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_1011850047932656417836788
|
10118500479326564178367884013185403772307597160310525268716343413895303785703424874466920725721331013642916248324556965062173537315587018557815067156723751
| 2025-04-16T20:44:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.467527
|
[
[
0.17228431,
0.47911684,
-0.26106781
],
[
0.52487395,
0.34692637,
-0.50534003
],
[
-1.33892295,
-1.38596614,
0.84191948
],
[
-1.77447498,
-1.90800892,
-0.00612093
],
[
0.30331828,
0.23326481,
1.36271524
],
[
-0.07670217,
-0.24507492,
0.11278569
],
[
0.6552045,
0.75149869,
2.43419208
],
[
-0.84296677,
0.81103334,
0.94148072
],
[
0.96955533,
-0.43325002,
0.56657284
],
[
1.29415677,
1.95984243,
-0.36170581
],
[
1.8495485,
-1.92827503,
-0.81058232
],
[
0.97388462,
-0.4309887,
-0.05307918
],
[
-0.82650545,
-0.60265606,
-0.38463338
],
[
-0.07423409,
1.13375764,
-2.50378651
],
[
0.42042082,
-0.69555369,
0.48938363
],
[
0.77143461,
-0.72434861,
-0.47078568
],
[
-0.71002833,
-0.60774365,
-0.57743911
],
[
0.33444335,
-0.82739617,
0.60805936
],
[
0.07149191,
-1.77976905,
0.84227408
],
[
0.52663625,
-1.30435174,
-0.87414706
],
[
-0.47613173,
1.3098977,
0.45032616
],
[
-0.55930375,
-0.03485735,
0.17899538
],
[
-0.48762702,
0.82346562,
0.44247055
],
[
0.21965515,
1.00160208,
-1.64997443
],
[
-0.90072655,
-0.15322597,
0.09615165
],
[
0.48326555,
-0.66917702,
0.38615992
],
[
0.49043012,
0.02244399,
-0.22244236
],
[
-0.71489325,
1.29828644,
-0.52214205
],
[
-1.22242538,
0.51119952,
0.75093469
],
[
-1.63728253,
-0.04657568,
-0.85015161
],
[
1.53581509,
1.22099786,
1.44704817
],
[
0.70510821,
0.82003213,
-0.18610437
],
[
-0.34243555,
-0.15354,
0.50509607
],
[
-0.88054656,
-0.03183479,
-0.16766315
],
[
-0.64183804,
-0.51086159,
-1.14003916
],
[
-0.02971415,
0.13944018,
-0.1937534
],
[
0.48064578,
0.75841487,
0.42230487
],
[
0.75166544,
0.35436791,
0.71454429
],
[
-0.34549146,
-0.10387417,
0.54721813
],
[
-0.43151873,
0.98910023,
-0.2244033
],
[
-0.60534732,
0.7651876,
0.91339195
],
[
-0.07840808,
0.65117628,
-0.52657016
],
[
0.54010961,
0.12771457,
-0.7248575
],
[
0.37461669,
0.70970989,
-1.71704684
],
[
-0.16915557,
-0.22316256,
0.69530675
],
[
-0.38280049,
-0.13742937,
0.22271685
],
[
0.61361661,
-0.68754769,
-0.28361441
],
[
-0.15591571,
-1.21442738,
0.30208934
],
[
0.28437847,
0.76962773,
-0.29476743
],
[
-0.18087169,
0.81195686,
-0.43675403
],
[
0.4212913,
0.08839537,
-0.15336158
],
[
-0.88358426,
-1.36379467,
0.40599887
],
[
0.16938897,
0.61360318,
-0.73325971
],
[
0.49059605,
0.04515042,
0.13606237
],
[
0.01231168,
-0.03431134,
1.7600501
],
[
-0.8525771,
-0.31415774,
0.27222937
],
[
0.45657059,
0.59336944,
0.01134989
],
[
-0.04819608,
2.04325209,
-1.29168894
],
[
0.24833136,
-0.69850239,
-0.25395744
],
[
-0.02744242,
0.09396268,
-0.41087059
],
[
-0.13471269,
-0.03990183,
0.88730712
],
[
-1.32382787,
0.89296873,
0.11011773
],
[
0.18283142,
0.15599918,
0.59280477
],
[
0.07889183,
-0.12672957,
-0.55749036
],
[
-0.38298017,
-0.16188015,
0.27078181
],
[
1.00984085,
0.90285262,
0.41717519
],
[
0.37979623,
-0.07945887,
-0.01792756
],
[
-0.42124262,
0.24326618,
0.68084626
],
[
-0.21370735,
0.04884758,
0.00489725
],
[
0.36977366,
-1.12912775,
-0.04159543
],
[
-0.6308034,
-0.43437915,
0.02371534
],
[
-0.19074306,
0.23591222,
0.18932429
],
[
-0.02579537,
0.23363335,
-0.57600677
],
[
-0.5894324,
0.45446415,
0.41313747
],
[
-0.72505477,
-0.12540895,
0.45685183
],
[
0.30761211,
-0.41006651,
-0.28126692
],
[
-0.78351297,
0.30388629,
0.09878502
],
[
-0.56117149,
-0.28658456,
-0.13688792
],
[
0.02676502,
-1.11632779,
-0.52142256
],
[
0.88591635,
-0.2825777,
0.1542137
],
[
0.37161779,
0.33413346,
0.34755973
],
[
0.99569767,
0.89237052,
-0.13495828
],
[
0.80183181,
-0.37058072,
-0.49253622
],
[
-0.65160708,
-0.14269206,
-0.04658735
],
[
0.39298166,
-1.15657988,
0.49343541
],
[
-0.17170306,
-0.53992872,
-0.22989577
],
[
-0.01629943,
0.15225521,
-0.23449333
],
[
-0.02394842,
0.33386269,
-0.52754033
],
[
-0.16705807,
0.94784829,
-0.18861724
],
[
1.01275318,
-0.70739742,
0.98583374
],
[
-0.42820439,
-0.25403441,
-0.57328815
],
[
0.35892287,
-0.31556155,
-0.0810978
],
[
-0.34051896,
-0.55731542,
0.04557688
],
[
0.88169264,
-0.99069464,
-0.89723593
],
[
-0.26327311,
-0.34217615,
-0.16886781
],
[
0.5238134,
0.424811,
-0.57611045
]
] |
[
[
0.01813390987785908,
-0.010087603364184605,
0.004852217957167685
],
[
-0.010087603364184605,
0.014113459824865771,
0.005171239264409569
],
[
0.004852217957167685,
0.005171239264409569,
0.021173944307751068
]
] | true
| null | null | null | null | null | 2.792153
| 1.091726
| null |
CO_3451376370338327118048676
|
3451376370338327118048676177601021809807518300059066814013486104272993572993323466326877211727982586343340072798518248205649607709050753510777996414332159
|
418061285090785623351875492786826717624572523313070106170851328665149974585382225309248739103603955577019579265940392403179440750359858054339144452186407
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05654862,
1.56008554,
8.84105288
],
[
1.06193435,
10.40268162,
6.47046099
],
[
2.03801677,
5.66479281,
4.09310434
],
[
2.38672642,
7.09238208,
1.04832178
],
[
10.93003892,
5.31813789,
10.23102385
],
[
9.23480916,
8.54140347,
4.85365892
],
[
7.49403042,
0.20605111,
7.7536131
],
[
5.86181869,
2.55912525,
6.1486665
],
[
9.68541702,
2.57630538,
0.2585416
],
[
9.72185558,
0.46909871,
5.22918097
],
[
1.31771529,
10.10559915,
9.862376
],
[
5.90571764,
6.57401796,
4.52552373
],
[
4.52585524,
10.31216836,
5.95932251
],
[
6.34341469,
2.83812406,
10.02802967
],
[
5.15220823,
6.42300728,
9.54002263
],
[
10.85074089,
5.94659217,
7.10694271
],
[
7.35322846,
5.01035636,
1.31468293
],
[
3.93018448,
1.05280715,
2.94161849
],
[
8.20052809,
7.86548788,
8.12562333
],
[
10.22851458,
6.16190021,
2.15276937
],
[
2.50380657,
2.02297962,
5.80234478
],
[
4.22978042,
9.60263392,
0.3018368
],
[
0.46134963,
2.77918706,
3.34504421
],
[
9.09723238,
10.59123265,
10.940549
],
[
2.87203125,
7.63096753,
7.02929076
],
[
3.1308476,
1.25041345,
11.02614308
],
[
2.79856104,
4.05305097,
8.54905703
],
[
3.76378635,
4.11668646,
0.78819665
],
[
7.19082263,
8.04321523,
0.28028562
],
[
7.49164827,
10.93599429,
2.30741548
],
[
3.31102666,
8.58304897,
3.69641755
],
[
8.50438235,
3.79732318,
4.81678338
],
[
0.93006552,
5.24008929,
8.63090307
],
[
7.64988562,
7.40477135,
4.97762879
],
[
5.80936389,
0.36953031,
6.71368436
],
[
10.60805738,
9.94946671,
5.60898163
],
[
3.89360159,
8.16387257,
1.81969178
],
[
0.09260186,
4.83187661,
3.10672155
],
[
9.99107494,
2.24585229,
4.10407633
],
[
3.58143008,
5.99151735,
8.15059264
],
[
9.73584338,
7.49694223,
6.58755972
],
[
7.86695042,
9.57934535,
7.32285473
],
[
1.21033856,
6.45606872,
6.15346513
],
[
8.3026683,
8.51457407,
10.0808877
],
[
9.27266584,
0.87204892,
7.07079646
],
[
1.70546838,
8.8764268,
8.07165785
],
[
3.46946908,
5.98946535,
11.13764988
],
[
2.90155493,
0.1700927,
6.50403951
],
[
9.78178494,
4.65216489,
0.61416579
],
[
1.82354202,
3.80540602,
4.9645835
],
[
2.69475879,
3.31901581,
10.42924443
],
[
4.93938431,
1.70553285,
10.49325605
],
[
8.6872583,
0.71193925,
1.19134502
],
[
5.6429858,
3.87838815,
0.9679052
],
[
8.49099739,
9.47324682,
1.06677456
],
[
10.98117553,
9.96231114,
10.79238815
],
[
2.76875775,
5.01934216,
2.31326402
],
[
2.21467551,
8.59824632,
11.24114386
],
[
6.5114973,
4.56273021,
5.40133192
],
[
10.22699506,
7.51772946,
3.59767315
],
[
8.61644985,
10.45674148,
3.94490214
],
[
1.40905719,
0.81116278,
10.10393891
],
[
3.36973062,
10.66012811,
10.08222821
],
[
9.77354949,
6.30253597,
8.96863643
],
[
9.89231309,
4.62189788,
6.01745681
],
[
8.3765551,
6.75885721,
1.35051785
],
[
6.06868848,
9.7272677,
1.23534027
],
[
6.15929441,
6.04554866,
2.68683127
],
[
5.18869947,
8.63928887,
4.62548482
],
[
2.32539378,
9.09861414,
5.51321214
],
[
9.98663285,
1.08445354,
10.22228106
],
[
6.65812707,
6.11766273,
10.98211928
],
[
4.41012727,
8.85655986,
7.30461721
],
[
0.33394702,
10.96022503,
8.21281057
],
[
5.24465181,
4.37065172,
9.41223469
],
[
2.02830417,
1.5901928,
3.76716629
],
[
1.55417922,
2.54838756,
7.79671626
],
[
0.37344104,
6.45760263,
0.58716521
],
[
3.42526276,
11.26975415,
1.28878335
],
[
5.90379876,
0.77229902,
2.67020493
],
[
4.40130189,
1.90703311,
4.83627384
],
[
6.52927949,
6.80694503,
8.16247836
],
[
7.49018755,
0.02729108,
9.72420725
],
[
3.74784476,
6.60741985,
4.81409409
],
[
0.38119521,
0.99857928,
5.69076785
],
[
1.7225146,
7.46362043,
3.09375963
],
[
8.5596564,
4.58541344,
3.00553177
],
[
10.86755361,
3.31401336,
10.00346483
],
[
3.27639347,
2.31320012,
1.48220202
],
[
7.84905958,
3.42405661,
11.11204544
],
[
11.25834926,
2.39921702,
1.53973484
],
[
3.64399356,
10.59759771,
3.95859027
],
[
7.63146218,
2.0763111,
5.26994957
],
[
5.2267475,
8.26400734,
10.57545875
],
[
6.83470187,
2.35702033,
8.05893555
],
[
3.91847131,
3.02328382,
7.15913773
]
] |
[
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_5858"
] | 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_1011980093656966148158828
|
10119800936569661481588281552469516537498485610624214389050632010222997420526741852129203383013219514862695649237995622543263820611432484283997655490759316
| 2025-04-16T17:20:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.582271
|
[
[
0.12130811,
0.31644817,
-0.23897013
],
[
1.52880898,
-0.0438619,
-0.28473417
],
[
0.45976548,
-0.11001928,
0.93314589
],
[
-0.18389467,
-0.61165901,
0.93955481
],
[
-0.46309237,
-0.77438294,
0.02105757
],
[
0.16281945,
0.25557871,
1.28881188
],
[
0.21050186,
-0.14939461,
0.05506124
],
[
-0.15616357,
-0.15920737,
0.12692018
],
[
1.26810583,
-0.8797243,
0.01092354
],
[
0.64470376,
-0.17075833,
1.41081113
],
[
-0.53799448,
0.62275553,
-0.64362258
],
[
0.06418162,
0.56087963,
-0.48309219
],
[
-1.14017468,
1.10878131,
-0.36222451
],
[
1.21259131,
0.49185951,
0.1915251
],
[
0.96181866,
0.09726,
1.01054463
],
[
-0.23571612,
0.27680777,
0.03361962
],
[
0.56947371,
0.30566156,
0.30588735
],
[
1.3295968,
0.03871488,
1.77664608
],
[
0.40503442,
0.48143262,
-0.86080119
],
[
-0.85375005,
0.04230904,
-1.45789825
],
[
-1.99682757,
0.4672448,
0.23742942
],
[
1.81230445,
0.18620093,
-0.07879352
],
[
0.57283639,
0.2027297,
0.63870264
],
[
0.44828531,
1.16252895,
1.4039083
],
[
0.40427125,
0.06170131,
-1.12567664
],
[
-1.66284221,
-0.19212693,
-0.33705315
],
[
-0.3013541,
0.26133799,
1.07473338
],
[
-0.37878793,
0.39183452,
0.33242062
],
[
-1.15928252,
-0.93616369,
0.62473965
],
[
0.0297862,
0.73877328,
-0.61279237
],
[
-0.09001527,
-0.74898144,
0.24089172
],
[
-1.09308528,
-0.72718622,
-1.02948816
],
[
0.10972491,
0.27993991,
-0.94590216
],
[
-0.17621977,
-0.12486375,
0.05625431
],
[
0.37087749,
0.11799823,
-0.34221924
],
[
-1.02688228,
-0.10514331,
-0.88021484
],
[
-0.20662655,
0.08125797,
-0.02385388
],
[
-0.31174376,
-0.16317121,
0.53243548
],
[
-0.40056945,
0.40089051,
0.21956777
],
[
-0.62698949,
0.05124263,
-1.14565532
],
[
-0.33467757,
0.32231718,
0.31370703
],
[
0.42945698,
-1.06986709,
0.02294427
],
[
0.08217818,
-0.40441173,
-0.06350988
],
[
0.59899082,
-0.10693374,
-0.28097171
],
[
-0.42714687,
0.06539711,
0.10520834
],
[
0.0804488,
0.23615811,
0.35509466
],
[
0.54556926,
0.01624279,
-0.22930906
],
[
0.46828592,
-1.13163377,
-0.50611327
],
[
-0.68722791,
0.11281089,
0.42717818
],
[
-0.33886151,
0.82729555,
-0.42746208
],
[
0.19380112,
-0.40116104,
0.45501705
],
[
-0.15012284,
0.24891078,
0.3413597
],
[
-0.18503585,
0.42270572,
-0.69224527
],
[
-1.71998787,
-0.6758637,
-0.3400051
],
[
0.2632296,
-0.8961478,
-0.49555369
],
[
0.34810043,
0.07813959,
-0.4197323
],
[
0.12967592,
-0.42155811,
-0.00274582
],
[
0.02560639,
0.76904874,
-0.48807657
],
[
0.85374868,
-0.30536031,
-0.03284759
],
[
-0.18395699,
-0.8802958,
-0.97727696
],
[
-0.02435091,
-0.34506239,
-0.61781299
],
[
-0.39607506,
-0.71687611,
-0.04727762
],
[
-0.93326297,
-0.70217127,
0.88217308
],
[
0.07205565,
1.00789909,
0.35397432
],
[
0.37586127,
0.37543996,
0.18224401
],
[
1.04479706,
0.49925367,
0.14070247
],
[
0.35323329,
-0.26341442,
-0.14442793
],
[
-0.01606499,
0.22916093,
0.58897169
],
[
-0.45208146,
0.07646374,
-0.17149108
],
[
-0.46693916,
0.35225429,
0.68008372
],
[
0.64415253,
-0.58215451,
0.02858812
],
[
-0.43207766,
0.84878051,
-0.56568063
],
[
0.04966478,
-0.94448875,
0.58305104
],
[
-0.01148166,
0.51144181,
0.69899986
],
[
0.11902612,
0.10590303,
-0.12482902
],
[
0.26065948,
-1.03879881,
-0.02862518
],
[
0.36994626,
0.17287774,
0.87171427
],
[
-0.86463934,
-0.05046244,
-0.05858935
],
[
-0.51961199,
0.24211254,
-1.19088596
],
[
-0.81856043,
0.05551116,
-0.12473668
],
[
1.32616223,
-0.17565479,
-0.7870945
],
[
-0.98950957,
-0.65952363,
-0.33753264
],
[
0.05186118,
-0.67397557,
-0.76342332
],
[
0.7776202,
0.11150621,
-0.24096161
],
[
0.65899767,
-1.13753488,
0.24739096
],
[
-0.39798311,
-0.74503047,
-0.05356967
],
[
0.30213951,
0.05101251,
0.90631133
],
[
-0.07383585,
0.54002839,
0.07629577
],
[
-0.05676327,
0.21883704,
-1.65278458
],
[
-0.83804061,
1.04567553,
0.49483982
],
[
0.11372321,
0.04508936,
-0.1639425
],
[
0.52206851,
-0.19399397,
0.22499891
],
[
-0.5664383,
-0.05769569,
0.25442463
],
[
0.24074002,
0.54055024,
-0.09540009
],
[
0.3842502,
0.79330866,
-0.2257629
],
[
0.45751244,
0.52273575,
0.51612852
]
] |
[
[
0.031014433499340698,
-0.00745002657949158,
0.002583803662003854
],
[
-0.00745002657949158,
0.02675138182867685,
0.007666896077828476
],
[
0.002583803662003854,
0.007666896077828476,
0.031124516762140987
]
] | true
| null | null | null | null | null | 2.219414
| 0.974379
| null |
CO_2404835260843969081179492
|
240483526084396908117949260754773939210177760756686848077696138842024179039144483978729603601723379738974577351331138487478179118104113143022744385565994
|
8097746538215749615248302217233439976318651310728648992882948922860390590887358964192184254773582344334848971745647714321963282540260933754490866843782069
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22725315,
1.4922034,
8.48717015
],
[
0.856614,
10.411467,
6.44062201
],
[
2.01421837,
5.67095031,
3.97366334
],
[
2.38856011,
7.05843626,
1.06939418
],
[
11.25514073,
5.1782611,
10.25154903
],
[
9.19415511,
8.48142358,
4.73769552
],
[
7.49322138,
0.5012377,
8.15602856
],
[
5.80991972,
2.59126821,
6.15125428
],
[
9.71773672,
2.46702563,
0.04547682
],
[
9.53921947,
0.74219641,
5.27231393
],
[
1.40962332,
9.99302091,
9.8358772
],
[
5.95546638,
6.30658628,
4.41491163
],
[
4.38235469,
10.57977542,
6.11997702
],
[
6.16757393,
2.65192175,
10.08041548
],
[
5.20285914,
6.40586544,
9.57893499
],
[
10.91988265,
5.92035973,
7.09692252
],
[
7.33451363,
4.85882157,
1.16193067
],
[
3.88606223,
1.02277693,
2.94938354
],
[
8.45223628,
7.97746872,
8.40385399
],
[
10.26243537,
6.06595239,
2.15653282
],
[
2.48872886,
2.13433517,
5.84152837
],
[
4.1413689,
9.51647223,
0.26372442
],
[
0.49400808,
2.77587056,
3.13178557
],
[
9.23208792,
10.48328061,
11.02460475
],
[
2.72050564,
7.62400088,
7.01878645
],
[
2.93428102,
1.17017485,
11.21036759
],
[
2.85897542,
4.14335339,
8.46393596
],
[
3.8219645,
4.17877806,
0.47762635
],
[
7.22507333,
8.14187297,
0.48556145
],
[
7.4144367,
10.94646201,
2.40344181
],
[
3.54675214,
8.57708238,
3.81596981
],
[
8.65318286,
3.92720221,
4.77004944
],
[
1.07125246,
5.28430139,
8.55805723
],
[
7.79517295,
7.05927238,
4.71028515
],
[
5.90209751,
0.36355589,
6.79743829
],
[
10.48915124,
10.04336819,
5.57763945
],
[
3.91331716,
8.27125746,
1.83538876
],
[
0.29725253,
4.85379861,
2.98758509
],
[
10.13300408,
2.32741248,
4.10775446
],
[
3.64644562,
6.2072865,
8.2716046
],
[
9.7043649,
7.5531402,
6.65767808
],
[
7.94706756,
9.90448035,
7.94973987
],
[
1.16651608,
6.52970072,
6.02314821
],
[
8.30573804,
8.76414766,
10.28983906
],
[
9.31539286,
1.07862052,
7.28735301
],
[
1.5430263,
8.71987823,
8.1414387
],
[
3.65194691,
6.10799341,
11.14597257
],
[
2.70010078,
0.25018799,
6.74879022
],
[
10.07134912,
4.56734099,
0.45233312
],
[
1.90932417,
3.81409669,
4.82991909
],
[
2.33206077,
3.76704053,
10.40908667
],
[
4.37851148,
1.92096653,
10.29764331
],
[
8.78099651,
0.61418539,
1.24016757
],
[
5.78289681,
3.6910444,
0.71563699
],
[
8.51700562,
9.47862666,
1.41828341
],
[
11.0508466,
9.86146386,
10.96019943
],
[
2.90017284,
5.24326122,
2.12548589
],
[
2.29198395,
8.61111193,
11.11424439
],
[
6.4261629,
4.41563207,
5.34142419
],
[
10.37592813,
7.58826068,
3.5623731
],
[
8.36524685,
10.57419437,
4.25227535
],
[
1.29040053,
0.90077262,
10.05430075
],
[
3.42132947,
10.76707986,
10.09298267
],
[
9.96243021,
6.08985344,
8.95948396
],
[
9.87571995,
4.56410199,
6.10685638
],
[
8.37818202,
6.71108536,
1.42160319
],
[
6.05499173,
9.79522439,
1.23387729
],
[
6.08282878,
5.64846342,
2.59150228
],
[
5.44666847,
8.27251028,
4.32395334
],
[
2.25039136,
9.04314125,
5.45123983
],
[
9.59342719,
0.91152822,
9.95032312
],
[
6.74793201,
6.02270885,
11.0118896
],
[
4.29153905,
8.94386176,
7.07762874
],
[
0.1717654,
10.76615515,
8.25022596
],
[
4.84101412,
4.33134304,
9.59201235
],
[
1.93917686,
1.54774336,
3.79250755
],
[
1.45626777,
2.71665133,
7.62561477
],
[
0.50853064,
6.41861673,
0.54946624
],
[
3.47256692,
11.13190433,
1.42626836
],
[
5.95912957,
0.88887104,
2.80117771
],
[
4.29742191,
1.73578626,
5.00677542
],
[
6.84172064,
7.05300883,
8.43055899
],
[
6.91877529,
0.76561889,
10.04241651
],
[
3.63116387,
6.52122587,
4.92801533
],
[
0.20106181,
1.085446,
6.03083871
],
[
1.86103547,
7.53632262,
3.05050613
],
[
8.7748559,
4.56612533,
2.82848397
],
[
10.8250099,
3.13984372,
9.72646976
],
[
3.26324915,
2.44712856,
1.63884666
],
[
7.95068883,
3.16429889,
11.00456278
],
[
11.24678201,
2.18125107,
1.40857976
],
[
3.82450583,
10.58060259,
4.09819062
],
[
7.86687949,
2.1464246,
5.28460853
],
[
5.32922159,
8.16369425,
10.63011057
],
[
6.53480287,
2.45130373,
8.0538862
],
[
3.94122264,
3.21215537,
6.94363981
]
] |
[
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_3425"
] | 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_1012018820709283551725294
|
10120188207092835517252943770488151826062992460540799977726484477849506718983349807801814036057595021028380690566739522199771840963031999778455619557415442
| 2025-04-16T19:57:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.859855
|
[
[
-0.4123919,
-0.11070683,
0.7658148
],
[
0.31323189,
-1.4587702,
0.237265
],
[
-0.08004366,
0.9916431,
-1.17984292
],
[
0.94151063,
-0.62168128,
-1.34622933
],
[
0.12304366,
-0.33374258,
0.86892845
],
[
-1.08966473,
0.27209395,
0.39949021
],
[
0.22022403,
0.33516772,
-0.15782012
],
[
1.05600143,
-0.1330015,
-0.16198448
],
[
0.71949435,
0.07633893,
0.87772757
],
[
0.6695005,
0.15927344,
0.30839583
],
[
0.09486916,
1.11948469,
0.46475298
],
[
-0.20545436,
0.71641721,
0.09832787
],
[
0.13668638,
-0.56521433,
-0.44934087
],
[
-0.02909509,
-0.35343616,
0.27675774
],
[
-0.24292287,
1.76427672,
1.09426844
],
[
-0.11920523,
0.4516899,
-0.77079142
],
[
-0.0283288,
0.23602397,
-0.57313836
],
[
-0.14626182,
0.47401296,
-0.84328032
],
[
-1.2872316,
0.58298198,
0.76886527
],
[
-0.20377283,
-0.0188206,
-0.28556632
],
[
1.14168448,
-0.89248296,
0.79862073
],
[
-1.53206032,
0.34111349,
-0.74466495
],
[
0.33784413,
-0.61676569,
-0.7968985
],
[
1.69520081,
0.17711446,
-0.14336299
],
[
-0.43238739,
0.74554957,
-0.14139823
],
[
-0.90767142,
-0.75658532,
-0.73611067
],
[
0.56689435,
-0.60212206,
-0.29312983
],
[
0.14582141,
-0.3398494,
0.89718522
],
[
0.91072234,
-1.06259065,
-0.04677271
],
[
0.3696621,
1.00398947,
-0.58095405
],
[
0.86259737,
0.11434132,
0.44835714
],
[
-0.76248531,
-0.12151891,
-0.03479967
],
[
-1.17935477,
0.2474218,
0.57846656
],
[
1.70212957,
0.34782449,
0.18164484
],
[
0.05918206,
0.2972541,
-0.2034206
],
[
-0.31579269,
0.80911743,
-0.28060262
],
[
-0.33144898,
0.28927907,
-0.81018693
],
[
-0.46384669,
0.70564254,
-0.44761179
],
[
0.09635451,
-0.06787047,
0.37343573
],
[
-0.09359967,
0.01080736,
-0.34451281
],
[
0.28783823,
-0.14619908,
0.03927235
],
[
0.19996605,
-0.72163298,
0.03301749
],
[
-0.55851661,
-0.19299338,
-0.16928998
],
[
-0.41405988,
-0.04676241,
0.0088344
],
[
-0.33968601,
-0.09978076,
-1.05661393
],
[
0.25574564,
-0.2709841,
0.43189645
],
[
-0.06568449,
-0.30879624,
0.01127855
],
[
-0.31000695,
0.40574914,
0.64617117
],
[
0.42010992,
0.13639145,
-0.53303323
],
[
-0.21997069,
0.1061693,
-0.07201044
],
[
-0.55234586,
0.01455127,
0.33821129
],
[
0.64224669,
-0.04611291,
-0.20534705
],
[
-0.66060497,
-0.61413898,
1.0776839
],
[
-0.36627563,
-0.01744975,
-0.11585659
],
[
-0.54815489,
-0.1499298,
0.08453598
],
[
-0.61414481,
-0.36924379,
-0.40357593
],
[
-0.36284581,
0.11459014,
0.34783142
],
[
-0.39774397,
0.54432494,
-0.34778334
],
[
0.85848777,
0.21875724,
-0.9711676
],
[
0.19237179,
-0.92741431,
-0.90586302
],
[
-0.05164829,
0.14158204,
-0.43696094
],
[
0.46049168,
0.20381007,
0.62632622
],
[
-0.65166065,
-1.12025505,
-0.42545749
],
[
-0.10661454,
0.62366829,
-0.56876395
],
[
0.05052129,
-0.19337044,
0.18544896
],
[
0.49134533,
0.8093316,
0.30675004
],
[
1.14439315,
-0.64749065,
1.20641062
],
[
0.15749282,
-0.72253569,
0.28451831
],
[
-0.17690295,
-0.28581673,
-0.0537944
],
[
-0.81141577,
0.36387484,
0.47610554
],
[
-0.46720079,
-0.37194262,
0.15380509
],
[
-0.41250189,
0.21062514,
-0.65495989
],
[
0.18953517,
0.58122184,
0.56363286
],
[
-0.11780728,
0.59160606,
-0.47175384
],
[
-0.14540335,
-1.03377427,
0.33241523
],
[
-0.60904759,
0.00945153,
-0.29306538
],
[
0.70823609,
0.280345,
-0.21488706
],
[
0.00157739,
0.1652161,
-0.02390616
],
[
0.55461914,
-0.61803744,
-0.14869265
],
[
0.24089436,
-0.62378494,
0.18221961
],
[
-0.35089682,
-0.560274,
-0.88760299
],
[
0.81364902,
-0.09193653,
-0.31427308
],
[
0.00463292,
0.85933164,
0.01805385
],
[
0.11845654,
-0.51198551,
-0.43327271
],
[
-1.03192843,
-0.70664591,
-0.26259666
],
[
-0.16862108,
-0.08011984,
0.38217395
],
[
0.17185671,
-0.50166022,
1.97749337
],
[
0.09873745,
0.23630722,
-0.38977147
],
[
0.09784149,
1.20390984,
0.28563356
],
[
-0.27500947,
-0.70090924,
-0.63477252
],
[
-0.00207441,
-0.43325056,
0.24205269
],
[
0.40060154,
0.02114626,
0.98631138
],
[
0.23220155,
0.42778945,
0.32331063
],
[
0.29613634,
0.37635467,
-0.3044718
],
[
0.08069129,
0.09480855,
0.86844762
],
[
-0.72846715,
0.2040746,
0.77103197
]
] |
[
[
0.04486041050462444,
0.004152120910788415,
-0.0032349674141494
],
[
0.004152120910788415,
0.03728004818855487,
0.005317331241387192
],
[
-0.0032349674141494,
0.005317331241387192,
0.02668619535756991
]
] | true
| null | null | null | null | null | 2.090241
| 0.910816
| null |
CO_3079301803286038143027876
|
3079301803286038143027876859832494630202310852286701991055010675443863768357867433124895440871841089783694445428739340059158279133477571787583657450551795
|
2035321169573160606416371641991933217793478207985305295545579675939777706431803886823866929759889736459854930276754603345364025007627739080211493760676936
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32285519,
1.44985626,
8.31514689
],
[
1.13665603,
10.35661272,
6.37919296
],
[
1.9807545,
5.591009,
4.15019043
],
[
2.18181721,
7.18147099,
0.98003915
],
[
11.22983357,
5.04579893,
10.21810725
],
[
9.21986922,
8.44286606,
4.85380949
],
[
7.78049597,
0.40041817,
8.24078312
],
[
5.64896554,
2.60507451,
6.61379431
],
[
9.59809496,
2.42229815,
11.22881708
],
[
9.7430722,
0.56850272,
5.12259414
],
[
1.40305932,
9.76176902,
9.71807072
],
[
5.73083254,
6.5033986,
4.43897265
],
[
4.64362467,
10.64885101,
5.9132408
],
[
5.83490262,
2.52018513,
10.36865478
],
[
5.24943832,
6.32741373,
9.67719098
],
[
10.89496444,
5.89920417,
7.00473566
],
[
7.18608778,
4.77908623,
1.33103952
],
[
4.14223754,
1.14775197,
3.10338692
],
[
8.55608238,
7.77343483,
8.50141117
],
[
10.17908873,
5.81559503,
2.12996287
],
[
2.39764289,
2.13645822,
5.9213335
],
[
4.75999616,
10.25707343,
0.06253278
],
[
0.88497118,
2.64669509,
2.97371613
],
[
9.29680107,
10.38693671,
11.07839112
],
[
3.03468271,
7.54760821,
6.70792827
],
[
2.31365999,
1.3241013,
0.14236159
],
[
2.76399877,
4.32102681,
8.58350057
],
[
3.52970672,
4.32175904,
0.52319425
],
[
7.15491973,
8.13201852,
0.61276784
],
[
7.57451113,
11.12121886,
2.40149721
],
[
3.31999434,
8.77669989,
3.38238392
],
[
8.39697503,
3.89587532,
4.72502353
],
[
1.05368236,
5.26648443,
8.21010201
],
[
7.32040936,
7.52358299,
4.91759633
],
[
6.17083107,
0.25347435,
6.86200812
],
[
10.6887759,
9.89376486,
5.4497926
],
[
3.32313161,
8.85851931,
1.41737602
],
[
0.260752,
4.59973977,
3.24447518
],
[
10.72595948,
1.55359983,
3.73032236
],
[
3.63837286,
6.29248201,
8.23916254
],
[
9.61263984,
7.55545109,
6.71276712
],
[
8.16958947,
9.82061188,
8.25244281
],
[
1.21593728,
6.48613723,
5.902601
],
[
8.53814147,
8.49034515,
10.46278285
],
[
9.39897685,
1.013462,
7.21298334
],
[
1.90993041,
8.91224245,
7.7534052
],
[
3.76260218,
6.26167016,
11.24979103
],
[
2.97945806,
0.07964618,
6.54858289
],
[
9.90256849,
4.42715196,
0.40917275
],
[
2.09493258,
3.71657531,
4.77368622
],
[
1.93706299,
4.39190958,
10.44262191
],
[
3.65234877,
2.45484285,
10.56808468
],
[
8.88132411,
0.73730385,
0.98727454
],
[
5.42731318,
3.69760205,
0.8012799
],
[
8.62046606,
9.51992921,
1.45422754
],
[
11.19747467,
10.1156224,
11.07921353
],
[
2.82182605,
5.26138794,
2.13559377
],
[
1.73473454,
8.01643365,
10.55290456
],
[
6.60404671,
4.13584824,
5.77429836
],
[
10.11533078,
7.28970752,
3.67449305
],
[
8.45450581,
10.48064626,
4.20645423
],
[
0.97487004,
0.97538225,
9.92306875
],
[
3.02503276,
10.86430305,
10.39559408
],
[
10.01805786,
6.16468433,
8.97058194
],
[
9.81484729,
4.64452855,
5.90204109
],
[
8.3502787,
6.56577265,
1.47595184
],
[
6.19384229,
10.00539199,
1.38131769
],
[
6.15896212,
5.38169191,
2.94082712
],
[
5.09255157,
7.956334,
3.33756251
],
[
2.36230364,
9.08265318,
5.17540412
],
[
9.19765277,
0.81778558,
9.79633741
],
[
6.56041683,
6.14742274,
11.29855307
],
[
4.65782808,
8.67966365,
6.32390248
],
[
0.21514229,
10.62195772,
8.19578429
],
[
4.92716403,
4.39660307,
9.49071177
],
[
2.24436789,
1.31029069,
4.02246458
],
[
1.51801779,
2.74321924,
7.80612591
],
[
0.26166913,
6.24492384,
0.68714124
],
[
3.61834856,
0.25120504,
1.36187788
],
[
6.14113711,
1.18757488,
2.66354043
],
[
4.57962064,
1.69800787,
5.20108754
],
[
6.78590141,
6.98985169,
8.53491424
],
[
5.90631754,
0.40485403,
10.44919509
],
[
3.713476,
6.33886451,
5.11260102
],
[
0.5926418,
1.07469403,
6.23257939
],
[
1.81461909,
7.41403495,
3.00556848
],
[
8.72095363,
4.34390865,
2.70320383
],
[
10.58626249,
3.1445431,
9.57637372
],
[
2.77801263,
2.50720985,
1.81439975
],
[
7.66979832,
3.15506995,
11.26284743
],
[
0.29496974,
2.26015041,
1.02772002
],
[
4.25642344,
10.60834526,
3.85707534
],
[
8.27707337,
1.97213327,
4.81354653
],
[
5.46322537,
8.43863719,
10.74728691
],
[
6.58862821,
2.27340258,
8.41247567
],
[
3.90790923,
3.33539324,
7.04822391
]
] |
[
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_502"
] | 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_1010680697782203963006259
|
1010680697782203963006259949988789785149550309741679053537330254263537477701456490079380759197268540517715044785948135852921759944249842640890358564438058
| 2025-04-16T18:33:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.275172
|
[
[
0.93751368,
-0.60920822,
0.06807619
],
[
-1.61674814,
1.24415447,
-0.34514194
],
[
-0.5624009,
-0.81320618,
0.74739322
],
[
0.32831032,
-1.33460611,
-0.07007653
],
[
-0.39637301,
0.51181556,
0.1199919
],
[
0.29271584,
0.71740149,
0.29375367
],
[
0.01797005,
0.91012487,
-1.73866237
],
[
-0.1404537,
-0.22167702,
-0.11093207
],
[
-0.0089185,
-0.30626451,
1.08272497
],
[
-0.14407733,
-0.47378868,
0.72116391
],
[
-1.69034519,
0.6624808,
-0.40705289
],
[
0.88855723,
-1.19845456,
0.96725513
],
[
1.48588493,
0.78180273,
-0.82227336
],
[
0.36021192,
0.56890818,
0.98018647
],
[
0.82995674,
-0.98643197,
1.23103764
],
[
-0.36595717,
0.60818873,
-1.63467517
],
[
-0.23762471,
-0.29910486,
-0.84772701
],
[
-0.77877201,
-0.48504475,
0.35222347
],
[
2.26663735,
0.53202574,
0.55976477
],
[
-0.22477242,
0.80267057,
0.28589585
],
[
0.7901483,
0.24984342,
0.16216756
],
[
-0.48131526,
-0.15576205,
-0.11749592
],
[
1.20440111,
0.49670699,
-0.43984979
],
[
1.09818301,
0.87548141,
1.06505891
],
[
-0.81860368,
-0.79533589,
0.51089277
],
[
-0.14282152,
0.94633166,
0.0074231
],
[
-0.81711665,
-0.07980091,
-0.3914591
],
[
0.71751386,
1.28024579,
0.67606473
],
[
1.30285542,
-0.49291364,
-1.37183933
],
[
1.02360428,
0.08274051,
-0.27118002
],
[
1.34840116,
-0.18304985,
0.85383793
],
[
-1.04412259,
1.46688854,
0.02251136
],
[
0.50563181,
0.41947884,
0.86041881
],
[
-0.72205317,
-0.76006808,
-0.59916896
],
[
-1.16038955,
-0.96257019,
-0.37268281
],
[
0.84128443,
1.01930146,
0.20561816
],
[
0.07915662,
0.15663568,
-0.25627954
],
[
0.29936548,
-1.08551759,
1.23720236
],
[
0.78054867,
-1.19067958,
-0.37042776
],
[
-0.12274169,
0.23886823,
-0.56019788
],
[
0.85119555,
-0.27910084,
0.25027923
],
[
-0.47795526,
-0.43142682,
0.00288293
],
[
-0.00922639,
0.30834478,
0.23962685
],
[
-0.95891258,
-0.82920197,
-0.44182803
],
[
0.02653677,
0.36990981,
0.22750203
],
[
0.88316005,
-0.4035545,
-0.17064886
],
[
-0.37646151,
0.80107582,
0.25589773
],
[
-0.90680698,
-0.14647314,
-0.19202805
],
[
0.43031327,
-0.96098453,
-0.26375904
],
[
0.60919818,
-0.5652651,
0.41668128
],
[
-0.07174854,
-0.41632304,
-0.73703339
],
[
-0.43480093,
-0.21667292,
-0.16361189
],
[
-0.84609441,
-0.23211082,
0.15445302
],
[
-0.14041409,
0.19977885,
0.22626966
],
[
-1.36948285,
-0.67179118,
0.34835881
],
[
0.95446677,
-0.62547908,
-0.41537352
],
[
-0.09954539,
0.57898598,
0.43244337
],
[
0.41142015,
0.03428257,
0.32089203
],
[
-0.0710694,
-0.75098479,
0.29220659
],
[
0.20771133,
-0.89113792,
-1.03958701
],
[
0.23623203,
0.11876349,
0.79453191
],
[
0.98084414,
0.47338258,
0.42086612
],
[
0.80856593,
-0.50958925,
0.22180011
],
[
0.03430609,
0.03196932,
-0.67772874
],
[
-0.05054943,
0.20777319,
0.64379002
],
[
-1.030613,
0.64919325,
0.73627212
],
[
0.10887901,
0.85281599,
0.70454258
],
[
0.36293822,
0.07674398,
-0.61627797
],
[
-2.03480391,
1.05582415,
-0.41113806
],
[
0.79447833,
-0.68681073,
0.14012723
],
[
-0.22946504,
-0.25290564,
-0.24588991
],
[
-0.45156924,
0.3187808,
-0.33055285
],
[
-0.45951993,
0.22456241,
-0.54987041
],
[
0.1842466,
-0.78777864,
-1.03247676
],
[
-0.7328011,
0.24659484,
0.49090633
],
[
-1.62126298,
0.27563393,
0.10285695
],
[
0.12215676,
-0.37763387,
-0.56696891
],
[
0.19265341,
0.42582088,
0.06245595
],
[
0.76895898,
-0.27481385,
-0.68459888
],
[
0.41760371,
0.23267918,
-0.41219783
],
[
0.23847111,
-0.11637604,
-0.0741515
],
[
-1.47162764,
-0.40713863,
0.26740506
],
[
-1.29448651,
-0.07127406,
0.95682605
],
[
0.61843078,
0.8169965,
0.1631438
],
[
-0.95517966,
-0.2645574,
-0.00064078
],
[
0.3961192,
0.67058692,
-1.09184945
],
[
0.65147277,
0.23179349,
0.37995503
],
[
0.39901094,
-0.12640212,
-0.43027824
],
[
0.0506305,
-0.52214302,
-0.07309859
],
[
-0.77527066,
-0.34231426,
-0.78079833
],
[
-0.23246105,
0.17345627,
-0.18009662
],
[
0.25027835,
0.13865734,
0.05712549
],
[
-0.65562442,
0.06613785,
-0.09009652
],
[
-0.38105739,
0.24992561,
-0.07786626
],
[
-0.09616504,
0.20006379,
0.18803707
],
[
0.25501508,
0.02793519,
-0.05178722
]
] |
[
[
0.02131382836116341,
-0.0035912222318704302,
0.007160995243003362
],
[
-0.0035912222318704302,
0.015601737901729343,
0.005759135141662904
],
[
0.007160995243003362,
0.005759135141662904,
0.022760514662729003
]
] | true
| null | null | null | null | null | 2.394584
| 1.052588
| null |
CO_1339953335674166140387118
|
13399533356741661403871186557982184875359572669408340028798693279752402691250597960439841848486515967810182265099827079397809581263369618481112669798110600
|
3624493822506873083629743724936769091859102546690110462825666009107146498649704189624711000407736945545213392029049509064600931593365895902941051930955128
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04223113,
1.67320477,
8.90379435
],
[
1.09486426,
10.35893222,
6.54902927
],
[
1.89246115,
5.66143224,
4.0364695
],
[
2.26455987,
7.02573566,
0.9760397
],
[
10.89488898,
5.32106069,
10.27675003
],
[
9.13310265,
8.54174834,
4.97043453
],
[
7.67138446,
0.22068867,
7.74396497
],
[
5.88442035,
2.61570503,
6.16985899
],
[
9.68347242,
2.51877607,
0.26645688
],
[
9.82941584,
0.57704712,
5.22534048
],
[
1.44616147,
10.00346777,
9.82023653
],
[
5.83864013,
6.64764293,
4.50956368
],
[
4.44754096,
10.2447581,
6.12948353
],
[
6.28659495,
2.88611898,
9.91859357
],
[
5.18081398,
6.56193295,
9.37107194
],
[
10.84202031,
5.82427494,
7.18301181
],
[
7.32062666,
5.04714499,
1.24483251
],
[
4.03736985,
1.01495807,
3.02696468
],
[
8.20460118,
7.88315451,
8.1381588
],
[
10.20636644,
6.10289443,
2.1027519
],
[
2.4216356,
2.1134002,
5.83753833
],
[
4.22480176,
9.53054149,
0.29354425
],
[
0.45390601,
2.79140042,
3.37222176
],
[
9.20352623,
10.51900427,
10.8170101
],
[
2.70161045,
7.57289327,
6.94939646
],
[
3.14350248,
1.14602863,
11.11811354
],
[
3.00923495,
4.11051276,
8.60343174
],
[
3.71052907,
4.12187879,
0.70304759
],
[
7.22150691,
8.14385688,
0.36077075
],
[
7.52275627,
10.96682676,
2.26214452
],
[
3.22832513,
8.61696704,
3.72540647
],
[
8.56787372,
3.71619011,
4.78283823
],
[
0.8177951,
5.16670779,
8.59852775
],
[
7.46089364,
7.57652281,
5.20270812
],
[
5.91916231,
0.26050082,
6.6275604
],
[
10.59581829,
9.93871146,
5.59622048
],
[
3.72926543,
8.2285659,
1.82355131
],
[
0.18575604,
4.86347881,
2.92168165
],
[
10.0396095,
2.403619,
4.25122091
],
[
3.45722229,
6.13573756,
8.2360928
],
[
9.61559617,
7.45180711,
6.70623631
],
[
8.10290962,
9.65466239,
7.22406274
],
[
1.13995066,
6.37070916,
6.03813075
],
[
8.39386246,
8.72691399,
10.04967897
],
[
9.52233856,
0.85349395,
7.14448862
],
[
1.4182527,
8.80064989,
8.02673595
],
[
3.45725763,
5.91546955,
11.0085237
],
[
2.97280931,
0.11675488,
6.68804728
],
[
9.6610032,
4.81630833,
0.5650327
],
[
1.54149058,
3.83518484,
4.91839042
],
[
2.7976566,
3.26505939,
10.45107432
],
[
5.03614808,
1.56772982,
10.52492487
],
[
8.73556852,
0.81470383,
1.15458935
],
[
5.6396548,
3.97958212,
0.68545552
],
[
8.65754281,
9.5690929,
1.14968853
],
[
11.04989832,
9.90864781,
10.76533591
],
[
2.76697063,
5.15703518,
2.16525737
],
[
2.29740661,
8.54094406,
11.00075174
],
[
6.57428363,
4.43566816,
5.32832383
],
[
9.99147057,
7.47131512,
3.66543259
],
[
8.59468442,
10.57581721,
3.9489154
],
[
1.28878732,
0.85435046,
10.28539289
],
[
3.36619421,
10.70445226,
10.12235351
],
[
9.72194191,
6.26525007,
9.02708909
],
[
9.86607737,
4.5628878,
6.01761271
],
[
8.5036525,
6.83163813,
1.24969595
],
[
6.08284464,
9.62532214,
1.19014386
],
[
6.10183614,
6.11452818,
2.70153601
],
[
5.1625009,
8.51519357,
4.63603116
],
[
2.19411306,
9.01295763,
5.49623503
],
[
10.01824887,
1.07348324,
10.26603862
],
[
6.68821655,
6.21671496,
10.9468897
],
[
4.31755679,
8.69777008,
7.38953582
],
[
0.44509082,
11.12156033,
8.29642617
],
[
5.18945923,
4.39804374,
9.17951359
],
[
2.2199109,
1.68305456,
3.754283
],
[
1.53853254,
2.72224892,
7.89208933
],
[
0.33727904,
6.42044872,
0.5576967
],
[
3.34586821,
11.12898595,
1.3922609
],
[
5.97285679,
0.65901495,
2.90397764
],
[
4.39816372,
1.98528201,
4.91665836
],
[
6.64076759,
6.83092493,
8.0512216
],
[
7.86723116,
0.01253309,
9.57188359
],
[
3.58952641,
6.47231711,
4.8206122
],
[
0.62902654,
0.91757729,
5.6407191
],
[
1.57268684,
7.41976725,
3.12374862
],
[
8.43676963,
4.46594015,
2.90191827
],
[
10.70200224,
3.37516087,
9.98435482
],
[
3.46092365,
2.32864151,
1.52998757
],
[
7.85443002,
3.29543675,
11.21177381
],
[
11.247525,
2.35893695,
1.57258385
],
[
3.66874263,
10.54874548,
4.0811818
],
[
7.81212468,
1.9694007,
5.42487291
],
[
5.36133826,
8.29544979,
10.44113672
],
[
6.78840841,
2.27287281,
8.04381479
],
[
3.92472987,
3.18905351,
7.05838788
]
] |
[
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_4826"
] | 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_1010979989480094325892412
|
10109799894800943258924129610224791508964365714308570824608498316318296153182737899316658293632001816404457636290951779746785861788720872016819168237425122
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.764606
|
[
[
0.04742542,
0.40398497,
-0.77154372
],
[
-0.14071501,
-0.00209639,
-0.96637521
],
[
-1.05982329,
0.18345603,
-1.12817535
],
[
-0.90606075,
-0.32628118,
-1.16177374
],
[
-0.39207797,
-0.87941092,
0.37513937
],
[
-0.40479326,
-0.50125631,
0.11188498
],
[
-0.25377351,
0.63967562,
-0.36780717
],
[
1.04620458,
0.54630558,
-0.25830211
],
[
0.18515295,
0.46544247,
0.03156137
],
[
0.1832465,
0.39216052,
-0.17793965
],
[
0.14532016,
-1.54214441,
0.12100968
],
[
0.58257295,
0.98191068,
-1.89196356
],
[
-1.48570747,
-0.04810365,
0.14851553
],
[
-0.37083928,
-0.82287089,
0.10661208
],
[
0.46110631,
-0.07330691,
0.53889237
],
[
-1.22116121,
-0.37054355,
0.55391542
],
[
-0.0422165,
0.70175919,
0.90276627
],
[
-1.23614254,
0.6738629,
-0.11738586
],
[
0.73135501,
-0.69899299,
-1.06936128
],
[
-0.07816578,
0.32284325,
0.64867472
],
[
-0.02523076,
-1.28484423,
-0.32918723
],
[
-0.72386285,
1.77833311,
-0.54064116
],
[
0.37544192,
-0.42553076,
0.09113837
],
[
-0.51152958,
0.16337387,
1.00144393
],
[
-1.00791001,
1.11767469,
-0.31126848
],
[
1.97490468,
-1.09689464,
-0.67413
],
[
0.66871968,
-0.67128252,
1.03537455
],
[
1.1611791,
0.44363969,
0.12575166
],
[
-0.80826392,
0.19723399,
0.51128527
],
[
1.08973872,
-1.01876454,
-0.17319732
],
[
0.53256273,
1.21476212,
1.80222961
],
[
-0.61336888,
-0.0659407,
0.7549494
],
[
1.09987251,
-0.16404078,
-0.97194745
],
[
-0.54769791,
-0.41141667,
0.73306589
],
[
0.95796912,
-1.20949334,
0.52030316
],
[
0.77902588,
-0.48571102,
0.16273271
],
[
0.33312232,
0.1270697,
-0.5411641
],
[
0.30836766,
-0.04908855,
-0.19842408
],
[
1.60686352,
0.12756735,
-0.65334777
],
[
-0.76705413,
-0.56835564,
-0.03745488
],
[
-0.8131645,
1.21901102,
0.28744802
],
[
0.01858444,
0.40520024,
-0.3560212
],
[
1.26032349,
-0.20728182,
-0.12653128
],
[
0.20747859,
-0.13815447,
-0.11341333
],
[
-0.48737834,
-0.00397239,
0.33748843
],
[
0.51636906,
-0.07335971,
-0.27859893
],
[
0.01799331,
0.75736052,
-0.43821269
],
[
0.61969441,
0.63626884,
0.17852178
],
[
0.13882334,
0.35442147,
-0.64109784
],
[
-0.07397637,
-0.04997381,
-0.11719924
],
[
0.31624031,
0.30014588,
0.24669038
],
[
-0.52754655,
1.06639422,
0.62791671
],
[
-0.9745027,
-0.37718359,
0.25115643
],
[
-0.85272602,
0.20669733,
-0.16583484
],
[
-0.68088332,
0.67264023,
0.0745336
],
[
0.26876639,
-0.04339799,
0.20185458
],
[
-0.15185668,
-0.64533647,
0.14066411
],
[
1.08337623,
-0.64147519,
0.31788253
],
[
0.42953944,
-0.67619715,
-0.54360909
],
[
0.9025104,
-0.78194713,
-0.79382393
],
[
-0.24184332,
0.14304645,
0.34975736
],
[
-0.46180765,
0.03140331,
0.05422826
],
[
-0.23085775,
-0.04808029,
-0.05854949
],
[
-0.29480819,
0.36212998,
-0.40137594
],
[
0.23762116,
-0.39421261,
0.17416323
],
[
0.12206449,
-0.0826127,
-0.26329042
],
[
1.05343154,
-0.54721718,
-0.2796244
],
[
-0.22386487,
-0.18128979,
1.20378905
],
[
-0.98344169,
-0.45484742,
-0.25388737
],
[
-0.02873968,
-0.91184557,
-0.91898608
],
[
-0.45892057,
-1.46597129,
-0.51804578
],
[
0.03686775,
0.3761753,
-0.60915802
],
[
-0.04776503,
-0.12434824,
0.50207176
],
[
0.03066812,
0.82872518,
0.6566176
],
[
-0.5068636,
-0.21547925,
-0.50605015
],
[
0.23428619,
0.68251597,
0.19355888
],
[
-0.68748791,
-0.4648805,
0.18401936
],
[
-0.24717116,
-0.61469655,
0.34941682
],
[
0.01041118,
0.44037324,
-0.01248263
],
[
0.57546635,
0.33437608,
0.12990051
],
[
-0.27431009,
0.3099114,
0.2129968
],
[
0.49494771,
-0.15229388,
-0.07198116
],
[
0.64854984,
0.3135289,
0.40458784
],
[
-0.02312896,
-0.00559014,
0.07444599
],
[
-0.34319045,
0.11331224,
-0.10283963
],
[
-0.19397453,
0.97610498,
0.70357129
],
[
0.52290998,
-0.15558915,
0.01404954
],
[
0.18208566,
2.24884229,
0.09619344
],
[
-0.40691122,
-0.49928236,
0.07842869
],
[
1.16847348,
0.04541244,
0.34827407
],
[
-0.1036746,
-0.09522336,
-0.45891117
],
[
-0.28340465,
-0.61779868,
0.4353458
],
[
-0.794523,
0.24622629,
0.27419888
],
[
-0.68415827,
-0.49202073,
0.54079287
],
[
0.16974325,
-0.11919308,
0.10447646
],
[
-0.85082396,
0.51135917,
0.37851512
]
] |
[
[
0.024114030175217998,
-0.007451447377904467,
0.003372282050465931
],
[
-0.007451447377904467,
0.016552338322574033,
0.008175650955048564
],
[
0.003372282050465931,
0.008175650955048564,
0.020204062529533575
]
] | true
| null | null | null | null | null | 2.357515
| 0.976396
| null |
CO_4142625263006022039250472
|
4142625263006022039250472090671302289779837435740757048631952515678846781243305236204318156674425907426361145686810738809998055471655923226504207189067004
|
1409699786735543824935444849008219767662107929670538218835152161521991133208828140596093220733344924002590637333994605967598197817950305421796297917617500
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.33949929,
1.68770002,
9.14070285
],
[
1.09265421,
10.45811315,
6.38859048
],
[
1.96087929,
5.64854839,
4.26724781
],
[
2.19980378,
7.03858847,
1.09284318
],
[
10.85436952,
5.38168704,
10.36131561
],
[
9.15008043,
8.66428423,
4.88467436
],
[
7.41672595,
0.07659864,
7.76654714
],
[
5.79540316,
2.51856093,
6.16545327
],
[
9.63860264,
2.51537279,
0.3362357
],
[
9.64657094,
0.63154498,
5.29312213
],
[
1.44290128,
10.03021277,
9.69459849
],
[
5.99172933,
6.34587093,
4.67416269
],
[
4.6536034,
10.21812935,
5.77030662
],
[
6.15982407,
2.87813346,
9.90371414
],
[
5.1826505,
6.48892521,
9.54861077
],
[
10.92315259,
5.98469617,
7.14472903
],
[
7.21083515,
4.937628,
1.21125637
],
[
4.01532527,
0.94130613,
2.93437177
],
[
8.22095437,
7.79549709,
8.2202201
],
[
10.04962244,
6.08844608,
2.23248863
],
[
2.54025804,
2.11637262,
5.82455704
],
[
4.24865137,
9.39510124,
0.2412765
],
[
0.38011879,
2.82987014,
3.54877696
],
[
9.19825051,
10.60948139,
10.66385179
],
[
2.9353801,
7.6624357,
6.92996821
],
[
3.21406383,
1.15328645,
11.09245234
],
[
2.8532353,
4.22801244,
8.50534615
],
[
3.57579204,
4.1676623,
0.70360172
],
[
7.32069203,
8.17198159,
0.32105954
],
[
7.44659914,
11.05042231,
2.16044968
],
[
3.52739583,
8.40623728,
3.6511126
],
[
8.52974366,
3.91649034,
4.83989737
],
[
0.85908304,
5.35408995,
8.85165677
],
[
7.6773957,
7.33709858,
4.79307109
],
[
5.73390421,
0.4322183,
6.46101135
],
[
10.52428668,
10.11079578,
5.53667995
],
[
3.87164707,
8.05359911,
1.74208957
],
[
0.06013952,
4.94005309,
3.41142688
],
[
9.85593323,
2.43939591,
4.32857501
],
[
3.64125408,
6.21583624,
8.14360276
],
[
9.78799399,
7.51052557,
6.67162453
],
[
7.75409517,
9.45635151,
7.24358004
],
[
1.13940979,
6.50018406,
6.00826776
],
[
8.33626529,
8.61058964,
9.99385499
],
[
9.1985827,
0.68055016,
7.16954018
],
[
1.57792732,
8.83686457,
7.95623929
],
[
3.31758863,
5.95589294,
11.0680614
],
[
2.88163396,
0.09423252,
6.29346088
],
[
9.57627617,
4.66339304,
0.66798445
],
[
1.81238944,
3.81262204,
4.98754612
],
[
2.67279645,
3.18857891,
10.27780515
],
[
5.03934811,
1.34069309,
10.25443852
],
[
8.81432329,
0.7760286,
1.05233381
],
[
5.52345847,
3.89788914,
0.84872421
],
[
8.66071316,
9.54929949,
1.01122
],
[
10.86244511,
9.77843037,
10.15068124
],
[
2.73629598,
5.18935794,
2.22244033
],
[
2.01065182,
8.71314122,
11.22411328
],
[
6.49588869,
4.56059481,
5.57007561
],
[
10.00866543,
7.70927048,
3.50412663
],
[
8.47673768,
10.59734189,
3.93782695
],
[
1.35989736,
0.71289422,
10.47254292
],
[
3.42857121,
10.57282168,
10.06952835
],
[
9.70529495,
6.19658982,
8.99979983
],
[
9.78097193,
4.76768111,
6.13215243
],
[
8.32743062,
6.84900338,
1.44470369
],
[
6.04397963,
9.72358866,
1.26269876
],
[
6.06203645,
5.90959292,
2.74895166
],
[
5.36175213,
8.54736395,
4.64773866
],
[
2.48176934,
9.1034642,
5.43601711
],
[
9.98710802,
1.18625193,
10.15061972
],
[
6.58507617,
6.16134336,
11.07806936
],
[
4.45393547,
8.86062116,
7.17690563
],
[
0.61967445,
11.22900289,
8.12995972
],
[
4.96518453,
4.42159255,
9.50010918
],
[
2.02163582,
1.5430732,
3.68780913
],
[
1.61914049,
2.79384602,
7.73633803
],
[
0.19788885,
6.52036981,
0.62508646
],
[
3.55880893,
11.07896587,
1.24423386
],
[
5.95583233,
0.88813791,
2.53619877
],
[
4.41633507,
1.94679655,
4.75323933
],
[
6.545742,
6.79823714,
8.17679359
],
[
7.49931645,
11.07738981,
9.63233207
],
[
3.72294388,
6.57165065,
4.93381017
],
[
0.42273139,
1.04111154,
5.64923586
],
[
1.79634668,
7.33930648,
3.07283633
],
[
8.47311596,
4.72091215,
3.02375955
],
[
10.96033357,
3.28693709,
10.19056999
],
[
3.41905756,
2.31331908,
1.43217695
],
[
7.67610764,
3.17884955,
11.14382302
],
[
11.08318669,
2.49858183,
1.76646442
],
[
3.96744239,
10.45358518,
3.77779046
],
[
7.69776917,
2.11409595,
5.31670402
],
[
5.50174584,
8.37781676,
10.34105067
],
[
6.68542461,
2.26712873,
8.05223356
],
[
4.02979118,
3.19953516,
7.02449054
]
] |
[
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_4581"
] | 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_1010950871829615782769076
|
10109508718296157827690769358726862618847009263882282176724654758735353038025451603364985695547953209253677210813756236184672979336330320836271533332593047
| 2025-04-16T19:05:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.882679
|
[
[
-0.73622232,
0.26853209,
-0.46758054
],
[
-1.41444063,
1.73989205,
0.98779494
],
[
-0.20082204,
0.75666631,
0.67234745
],
[
-0.03959717,
0.68674952,
-0.39244884
],
[
0.09843319,
-0.47822316,
0.29083528
],
[
1.16949412,
0.74176585,
-0.65115054
],
[
0.33123199,
-0.36429146,
0.92613408
],
[
-0.05432132,
0.11052476,
-0.61953228
],
[
-0.72691531,
0.80129444,
-0.49730689
],
[
0.94442059,
0.27238741,
-0.13681466
],
[
0.30536541,
0.00672939,
-0.78649164
],
[
0.43290135,
-0.34030893,
-1.25223882
],
[
1.0289575,
1.22271742,
0.41193456
],
[
-1.40938739,
0.20553813,
0.97534611
],
[
-0.0422177,
-0.48728521,
-0.02754236
],
[
0.37312488,
-1.39505562,
-0.11767164
],
[
-0.26730451,
0.10901955,
-0.56042543
],
[
0.60544279,
0.43162963,
-0.16371536
],
[
-0.19127314,
-1.22659792,
-0.02661234
],
[
-0.46668681,
0.0032089,
0.13792866
],
[
0.11441682,
-0.70298443,
0.34346935
],
[
0.13298904,
1.37172016,
0.39988575
],
[
0.77367744,
-0.33743386,
1.3188536
],
[
0.21975315,
-0.2432503,
-0.53631422
],
[
0.66638376,
0.33086148,
0.19071675
],
[
-0.22761275,
-0.13123523,
0.25835788
],
[
0.39144774,
0.3220326,
0.16493091
],
[
1.05698837,
-1.09750358,
-0.89039081
],
[
0.20086554,
0.4259926,
0.89543105
],
[
-1.25720596,
0.94029879,
0.63653333
],
[
0.07771622,
-0.80642907,
-0.84231958
],
[
-1.08417879,
-2.09848147,
1.33287533
],
[
0.09054605,
0.57354555,
0.37463709
],
[
-1.73240966,
-1.0091495,
0.19276125
],
[
-1.05899732,
-0.61005753,
-0.38079514
],
[
0.27155242,
0.17296282,
0.57345932
],
[
-0.16322027,
-0.72496079,
1.16576125
],
[
-0.44945324,
-0.39434094,
0.60416742
],
[
-0.86514933,
0.62298697,
-0.19893772
],
[
-0.38153057,
-0.34076316,
0.0147461
],
[
-0.04833236,
1.19400941,
0.47690545
],
[
-0.11229453,
1.08197735,
-0.58395522
],
[
0.73393626,
0.58030548,
-0.12276341
],
[
-0.56720476,
0.45816303,
0.6179494
],
[
-1.23226334,
-0.20158863,
0.10411596
],
[
-0.72376615,
0.13037268,
0.33239535
],
[
-0.6628385,
-0.83228787,
0.93425099
],
[
1.13178817,
-0.16517859,
-0.70029304
],
[
0.97121028,
0.4727001,
0.06129122
],
[
-0.19862974,
-0.44782894,
-0.04015694
],
[
-0.27997231,
-0.13456285,
-1.03072721
],
[
0.5099752,
0.87010084,
-0.11176375
],
[
-0.70991612,
0.03181753,
0.24823513
],
[
-0.02364832,
0.28392293,
-0.20339674
],
[
-0.01345048,
-0.79819116,
-0.80151415
],
[
0.02440501,
-0.29179415,
-0.19412165
],
[
-0.32109728,
0.34869736,
0.23925204
],
[
-0.74034978,
-0.28384186,
-0.08219113
],
[
0.36634195,
-0.13885317,
-0.04368459
],
[
0.2584799,
-0.27125294,
-0.45605755
],
[
0.26813566,
-0.02736676,
0.59460402
],
[
0.39224438,
-0.34112261,
0.2483076
],
[
0.06176301,
0.73060793,
0.43175352
],
[
-0.07743151,
0.76280257,
-0.18642641
],
[
1.13754365,
0.39308795,
0.43937241
],
[
0.58193314,
0.13972023,
0.2673175
],
[
0.4538531,
-0.64290202,
-0.78022116
],
[
0.04988737,
0.18810115,
0.70277247
],
[
-0.59383909,
0.61525526,
-0.22817501
],
[
1.14302935,
-0.9857105,
-0.85719017
],
[
0.05352016,
-0.12650265,
-0.35772778
],
[
0.79343382,
0.29685281,
0.27121492
],
[
-0.35137236,
-0.38974172,
-0.13877553
],
[
0.5527411,
-0.46756173,
0.23244442
],
[
0.57218679,
-0.13759724,
-0.00437425
],
[
-0.35493589,
0.69179941,
-0.3672277
],
[
0.02839803,
-0.21920785,
-0.14295876
],
[
0.41144473,
-0.20685324,
-0.74075346
],
[
0.08044148,
-0.0151769,
-0.29548637
],
[
-0.60447828,
-0.25497139,
-0.10030771
],
[
-1.04255724,
-0.21639682,
0.07314644
],
[
-0.26538704,
0.04818493,
-0.21699035
],
[
0.61436995,
-0.65232476,
-0.24933241
],
[
-0.42914326,
-0.83944541,
0.30946188
],
[
0.26427726,
-0.63110555,
0.28209511
],
[
0.44679054,
0.12531107,
-0.40208492
],
[
0.68557927,
0.06332037,
-0.54985459
],
[
0.29163684,
1.19982926,
-0.35050082
],
[
-0.34890515,
-0.22140385,
0.54717573
],
[
-0.37015805,
-0.65632821,
0.18030526
],
[
-0.18427693,
-0.24281788,
-0.41219166
],
[
0.39875846,
0.60728293,
0.31758232
],
[
0.14462666,
0.79187589,
0.36331838
],
[
-0.27613533,
0.12638862,
-0.5580584
],
[
0.53992372,
0.17728883,
-0.85153961
],
[
-0.04520654,
-0.77961888,
-0.43471131
]
] |
[
[
0.029002098137468967,
-0.007297285878608172,
0.0024244124646260723
],
[
-0.007297285878608172,
0.02375704744773667,
0.007997559185205158
],
[
0.0024244124646260723,
0.007997559185205158,
0.024277919353596404
]
] | true
| null | null | null | null | null | 2.712126
| 0.947497
| null |
CO_9220728876355479116670689
|
9220728876355479116670689004241998020557171201870792883076254883868719131675747533744625139967702664787598032045513238086057440611855812915908991573108881
|
12715665720451226943646287130484864319187953696361319302385741771984524371664616062884451467729361112275874173344445850509881249789486680789261143059332046
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16183165,
1.55253678,
8.82539351
],
[
1.01203267,
10.3952722,
6.34266048
],
[
1.91313452,
5.63506475,
4.04877429
],
[
2.21577482,
7.03203058,
1.07681934
],
[
10.84165731,
5.23086851,
10.31875253
],
[
9.05641654,
8.63559271,
4.95080416
],
[
7.62998787,
0.28943344,
7.79235167
],
[
5.86958476,
2.58524904,
6.19473687
],
[
9.7858842,
2.40898751,
0.30698178
],
[
9.69098346,
0.72805882,
5.3008542
],
[
1.38194104,
9.9863631,
9.80508223
],
[
5.87184727,
6.50723422,
4.66616946
],
[
4.4479316,
10.22480041,
6.01854139
],
[
6.32657421,
2.80212792,
9.95439677
],
[
5.18712228,
6.46476619,
9.53365383
],
[
10.75806732,
5.86957207,
7.1355121
],
[
7.28392265,
5.00584991,
1.28710001
],
[
4.03859016,
0.94227447,
2.93155921
],
[
8.38067475,
7.89917087,
8.21339166
],
[
10.12061273,
6.1785159,
2.16518101
],
[
2.52918091,
2.13270191,
5.80353415
],
[
4.17800108,
9.4368648,
0.18747314
],
[
0.55577533,
2.81708236,
3.26655693
],
[
9.22265244,
10.62067714,
10.909931
],
[
2.60582793,
7.50494678,
6.96495013
],
[
3.24424508,
1.21409125,
11.05677717
],
[
2.85331631,
4.13642321,
8.59854553
],
[
3.81868085,
4.31326176,
0.72917422
],
[
7.22838632,
8.15397802,
0.2318596
],
[
7.5362705,
10.89249528,
2.25232055
],
[
3.3292396,
8.56005871,
3.79478275
],
[
8.525295,
3.92107133,
4.71643879
],
[
0.87188714,
5.17125218,
8.67830931
],
[
7.59126142,
7.41223854,
5.02590141
],
[
5.95615171,
0.22718583,
6.62955247
],
[
10.52469375,
10.1209815,
5.39629298
],
[
3.6868434,
8.32084181,
1.80039688
],
[
0.2313048,
4.90325731,
3.02809514
],
[
10.14039979,
2.40683071,
4.14999454
],
[
3.56309536,
6.13484252,
8.14465006
],
[
9.73737412,
7.45154279,
6.63327355
],
[
8.07059083,
9.60422719,
7.34644591
],
[
1.07186108,
6.20625008,
6.00648732
],
[
8.55756236,
8.63269303,
10.04056548
],
[
9.52242523,
1.0226957,
7.25404753
],
[
1.52892814,
8.71025038,
8.05601955
],
[
3.59036366,
6.1977085,
11.048032
],
[
2.75989419,
0.1243067,
6.57987001
],
[
9.58806423,
4.65370333,
0.62236374
],
[
1.88328739,
3.80188604,
4.81368611
],
[
2.78365543,
3.38013081,
10.54109599
],
[
5.03345742,
1.38072504,
10.36516211
],
[
8.92054373,
0.71303267,
1.16490887
],
[
5.70619518,
3.80740761,
0.92774341
],
[
8.56563092,
9.53819381,
1.16781411
],
[
11.07419975,
9.95010049,
10.87267479
],
[
2.83276394,
5.23122811,
2.18256054
],
[
2.29331767,
8.57443398,
11.07698274
],
[
6.50543973,
4.4574422,
5.37694494
],
[
9.95571032,
7.5772726,
3.59756212
],
[
8.37418802,
10.48987316,
4.03318846
],
[
1.41600673,
0.87031369,
10.14560662
],
[
3.35431269,
10.5594152,
10.0214719
],
[
9.69527011,
6.04755773,
8.95215771
],
[
9.54170133,
4.63739421,
6.16816443
],
[
8.32794679,
6.83788422,
1.28837673
],
[
6.06306936,
9.65219765,
1.32506715
],
[
6.05037052,
5.95681358,
2.79734243
],
[
5.18348345,
8.53902324,
4.76646465
],
[
2.06995047,
8.96769267,
5.4693465
],
[
10.03687398,
1.02334069,
10.20626391
],
[
6.47300583,
6.11730709,
11.08293053
],
[
4.18034143,
8.79061609,
7.2704773
],
[
0.30526887,
10.96566288,
8.16828498
],
[
4.98687722,
4.33987034,
9.51544985
],
[
2.15594142,
1.49413724,
3.77628205
],
[
1.58813015,
2.69127665,
7.77409421
],
[
0.21132853,
6.47617879,
0.63760879
],
[
3.53916191,
11.16120538,
1.2563064
],
[
6.06169792,
0.83443017,
2.69541058
],
[
4.53190998,
1.91097364,
4.8814596
],
[
6.73842538,
6.87997056,
8.31322291
],
[
7.58432513,
0.11044046,
9.71785024
],
[
3.63405619,
6.65748616,
4.79477052
],
[
0.42095673,
1.06807803,
5.67888485
],
[
1.59905954,
7.42641804,
3.07962194
],
[
8.54258367,
4.83391321,
3.01560862
],
[
10.87352043,
3.23273153,
10.04858669
],
[
3.53565915,
2.38285602,
1.4481847
],
[
7.93617352,
3.2322626,
11.02254176
],
[
0.09339244,
2.44289244,
1.47378348
],
[
3.69130622,
10.49559266,
4.00889529
],
[
7.76734112,
2.00914114,
5.27221922
],
[
5.46599488,
8.31693685,
10.45176191
],
[
6.68997852,
2.26467803,
8.08941023
],
[
3.99534991,
3.34887416,
7.0522101
]
] |
[
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_4343"
] | 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_1011001214467349127630922
|
10110012144673491276309223502820209644674078830242334159821027236794542711213664712815442197656397648874607176102254836834411587093794080025748100295172205
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.79549
|
[
[
-0.40816805,
-0.3178342,
0.40675875
],
[
0.20920076,
-0.66499871,
-0.44458158
],
[
1.27956184,
0.47030327,
-0.1725678
],
[
1.33192541,
0.63282222,
0.59289361
],
[
-0.20761264,
1.8919933,
-0.47839591
],
[
-0.06227299,
-1.05997674,
-0.08317106
],
[
0.17819787,
-0.00567331,
-1.64309298
],
[
-0.22901424,
-0.29761984,
1.09941495
],
[
-0.55642481,
-1.3618453,
-0.23552536
],
[
-0.23469319,
-0.84681917,
-0.29921885
],
[
-0.34428402,
-0.22528449,
-0.54080564
],
[
-0.52702653,
0.69414538,
1.03621057
],
[
-0.56260267,
0.28036605,
-1.42015681
],
[
-0.85479253,
0.25300135,
0.89157426
],
[
-0.04222003,
-0.47918237,
0.18106257
],
[
1.38243896,
-0.06242386,
0.53981248
],
[
-0.14769827,
-0.59178792,
0.00183407
],
[
0.13097369,
-1.50721071,
-0.28954547
],
[
0.1835682,
1.15210381,
0.44592769
],
[
-0.25391591,
-0.71613318,
0.10883392
],
[
-0.79116077,
1.63824551,
0.82706643
],
[
-0.69601748,
0.79367338,
0.79720351
],
[
1.14728876,
0.55566635,
1.08317101
],
[
-0.3954651,
-0.02896595,
0.77662069
],
[
1.32772271,
-0.42059417,
-0.21729281
],
[
1.17585825,
-0.02895173,
-1.66690581
],
[
1.22245587,
-0.65761612,
-1.07682877
],
[
-0.03377978,
0.69561075,
0.49749709
],
[
0.13683097,
0.11270429,
-1.26107263
],
[
0.05886049,
1.01139647,
-0.50582512
],
[
0.64596794,
-0.59182273,
-0.63350966
],
[
-0.05543604,
-0.12712459,
-0.7096116
],
[
-0.31512035,
-0.05382528,
0.30533584
],
[
0.52091761,
0.09509941,
-0.46550996
],
[
0.59039257,
-0.22388204,
0.0568952
],
[
0.48545012,
0.35136127,
-0.31746002
],
[
-0.52939381,
-0.14028776,
-0.44522053
],
[
-0.37496623,
-1.02770506,
-0.52628612
],
[
-1.06696561,
0.42216428,
0.37476802
],
[
0.08788441,
0.31063882,
-0.34216104
],
[
-1.18604098,
0.58885305,
0.13321478
],
[
-0.37834181,
0.24600162,
0.5583103
],
[
0.13267694,
0.11905433,
0.3147802
],
[
-0.36017085,
-0.40038139,
-0.57790718
],
[
-0.50053099,
-0.03469612,
0.57082014
],
[
-0.06604316,
0.55465236,
0.95540172
],
[
-0.20587803,
-0.64565483,
0.41274469
],
[
-0.0886941,
0.52328434,
0.14570267
],
[
-0.0329745,
0.34073012,
0.39201195
],
[
-0.09837248,
-1.06121592,
-0.82758179
],
[
-1.04321591,
0.23333855,
-0.08318347
],
[
-0.12717505,
0.10195693,
0.07819994
],
[
0.35986846,
-0.20282072,
0.35654999
],
[
0.46309617,
0.62103318,
-0.09728436
],
[
-0.24482707,
-0.11441053,
-0.30729582
],
[
-0.51404612,
0.24732726,
0.61826822
],
[
-0.34784395,
-0.02840841,
-0.85990873
],
[
-0.60416373,
-0.37447975,
0.2035198
],
[
0.92090104,
-0.78532072,
0.32222545
],
[
-1.07399872,
0.34714034,
0.57229611
],
[
0.12674441,
-0.29072602,
0.03237823
],
[
0.09940207,
-0.32703912,
0.52532228
],
[
0.74935699,
-0.17962375,
0.8533107
],
[
-0.1920992,
-0.26077059,
-1.09221355
],
[
0.21932901,
0.03756332,
0.40515568
],
[
-0.06127333,
-0.3273055,
0.6236074
],
[
0.33444859,
0.14202696,
0.27693809
],
[
0.84866675,
0.06143188,
-1.10623996
],
[
-0.12695842,
1.19826044,
0.33278215
],
[
-0.20425781,
0.00643404,
-0.38572675
],
[
0.38873535,
0.62617438,
-0.33984756
],
[
-0.17917414,
0.32637434,
0.04793314
],
[
-0.7064808,
-0.8201035,
0.47808453
],
[
0.57307421,
-0.21051072,
-0.39675647
],
[
0.08013654,
-0.20632064,
-0.15295378
],
[
-0.15476812,
0.615502,
0.34388101
],
[
-0.45318686,
-0.15946769,
0.22300597
],
[
0.25126362,
0.10920241,
0.11521779
],
[
-0.5064714,
-0.22990447,
-0.4123443
],
[
0.47001903,
-0.02257601,
0.15765753
],
[
-0.69357154,
-0.27400621,
0.04749988
],
[
-0.11269387,
-0.09422314,
0.04473711
],
[
-0.20692238,
-0.27306554,
0.48375386
],
[
-0.53506854,
0.11674873,
0.21265221
],
[
-0.2565351,
-1.13465242,
0.41626323
],
[
-0.19723045,
0.24032826,
0.18000677
],
[
-0.09368726,
0.11794924,
0.73732502
],
[
-0.05980957,
-0.18664613,
-0.02877561
],
[
-0.52609224,
-0.16885062,
0.14917379
],
[
-0.60132834,
0.22430558,
-0.58543086
],
[
0.04846208,
-0.06844452,
-0.55764836
],
[
0.18182012,
1.27423912,
0.50654886
],
[
0.50985328,
0.63009631,
-0.15059602
],
[
1.49883175,
-0.50693417,
-0.50857897
],
[
0.61567027,
-0.39235004,
0.01293989
],
[
0.51553291,
0.24628585,
-0.58023714
]
] |
[
[
0.026538154993654493,
-0.0066010278409375225,
0.003610488672036426
],
[
-0.0066010278409375225,
0.025095179987037794,
0.0026382508864031483
],
[
0.003610488672036426,
0.0026382508864031483,
0.02822759992429419
]
] | true
| null | null | null | null | null | 2.040112
| 0.91986
| null |
CO_4152782636733266748409895
|
4152782636733266748409895740299101726696449681577008360114182782382868728165658491212850472955555701549934246829904312254254958911183046881977193771288650
|
2866804482867301821143103395919369365401568815893474914673143592803924915601317467083065872343923657849770008565129870427221464221526681157504582385684516
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07031822,
1.6238427,
8.6964
],
[
1.0398406,
10.42881368,
6.460924
],
[
1.84696915,
5.6042231,
4.1761393
],
[
2.22054275,
7.02846959,
0.99789803
],
[
10.93335202,
5.18508047,
10.29545976
],
[
9.15375472,
8.72082504,
4.93411018
],
[
7.58363788,
0.26317652,
7.83557118
],
[
5.78381847,
2.64233729,
6.14977827
],
[
9.73685715,
2.50587976,
0.25662362
],
[
9.80083694,
0.76760893,
5.38406919
],
[
1.42720735,
10.04454329,
9.73470454
],
[
5.92800128,
6.44462678,
4.516173
],
[
4.61360567,
10.14993995,
6.01183792
],
[
6.29350903,
2.83363722,
9.96574603
],
[
5.19116953,
6.49628217,
9.49048881
],
[
10.73562314,
5.82363822,
7.07653839
],
[
7.2948023,
5.01167047,
1.24564948
],
[
4.01937298,
1.06028115,
2.97323757
],
[
8.38928498,
7.81129298,
8.19650599
],
[
10.26783311,
6.27711597,
2.15950218
],
[
2.55809879,
1.96542935,
5.79421265
],
[
4.17694811,
9.52605091,
0.22673944
],
[
0.50952085,
2.81163738,
3.29883845
],
[
9.25662115,
10.54344619,
10.83844663
],
[
2.60036878,
7.54094519,
6.97583352
],
[
3.07882026,
1.24599617,
11.18215225
],
[
2.74373406,
4.15756314,
8.6333847
],
[
3.83118358,
4.24750346,
0.72963658
],
[
7.26776558,
8.15009811,
0.40810675
],
[
7.49194952,
10.90384987,
2.28055413
],
[
3.32577343,
8.48731744,
3.77773178
],
[
8.4134133,
3.8034579,
4.72405203
],
[
0.93174727,
5.24604082,
8.61772612
],
[
7.61273749,
7.39848662,
5.08348249
],
[
5.8103226,
0.24738902,
6.69498052
],
[
10.54154691,
10.14106393,
5.61674974
],
[
3.80091442,
8.25528857,
1.82354519
],
[
0.1085635,
4.96333849,
3.28048537
],
[
10.12647962,
2.33229744,
4.14363799
],
[
3.5000421,
6.08522962,
8.20884443
],
[
9.93900183,
7.53522082,
6.66613344
],
[
8.16333442,
9.60116527,
7.18098257
],
[
1.07045123,
6.32024836,
6.01653663
],
[
8.33775184,
8.6954524,
10.07561084
],
[
9.44871936,
1.10259793,
7.28465012
],
[
1.47619158,
8.80841233,
7.95035891
],
[
3.50101735,
6.08367272,
11.05608425
],
[
2.92181206,
11.3106945,
6.42874456
],
[
9.86212868,
4.61059892,
0.54957251
],
[
1.83191037,
3.79547997,
5.02554237
],
[
2.87053156,
3.32753756,
10.45730875
],
[
4.94378573,
1.56821132,
10.49132788
],
[
8.59699554,
0.77023353,
1.06269015
],
[
5.69353305,
3.79748406,
0.95572604
],
[
8.65452881,
9.51046825,
1.21614416
],
[
11.02902385,
9.69712543,
10.54325314
],
[
2.84618311,
5.13769111,
2.28691318
],
[
2.30408199,
8.66086452,
11.07555103
],
[
6.39654042,
4.46560253,
5.2743383
],
[
10.211726,
7.70680834,
3.52794304
],
[
8.48571907,
10.60875562,
4.10228139
],
[
1.34629102,
0.97233313,
10.08449083
],
[
3.30060801,
10.76403323,
10.06412698
],
[
9.79397599,
6.2596339,
9.0467632
],
[
9.58557717,
4.62217602,
6.03444253
],
[
8.50671703,
6.83134095,
1.30578595
],
[
6.10799205,
9.63975077,
1.1863156
],
[
6.03494194,
5.91231178,
2.70914176
],
[
5.19830964,
8.35704301,
4.5797123
],
[
2.1741147,
8.91576028,
5.48135865
],
[
10.03521646,
0.97822347,
10.25002894
],
[
6.64633222,
6.22132223,
11.04519859
],
[
4.30346136,
8.7135875,
7.22301634
],
[
0.28082536,
11.00469851,
8.20323778
],
[
5.1403403,
4.41470985,
9.56311191
],
[
2.04028506,
1.46356638,
3.71836663
],
[
1.54712374,
2.696182,
7.7414123
],
[
0.29615209,
6.44890516,
0.53595881
],
[
3.57918468,
11.23382599,
1.32647609
],
[
5.95882276,
0.75389213,
2.67983969
],
[
4.47096028,
1.9958952,
4.80628429
],
[
6.71528432,
6.87749483,
8.20942893
],
[
7.67617176,
11.30706882,
9.66723547
],
[
3.6588423,
6.46130071,
4.83668646
],
[
0.50650549,
1.12967113,
5.80982206
],
[
1.66867532,
7.35213097,
2.98375524
],
[
8.58226814,
4.56706161,
2.86643321
],
[
10.77102277,
3.27953312,
9.84084589
],
[
3.43909274,
2.42913111,
1.54691154
],
[
7.88468547,
3.24683275,
11.20424782
],
[
11.2906668,
2.36640596,
1.54314412
],
[
3.82766836,
10.41030731,
3.96145314
],
[
7.66939817,
2.01236598,
5.35545211
],
[
5.1199905,
8.2882596,
10.40024237
],
[
6.67460341,
2.33047848,
8.04649117
],
[
3.93061365,
3.0712255,
7.15937678
]
] |
[
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_4278"
] | 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_1011167452390306210779299
|
10111674523903062107792991499282780761572573197347821754449997174685531987651767877619052585197921489870934924956942443415481766912812872293073127672007470
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.409234
|
[
[
-1.42761518,
-1.1281021,
0.73194909
],
[
-0.51108577,
-0.85623733,
0.4805013
],
[
-0.05495162,
1.12069231,
-0.14531234
],
[
-0.24949704,
-0.29904212,
-0.82939542
],
[
-0.25576869,
0.13586265,
2.1894381
],
[
0.8676788,
-1.4013793,
-0.3923744
],
[
-0.26953158,
-0.51594991,
0.23239669
],
[
-0.37597221,
-0.01567455,
-0.57845466
],
[
-0.16062993,
-0.59478028,
-0.40816125
],
[
0.30293904,
-0.36978045,
-0.28441292
],
[
-0.66632051,
0.46307513,
-1.06017003
],
[
-0.28207308,
0.04223979,
-1.24388159
],
[
0.06297499,
0.42249375,
-0.19286989
],
[
-1.70979682,
-0.18562729,
0.03528421
],
[
-0.63685652,
0.33730628,
0.09752214
],
[
0.64605951,
0.17569743,
-0.91655314
],
[
-0.62005676,
0.57114796,
0.72723126
],
[
-0.10527205,
-0.2034176,
0.26890217
],
[
0.38637051,
-0.0105333,
-0.16841906
],
[
0.55816284,
1.20168864,
0.81421463
],
[
0.59822046,
-0.60225924,
0.89364063
],
[
-0.27391094,
-0.11369982,
-0.244296
],
[
0.24710309,
0.77904227,
0.52696581
],
[
1.17091888,
0.50058613,
-0.67468521
],
[
0.07532021,
-1.49703744,
-0.31554923
],
[
1.10041791,
-0.3452589,
0.16438426
],
[
1.42553609,
0.05032143,
-0.58978276
],
[
0.77552292,
1.42295118,
0.97104858
],
[
-0.410292,
0.06423216,
0.93802269
],
[
0.87709304,
0.05829005,
0.46974431
],
[
-1.799429,
0.24352476,
-0.5561156
],
[
-0.14275177,
0.18257859,
0.33711206
],
[
0.53885826,
-0.54061709,
-0.83534169
],
[
1.13374773,
-0.1604352,
0.52120508
],
[
-0.12814623,
0.11497404,
-0.12579384
],
[
0.0904867,
0.44538977,
0.156571
],
[
-0.77741913,
-0.82101368,
0.74909823
],
[
-1.13447413,
-0.87123596,
-0.11951533
],
[
-0.1441998,
0.1756179,
-0.23009082
],
[
0.67314165,
0.52516532,
-0.11048021
],
[
-0.1804547,
-0.1236469,
-0.18277318
],
[
-0.18961342,
1.75968826,
0.11717192
],
[
-0.10050906,
-0.38351261,
-0.24056673
],
[
0.18821726,
-0.41215477,
0.2456896
],
[
0.65668178,
-0.16825053,
-0.2822231
],
[
-0.56811581,
1.04134582,
0.25207601
],
[
-0.38183052,
-0.51695423,
0.54294596
],
[
-0.02370894,
-0.30371209,
0.14266895
],
[
-0.20139231,
-0.56364703,
-0.50409693
],
[
-0.15278992,
-0.12519967,
-0.25474007
],
[
-0.22107812,
-0.16361231,
-0.34936246
],
[
-0.22060893,
-0.75348336,
0.26011098
],
[
-0.02465792,
-0.36535476,
-0.02366594
],
[
0.23479312,
0.21247119,
-0.2322616
],
[
-0.7997584,
-0.06722309,
-0.60145685
],
[
-0.45225062,
0.07250729,
0.17640001
],
[
0.51450292,
-0.65559675,
-0.17169739
],
[
0.65028805,
0.09419761,
0.51452218
],
[
0.1730721,
0.29903731,
0.44854747
],
[
-0.67542121,
-0.04029735,
0.10014201
],
[
-0.69762999,
1.22144852,
0.00732837
],
[
0.28210921,
-0.51059304,
-0.02623872
],
[
-1.62109464,
0.08086749,
0.6136653
],
[
-0.58621391,
-0.3195371,
0.74404597
],
[
0.02797592,
0.71377337,
0.45346278
],
[
-0.02274004,
0.20543227,
-0.4280237
],
[
0.56366747,
0.15231968,
-0.31791122
],
[
-0.07637004,
-0.33953757,
-0.12892928
],
[
0.55945937,
-0.88859571,
0.73664594
],
[
0.36226311,
0.08539991,
-0.13038006
],
[
-0.3467683,
0.15356474,
-0.31549468
],
[
0.71661803,
0.11647379,
0.41281314
],
[
0.40955414,
-0.35460686,
-0.11016605
],
[
0.69724504,
0.22054965,
-0.90879575
],
[
-0.01606147,
0.53905058,
-0.26099528
],
[
0.50332376,
-0.09333803,
-0.59979096
],
[
0.47966228,
0.05102693,
-0.15030822
],
[
-0.48714343,
-0.43901981,
-0.37491233
],
[
0.25353994,
0.37448122,
-0.08126113
],
[
0.0549118,
-0.06789652,
-0.38474501
],
[
0.04941879,
-0.47946666,
-0.20493111
],
[
-0.38940137,
-0.39913527,
-0.05413655
],
[
0.60953754,
-0.21207418,
-0.31370648
],
[
0.29818952,
0.33223221,
-0.25893128
],
[
-0.26745405,
-0.11500959,
0.47235588
],
[
0.77477187,
1.29022766,
0.44087772
],
[
0.35699025,
-0.24447625,
-0.28717613
],
[
0.04590189,
0.99997751,
-0.43248122
],
[
0.3117342,
-0.18125954,
0.2529951
],
[
-0.37165294,
0.66344119,
-0.0162799
],
[
0.07744133,
-0.3042718,
0.19055904
],
[
-0.12579064,
0.43234245,
0.45029608
],
[
-0.08466238,
-0.03683265,
-0.14304577
],
[
0.13966625,
-0.35193361,
0.21264159
],
[
0.17673827,
0.48374874,
0.01677565
],
[
-0.28074999,
-0.13746883,
-0.13884164
]
] |
[
[
0.046501588696756,
-0.0009576456054101474,
-0.004257160316441437
],
[
-0.0009576456054101474,
0.033163239670461184,
0.00978879356145452
],
[
-0.004257160316441437,
0.00978879356145452,
0.03214511659412675
]
] | true
| null | null | null | null | null | 2.20851
| 0.854611
| null |
CO_1321252390924804343405001
|
13212523909248043434050016681140382645417311169239855248124923331355252371917576720753378758943712419431284876744794136686075453451392271360886887838379565
|
4508280530639198004621668937611365807609434462459395450932617073299989837995857633426976337185789945777626843961514356577235433867206043466207063339192130
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04187176,
1.57452324,
8.34449904
],
[
0.98406034,
10.43125792,
6.43422546
],
[
2.02883088,
5.60035667,
3.97943812
],
[
2.31712219,
7.11703224,
1.05216567
],
[
11.20450851,
5.08109218,
10.07292268
],
[
9.13707434,
8.57620332,
4.74452498
],
[
7.6320094,
0.42523839,
8.41951075
],
[
5.90957218,
2.63052941,
6.43050449
],
[
9.70801608,
2.34481773,
0.07138592
],
[
9.6277606,
0.74290326,
5.46726888
],
[
1.54322128,
9.99645252,
9.79941485
],
[
5.95072236,
6.46293851,
4.53871632
],
[
4.51515821,
10.82227177,
6.08140386
],
[
6.13811857,
2.66231016,
10.25143018
],
[
5.19067092,
6.41448598,
9.58154339
],
[
10.78739171,
5.98545502,
6.95683987
],
[
7.24663415,
4.81860314,
1.24578227
],
[
3.92773424,
0.9764692,
3.05595236
],
[
8.42551904,
7.94079439,
8.31892768
],
[
10.23876329,
5.85699615,
1.96543921
],
[
2.4476572,
2.22672506,
5.88821779
],
[
4.28231985,
9.649087,
0.13951039
],
[
0.69340853,
2.62771957,
3.01117196
],
[
9.46622703,
10.32563376,
0.03893094
],
[
2.73724166,
7.72158457,
6.79040989
],
[
2.52633368,
1.28148893,
0.00475059
],
[
2.71464022,
4.32447892,
8.56572994
],
[
3.60441933,
4.18414634,
0.3897659
],
[
7.26104885,
8.0503669,
0.32539638
],
[
7.33545908,
10.86630305,
2.33288816
],
[
3.60498173,
8.53023695,
3.75796602
],
[
8.62801347,
3.68076861,
4.65915987
],
[
0.87662765,
5.35661542,
8.37586083
],
[
7.41612729,
7.59400612,
5.05818949
],
[
6.07528602,
0.45952433,
6.94073128
],
[
10.49513665,
10.13922106,
5.50047897
],
[
3.61269296,
8.64085574,
1.72930179
],
[
0.44474097,
4.7297901,
2.95474162
],
[
10.29163536,
2.20132035,
4.17627752
],
[
3.44652855,
6.19511641,
8.11906624
],
[
9.69687369,
7.68575271,
6.64422265
],
[
7.9398051,
9.75664161,
7.83685482
],
[
1.17672231,
6.4823185,
5.94101497
],
[
8.46554408,
8.83585964,
10.25259565
],
[
9.3088982,
1.1671928,
7.44603584
],
[
1.74824865,
8.8067743,
8.04129499
],
[
3.7360746,
6.23289593,
11.11123685
],
[
2.77987974,
0.226901,
6.67929634
],
[
10.0660461,
4.45458001,
0.4284059
],
[
1.98516113,
3.77528255,
4.79751499
],
[
1.90277659,
4.2036794,
10.45585324
],
[
3.98300806,
2.33607936,
10.60802701
],
[
8.70798855,
0.59179797,
1.28060353
],
[
5.51642905,
3.70851672,
0.86966938
],
[
8.60007706,
9.27201869,
1.51881969
],
[
0.04498058,
9.9545734,
11.13350383
],
[
2.94183885,
5.35322234,
2.07692822
],
[
2.42629555,
8.55888213,
10.82181349
],
[
6.66278204,
4.2340111,
5.3013535
],
[
10.0785708,
7.33467179,
3.49400152
],
[
8.38702497,
10.33428025,
4.03869281
],
[
1.10259215,
1.04605814,
10.00815628
],
[
3.43632017,
10.91214434,
10.09909644
],
[
9.99817438,
6.34613174,
8.85028793
],
[
9.85505711,
4.52393805,
5.94170098
],
[
8.46008868,
6.56900712,
1.20820872
],
[
6.09402736,
9.6748112,
1.18930933
],
[
6.30452815,
5.68036766,
2.81179135
],
[
5.43694421,
8.1825533,
3.57287763
],
[
2.02417285,
9.05954123,
5.33237483
],
[
9.3449571,
0.6230323,
10.09442934
],
[
6.52929274,
6.06596225,
11.05908647
],
[
4.34307785,
8.97848487,
6.62862787
],
[
0.18386729,
10.79054631,
8.30980048
],
[
4.74533413,
4.35903428,
9.63738675
],
[
1.93168927,
1.32070051,
4.00649116
],
[
1.50171581,
2.83178778,
7.71103631
],
[
0.41295228,
6.44572756,
0.47145004
],
[
3.33612026,
11.29194002,
1.37952105
],
[
5.87908289,
0.85410416,
2.78469662
],
[
4.40993897,
1.75396067,
5.09397671
],
[
6.79111323,
6.94379083,
8.37489747
],
[
6.43308491,
0.72724106,
10.06938684
],
[
3.73930579,
6.60705402,
4.913159
],
[
0.35835178,
1.10483427,
6.18505452
],
[
1.66827301,
7.30300399,
2.97749034
],
[
8.72347446,
4.44561811,
2.80818357
],
[
10.61319012,
3.01919385,
9.66871319
],
[
2.62100035,
2.59107481,
1.64465056
],
[
7.824595,
3.06511218,
11.31735458
],
[
11.25824004,
2.03375946,
1.31228073
],
[
4.07905411,
10.51871231,
4.07618614
],
[
7.89901712,
1.92060342,
5.34206012
],
[
5.44751389,
8.36898877,
10.40429585
],
[
6.78130444,
2.55368673,
8.27155203
],
[
4.03517487,
3.29593026,
7.10754703
]
] |
[
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_2453"
] | 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_1011320911615309714408762
|
10113209116153097144087621978253205857545105145628443554085267413617292235902475257085716374299563273206271457648466281741066430468964114540010437765437379
| 2025-04-16T18:55:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.296509
|
[
[
1.31297237,
-0.25931084,
0.22921009
],
[
-0.33052843,
-0.2907637,
1.18896295
],
[
-0.22650324,
-0.68260429,
1.79416495
],
[
-1.36006176,
0.09098098,
-0.28606013
],
[
1.84408933,
-1.20066005,
-0.79417599
],
[
0.32645033,
-0.75402391,
-0.23565428
],
[
0.67839644,
1.50188896,
-0.92608961
],
[
0.75930823,
0.31127349,
0.58708773
],
[
0.24893379,
-0.86169949,
0.37225529
],
[
0.2166375,
0.8669708,
-0.51124903
],
[
-0.44471841,
-0.96714471,
0.86951033
],
[
-0.80716183,
-0.8936427,
0.47583263
],
[
-0.8011416,
-0.77458043,
0.65627225
],
[
0.17074244,
-1.3355648,
-0.15265306
],
[
-1.115764,
0.15788397,
-1.05450091
],
[
1.27394965,
-0.39924197,
0.32014297
],
[
-0.67524875,
0.59597625,
0.75573051
],
[
0.86406358,
0.00899688,
-0.84965157
],
[
0.29529848,
0.05948693,
-0.21300549
],
[
-0.48024985,
-0.28835125,
1.21154938
],
[
1.01316334,
-0.00865271,
0.19100719
],
[
-1.29185758,
0.96607315,
-0.73822162
],
[
-0.43658719,
0.68859678,
-0.97523945
],
[
1.04995651,
0.22613218,
0.40434148
],
[
-1.47418388,
0.43972415,
-0.52267788
],
[
1.33850411,
-0.98202489,
0.48242508
],
[
-1.29519263,
0.41875336,
0.74731218
],
[
1.84736869,
0.58593632,
-0.37799228
],
[
1.77618651,
1.15305877,
-0.42051204
],
[
-0.22916741,
-0.66508249,
-0.90200081
],
[
0.33084303,
0.79598704,
0.48489697
],
[
-0.47484681,
-0.07844237,
0.02057921
],
[
-0.24175123,
0.31448669,
0.23685121
],
[
1.28945442,
1.06957555,
-0.15670246
],
[
0.74323822,
0.30096117,
-0.03488065
],
[
-0.20873802,
0.80097827,
0.11679544
],
[
-0.06354414,
-0.64610973,
0.57681308
],
[
-0.59565415,
0.09660172,
0.08573186
],
[
0.27688783,
0.26884772,
0.26948321
],
[
0.45433327,
-1.05678854,
0.55056443
],
[
-0.05475971,
0.51466328,
0.31639493
],
[
-0.1539957,
0.08050118,
-0.46876241
],
[
-0.49829505,
-0.32963877,
0.01117854
],
[
-0.12003671,
-0.39273495,
0.96770018
],
[
-0.41111071,
-0.63583567,
0.6940779
],
[
-0.44690683,
-0.20892174,
-0.51143028
],
[
0.17299101,
-0.78246189,
0.13570283
],
[
-0.5103316,
0.20310177,
0.3194034
],
[
-1.09061844,
-0.38141113,
0.80756016
],
[
-0.11400924,
-1.97672768,
0.77078422
],
[
-0.17274222,
0.71385716,
-0.60019057
],
[
0.17319582,
0.67212402,
-0.08991583
],
[
-0.34006011,
-0.0617035,
0.44480499
],
[
-0.66512786,
-0.48581324,
0.75866413
],
[
-0.25657462,
-0.25578442,
-0.05556329
],
[
-0.64660114,
-0.07241491,
-0.65083094
],
[
0.27754871,
0.15872901,
-0.10017709
],
[
0.40903012,
1.22809664,
-0.49771836
],
[
-0.39382505,
-0.39910066,
0.1507422
],
[
-0.79842912,
0.69202805,
0.46128858
],
[
0.08191538,
-0.58372546,
0.29525952
],
[
-0.27352543,
0.21482986,
-0.64825704
],
[
0.76102752,
-0.11365733,
0.25023667
],
[
-0.69398648,
0.77614395,
-0.11485537
],
[
0.25552689,
-0.75377299,
-1.12802606
],
[
0.10296751,
-0.7610515,
-0.5068427
],
[
-0.19617545,
-0.02525348,
0.2607087
],
[
-0.38364788,
0.09157714,
-0.40040154
],
[
0.25941354,
-0.20270817,
0.15056812
],
[
-0.60247318,
0.79612001,
0.30966775
],
[
-0.48618263,
0.05117059,
0.1646471
],
[
0.70214091,
-0.11036124,
1.09732247
],
[
0.78657161,
0.86156182,
-1.14941614
],
[
-0.72213018,
0.90860715,
-1.66486292
],
[
-0.10765352,
-0.82675634,
-0.01596935
],
[
-1.26080496,
0.33386843,
0.60234944
],
[
0.05458149,
0.10499186,
-0.13919592
],
[
0.19300919,
-0.01654607,
-0.24389351
],
[
-0.40279675,
0.51418576,
0.22801962
],
[
0.69450235,
0.28516956,
0.34535558
],
[
-0.53344086,
0.09408563,
-1.03431105
],
[
0.10511979,
-0.29208551,
-0.14733463
],
[
0.01926639,
-0.11612052,
1.45579942
],
[
0.27588901,
-0.28905757,
-0.42891301
],
[
0.08219106,
-0.47093371,
-0.33259305
],
[
0.14318547,
1.12891382,
-1.4326283
],
[
0.13889744,
-0.08205052,
-0.51098862
],
[
0.27469465,
0.41159682,
-1.17181833
],
[
0.02111625,
-0.01457543,
0.52727359
],
[
0.06842874,
-0.01699556,
0.23634658
],
[
0.15867194,
-0.08558611,
0.77574046
],
[
0.12660955,
-0.01151066,
0.01946663
],
[
-0.58615643,
0.52955586,
-0.51248852
],
[
0.43534183,
-0.17170865,
0.01777656
],
[
0.10049629,
0.1328126,
-0.59214252
],
[
0.58036777,
-0.15242803,
-0.99386126
]
] |
[
[
0.025030934304842902,
-0.0018944184558656618,
0.002824154160819471
],
[
-0.0018944184558656618,
0.017680817153514165,
0.006812991563033548
],
[
0.002824154160819471,
0.006812991563033548,
0.022793419099927492
]
] | true
| null | null | null | null | null | 2.339437
| 1.021783
| null |
CO_2853008200790642191224341
|
2853008200790642191224341048156247008617606307780182928590670868717874052585476082996470023674230266761480197892492591167493706566393581001141012145950027
|
9589528296743634292294574189498737177348921281860349370279654550003699420254329726098812391268314684556297516300681899483835553084422423128131335236964787
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17184145,
1.53726964,
8.67812
],
[
1.20345302,
10.30533709,
6.41500759
],
[
1.93513957,
5.67056941,
4.04439939
],
[
2.40166466,
7.06642314,
0.99644694
],
[
10.79961539,
5.43802142,
10.23167586
],
[
9.22992986,
8.56943788,
4.85864437
],
[
7.51239562,
0.17170479,
7.80753089
],
[
5.78273536,
2.45120142,
6.23942447
],
[
9.686332,
2.56262801,
0.1796809
],
[
9.76892409,
0.5360508,
5.44845288
],
[
1.39677811,
10.05820254,
9.81370595
],
[
6.0074927,
6.55595786,
4.44360417
],
[
4.58280379,
10.20745023,
5.86205627
],
[
6.08309276,
2.99407499,
10.07427713
],
[
5.28013064,
6.48017381,
9.62918495
],
[
10.86022985,
5.96762333,
7.04771102
],
[
7.48686018,
4.98794231,
1.15514835
],
[
3.85140128,
0.92914465,
3.03805314
],
[
8.28741612,
7.85972647,
8.18426973
],
[
10.31748135,
6.16803822,
2.05821747
],
[
2.3226424,
2.07862029,
5.94456169
],
[
4.30110402,
9.64033651,
0.30507241
],
[
0.49299862,
2.74065763,
3.35735025
],
[
9.12219841,
10.54354487,
10.85712646
],
[
2.94232387,
7.56209995,
6.99303223
],
[
2.92936331,
1.26809355,
11.07169751
],
[
2.93609635,
4.16579247,
8.55622592
],
[
3.60924843,
4.1518825,
0.7517309
],
[
7.15253373,
8.12059539,
0.40286128
],
[
7.52724357,
11.11777683,
2.31648309
],
[
3.41288443,
8.43058766,
3.71037114
],
[
8.5495484,
3.72268964,
4.8996782
],
[
0.85998941,
5.28198167,
8.65261604
],
[
7.630565,
7.28052242,
5.0849005
],
[
5.7867313,
0.20826242,
6.64620397
],
[
10.73259724,
9.92640009,
5.45910855
],
[
3.86180486,
8.31038724,
1.74259192
],
[
0.22450038,
4.84183257,
3.09844882
],
[
10.07182043,
2.19012562,
4.23821549
],
[
3.50634495,
6.17289282,
8.22797846
],
[
9.77774607,
7.56521478,
6.57913948
],
[
8.13438492,
9.64444835,
7.25149634
],
[
1.25425031,
6.39987471,
5.99604849
],
[
8.29707139,
8.67124783,
10.01721313
],
[
9.50519094,
1.01882802,
7.37906403
],
[
1.75640672,
8.86016356,
8.01741331
],
[
3.54997234,
6.05181096,
11.07129066
],
[
2.94107648,
0.05089756,
6.36220055
],
[
9.67119787,
4.86471701,
0.48792253
],
[
1.82194274,
3.82272732,
4.81711149
],
[
2.72999426,
3.3009241,
10.43314712
],
[
4.86822102,
1.57727508,
10.57124733
],
[
8.66264711,
0.83701025,
1.03197177
],
[
5.60872807,
4.16153573,
0.59303992
],
[
8.52332456,
9.59345755,
1.20398801
],
[
11.01884708,
9.91012655,
10.86352799
],
[
2.78483189,
5.18653903,
2.21305595
],
[
2.18403837,
8.49306277,
11.06131386
],
[
6.61181991,
4.27505693,
5.34289284
],
[
10.24928584,
7.47463219,
3.5755369
],
[
8.54712421,
10.66206433,
4.08331878
],
[
1.17073011,
0.87562951,
10.26447797
],
[
3.27418024,
10.73564229,
10.13056823
],
[
9.73410396,
6.29895232,
8.84403935
],
[
9.59104866,
4.6778057,
6.33294935
],
[
8.43018059,
6.93198351,
1.47884462
],
[
6.13391848,
9.8070342,
1.17702379
],
[
6.26911606,
6.03373103,
2.63412643
],
[
5.29386625,
8.5584992,
4.51903349
],
[
2.42953377,
8.89809388,
5.42550872
],
[
9.88865535,
1.05222912,
10.13568409
],
[
6.8419214,
6.19173114,
10.83561164
],
[
4.39861475,
8.80900781,
7.30932667
],
[
0.4655214,
10.91780595,
8.25955517
],
[
4.99393825,
4.47223655,
9.29525957
],
[
2.01780927,
1.45790489,
3.77297359
],
[
1.44905719,
2.67061461,
7.81096147
],
[
0.35248749,
6.45816706,
0.56283443
],
[
3.43172422,
11.18198706,
1.30338975
],
[
5.84526792,
0.75402389,
2.69075481
],
[
4.36767975,
1.84299792,
5.00808977
],
[
6.55451787,
7.03194176,
8.19008236
],
[
7.54228196,
11.11545393,
9.59944895
],
[
3.74462796,
6.56639657,
4.83957096
],
[
0.45715509,
0.99798142,
5.97788552
],
[
1.72303259,
7.39063116,
3.10518333
],
[
8.55833333,
4.49621101,
3.02400744
],
[
10.74527467,
3.39213073,
10.0116689
],
[
3.22442108,
2.36291669,
1.52738562
],
[
7.80870565,
3.31104706,
11.12470111
],
[
11.19539796,
2.50324519,
1.50405196
],
[
3.73391814,
10.45473898,
3.91527355
],
[
7.85518218,
1.85654036,
5.63072644
],
[
5.32063096,
8.27168402,
10.56905506
],
[
6.55864681,
2.20517183,
8.22466445
],
[
3.87347215,
3.08966083,
7.19329496
]
] |
[
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_4155"
] | 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_1012320712672932017880867
|
10123207126729320178808676603825581040894524780938908309909893204965667876603014540086951218387777150221131665175387521476143389837068603227262927468765002
| 2025-04-16T20:31:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.496561
|
[
[
0.05074261,
0.5606528,
-0.1902081
],
[
1.54724349,
1.14300851,
0.55986945
],
[
-0.5885981,
-0.25022634,
1.07863388
],
[
-1.14134668,
0.18756743,
0.64974008
],
[
-1.3985202,
-1.05272505,
0.33916528
],
[
-1.26679433,
0.22575601,
0.3064446
],
[
-0.30066771,
-0.6588481,
-0.89717576
],
[
0.80566986,
0.3067826,
-0.95107519
],
[
1.26119547,
0.06505572,
-0.62174403
],
[
-0.65682169,
0.21911792,
0.57716388
],
[
0.0364383,
1.10486486,
-1.28238617
],
[
1.12893957,
-1.40903951,
0.35803755
],
[
0.18624706,
0.70154394,
-0.30698531
],
[
0.90097708,
0.63172876,
-0.56675166
],
[
-0.18939447,
-0.24950439,
-1.78088772
],
[
-0.74217534,
0.00799339,
-0.70253528
],
[
0.85639234,
0.21545904,
0.93353713
],
[
-0.58998536,
0.83872904,
-0.50834306
],
[
0.73251743,
0.50534872,
0.07670017
],
[
0.41128878,
-0.76786776,
-0.28421145
],
[
-0.43805733,
-0.01641312,
-0.82266181
],
[
-0.05698821,
0.61340479,
0.28104919
],
[
-1.07856104,
0.99856181,
-0.81900542
],
[
-0.22115905,
0.8002169,
0.62919359
],
[
-1.06285478,
-0.12824377,
0.0450626
],
[
0.37994164,
0.1970992,
0.6582843
],
[
0.01429054,
0.02168367,
-0.92629162
],
[
0.91573018,
-0.03527084,
0.53901268
],
[
0.32787404,
1.02727223,
-0.12776199
],
[
0.37456572,
0.40593173,
0.13620792
],
[
-1.83004526,
-1.78215269,
0.02667315
],
[
-1.18189633,
0.78194387,
-0.66587088
],
[
0.5746917,
-0.58469707,
0.04578104
],
[
-0.07886837,
0.32063279,
-0.34324596
],
[
0.56913632,
0.43569188,
0.2475549
],
[
-0.22785521,
-0.76150532,
-0.01391467
],
[
0.35012868,
0.29806101,
-0.73274455
],
[
0.27795307,
-0.12530308,
-0.20182124
],
[
-0.26092883,
0.42437639,
-0.84092635
],
[
0.72913464,
-0.07268367,
0.43687029
],
[
0.1585804,
-0.24312137,
0.65133944
],
[
-0.18426932,
0.01011377,
-0.11728774
],
[
0.00888263,
0.43448607,
0.39866741
],
[
-0.20959407,
-0.196547,
0.0424371
],
[
-0.33659898,
0.35525145,
-0.48413619
],
[
-0.57453332,
0.41786489,
-0.12084518
],
[
0.50953585,
0.06825628,
-0.54107133
],
[
0.26145264,
-1.10912972,
0.65741394
],
[
0.16393677,
-0.18936063,
-0.4829525
],
[
0.21154858,
-0.45721373,
0.18420323
],
[
-0.24096203,
0.87693978,
0.29780802
],
[
-0.05098151,
0.14181803,
0.56112145
],
[
-0.23585664,
-0.68388324,
-0.26970856
],
[
-0.82785407,
-0.84055123,
0.27207041
],
[
-0.24230972,
0.53868283,
-0.57037696
],
[
-0.3015466,
-0.37109467,
0.4644059
],
[
-0.15903976,
0.39648811,
-0.71911275
],
[
0.35034054,
-0.83058884,
0.32609933
],
[
-0.21967785,
-1.1912456,
0.01629345
],
[
0.43321466,
0.27772028,
-0.30136371
],
[
-0.46949549,
0.06043761,
0.12042622
],
[
-0.20958699,
-0.30026296,
-0.43596986
],
[
-0.27297467,
0.53559283,
-0.6677617
],
[
-0.51150376,
0.33985525,
-0.7020871
],
[
0.59275634,
0.5506468,
0.64096255
],
[
-0.53144032,
1.19222963,
-0.1452934
],
[
-0.38321423,
-0.06613405,
0.19821954
],
[
0.33452189,
0.32955845,
-0.1492657
],
[
-0.11622556,
0.81594361,
-0.29235803
],
[
0.47438974,
-0.23845885,
-0.20182556
],
[
0.39127026,
-0.39404464,
0.81747692
],
[
0.00334634,
-0.47062782,
0.54187504
],
[
0.5228274,
-0.71235058,
0.19307035
],
[
0.51500111,
-0.46135203,
-0.5566376
],
[
0.22113255,
0.36609304,
-0.08548858
],
[
0.97404486,
-0.35705044,
0.14591505
],
[
-0.04801363,
0.27359074,
-0.42579505
],
[
-0.02144428,
0.04063053,
0.20833542
],
[
0.44449857,
0.13345063,
0.67007256
],
[
0.71635817,
-0.54096295,
-0.44443565
],
[
-0.28667324,
0.68017316,
-0.1518273
],
[
-0.74983391,
-0.07392671,
0.58236419
],
[
0.33390968,
-0.40552927,
0.61979589
],
[
1.15031063,
0.09639543,
0.09040553
],
[
-0.62860938,
-0.19525925,
0.70062966
],
[
-0.01224324,
0.02405096,
0.37476334
],
[
0.66962794,
-0.94342694,
0.34271168
],
[
-0.28176527,
-0.21590542,
0.92434469
],
[
-0.10883896,
-1.01992402,
0.26716239
],
[
-0.94721155,
-0.06257652,
0.33334982
],
[
0.37047741,
-0.41883039,
0.07926884
],
[
0.66992917,
-0.26348604,
0.88055268
],
[
-0.13140248,
0.20011259,
-0.03840989
],
[
-0.40265212,
-0.92428138,
0.12121613
],
[
-0.05278367,
0.09736591,
0.99775353
],
[
0.07751536,
-0.23608476,
-0.16746001
]
] |
[
[
0.04789681595258989,
0.00570866681067476,
-0.008678924932169376
],
[
0.00570866681067476,
0.037654593280656116,
0.006691306221062542
],
[
-0.008678924932169376,
0.006691306221062542,
0.034023284762937915
]
] | true
| null | null | null | null | null | 2.554573
| 0.928821
| null |
CO_9457037798415346390733946
|
945703779841534639073394607880737735079747871355648509723668317478668477853853109541838464243838282930309439277733214682279282001099724500522952037814595
|
6181499436290715082188807666088999031861627101016247475990897162770203285252230898295277793136611196608544430819337388335583170335061754875378057470383630
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2673243,
1.43404893,
8.38352697
],
[
0.97685294,
10.19853024,
6.40983407
],
[
1.99677493,
5.71475307,
3.88170363
],
[
2.3113738,
7.1194443,
0.86912023
],
[
11.30562611,
5.14509112,
10.21608255
],
[
9.23637321,
8.44903228,
4.74327238
],
[
7.60100858,
0.42650685,
8.48385773
],
[
5.86279451,
2.64874767,
6.44754346
],
[
9.59473484,
2.4327696,
0.01529274
],
[
9.77126024,
0.64957846,
5.38844784
],
[
1.33064321,
9.60822641,
9.73380089
],
[
5.75292165,
6.52644393,
4.34316169
],
[
4.4757435,
10.79486276,
6.01357191
],
[
5.7349463,
2.50266364,
10.24516675
],
[
5.20803199,
6.55296165,
9.76621757
],
[
10.95912765,
6.00914036,
7.02078215
],
[
7.12853457,
4.73573438,
1.23254799
],
[
4.11104683,
1.22466874,
3.05189672
],
[
8.43681245,
7.80913878,
8.41439444
],
[
10.1572355,
5.7864987,
2.13033086
],
[
2.49556386,
2.19841681,
6.02584091
],
[
4.66319387,
10.06835143,
0.03119886
],
[
0.85198961,
2.65634345,
3.19670266
],
[
9.39079216,
10.295201,
11.15883501
],
[
3.0263854,
7.57187837,
6.59287067
],
[
2.2154807,
1.23420947,
0.15628663
],
[
2.81314161,
4.31126595,
8.58478206
],
[
3.467091,
4.1710214,
0.45314761
],
[
7.3437974,
7.99077527,
0.58551778
],
[
7.57888026,
11.06349287,
2.38854719
],
[
3.46079041,
9.06629195,
3.26049211
],
[
8.73661628,
3.66568886,
4.82976909
],
[
0.96259198,
5.37150495,
8.39592002
],
[
7.45454626,
7.50762146,
4.84159351
],
[
5.99249407,
0.3559677,
6.90666083
],
[
10.60455065,
10.05314196,
5.42007779
],
[
3.54550985,
8.78091256,
1.25156408
],
[
0.19973919,
4.74561919,
3.21973813
],
[
10.45808867,
2.22223776,
4.32303271
],
[
3.52449977,
6.28940173,
8.09633689
],
[
9.62867444,
7.64790544,
6.62408925
],
[
8.01689918,
9.80582455,
8.26836469
],
[
1.14519001,
6.43939015,
5.76315122
],
[
8.57248417,
8.51451131,
10.42770169
],
[
9.40612478,
0.89570242,
7.41191995
],
[
1.78557511,
8.7325202,
7.7634655
],
[
3.77306151,
6.19946232,
11.24935767
],
[
2.77859543,
0.24638692,
6.61117843
],
[
9.91681665,
4.39028741,
0.49628011
],
[
2.06319454,
3.77995735,
4.69334509
],
[
1.90466795,
4.05960002,
10.44217394
],
[
3.7351398,
2.11237352,
10.539742
],
[
8.89798636,
0.71165851,
1.23518143
],
[
5.46101724,
3.75798562,
0.63598911
],
[
8.7260687,
9.31560178,
1.54017805
],
[
11.25580645,
10.08300553,
11.07924265
],
[
2.79531139,
5.24829766,
2.07735082
],
[
1.6215845,
7.89777087,
10.49159446
],
[
6.80171758,
4.32147308,
5.53617329
],
[
10.05985155,
7.18848761,
3.58726219
],
[
8.57559526,
10.54027279,
4.07602798
],
[
0.89071606,
1.11123116,
10.10954614
],
[
2.92578102,
10.54512523,
10.45235932
],
[
10.07060681,
6.37555628,
9.05546327
],
[
9.90390379,
4.6020041,
6.09417646
],
[
8.37489306,
6.4580677,
1.38020818
],
[
6.34018837,
9.8699804,
1.23305816
],
[
5.94493783,
5.44166331,
2.74285115
],
[
5.08919916,
8.08308902,
3.45007742
],
[
2.23131341,
9.20067798,
5.10855354
],
[
9.04107814,
0.71172739,
9.95534324
],
[
6.60819819,
6.17019367,
11.09046887
],
[
4.46733482,
8.93526127,
6.57723487
],
[
0.17417553,
10.69035263,
8.32314159
],
[
4.60807504,
4.3531462,
9.6442988
],
[
2.01895049,
1.30222994,
3.98488412
],
[
1.62140481,
2.67881108,
7.85215708
],
[
0.34159956,
6.21052574,
0.66259237
],
[
3.5313955,
0.10150677,
1.38009228
],
[
6.05156046,
1.09516415,
2.72477643
],
[
4.50655852,
1.68353788,
5.13793107
],
[
6.79118166,
6.86104874,
8.37755493
],
[
6.02107003,
0.50471814,
10.02183468
],
[
3.6696201,
6.35939932,
4.98003848
],
[
0.44902138,
0.97938951,
6.20557212
],
[
1.96590916,
7.58137378,
2.85824466
],
[
8.52354742,
4.46479904,
2.9089469
],
[
10.54831008,
3.16613349,
9.52720822
],
[
2.87565478,
2.67123796,
1.75972492
],
[
7.71455832,
3.07574848,
11.1449733
],
[
0.20809043,
2.14809355,
1.3105413
],
[
4.18203406,
10.7647394,
3.93865083
],
[
8.03124318,
1.88123708,
5.37055632
],
[
5.53890258,
8.51730144,
10.45147562
],
[
6.62997518,
2.47027914,
8.28972633
],
[
4.0049951,
3.34282599,
7.08393862
]
] |
[
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_1005"
] | 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_1012418381076725179541127
|
10124183810767251795411273498748266356543033091217054824837667064550129863086286330586834850061275583051435548971041649706008567328683440413741482261213587
| 2025-04-16T16:09:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.80593
|
[
[
-0.02776593,
0.06095134,
0.37380465
],
[
0.52165839,
-0.72789468,
0.68961074
],
[
-0.25490795,
0.15476959,
-0.17104057
],
[
-0.76955871,
-0.61214786,
-0.44588944
],
[
1.40697977,
-0.40332276,
-0.91161809
],
[
2.22260673,
-0.1838416,
-0.58793913
],
[
-0.2046553,
-1.07765693,
-0.57622856
],
[
-0.19569898,
0.44370747,
-0.52817123
],
[
0.51561045,
0.74473853,
1.69308765
],
[
1.04685338,
-0.21718535,
-1.01736318
],
[
0.00291575,
-0.88446404,
-0.68763365
],
[
-0.02429679,
-1.54259672,
1.45599701
],
[
0.23063676,
-0.06493675,
-1.53833225
],
[
0.2152892,
0.37816907,
0.06406177
],
[
-0.02927527,
-0.2508796,
0.06732441
],
[
0.75193246,
0.77672546,
0.85410554
],
[
0.67549225,
0.01710655,
-0.71656373
],
[
0.19145154,
-0.58623062,
0.13636395
],
[
1.92643211,
1.19646938,
-0.161227
],
[
-0.23928288,
0.05286112,
0.31582922
],
[
-0.11083082,
0.11740052,
0.68780999
],
[
-0.43556443,
-0.60331195,
0.83340345
],
[
0.75922221,
1.32422113,
1.61956832
],
[
-1.88719033,
-0.99190606,
0.82829141
],
[
-1.36437149,
0.30495262,
-0.32685472
],
[
-0.42570337,
-0.22908091,
-0.07979153
],
[
-0.93601,
-0.15612476,
0.82317704
],
[
-0.61123607,
-0.42886476,
0.13829488
],
[
-0.27444642,
1.27670278,
0.79933916
],
[
0.4560304,
-0.32427445,
-0.85422757
],
[
-0.02855396,
-0.81702362,
0.72934883
],
[
-0.3993433,
-0.2847072,
0.16870858
],
[
0.10674516,
-0.25362196,
-0.62888937
],
[
-1.48890205,
-0.500492,
0.50840926
],
[
0.70451226,
0.82261889,
-0.13518488
],
[
0.18075672,
0.33806635,
0.19603094
],
[
0.48927324,
0.54263009,
-1.66783314
],
[
-0.2789125,
-0.95965629,
-0.08053125
],
[
-0.47172367,
-0.65668396,
0.3023936
],
[
0.84507182,
-0.24307466,
1.1130794
],
[
-0.98880195,
-0.20772339,
-0.37768291
],
[
-0.06161233,
-0.11122872,
-0.29724866
],
[
0.47910039,
-0.47976751,
-0.60594114
],
[
0.70002493,
0.3325624,
0.50610715
],
[
0.51210386,
-0.33644039,
1.74562319
],
[
0.50331282,
0.43357538,
-0.12418289
],
[
-0.29381445,
0.4937241,
-0.01886
],
[
-0.87668197,
0.32718948,
-0.09503227
],
[
-0.26194979,
-0.5037581,
-0.98176073
],
[
-0.22467242,
0.14110296,
-0.05982553
],
[
0.17617477,
0.11771136,
0.76030102
],
[
-0.22742052,
0.01108081,
0.10210155
],
[
0.22847663,
-0.29934467,
-0.40511679
],
[
-0.19314021,
-0.06845043,
-0.00990693
],
[
0.00496633,
0.32690517,
-1.14987378
],
[
0.39612514,
0.35473268,
-0.19348611
],
[
0.17997249,
-0.30934194,
1.09347783
],
[
0.66479886,
1.40993531,
0.04339695
],
[
-0.01328405,
-0.45482,
0.20295283
],
[
0.13563449,
0.64468342,
0.30399422
],
[
-0.32899953,
0.38857129,
-0.42395653
],
[
0.54852793,
-0.60549126,
0.11651033
],
[
0.31885968,
0.03712863,
0.89769903
],
[
-1.30349178,
0.34896121,
0.90406983
],
[
-0.02527354,
-0.333497,
0.0759627
],
[
0.0335735,
0.24637397,
-0.19385439
],
[
-0.92671089,
0.20528688,
-0.18064853
],
[
-0.45003119,
0.14765883,
-0.35247113
],
[
-0.56958624,
1.79043132,
-0.93435958
],
[
-0.11208634,
0.1597852,
0.37793856
],
[
-0.26563225,
0.99047419,
-0.57296565
],
[
-0.25254888,
-0.63818531,
-0.54734891
],
[
0.60127454,
-0.39922966,
0.24772902
],
[
0.21187618,
0.05363103,
0.32195928
],
[
0.73223338,
0.13442465,
0.04980509
],
[
0.54782589,
0.45779432,
-0.13181714
],
[
0.18759355,
0.18495422,
-1.12454126
],
[
-0.54637961,
0.0804793,
-0.44931622
],
[
-0.47896682,
0.78842523,
-0.38676692
],
[
-0.49753703,
0.42722445,
0.3318554
],
[
-0.13565464,
0.21529964,
0.13754561
],
[
-1.00174306,
-0.58264336,
0.26343721
],
[
0.3439694,
-0.68778191,
0.23224999
],
[
-0.36066802,
0.14730354,
0.14168973
],
[
-0.06020748,
0.62713804,
0.11269665
],
[
0.66748216,
-0.5540544,
-0.12714282
],
[
-0.24930174,
-0.06807267,
-0.19324346
],
[
-0.37903969,
-0.28154248,
0.45771399
],
[
0.11591178,
-0.8159773,
-0.05696801
],
[
-0.04187579,
0.0753964,
-0.27897213
],
[
-0.72603911,
-0.42451735,
-1.27846915
],
[
-0.11278417,
-0.06806536,
0.02815798
],
[
-0.33246993,
0.49436047,
-0.7448337
],
[
-0.01580523,
0.14111083,
-0.30766308
],
[
0.6135602,
0.14934163,
0.04782672
],
[
0.62361656,
-0.26172972,
-0.06152945
]
] |
[
[
0.045124503448253035,
-0.003184832429680652,
-0.00045520905781026367
],
[
-0.003184832429680652,
0.03554859239648693,
0.007823799397185662
],
[
-0.00045520905781026367,
0.007823799397185662,
0.04154572963170778
]
] | true
| null | null | null | null | null | 2.306393
| 0.945135
| null |
CO_1141766148817329069986300
|
11417661488173290699863009904473003992858977045623488699683913788485843318295515496119532565214657738099520886290798956949557909154919316873213753162638183
|
1713709791379792956857309375374468367092303014263579152456410270465768952843644684587608652480854763175048739550231561014012485966922680992081787046664387
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29189764,
1.46884425,
8.3052366
],
[
0.90426745,
10.3113038,
6.31612361
],
[
2.06187861,
5.642264,
3.97196436
],
[
2.33041843,
7.18492061,
1.03038405
],
[
11.11430489,
5.09578661,
10.2373752
],
[
9.10197018,
8.54070296,
4.80751853
],
[
7.60228168,
0.53983918,
8.44586182
],
[
5.91275001,
2.63191671,
6.36230184
],
[
9.69701633,
2.25424476,
11.21938818
],
[
9.49862569,
0.72421256,
5.39140746
],
[
1.39500979,
9.96350879,
9.72149496
],
[
5.99097863,
6.56920494,
4.50503322
],
[
4.50433895,
10.82617458,
6.13989675
],
[
6.00862849,
2.70354395,
10.26153932
],
[
5.16310975,
6.47759532,
9.63443563
],
[
10.89255034,
6.01420591,
6.99707937
],
[
7.25069704,
4.7921228,
1.38691528
],
[
3.98931783,
1.07930822,
2.99944724
],
[
8.31824915,
7.95455356,
8.29539971
],
[
10.31295916,
5.87601836,
2.08157855
],
[
2.42786402,
2.09289179,
5.86124644
],
[
4.32236324,
9.72583542,
0.13692782
],
[
0.66950057,
2.56013823,
3.00173309
],
[
9.55319912,
10.28713436,
0.02292014
],
[
2.84746675,
7.62113212,
6.72594599
],
[
2.51972017,
1.31801439,
0.00045715
],
[
2.83461099,
4.28490525,
8.42630044
],
[
3.62302222,
4.2642857,
0.39355643
],
[
7.32749248,
7.95093377,
0.41743856
],
[
7.43900914,
10.88489417,
2.41150109
],
[
3.55285423,
8.66930221,
3.74522084
],
[
8.64171577,
3.79071023,
4.75324669
],
[
0.97701835,
5.3055034,
8.46748721
],
[
7.64243247,
7.431937,
5.29274327
],
[
5.97230765,
0.38975288,
7.10322979
],
[
10.44766073,
10.11735344,
5.39042609
],
[
3.61536673,
8.63567043,
1.7657067
],
[
0.39057948,
4.7960324,
3.10857155
],
[
10.26337787,
2.30679032,
4.19414059
],
[
3.58352412,
6.23981002,
7.94927173
],
[
9.89917756,
7.81186183,
6.78333357
],
[
7.91646407,
9.90998289,
8.08454714
],
[
1.24417698,
6.44488192,
5.90160286
],
[
8.4736821,
8.59358308,
10.27229808
],
[
9.26833682,
1.23588466,
7.27300391
],
[
1.62010622,
8.76182952,
7.87143511
],
[
3.73596539,
6.20327731,
11.13933855
],
[
2.78984295,
0.11424346,
6.74390979
],
[
10.18660804,
4.32220236,
0.57292713
],
[
2.1464093,
3.68241286,
4.6674071
],
[
2.04324139,
3.88951729,
10.36411129
],
[
4.10617524,
2.14807316,
10.64551457
],
[
8.8380527,
0.54289861,
1.30598682
],
[
5.55523514,
3.78535543,
0.78317913
],
[
8.65698098,
9.22562271,
1.64282469
],
[
0.0098941,
9.72571114,
11.16939857
],
[
2.85708452,
5.37426041,
1.95776163
],
[
2.29839489,
8.37889669,
10.71775916
],
[
6.71489288,
4.3268306,
5.44686663
],
[
9.91487386,
7.22495392,
3.55927129
],
[
8.2528253,
10.47859879,
4.28673124
],
[
0.92991551,
0.95705387,
10.08259868
],
[
3.15798901,
10.86160027,
10.12214346
],
[
10.04934974,
6.1913286,
8.88551219
],
[
9.81811292,
4.76213371,
5.97071131
],
[
8.50108126,
6.46675362,
1.24496303
],
[
6.28158525,
9.72532729,
1.09231285
],
[
6.32939754,
5.49885023,
2.94464711
],
[
5.5372556,
8.14808598,
3.65976135
],
[
2.08112197,
9.0693405,
5.1828337
],
[
9.3873755,
0.48800104,
10.02826658
],
[
6.53693022,
6.13202022,
11.19414469
],
[
4.37197693,
8.90373351,
6.42760141
],
[
0.14528767,
10.74028412,
8.18621366
],
[
4.61731961,
4.39655232,
9.58959621
],
[
1.88411037,
1.1705622,
3.91132407
],
[
1.57612705,
2.6135122,
7.8265174
],
[
0.43446891,
6.36153234,
0.57120969
],
[
3.5127866,
11.29375864,
1.35011157
],
[
5.95143182,
0.85121297,
2.57034797
],
[
4.45903479,
1.61398905,
5.07288811
],
[
6.73249481,
6.94555337,
8.35234691
],
[
6.50540778,
0.82308498,
10.05923352
],
[
3.81978073,
6.61090256,
4.82298948
],
[
0.34196743,
0.98345682,
6.16193941
],
[
1.76249251,
7.4951508,
3.05168145
],
[
8.80666463,
4.42964979,
2.88495623
],
[
10.53805061,
3.10227504,
9.5299587
],
[
2.82406692,
2.60879808,
1.72439021
],
[
7.85978425,
3.07844163,
11.29908919
],
[
0.07548461,
1.94316871,
1.31302678
],
[
4.13957396,
10.6006082,
4.07135375
],
[
7.80634457,
1.95621809,
5.4027088
],
[
5.39155111,
8.32201192,
10.49721075
],
[
6.56272285,
2.67322618,
8.24607697
],
[
3.8964504,
3.29930534,
6.93319668
]
] |
[
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_2534"
] | 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_1012516228466188654901846
|
10125162284661886549018463761164329707143152051754797351376186462077042022841766316619611999245789835094496988995280244017314933968700333807739888807595402
| 2025-04-16T15:42:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.409425
|
[
[
-0.24743468,
0.58049049,
0.52516245
],
[
1.35368533,
-0.7701352,
0.85736822
],
[
0.01701575,
-0.16352127,
-1.0792885
],
[
-0.44216338,
0.29496207,
0.1898655
],
[
-0.09988446,
0.36173821,
0.41248399
],
[
-0.64856439,
0.572694,
0.77804853
],
[
-0.13003246,
-1.20964877,
0.07046389
],
[
-0.49116641,
0.64360152,
0.93973363
],
[
0.24719923,
0.72184766,
0.28394364
],
[
-0.08912383,
0.81738174,
-0.30320055
],
[
0.01817302,
-0.56473818,
-0.23490216
],
[
2.41040938,
-0.05874033,
0.54753182
],
[
-0.06550032,
0.727809,
0.51928116
],
[
0.2219545,
-0.56022647,
-0.0072294
],
[
0.00962307,
0.86401917,
-0.83734683
],
[
-0.34256268,
-0.68137263,
-0.40700819
],
[
-0.03782087,
-0.41899861,
0.35658339
],
[
0.32162041,
1.09215732,
-0.54998931
],
[
0.46048723,
0.77399279,
-0.76570662
],
[
0.18645397,
-0.06206976,
-0.44660114
],
[
-0.75311689,
0.53614161,
0.0089786
],
[
-0.85259523,
0.9655166,
0.68824169
],
[
-0.49469896,
-0.3939999,
0.04689886
],
[
0.09684599,
-0.15273025,
0.67963087
],
[
-0.35870051,
0.68699087,
-0.31426012
],
[
-1.09136864,
-0.71091982,
-0.35603395
],
[
0.30012469,
-0.06624534,
-0.28303031
],
[
-0.80893932,
-0.29431553,
0.80574926
],
[
-0.16046784,
-0.05587793,
0.81188996
],
[
0.59143852,
0.20822146,
0.59203469
],
[
-0.5998086,
-1.07192097,
-0.49709558
],
[
0.62856402,
0.11387093,
0.76389567
],
[
0.73920057,
-0.20739031,
0.96947112
],
[
-0.67536303,
-0.05875042,
-0.46721226
],
[
-0.81068423,
-1.0647292,
-0.43187045
],
[
-0.13341161,
0.17840485,
0.03208218
],
[
-0.48842232,
-0.39018404,
-0.07647132
],
[
-0.48214577,
0.66392834,
-0.31485478
],
[
-0.13301844,
0.09992345,
0.07168066
],
[
-0.48422646,
0.22880401,
0.07349192
],
[
0.39756888,
-0.16571002,
-0.06989856
],
[
-0.64602722,
-0.30137913,
0.22317465
],
[
0.27284313,
0.92818685,
0.84605045
],
[
-0.08242462,
0.16712766,
-0.15421234
],
[
1.76533495,
0.55084512,
-1.26831817
],
[
0.67083285,
-0.6826806,
-0.68770196
],
[
-0.14538504,
0.56794616,
-0.4643203
],
[
1.06446982,
0.18204262,
-0.92701178
],
[
0.06264784,
-0.53324924,
-0.24837742
],
[
0.42277066,
-0.98789384,
0.80103162
],
[
-0.16608668,
0.18134923,
-0.57125446
],
[
0.65522083,
0.34233981,
-0.02720608
],
[
-0.58087016,
-0.35281598,
-0.38504881
],
[
0.48262957,
0.40233402,
-0.34645098
],
[
0.13885665,
0.58184631,
0.16630262
],
[
0.0654895,
-0.14759769,
0.14740384
],
[
0.73519032,
-0.26689894,
-0.56466969
],
[
0.6697973,
-1.00750258,
-0.06615004
],
[
0.46636108,
0.15195889,
-0.45051917
],
[
0.10896731,
-1.33332867,
-0.85672275
],
[
-0.16054829,
0.34777021,
-0.64361674
],
[
0.25697921,
0.30327519,
0.10947602
],
[
0.4024126,
0.67132984,
-0.29279944
],
[
-0.5662158,
0.06465747,
0.75822742
],
[
-0.32958581,
0.38725677,
-0.39672441
],
[
-0.60237075,
0.15635637,
0.19085226
],
[
-0.71106539,
-0.94289398,
-1.15033505
],
[
-0.13356712,
0.26443253,
-0.16559076
],
[
0.09542751,
0.28068855,
0.04500659
],
[
0.23813225,
0.50318617,
0.28237361
],
[
0.07001555,
0.86238578,
0.70246688
],
[
0.10184904,
0.552678,
0.07942142
],
[
-0.17273019,
-0.4471566,
0.44558882
],
[
0.33946246,
-0.86916354,
-0.61641462
],
[
0.17605069,
-1.28981477,
0.07439638
],
[
0.11019458,
-0.16597934,
-0.1914144
],
[
0.55542752,
-0.3227092,
-0.37633046
],
[
0.00783764,
0.05683408,
-0.04080474
],
[
0.08684779,
-0.69214006,
-0.50413519
],
[
0.00029359,
0.25093891,
0.26947617
],
[
0.17404174,
0.20126866,
0.33622447
],
[
-0.69450477,
-0.56193323,
-0.38632
],
[
-0.98105022,
-0.21809938,
1.13856541
],
[
-1.49923092,
-0.26366883,
-0.03392386
],
[
-0.56170821,
-0.22187986,
0.31766179
],
[
0.27594977,
1.00299937,
0.02480646
],
[
0.38061418,
0.24700427,
0.61842324
],
[
-0.21598343,
-0.33296114,
-0.06985237
],
[
0.27253289,
0.47386604,
0.93937575
],
[
0.60589854,
-0.63019086,
-0.49413316
],
[
-0.28847578,
0.14362506,
-0.51090284
],
[
-0.22157664,
-0.91286658,
0.49686833
],
[
-0.23234768,
-0.3298012,
-0.22875809
],
[
0.78451879,
-0.05025785,
0.29838267
],
[
0.08964861,
0.68244326,
0.03667794
],
[
-0.68890149,
0.22168708,
0.15462509
]
] |
[
[
0.022886977992283036,
-0.003920022017837199,
0.003236443300121834
],
[
-0.003920022017837199,
0.017879973898068755,
0.004690263590444723
],
[
0.003236443300121834,
0.004690263590444723,
0.023654358400933672
]
] | true
| null | null | null | null | null | 2.472512
| 0.876338
| null |
CO_9964165342249972882273963
|
9964165342249972882273963073897178986341481365923153308956014578108019485819379748448092317615231715475835478819619396366854452807735631028384938800878626
|
11680947209007325214875900973205226831995827767248909548728187594236879522509203926925093860020962363958935396356288734291108735610754008940233449760765722
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01930012,
1.55849952,
8.62341877
],
[
0.92546628,
10.4032004,
6.44963535
],
[
1.98102573,
5.63193859,
4.22606523
],
[
2.26111296,
7.02812325,
1.11017706
],
[
10.88493461,
5.30091844,
10.21609932
],
[
9.12704848,
8.58715129,
4.88640438
],
[
7.59884826,
0.31915108,
7.77492557
],
[
5.86155245,
2.44020133,
6.06688413
],
[
9.70900583,
2.45499659,
0.20664909
],
[
9.70479373,
0.63537279,
5.3918978
],
[
1.39037612,
10.07901979,
9.84383814
],
[
5.808759,
6.56244403,
4.5033049
],
[
4.5266909,
10.3136199,
5.91876475
],
[
6.20812852,
2.93710468,
9.93425317
],
[
5.21772883,
6.43875037,
9.64918976
],
[
10.85283369,
5.91866211,
7.03536385
],
[
7.34407101,
4.97637563,
1.22321153
],
[
3.89871926,
0.96097616,
2.93897168
],
[
8.39784752,
7.89994309,
8.19560631
],
[
10.18287428,
6.08517535,
2.21674984
],
[
2.52704857,
2.00734745,
5.88342018
],
[
4.23806821,
9.4736608,
0.3417814
],
[
0.54816821,
2.83896494,
3.33729899
],
[
9.23607977,
10.59028607,
10.8371034
],
[
2.71011395,
7.60107587,
7.08909776
],
[
3.20124886,
1.20634829,
11.01590071
],
[
2.85290255,
4.1336639,
8.53157803
],
[
3.73023433,
4.20517161,
0.75558963
],
[
7.30524158,
8.15397021,
0.29058645
],
[
7.48653479,
10.9721197,
2.2713176
],
[
3.33351469,
8.60677883,
3.8011154
],
[
8.50673232,
3.79590562,
4.76087409
],
[
0.88634421,
5.34620198,
8.52166241
],
[
7.58312692,
7.32577718,
5.13664743
],
[
5.92828214,
0.32731459,
6.51996999
],
[
10.59304085,
10.09387215,
5.41155604
],
[
3.8927896,
8.20921389,
1.91464736
],
[
0.136816,
4.86468337,
3.34814465
],
[
10.13493419,
2.26232874,
4.22339995
],
[
3.62156728,
6.112692,
8.1551359
],
[
9.83040707,
7.60375894,
6.61091932
],
[
8.23433989,
9.71069892,
7.2069209
],
[
1.2158514,
6.25669162,
5.98084288
],
[
8.45318161,
8.64018877,
10.05691788
],
[
9.36768123,
1.04489992,
7.4138956
],
[
1.50687109,
8.81746362,
8.16472535
],
[
3.58124598,
6.04080623,
11.19795606
],
[
2.78618838,
0.0226599,
6.64646421
],
[
9.6498437,
4.78636569,
0.48873894
],
[
1.88153856,
3.75528499,
4.83858167
],
[
2.82105258,
3.33841019,
10.38427257
],
[
4.98823665,
1.51676678,
10.35288031
],
[
8.81326511,
0.79573613,
1.15405448
],
[
5.58620697,
3.84229243,
1.03463988
],
[
8.56844258,
9.51903769,
1.12681654
],
[
11.00143752,
9.81325503,
10.71061519
],
[
2.6810455,
5.10991105,
2.25235692
],
[
2.11849023,
8.78978292,
0.08045737
],
[
6.52326349,
4.28265033,
5.34246085
],
[
10.09035444,
7.69804312,
3.50740982
],
[
8.42135826,
10.5371072,
4.1567959
],
[
1.39798538,
0.86361838,
10.03227667
],
[
3.38118604,
10.55343852,
10.17353941
],
[
9.81488332,
6.28022887,
8.80470518
],
[
9.77426291,
4.50709078,
6.14213399
],
[
8.47048161,
6.84111258,
1.34269298
],
[
6.15845478,
9.71677745,
1.35941925
],
[
6.17980407,
5.93280479,
2.75384342
],
[
5.18126762,
8.62193845,
4.59629967
],
[
2.08986702,
8.85608311,
5.46086961
],
[
10.03868342,
1.02243807,
10.12195437
],
[
6.66570303,
6.09177742,
11.02453179
],
[
4.26482022,
8.84255223,
7.14247694
],
[
0.20793556,
10.95609224,
8.24616794
],
[
5.02533742,
4.44717989,
9.43883671
],
[
1.99308048,
1.47737721,
3.83196203
],
[
1.49331019,
2.78312906,
7.76379349
],
[
0.35826941,
6.32293414,
0.59931649
],
[
3.5389113,
11.20833495,
1.29260741
],
[
5.91794846,
0.76285539,
2.67035879
],
[
4.3712881,
1.80988855,
4.83909036
],
[
6.7226628,
7.02428027,
8.42213796
],
[
7.79438362,
11.23863595,
9.5815315
],
[
3.79865236,
6.56157007,
4.86221545
],
[
0.4575045,
1.03108489,
5.96671844
],
[
1.70158246,
7.31739456,
3.0765556
],
[
8.62732599,
4.55013832,
2.88186021
],
[
10.83693595,
3.3627532,
9.89254626
],
[
3.19105975,
2.30878828,
1.39679895
],
[
7.73874102,
3.26682306,
11.21826984
],
[
11.21688219,
2.45711499,
1.54655976
],
[
3.67578893,
10.59827726,
4.001469
],
[
7.85481624,
1.98763301,
5.42001061
],
[
5.31769808,
8.28938406,
10.50586109
],
[
6.67150149,
2.23570441,
8.08230694
],
[
4.03781159,
3.07591774,
7.0678348
]
] |
[
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_4920"
] | 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_1012800535744413256769871
|
1012800535744413256769871116041227326277789405228652826487060987667230251811236508938017633212494972151547002517295310813612421050639550619738031803754785
| 2025-04-16T18:22:38
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.857913
|
[
[
-0.71018439,
0.72725845,
0.33420723
],
[
-0.22654919,
-0.00180849,
0.58446362
],
[
-1.09819334,
0.74972689,
-1.08873104
],
[
0.53871427,
0.62374669,
-0.31857729
],
[
-0.74154618,
-0.15869346,
0.22576914
],
[
0.13406991,
-0.77504484,
1.28013837
],
[
0.4403039,
0.20858161,
0.46637233
],
[
0.26482413,
-0.02401961,
-0.35713627
],
[
-1.09943365,
0.70346804,
-0.58687149
],
[
-0.64985319,
-1.57595504,
1.07443373
],
[
-0.45065887,
-0.87849855,
0.88894241
],
[
-1.3005811,
-0.39552345,
0.16409643
],
[
-1.68292305,
-0.99398577,
0.16556331
],
[
0.16401035,
-0.27745549,
0.89858672
],
[
-0.84150812,
-0.61341333,
0.40672845
],
[
0.37764482,
0.23163861,
0.547869
],
[
0.05284516,
-0.04993182,
0.13038692
],
[
-0.47741025,
0.44483353,
-0.7137164
],
[
1.00606587,
0.67890846,
0.29453332
],
[
0.83653877,
-0.15532273,
0.1202412
],
[
1.09470926,
-2.05023115,
0.74010797
],
[
0.03766378,
-0.50656133,
-0.18593386
],
[
-0.3652664,
-0.35090441,
0.42179591
],
[
-0.50020984,
-0.00416466,
-0.57191524
],
[
-1.56436999,
-0.044228,
-0.82238415
],
[
1.16248749,
0.31218562,
0.7920524
],
[
0.15991756,
0.20135662,
-0.46640493
],
[
-0.12570379,
-1.01475146,
0.73764951
],
[
-0.97126799,
-0.09671044,
1.71084779
],
[
-0.27178354,
-0.20580703,
-0.25123573
],
[
-1.24990576,
-0.38133668,
-1.3186862
],
[
0.86468796,
0.72894076,
-0.13809939
],
[
0.30265806,
0.43613986,
-0.48579898
],
[
1.4270434,
0.58445112,
0.26894132
],
[
-0.21518982,
0.85086264,
-0.39435788
],
[
0.50279544,
0.47913078,
-0.06801226
],
[
-0.12057531,
-0.03703473,
0.50179934
],
[
0.13931306,
0.1329907,
-0.30923576
],
[
1.11512765,
0.15866787,
-0.30861334
],
[
0.19869789,
0.63255566,
0.30729556
],
[
0.23721856,
0.86353261,
0.00326039
],
[
0.1342119,
-0.30694911,
0.81702949
],
[
-0.15172347,
-0.92887943,
0.33950142
],
[
0.16977865,
0.38288513,
-0.80197769
],
[
0.36844232,
-0.36092975,
-0.87052692
],
[
0.67437414,
-0.49328002,
0.34549796
],
[
-0.06821715,
0.18675271,
0.1993094
],
[
0.63161631,
-0.74669358,
-0.19200995
],
[
-0.37958968,
0.23729793,
0.51732956
],
[
-0.48040838,
1.24337646,
-0.64454494
],
[
-0.15894373,
-0.04687356,
0.3870639
],
[
0.35785735,
0.27214886,
-0.12110555
],
[
0.56538003,
-1.26741436,
-0.01780974
],
[
0.25880463,
0.20121069,
0.2633161
],
[
-0.46837951,
0.13374944,
-0.13414668
],
[
0.89608055,
0.05819804,
0.01482836
],
[
0.3721176,
-0.20078933,
-0.58215792
],
[
-0.76883024,
-0.93995164,
0.42667436
],
[
0.32441712,
-0.61133983,
-0.14574941
],
[
-0.28977262,
-0.10208247,
-0.49710874
],
[
-0.4716478,
1.48794206,
-1.35232493
],
[
0.57225625,
-0.05011422,
0.02126843
],
[
0.53676023,
0.30005189,
-0.15121057
],
[
0.37330148,
-0.21071745,
-1.04709693
],
[
-0.28226582,
-0.13972928,
-0.02646059
],
[
0.25931709,
0.06130878,
0.27507111
],
[
0.92589982,
-0.10740645,
-0.02497066
],
[
0.17118584,
-0.55205676,
-1.07345225
],
[
1.14229517,
-0.14170804,
1.06253266
],
[
0.57593385,
0.00094946,
-0.06974109
],
[
0.40342148,
0.5763622,
-0.71893215
],
[
-0.53502241,
0.40599931,
-0.89413666
],
[
0.92830936,
0.74073174,
-0.29715157
],
[
-0.47885614,
0.80347651,
-1.69081789
],
[
0.19117762,
0.27521542,
-0.4514147
],
[
-0.12127801,
1.01166217,
-0.04724072
],
[
-0.49226256,
-0.28750262,
-0.12642535
],
[
0.1012183,
-0.13318788,
0.54435315
],
[
-0.48286257,
0.99762117,
0.58620839
],
[
-1.49551778,
0.17295166,
1.1603337
],
[
-0.05092714,
-0.30485995,
0.11204759
],
[
-0.49173612,
-0.37889868,
0.25498632
],
[
0.68416136,
-0.32824623,
0.06277291
],
[
0.5431193,
0.35354702,
0.61939398
],
[
-0.28613222,
0.89169257,
0.16932174
],
[
0.09877258,
-0.21372441,
0.14243718
],
[
-0.46199506,
0.03077283,
0.18753869
],
[
0.01645502,
-0.18452097,
-0.52920034
],
[
-0.19252115,
-0.81431854,
0.47284394
],
[
-0.1261237,
0.11968676,
-0.43919193
],
[
0.35819742,
-0.23621346,
0.16067507
],
[
0.80122347,
0.39310271,
-0.07459373
],
[
-0.19656623,
0.06629627,
0.20156956
],
[
0.20006876,
-0.45352124,
-1.11697923
],
[
-0.24748406,
0.06648994,
0.24617934
],
[
-0.83746568,
-0.05961412,
-0.07177147
]
] |
[
[
0.023190577285697466,
-0.006237891153978821,
0.0011383832882852164
],
[
-0.006237891153978821,
0.022825225749293375,
0.006154441758784651
],
[
0.0011383832882852164,
0.006154441758784651,
0.02616991408167226
]
] | true
| null | null | null | null | null | 2.439179
| 0.945719
| null |
CO_3833268141346504581322204
|
3833268141346504581322204675593258126947566443358911897431239369170190164477756676375112589985150652994393757687718299788396216489889567228648874703228729
|
8232322815512116688174253557388855713563456581904348701123733145219371362465686173799421097740940749587149479711390359332937572033029417814050569656525215
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04845932,
1.54314333,
8.85555414
],
[
1.10828536,
10.34480472,
6.35072633
],
[
1.94953898,
5.67193224,
4.22499277
],
[
2.15301738,
7.05170854,
1.08952045
],
[
10.91757743,
5.297138,
10.26679237
],
[
9.12475345,
8.62733857,
4.83840923
],
[
7.64473475,
0.23861655,
7.80088554
],
[
5.82139553,
2.60035111,
6.26782981
],
[
9.74423439,
2.44783552,
0.34904285
],
[
9.88517842,
0.82429634,
5.4540814
],
[
1.37305085,
9.96632747,
9.7024859
],
[
5.93221225,
6.5078144,
4.66578675
],
[
4.61861662,
10.36826833,
5.90886624
],
[
6.20733975,
2.82865754,
9.97100317
],
[
5.27196351,
6.45165676,
9.57324461
],
[
10.82584013,
5.84202766,
7.07179742
],
[
7.2903848,
4.92453365,
1.24594439
],
[
4.0993757,
1.02603123,
2.91129393
],
[
8.22716987,
7.83470901,
8.05950498
],
[
10.06106087,
6.0350601,
2.1959924
],
[
2.51224459,
2.13552783,
5.80878767
],
[
4.17685351,
9.57125038,
0.23829943
],
[
0.55813448,
2.83646961,
3.33888286
],
[
9.15439088,
10.54355813,
10.83784129
],
[
2.83312059,
7.57366844,
7.01333581
],
[
2.98385585,
1.21935699,
11.03322937
],
[
2.82913633,
4.10600801,
8.59720717
],
[
3.67142739,
4.31308672,
0.62074282
],
[
7.28976145,
8.12876864,
0.24001133
],
[
7.5319246,
10.9083085,
2.27651753
],
[
3.38816267,
8.59709184,
3.7574316
],
[
8.46776943,
3.75626511,
4.81964477
],
[
0.87763677,
5.15584456,
8.65018835
],
[
7.47963691,
7.46861507,
5.12317637
],
[
5.94059737,
0.2251899,
6.69287095
],
[
10.50570191,
10.08818041,
5.59124499
],
[
3.73693089,
8.29147538,
1.77225926
],
[
0.14731883,
4.85393491,
3.31940305
],
[
10.0193126,
2.35926925,
4.17397093
],
[
3.57539608,
6.02281796,
8.09669842
],
[
9.62003645,
7.33346904,
6.6222201
],
[
8.03536861,
9.65379987,
7.13531202
],
[
1.12952351,
6.48169616,
5.99282082
],
[
8.28173684,
8.6103771,
9.96746359
],
[
9.54776581,
1.11757944,
7.49146371
],
[
1.4494859,
8.78201515,
7.91140576
],
[
3.389667,
6.08902128,
11.00522272
],
[
2.90301701,
0.13825757,
6.44182827
],
[
9.75337926,
4.63187151,
0.5208351
],
[
1.87531252,
3.76680907,
4.97519611
],
[
2.63192034,
3.30229781,
10.38659649
],
[
4.81743619,
1.57256232,
10.33683223
],
[
8.64493755,
0.90878375,
1.24883331
],
[
5.54677571,
4.00678131,
0.93404253
],
[
8.6634361,
9.50000337,
1.1480573
],
[
10.81767016,
9.67964258,
10.37979162
],
[
2.68851156,
5.22362043,
2.19195965
],
[
2.31107493,
8.67893199,
11.06181814
],
[
6.54514675,
4.44182724,
5.46600847
],
[
10.08016714,
7.48223591,
3.59336769
],
[
8.32915611,
10.27915246,
4.11138661
],
[
1.12036787,
0.78100952,
10.36826675
],
[
3.25707149,
10.71275874,
10.05492059
],
[
9.70283372,
6.25293734,
9.02228434
],
[
9.80564554,
4.49455237,
6.09524019
],
[
8.36749441,
6.78444398,
1.36205858
],
[
6.10868712,
9.69393039,
1.19726777
],
[
6.20362762,
6.0037825,
2.89997344
],
[
5.13733559,
8.62005163,
4.57378366
],
[
2.15959928,
8.9189824,
5.39485028
],
[
9.91610255,
0.97885475,
10.30197709
],
[
6.7549689,
6.08041411,
10.98623598
],
[
4.22343655,
8.87922078,
7.22159641
],
[
0.60454338,
11.0467257,
8.20117365
],
[
4.94259669,
4.34892141,
9.64220351
],
[
2.10159254,
1.48892599,
3.7469947
],
[
1.63751713,
2.60702875,
7.78458039
],
[
0.24330608,
6.48646262,
0.51724397
],
[
3.60308323,
11.20138087,
1.23179831
],
[
6.09635082,
0.87656024,
2.47093512
],
[
4.4962833,
1.97177118,
4.83319934
],
[
6.55287464,
6.89262329,
8.10652862
],
[
7.47407262,
11.25853313,
9.66705182
],
[
3.6704952,
6.52853525,
4.84353313
],
[
0.52430727,
0.9578569,
5.70814262
],
[
1.68091169,
7.42470977,
3.07376048
],
[
8.665056,
4.57154165,
2.95000315
],
[
10.857944,
3.27015927,
10.01996655
],
[
3.36326654,
2.43268825,
1.42451285
],
[
7.74746806,
3.1713819,
11.30209027
],
[
11.3038612,
2.45017236,
1.56480113
],
[
3.69903717,
10.60286142,
3.96819094
],
[
7.84172902,
1.95736645,
5.45765451
],
[
5.35782145,
8.19293684,
10.61715478
],
[
6.80419943,
2.32225878,
8.08929558
],
[
4.11157502,
3.20628836,
7.13358925
]
] |
[
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_5325"
] | 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_1012814555244580074481979
|
10128145552445800744819794699214625190557502293857460728966658030696577345307442598652149180430880817913168120292144306604802399238283192811048780149524029
| 2025-04-17T17:35:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.153458
|
[
[
1.12407029,
-0.28308773,
0.32217415
],
[
-0.31346589,
-0.26601612,
1.2055583
],
[
-0.14760559,
-0.8034184,
1.89496541
],
[
-1.35390942,
-0.149145,
-0.4444462
],
[
1.93197254,
-1.23859316,
-0.77818298
],
[
0.15930991,
-0.66552976,
-0.27947292
],
[
0.78892085,
1.46214594,
-0.94535649
],
[
0.86037127,
0.41240132,
0.54673387
],
[
0.3261622,
-1.09255572,
0.38322242
],
[
0.14678376,
0.93311003,
-0.57395535
],
[
-0.39656654,
-0.85784297,
0.99243469
],
[
-0.43026794,
-0.76088692,
0.51228075
],
[
-0.69253421,
-0.82699446,
0.49239078
],
[
0.27384015,
-1.15179906,
-0.20430967
],
[
-1.05311181,
0.24444905,
-1.07600045
],
[
1.21348876,
-0.71382241,
0.23833314
],
[
-0.64294203,
0.60123369,
0.77405891
],
[
1.02901137,
-0.0051019,
-0.83353799
],
[
0.41844024,
-0.01644053,
-0.1299439
],
[
-0.37763063,
-0.39039096,
1.22276489
],
[
1.01610729,
0.01911266,
0.12210335
],
[
-1.2006645,
1.07676371,
-0.57076277
],
[
-0.45694914,
0.6127767,
-0.93377738
],
[
0.98168185,
0.2808957,
0.50153083
],
[
-1.47343125,
0.76600402,
-0.65246436
],
[
1.29440056,
-1.00525879,
0.51409784
],
[
-1.34421768,
0.44173322,
0.82944928
],
[
1.92721613,
0.44407352,
-0.55137617
],
[
1.80006095,
1.17426229,
-0.37730767
],
[
-0.25512516,
-0.56595809,
-0.77223564
],
[
0.48636942,
0.82538928,
0.5988604
],
[
-0.48070703,
-0.18341049,
0.03255883
],
[
-0.20139044,
0.33824614,
0.1755221
],
[
0.8627522,
0.86984767,
-0.25123075
],
[
0.83563311,
0.46322343,
0.04273573
],
[
-0.0156928,
0.88105923,
0.21131331
],
[
-0.03478544,
-0.6582156,
0.54906664
],
[
-0.84209726,
0.26386197,
-0.09763211
],
[
0.22753995,
0.31725413,
0.29069932
],
[
0.54199812,
-1.2779236,
0.70494351
],
[
-0.10942242,
0.59053373,
0.46986885
],
[
-0.17462592,
0.28305822,
-0.55408852
],
[
-0.48129786,
-0.31170793,
0.10814477
],
[
-0.17191834,
-0.51229208,
1.06735952
],
[
-0.42601317,
-0.67263778,
0.75234296
],
[
-0.3447688,
-0.35099658,
-0.70137376
],
[
0.11225347,
-0.76339736,
0.28849265
],
[
-0.77595904,
0.2328849,
0.35375796
],
[
-1.11629705,
-0.48198835,
0.77763239
],
[
-0.00636053,
-2.24331802,
0.97213288
],
[
-0.14268359,
0.69602606,
-0.7589681
],
[
0.19177839,
0.67518446,
-0.12056342
],
[
-0.36748537,
0.01350541,
0.47100458
],
[
-0.78939192,
-0.46478966,
0.84962652
],
[
-0.08647365,
-0.3940476,
-0.19859641
],
[
-0.44472175,
-0.19035303,
-0.66027291
],
[
0.13625746,
0.39236635,
0.18005993
],
[
0.39875903,
1.18264417,
-0.46500496
],
[
-0.43576998,
-0.37276516,
0.13899469
],
[
-0.61658536,
0.62396203,
0.34056856
],
[
0.03649447,
-0.565069,
0.31595706
],
[
-0.34875017,
0.26713749,
-0.70334219
],
[
0.65940694,
-0.14393018,
0.14887926
],
[
-0.7748112,
0.90048202,
-0.33714934
],
[
0.44854272,
-0.54273224,
-0.94584842
],
[
0.12487427,
-0.63948968,
-0.59129526
],
[
-0.44816295,
-0.13445326,
0.08068692
],
[
-0.48936794,
0.09965615,
-0.27269821
],
[
0.05878717,
-0.14346531,
0.04504638
],
[
-0.74509286,
0.98344493,
0.42349081
],
[
-0.25898316,
0.28443325,
0.04060598
],
[
0.73375367,
-0.03678062,
1.08958011
],
[
0.5488289,
0.60662199,
-1.03895165
],
[
-0.7218411,
0.89516722,
-1.83584378
],
[
-0.1144444,
-1.1919952,
-0.02823755
],
[
-1.24077088,
0.34295792,
0.67200281
],
[
0.00874098,
0.1000462,
-0.06055217
],
[
0.26779961,
0.16899472,
-0.00598811
],
[
-0.36269419,
0.41733324,
0.20630259
],
[
0.63781114,
0.27376452,
0.28647762
],
[
-0.64617592,
0.07594785,
-1.0423651
],
[
-0.02963032,
-0.33715164,
-0.16391513
],
[
-0.14952672,
-0.03340725,
1.36714125
],
[
0.37230996,
-0.31203407,
-0.43412664
],
[
0.35625664,
-0.52299581,
-0.28492248
],
[
0.1224589,
1.41137479,
-1.61415218
],
[
0.15847597,
-0.03866375,
-0.63784063
],
[
0.24112263,
0.25020066,
-1.09191865
],
[
0.06035668,
0.19638441,
0.52429387
],
[
-0.02667277,
-0.08908267,
0.11631875
],
[
0.04343347,
-0.01704135,
0.60850431
],
[
0.09134775,
-0.205613,
-0.01779633
],
[
-0.64589868,
0.47141927,
-0.4692593
],
[
0.52336686,
-0.10459329,
0.08327842
],
[
0.07788575,
0.01390721,
-0.50450835
],
[
0.59607228,
-0.15040352,
-1.01542417
]
] |
[
[
0.0250287139753525,
-0.0014727564672749969,
0.002551776262943207
],
[
-0.0014727564672749969,
0.01638001684664203,
0.007250258073420017
],
[
0.002551776262943207,
0.007250258073420017,
0.0218634627701091
]
] | true
| null | null | null | null | null | 2.444905
| 1.045571
| null |
CO_1938556892571137992114545
|
1938556892571137992114545317018252134888885241867779942971316747391734979282346638090136952790768993818503131918083510339880644246886509448640710070420603
|
6405489271736485068992772996348827175109343337622480064789289270464096211927816669541588236075492318634050349503102351494761623158746617608261812343827770
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17441008,
1.53545498,
8.67791742
],
[
1.20163531,
10.30485185,
6.41458511
],
[
1.93595722,
5.66964254,
4.04061328
],
[
2.4022266,
7.07055706,
0.99590301
],
[
10.79585262,
5.43473653,
10.23121419
],
[
9.23324557,
8.56669783,
4.85735654
],
[
7.51004055,
0.17240869,
7.80833449
],
[
5.78500524,
2.44553664,
6.23799525
],
[
9.68793955,
2.56890798,
0.18062794
],
[
9.767525,
0.53152034,
5.44787371
],
[
1.3941697,
10.0548542,
9.81581483
],
[
6.00664491,
6.55533779,
4.44392808
],
[
4.57838617,
10.21227084,
5.86335894
],
[
6.08038783,
2.99210671,
10.07716186
],
[
5.27920762,
6.47885267,
9.63302351
],
[
10.86178052,
5.97450161,
7.0493708
],
[
7.48625778,
4.98691959,
1.15599127
],
[
3.8454689,
0.93161902,
3.03699768
],
[
8.28799993,
7.86161103,
8.18088367
],
[
10.31390529,
6.1667028,
2.05703988
],
[
2.32037263,
2.08063287,
5.94493024
],
[
4.30175434,
9.64126599,
0.30097961
],
[
0.49298865,
2.74178503,
3.35607047
],
[
9.12029754,
10.54418522,
10.85899527
],
[
2.94699425,
7.56183087,
6.99394732
],
[
2.93120289,
1.26722582,
11.07220654
],
[
2.93826007,
4.16864355,
8.55740068
],
[
3.61086539,
4.15140677,
0.75298644
],
[
7.15240367,
8.12201623,
0.40295101
],
[
7.52854227,
11.11678379,
2.31579776
],
[
3.41488602,
8.43039721,
3.70820277
],
[
8.55132328,
3.72404942,
4.90115557
],
[
0.86007495,
5.27890263,
8.65546214
],
[
7.64544659,
7.27829141,
5.09283764
],
[
5.78700287,
0.1997111,
6.6457944
],
[
10.7304836,
9.91660377,
5.45768284
],
[
3.85539404,
8.31464794,
1.74113177
],
[
0.24135128,
4.83568572,
3.10050536
],
[
10.07609496,
2.18053414,
4.23350127
],
[
3.4973076,
6.18346907,
8.22342693
],
[
9.78852534,
7.56027351,
6.56923961
],
[
8.13636023,
9.63788593,
7.26243332
],
[
1.25359512,
6.40230841,
5.98822193
],
[
8.29789924,
8.68122067,
10.01168283
],
[
9.50411769,
1.02207065,
7.37803406
],
[
1.75759236,
8.87286705,
8.02603975
],
[
3.54931307,
6.05521288,
11.05908647
],
[
2.9488651,
0.05183802,
6.36098251
],
[
9.66792046,
4.86854776,
0.49354051
],
[
1.81725412,
3.83019712,
4.80840824
],
[
2.72428677,
3.30472415,
10.44220963
],
[
4.86945163,
1.57352194,
10.56642343
],
[
8.66748767,
0.83137142,
1.02899516
],
[
5.61474123,
4.15644015,
0.57670067
],
[
8.51072871,
9.59550933,
1.2140167
],
[
11.00898164,
9.92132434,
10.86215315
],
[
2.79456907,
5.17574979,
2.20093379
],
[
2.17383384,
8.49467791,
11.0624109
],
[
6.6131781,
4.26943781,
5.34698327
],
[
10.23329712,
7.47199943,
3.57138836
],
[
8.55560959,
10.65497214,
4.07965276
],
[
1.17484568,
0.86748855,
10.27061032
],
[
3.28030591,
10.73192053,
10.13755902
],
[
9.73436306,
6.29549805,
8.85202872
],
[
9.59064975,
4.67315583,
6.32672966
],
[
8.42669901,
6.92479106,
1.48359102
],
[
6.13871904,
9.81296817,
1.18815836
],
[
6.27741416,
6.03108819,
2.63112704
],
[
5.30669006,
8.54740779,
4.51667955
],
[
2.43539409,
8.88842808,
5.41995543
],
[
9.87667525,
1.04771237,
10.13700874
],
[
6.83691521,
6.18946818,
10.84186782
],
[
4.41188822,
8.81872301,
7.29985551
],
[
0.46474283,
10.9210837,
8.26675034
],
[
4.9974384,
4.48978342,
9.2923822
],
[
2.01509278,
1.4553972,
3.77407029
],
[
1.45011367,
2.66969612,
7.80309197
],
[
0.35410988,
6.43251345,
0.54619982
],
[
3.42830644,
11.18402615,
1.30484106
],
[
5.84792934,
0.75756324,
2.70600699
],
[
4.36941362,
1.8489491,
5.00894186
],
[
6.56092666,
7.03571224,
8.19878719
],
[
7.55263762,
11.11213891,
9.59858122
],
[
3.74191272,
6.56768734,
4.8407702
],
[
0.44143727,
0.99772174,
5.97932279
],
[
1.72496065,
7.37791329,
3.10574267
],
[
8.5672472,
4.50096546,
3.03497218
],
[
10.74165556,
3.39612417,
10.00591892
],
[
3.22436206,
2.35239912,
1.52346991
],
[
7.811807,
3.31190165,
11.13691403
],
[
11.20328809,
2.48911916,
1.50744901
],
[
3.73884219,
10.46049768,
3.91899327
],
[
7.85973066,
1.8539247,
5.62554974
],
[
5.31288981,
8.27026907,
10.57052235
],
[
6.56341712,
2.22195554,
8.2181375
],
[
3.87037499,
3.08673747,
7.19964087
]
] |
[
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_4153"
] | 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_1012855539040835140752611
|
10128555390408351407526112884439292437841948642025756732044736804925776130410593597019586105476489197946105730679921780186506806319603534965892570883869789
| 2025-04-16T20:58:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.534835
|
[
[
-0.41138308,
-0.2349433,
0.80299071
],
[
0.73502228,
0.27885552,
-0.08860532
],
[
-0.28071027,
0.14337226,
0.0267445
],
[
0.66540449,
0.55732802,
-0.20777473
],
[
-0.324648,
-0.5226494,
-1.36074256
],
[
0.04899428,
0.9599212,
-1.09984126
],
[
1.22050107,
-0.22593842,
0.72462088
],
[
-0.38803859,
-0.69532327,
-1.12710516
],
[
0.96185498,
-1.51225241,
-0.26504358
],
[
0.87290109,
-0.72559999,
-0.64537545
],
[
-1.09185272,
-0.27473637,
-1.27318292
],
[
-0.33360344,
0.18835,
-0.99820958
],
[
0.7411024,
0.36457137,
-1.0124484
],
[
-0.43165176,
-0.16567973,
0.76101231
],
[
0.26686403,
-0.05970278,
0.7818209
],
[
0.71110625,
-0.75377764,
0.15367497
],
[
0.53303658,
-0.1629121,
-0.11526624
],
[
0.76520923,
1.12987425,
0.94347411
],
[
-0.42451541,
0.92022131,
-0.06804984
],
[
0.72654989,
0.24697128,
-0.36992316
],
[
-0.36277419,
-0.12498636,
-0.61755784
],
[
0.99854837,
0.91591141,
0.35883228
],
[
-0.49070715,
-0.31129186,
0.48291713
],
[
-0.30276627,
0.79985757,
-0.66594615
],
[
0.31590264,
0.39913981,
-0.15775859
],
[
0.47618621,
0.60840361,
0.39684303
],
[
-0.86721775,
-0.33529525,
0.93144203
],
[
-0.68653872,
-1.149813,
0.15465416
],
[
0.016444,
0.67071104,
-1.02832223
],
[
-0.27167117,
0.86260235,
0.48968093
],
[
-0.66201976,
-0.47936744,
-0.83392474
],
[
0.56400141,
0.16163457,
0.42825121
],
[
-0.30502213,
0.04719196,
-0.30871785
],
[
-0.28496591,
-0.12386101,
0.57192322
],
[
-0.28230112,
0.02809299,
0.11742386
],
[
0.12460087,
0.80638087,
-0.07766293
],
[
-0.8867673,
-0.34777567,
-0.05895318
],
[
-0.71835365,
0.26040507,
0.4204835
],
[
0.3793255,
-0.64024274,
0.06923592
],
[
0.51331299,
0.58633669,
-0.25971154
],
[
-0.26005682,
0.30753299,
-0.31639925
],
[
0.19399516,
-0.66796342,
-0.09009081
],
[
1.33369772,
0.19829651,
-0.52030697
],
[
0.24242451,
0.00722492,
0.99827777
],
[
0.15883137,
-0.41727282,
-0.07569328
],
[
-0.17992104,
0.0670714,
0.61246838
],
[
-0.24789618,
0.40343862,
-0.35165292
],
[
-0.68919338,
-0.1970682,
0.26320246
],
[
-0.25359659,
1.20208841,
0.30033127
],
[
0.33404655,
0.98539699,
0.31996886
],
[
0.13732256,
0.29081349,
-0.26541865
],
[
0.10483947,
-0.0636476,
0.07082372
],
[
0.09640269,
0.03877569,
0.08179812
],
[
0.02843546,
-0.53951939,
0.15189162
],
[
-0.31091351,
-0.62721461,
-0.0533599
],
[
0.27702581,
-0.34755934,
0.02424261
],
[
0.09182789,
0.14504331,
0.21835875
],
[
-0.15852578,
-0.16143974,
0.51965927
],
[
-0.13546903,
-0.16168023,
-0.49417582
],
[
0.24013605,
0.04452632,
0.89717505
],
[
0.63384548,
-0.55600144,
0.41764151
],
[
1.08862562,
-0.93342764,
-0.08680824
],
[
-0.11338288,
1.66626655,
-0.17910688
],
[
-0.33922134,
0.6430192,
1.37184993
],
[
0.0963868,
-0.13182749,
-0.21053909
],
[
-0.27030554,
-0.42053183,
-0.14147922
],
[
0.51286045,
-0.45440287,
-0.31937654
],
[
0.05408692,
-0.35447942,
0.10026745
],
[
1.42687783,
-0.05306747,
0.30303864
],
[
-0.64226932,
-0.05600748,
0.68092624
],
[
-0.14073162,
-0.02426326,
-0.24625617
],
[
0.86684679,
0.1631708,
0.53246425
],
[
-0.49820348,
-1.38771132,
0.82564808
],
[
0.06367169,
0.40298612,
1.26953063
],
[
0.20138544,
-0.3032681,
-0.28705707
],
[
0.30171266,
-0.02457335,
-0.10136953
],
[
0.21921156,
-0.74177123,
0.06928877
],
[
-0.16620214,
0.08078197,
0.87463314
],
[
-0.71711959,
-0.91511527,
-1.23763643
],
[
-0.01445936,
-0.648438,
-0.17559613
],
[
-0.77264626,
-0.22690156,
0.48586738
],
[
-0.82534737,
-0.35328842,
-0.50335054
],
[
-0.35710251,
0.19082518,
-0.38648211
],
[
-0.55416609,
-0.26694733,
-0.16484805
],
[
-0.57968193,
0.32775206,
0.02561869
],
[
0.10912853,
-0.40870367,
-0.08467825
],
[
-0.26309853,
0.19215473,
-0.29851705
],
[
0.40579689,
0.28709465,
-0.98828799
],
[
-0.27703465,
0.15273311,
-0.75890655
],
[
-1.06076705,
0.87212316,
-0.26776439
],
[
0.00014727,
-0.48402525,
-0.74518904
],
[
0.00700216,
0.03408284,
0.14393949
],
[
-0.61873005,
0.17848644,
0.64926704
],
[
0.09182286,
0.47205345,
-0.01302727
],
[
-0.55428466,
0.34741795,
0.20776142
],
[
-0.06783993,
0.23826537,
0.93412484
]
] |
[
[
0.019405313475661472,
-0.006032711203321536,
0.0013013328386722645
],
[
-0.006032711203321536,
0.02284620106472596,
0.006013751583261151
],
[
0.0013013328386722645,
0.006013751583261151,
0.023437655525924403
]
] | true
| null | null | null | null | null | 1.811718
| 0.884922
| null |
CO_5010278770799697436983830
|
5010278770799697436983830985709273033116295461807524149915463034886166075676958218255715092348446494259662280287641835759689690725315727099005207930336914
|
10998471725466258387443120242014101503205294300344117089253718742889352804530027680686720804525564493224827622892300244454632953850436673163630379240332531
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31298182,
1.5440668,
8.55566862
],
[
0.91588216,
10.32965507,
6.3958832
],
[
2.00447812,
5.67719176,
4.11632765
],
[
2.19044092,
6.95347386,
1.09561303
],
[
10.96037492,
5.23167574,
10.27859074
],
[
9.15005993,
8.57037132,
4.83950797
],
[
7.49629679,
0.35018623,
7.87321781
],
[
5.83938085,
2.70608211,
6.23629956
],
[
9.67791086,
2.46266228,
0.21487038
],
[
9.70175763,
0.89617135,
5.45405738
],
[
1.3979668,
9.96233686,
9.77721788
],
[
5.97667689,
6.46461653,
4.70278759
],
[
4.38669447,
10.62324917,
6.04744036
],
[
6.37544503,
2.5660169,
9.9276673
],
[
5.22046062,
6.37340707,
9.50309758
],
[
10.85239784,
6.00333283,
7.10402988
],
[
7.16188548,
4.97148784,
1.33823956
],
[
4.0020067,
0.98301644,
2.88634626
],
[
8.44106228,
7.88341361,
8.25776793
],
[
10.08248584,
5.93880356,
2.15822421
],
[
2.51698204,
2.16401916,
5.90264824
],
[
4.09298515,
9.37408968,
0.18900705
],
[
0.68009585,
2.82541887,
3.27453203
],
[
9.29356501,
10.50793927,
11.00030083
],
[
2.83975234,
7.58220945,
6.82881424
],
[
2.99045124,
1.19560425,
11.04058259
],
[
2.92976789,
4.18855909,
8.57157248
],
[
3.7555799,
4.22889388,
0.64482435
],
[
7.1682707,
8.10585983,
0.3997222
],
[
7.38452215,
10.89324529,
2.23142002
],
[
3.52659766,
8.60509957,
3.74339451
],
[
8.58209967,
3.85847794,
4.81203777
],
[
1.04225934,
5.32010934,
8.78439787
],
[
7.67297694,
7.32355568,
5.13570844
],
[
5.89260607,
0.47456057,
6.65177629
],
[
10.4669869,
10.12060876,
5.46502178
],
[
3.78909713,
8.21156998,
1.77484058
],
[
0.38022518,
4.90481094,
3.02279212
],
[
10.2915309,
2.58679156,
4.40877373
],
[
3.56250611,
6.1465217,
8.14789825
],
[
9.8925688,
7.70079858,
6.70919196
],
[
8.00197963,
9.77636012,
7.52856663
],
[
1.13634367,
6.41094606,
5.99424472
],
[
8.28518227,
8.76437062,
10.05138906
],
[
9.36327064,
1.22951382,
7.37561475
],
[
1.68149743,
8.8273917,
7.88455008
],
[
3.50951417,
6.01811087,
11.11401655
],
[
2.82347065,
0.23786461,
6.67750695
],
[
9.78724408,
4.53116959,
0.52209552
],
[
1.87971745,
3.74782459,
4.80050248
],
[
2.65248313,
3.30863341,
10.43162885
],
[
4.72216339,
1.61216783,
10.27744861
],
[
8.73172101,
0.63661552,
1.10058104
],
[
5.59878719,
3.85995622,
0.96891353
],
[
8.53097292,
9.4570212,
1.21651146
],
[
11.10884654,
9.87440255,
10.92224475
],
[
2.86481184,
5.21431739,
2.19757118
],
[
2.24103315,
8.47809915,
10.98964629
],
[
6.67605801,
4.44670053,
5.55105182
],
[
9.9409742,
7.52979464,
3.37637144
],
[
8.20654488,
10.40265239,
4.01310037
],
[
1.23660918,
0.91328486,
10.026162
],
[
3.28787065,
10.53910029,
10.0816376
],
[
9.81322637,
6.16867245,
8.83841366
],
[
9.70938899,
4.76270993,
6.15729735
],
[
8.40105877,
6.76171112,
1.29027976
],
[
5.99977852,
9.65189129,
1.23079701
],
[
6.21126929,
5.82268529,
2.89333659
],
[
5.33814225,
8.21372679,
4.05346054
],
[
2.29637597,
9.1087542,
5.33580961
],
[
9.95921999,
0.93402871,
10.11857703
],
[
6.43349844,
6.10625093,
11.14517871
],
[
4.4870922,
8.87275761,
6.78945334
],
[
0.17836951,
10.78569069,
8.16482086
],
[
5.01698992,
4.30287358,
9.52079219
],
[
1.98369973,
1.38062704,
3.92082186
],
[
1.53542575,
2.89352862,
7.69502946
],
[
0.3252534,
6.38065198,
0.46269615
],
[
3.60391607,
11.2007761,
1.27799864
],
[
5.97120993,
0.97080522,
2.57910616
],
[
4.52818131,
1.9639539,
4.82149149
],
[
6.85706345,
6.83054845,
8.41350813
],
[
7.28010289,
0.50845326,
9.78660782
],
[
3.72974943,
6.56447938,
5.0661229
],
[
0.42778335,
1.02624763,
6.13999339
],
[
1.76090093,
7.45351629,
3.10588486
],
[
8.71772539,
4.60026478,
2.97731428
],
[
10.78204507,
3.22816742,
9.93417295
],
[
3.1752293,
2.38207564,
1.57510422
],
[
7.7941329,
3.0239764,
11.27536386
],
[
11.07638692,
2.38022507,
1.67270751
],
[
4.03976866,
10.56764362,
4.03721498
],
[
7.93980827,
1.98781949,
5.17021338
],
[
5.31356675,
8.20136591,
10.43450191
],
[
6.89878441,
2.46930366,
7.97382389
],
[
4.01257298,
3.29979568,
6.9367162
]
] |
[
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_3947"
] | 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_1013062565889029433215174
|
10130625658890294332151748329559179806084516656331391070534118141871690132691314264994997398654109490905670787567536429541385227535196014299094632710612558
| 2025-04-16T17:33:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.567152
|
[
[
-0.34201659,
0.60336634,
-0.04779834
],
[
-0.10264342,
0.12480789,
0.72825481
],
[
-0.03445908,
0.57854096,
-0.09519851
],
[
-0.17874837,
0.23790156,
1.11466461
],
[
-0.49835241,
0.05347999,
0.43618752
],
[
0.54332053,
-0.88030107,
-1.05069955
],
[
0.83622328,
-0.40178924,
-0.46198645
],
[
-0.52805063,
0.43598933,
0.25040338
],
[
-0.02036851,
0.11425081,
-0.22875835
],
[
-0.22411836,
-0.2376383,
1.42963255
],
[
-1.35443218,
0.66153529,
-0.40382757
],
[
0.58670842,
0.69150448,
-0.09629133
],
[
-0.960734,
0.58344394,
0.19244586
],
[
-0.08547552,
-0.40057285,
-0.27040684
],
[
-0.89472786,
1.26030456,
-0.34218765
],
[
-0.86331443,
0.21869034,
-0.22366916
],
[
0.40068927,
0.2597386,
0.85221862
],
[
-0.30232181,
-1.27315969,
-0.48825669
],
[
0.08037541,
-0.5375867,
0.07958199
],
[
-0.25519984,
1.19781162,
-0.13227594
],
[
0.42807329,
0.18239379,
0.17586454
],
[
-0.05988985,
0.28136551,
-0.06870722
],
[
0.1473725,
-0.96669527,
-0.34031585
],
[
0.47932322,
0.10942489,
-0.95826771
],
[
0.28084554,
-0.78905032,
-0.53574737
],
[
-0.28867157,
-0.39730149,
0.10082448
],
[
0.50334664,
-0.46607735,
-0.67870745
],
[
0.59669606,
-0.56725732,
-0.6276781
],
[
1.02647363,
-0.5623695,
0.30812807
],
[
-0.33241163,
0.38360281,
0.50497984
],
[
0.3924753,
1.647112,
0.99623375
],
[
-0.2330563,
0.45866856,
0.39426196
],
[
2.03751289,
-0.79593,
0.3149409
],
[
0.07756717,
0.0698478,
-0.12951055
],
[
-0.33762603,
-0.57495579,
-0.49652987
],
[
0.3120922,
0.16929037,
0.63718949
],
[
-0.21946563,
-0.62902188,
-0.64865765
],
[
-0.04001948,
0.78178557,
0.58743981
],
[
0.42967181,
0.53486292,
-0.3968396
],
[
-0.33308199,
0.14232547,
-0.26313232
],
[
0.46995687,
-0.07278179,
-0.53136699
],
[
-0.19089091,
0.69342365,
-0.15484636
],
[
-0.67573702,
0.30069631,
-0.18014959
],
[
-0.22080305,
0.03894958,
0.50242786
],
[
-0.38942887,
0.06982904,
-0.59215152
],
[
0.06987325,
-1.20664159,
0.2120808
],
[
1.04288026,
0.06250225,
-0.36028379
],
[
0.61593511,
-0.31099557,
0.03587142
],
[
-0.11807763,
-0.28687197,
0.29014387
],
[
-0.56947738,
-0.50355908,
0.01481868
],
[
0.19044734,
0.41536105,
-0.73362508
],
[
0.74318762,
0.4978959,
0.14458881
],
[
0.32477312,
1.19199068,
-1.03394834
],
[
-0.52280441,
0.39081549,
-0.572006
],
[
0.33892189,
-0.75378919,
-0.06782798
],
[
-0.22758704,
-0.21780752,
0.43656567
],
[
-0.02465022,
-0.38062598,
0.0659788
],
[
0.09878552,
0.39730441,
-1.08204134
],
[
-0.50080604,
0.17885831,
-0.19235829
],
[
-0.85082202,
-0.47733802,
1.01877495
],
[
-0.86511387,
-0.19220775,
0.1691326
],
[
-0.50777478,
0.16073639,
-0.10089703
],
[
0.37391752,
0.08065315,
0.24027147
],
[
0.26382195,
0.3646666,
0.57324876
],
[
1.22125155,
0.59658824,
0.54390493
],
[
-0.85754986,
-0.04155643,
-0.54037565
],
[
-0.04131466,
-0.19349051,
0.00859933
],
[
-0.29105434,
-0.39947188,
-0.02429002
],
[
0.27385915,
-0.08575115,
-0.40748779
],
[
0.34224038,
-0.68908471,
-0.62531549
],
[
-0.27205882,
0.11217435,
0.85951084
],
[
0.11772205,
-0.76877437,
0.4931175
],
[
-0.4074043,
0.32597705,
-0.26628217
],
[
0.00303177,
-1.35994933,
-0.46333891
],
[
0.16255263,
-0.53347522,
0.31732708
],
[
-0.2371935,
-0.0836657,
-0.62259925
],
[
-0.49000321,
0.82566082,
1.26260376
],
[
0.28876766,
-0.53534286,
-0.19786131
],
[
-0.03170779,
1.06029466,
0.57559736
],
[
0.54395216,
0.03836556,
-0.14016146
],
[
0.14206648,
-0.119742,
-0.46888349
],
[
-0.03530658,
0.13253531,
-0.4720608
],
[
-0.040951,
0.54921268,
-0.25400473
],
[
0.01950148,
0.02664197,
0.42660779
],
[
-0.58736809,
0.09290689,
-1.00935114
],
[
-0.10342892,
-0.14430323,
0.46730591
],
[
-0.35244318,
-0.0728859,
-0.60111939
],
[
-0.04834305,
0.29568052,
1.39789166
],
[
-0.28371326,
-0.05528935,
0.30624161
],
[
0.16964154,
0.18653115,
0.03134885
],
[
0.06212963,
0.24983714,
-0.16574891
],
[
-0.25245727,
-0.17689802,
0.36923031
],
[
0.02251167,
-1.86541307,
0.00972976
],
[
0.34500962,
-0.53939365,
-0.08388641
],
[
0.33383889,
0.2066996,
0.63755065
],
[
0.68129252,
0.12506377,
0.33968639
]
] |
[
[
0.054800431550523845,
-0.0012432412657509676,
0.0006103127940487297
],
[
-0.0012432412657509676,
0.03427304109117606,
0.009875699204810167
],
[
0.0006103127940487297,
0.009875699204810167,
0.03568984090620928
]
] | true
| null | null | null | null | null | 2.210012
| 0.856106
| null |
CO_1109492829389292883180218
|
11094928293892928831802183256168354992913439367006506693963158578725054400571794183937802330593322035403565571510071789253437113916145831011945440234869064
|
1592578786829807044872565303906648249023625924628346161895994085718569669580865245430013756074488255633149572883527370206800040583178746766757023086626707
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04840619,
1.47316432,
8.34812314
],
[
1.18624253,
10.42203714,
6.30552447
],
[
2.11367914,
5.65005703,
4.06335293
],
[
2.14093135,
7.16511894,
0.78964275
],
[
11.12240155,
5.02304783,
10.12344126
],
[
9.19401847,
8.57156817,
4.7624864
],
[
7.62099674,
0.37449616,
8.41622417
],
[
6.02191352,
2.59828369,
6.37054069
],
[
9.67973503,
2.29949046,
11.29768557
],
[
9.76571488,
0.66456371,
5.32972201
],
[
1.45505052,
9.7843819,
9.6975998
],
[
5.87856966,
6.31261032,
4.45406961
],
[
4.7180894,
10.56251292,
5.96615502
],
[
5.76756781,
2.43162044,
10.41920022
],
[
5.15057156,
6.342238,
9.70840536
],
[
10.82364707,
6.07704957,
6.91996399
],
[
7.24053591,
4.77533207,
1.1654042
],
[
4.1236445,
1.26475858,
3.12577162
],
[
8.35291645,
7.87074502,
8.44210483
],
[
10.20554641,
5.85920451,
2.07765332
],
[
2.5592501,
2.18478363,
5.9558389
],
[
4.65527281,
10.1858305,
0.08849093
],
[
0.77420986,
2.69253412,
3.11898601
],
[
9.40435125,
10.29140684,
0.03213208
],
[
3.0095975,
7.68052934,
6.73218314
],
[
2.2735118,
1.23888234,
0.21918535
],
[
2.7285136,
4.31090306,
8.58549672
],
[
3.45565292,
4.23852162,
0.61590443
],
[
7.10677175,
8.10712478,
0.52343875
],
[
7.48171837,
10.98896731,
2.45009962
],
[
3.35265302,
8.75853273,
3.2698442
],
[
8.61440657,
3.79848582,
4.65339641
],
[
0.65490584,
5.19579675,
8.26850936
],
[
7.47651165,
7.54562123,
4.82530751
],
[
6.16327074,
0.42866705,
6.79654258
],
[
10.73367196,
10.11960496,
5.25361802
],
[
3.35998698,
8.86373917,
1.28730632
],
[
0.33157189,
4.61267937,
2.91542955
],
[
10.26518516,
2.21190634,
4.19055524
],
[
3.51131126,
6.27750321,
8.2167076
],
[
9.5783718,
7.80035305,
6.68272126
],
[
7.80790907,
9.76019127,
8.08982342
],
[
1.30108475,
6.49706776,
5.94025759
],
[
8.44347751,
8.64862736,
10.38773341
],
[
9.34746195,
0.87240614,
7.36460503
],
[
1.9671119,
9.08505334,
7.74498497
],
[
3.53294515,
6.16338393,
11.16472434
],
[
3.00462632,
0.18368465,
6.53559356
],
[
9.88212636,
4.31445193,
0.28098341
],
[
2.05150131,
3.7755761,
4.71190935
],
[
1.72830128,
4.19104332,
10.56467471
],
[
3.66049392,
2.24022467,
10.64370332
],
[
8.90133753,
0.48662745,
1.36699136
],
[
5.43271319,
3.65004592,
0.88168448
],
[
8.4686469,
9.35450496,
1.57350913
],
[
11.274985,
10.09065762,
11.03043369
],
[
2.90993393,
5.35120806,
2.16385556
],
[
1.63037906,
8.01079516,
10.47109217
],
[
6.72274845,
4.42467056,
5.40469237
],
[
10.21435264,
7.49996654,
3.39340655
],
[
8.55108049,
10.64327053,
4.1923452
],
[
0.98206566,
1.12701311,
10.08399505
],
[
2.99008246,
10.77890497,
10.35096482
],
[
9.80988993,
6.27096062,
8.78670173
],
[
9.68950167,
4.81738725,
5.87978056
],
[
8.47290466,
6.58127363,
1.30027356
],
[
6.11860523,
9.78142681,
1.44686027
],
[
6.29185537,
5.56028654,
2.73466452
],
[
5.01063687,
7.93024477,
3.61767456
],
[
2.43024798,
9.18795818,
5.22063826
],
[
9.05910097,
0.51551237,
9.97344378
],
[
6.47667763,
6.18254526,
11.20884014
],
[
4.73590523,
8.73199768,
6.71724002
],
[
0.3705366,
10.84219252,
8.22490849
],
[
4.62714176,
4.37318795,
9.64349757
],
[
2.13050397,
1.32345008,
4.05693984
],
[
1.64208566,
2.64324366,
7.72263176
],
[
0.14941401,
6.35345607,
0.5398615
],
[
3.57578559,
0.09963785,
1.42062228
],
[
6.0575871,
1.07569511,
2.69566051
],
[
4.57592166,
1.9594631,
5.07727016
],
[
6.74150124,
6.80702536,
8.57418881
],
[
5.92418005,
0.37172552,
10.48357858
],
[
3.79401257,
6.22567165,
5.03389916
],
[
0.46895324,
1.06066624,
6.24641979
],
[
1.8497177,
7.47481301,
2.90086156
],
[
8.77583851,
4.40050973,
2.76379087
],
[
10.40498514,
3.00114101,
9.41566075
],
[
2.74174221,
2.62054037,
1.82613014
],
[
7.65930127,
2.89040439,
11.27514532
],
[
0.07838939,
1.96536965,
1.33109594
],
[
4.38185313,
10.67977842,
3.97794477
],
[
7.88262134,
2.21254035,
5.52355296
],
[
5.36932197,
8.47351261,
10.59821811
],
[
6.46180453,
2.30489522,
8.4198801
],
[
3.8860032,
3.40205406,
7.07170769
]
] |
[
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_828"
] | 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_1013131240885849964427557
|
10131312408858499644275579420356242651380405365157560887551264143756288129032054263367329654823456064063594061626563623411287362421780239214651348470222810
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.478318
|
[
[
0.62444176,
-0.31282727,
-0.47272323
],
[
-0.93260756,
0.2634637,
0.91414143
],
[
-0.52050563,
-0.48998948,
0.90602578
],
[
0.53219764,
0.97275807,
-0.89296571
],
[
0.61322439,
0.55212066,
-0.47782913
],
[
-0.07516854,
1.52334341,
0.29044402
],
[
-0.23337045,
0.44230568,
-0.99858584
],
[
0.2643185,
0.01219665,
-0.1425111
],
[
0.07987667,
-0.0678401,
0.02907886
],
[
0.06908837,
-0.74107212,
-0.88543264
],
[
-1.55351619,
-0.93370458,
0.07596877
],
[
-0.58377985,
-0.40576898,
-0.15010786
],
[
-0.17250169,
0.41975567,
0.63024632
],
[
0.35107551,
-0.29268242,
-0.13805271
],
[
1.61398523,
0.67960798,
0.61262942
],
[
0.94914998,
-0.27891557,
-0.86791065
],
[
-0.4395108,
-0.51303237,
0.25565985
],
[
-0.42879323,
0.43399539,
-2.20650207
],
[
-0.77106216,
-0.26893185,
0.14986968
],
[
-0.36719175,
-1.22273885,
-0.16065528
],
[
-1.34602629,
-0.72654558,
-2.08082202
],
[
-0.06416866,
0.33199704,
-0.54187454
],
[
0.47359109,
0.00074987,
0.24993316
],
[
0.53054543,
0.58033759,
-0.29515056
],
[
-0.85184013,
0.68050316,
-0.36580598
],
[
-0.57378253,
-1.19782433,
0.26692682
],
[
-0.28639579,
0.35247769,
-0.194583
],
[
1.13295942,
0.3145786,
0.68815741
],
[
-0.37479539,
1.16111939,
0.16795208
],
[
-0.14999595,
-0.04109473,
0.46096897
],
[
0.41953789,
0.10516382,
0.45567431
],
[
1.09617746,
0.19911572,
-0.90543013
],
[
1.16258495,
-0.9269447,
1.09011338
],
[
-0.92533097,
-0.17654375,
-0.07549783
],
[
-0.18831919,
-0.34349727,
0.02217712
],
[
0.73092218,
0.67234571,
0.16016333
],
[
-0.47280632,
-0.70593337,
0.32562311
],
[
-0.62407701,
-0.4746023,
-1.00528884
],
[
0.94335067,
0.14358724,
-0.20967255
],
[
-1.00499645,
0.12151914,
-0.2162208
],
[
-0.09062591,
-0.17603632,
0.64594281
],
[
0.25703084,
-0.49179474,
-0.24367196
],
[
0.94326436,
0.10173526,
0.00216166
],
[
-0.25183447,
-0.84033472,
-1.21127502
],
[
-0.85994183,
0.51740254,
0.8273537
],
[
0.33656426,
-0.16283909,
-0.5179391
],
[
0.78138225,
-0.18018231,
-0.37691598
],
[
0.51981549,
-0.37254617,
-0.08067609
],
[
-0.50389166,
-0.30223875,
0.1171411
],
[
0.85126371,
-0.94838854,
0.06358577
],
[
-1.43475751,
-0.10482688,
-0.00405069
],
[
-0.45519707,
-0.19802152,
-0.18936405
],
[
0.7347098,
1.43531081,
-0.35530151
],
[
-0.06130697,
0.26317658,
0.18139954
],
[
-0.37702417,
-0.68303997,
0.5396096
],
[
0.0393571,
0.26515475,
-0.43017451
],
[
-0.34643939,
0.07840501,
0.24683133
],
[
0.08348917,
0.22144431,
0.40801662
],
[
-0.07832044,
0.56037153,
0.58846278
],
[
0.57671212,
0.829699,
-0.28664356
],
[
0.51771331,
0.00718594,
0.05277094
],
[
0.27912522,
0.44173372,
0.45695749
],
[
1.55456425,
0.72491315,
0.2669272
],
[
-0.93292194,
0.10649738,
0.01559985
],
[
-1.33450526,
-0.43570548,
-0.1405947
],
[
0.8704356,
-0.72832412,
0.64212986
],
[
-0.19415101,
-0.22207826,
-0.32432599
],
[
-0.1813438,
0.00411569,
-0.11301634
],
[
-0.4359923,
0.16361423,
-0.0129287
],
[
0.65923784,
-0.28331858,
-0.79732678
],
[
0.95284757,
0.35101039,
0.83163324
],
[
-0.15325553,
0.19371273,
-0.14256441
],
[
0.07492183,
0.025288,
0.08207638
],
[
0.03523488,
-0.60803884,
0.15055931
],
[
0.28939482,
-0.03528023,
0.44354481
],
[
0.0162247,
0.4672528,
-0.11295764
],
[
-0.23746429,
-0.02178876,
0.37679723
],
[
-0.20850532,
0.03336131,
0.15610741
],
[
-0.32341403,
0.59134047,
0.64004461
],
[
0.49179967,
-0.01065356,
-0.48809812
],
[
0.12646926,
0.48671993,
1.41240832
],
[
1.03551359,
0.42616117,
0.70560642
],
[
0.34303873,
0.48268532,
-0.1099972
],
[
-0.01691355,
0.18066786,
-0.64510734
],
[
-1.04717991,
-0.4300338,
-0.18194859
],
[
-0.49513535,
-0.09327826,
0.12627732
],
[
0.21044349,
-0.43531093,
0.38027836
],
[
-0.77787849,
0.0400411,
0.76101522
],
[
0.00197001,
0.01483523,
-0.55940339
],
[
0.86997549,
-0.06167504,
0.17938094
],
[
-0.40751375,
-0.03406317,
0.70680261
],
[
-0.22060271,
-0.29952901,
0.55566161
],
[
-0.28635361,
-0.39273726,
0.96138088
],
[
-0.46476063,
-0.90941207,
-0.40737303
],
[
-0.35830438,
0.1470163,
-0.3555719
],
[
0.33688844,
0.43617746,
0.13797614
]
] |
[
[
0.05008337610115251,
-0.0018767773608496284,
0.00012083737054116425
],
[
-0.0018767773608496284,
0.03678505346718389,
0.0024297689776899786
],
[
0.00012083737054116425,
0.0024297689776899786,
0.03239406548329531
]
] | true
| null | null | null | null | null | 2.582533
| 0.922429
| null |
CO_1269590322939837098937173
|
12695903229398370989371731673697749795800525593740109281926017408781849117662531237862143705702878787042574942768776897140659293533465312005704567423704995
|
2785674286564099809274874033900711600886496311929932571487183113359103842291982938298260856136703578503270760462716169450177776698898901477146962852495979
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04008803,
1.5053271,
8.30284651
],
[
1.18665855,
10.33648815,
6.23876827
],
[
2.11133211,
5.68489721,
3.97112597
],
[
2.1353963,
7.21273035,
0.77048324
],
[
11.18852115,
5.05841631,
10.13006452
],
[
9.14464429,
8.41499026,
4.76322066
],
[
7.73270656,
0.38114967,
8.40549055
],
[
5.91421741,
2.50349285,
6.39305579
],
[
9.70505737,
2.35998902,
11.31838591
],
[
9.80906638,
0.74518514,
5.36349507
],
[
1.35128826,
9.87984039,
9.63845751
],
[
5.88606031,
6.35306871,
4.48015511
],
[
4.6121232,
10.56369992,
5.94373474
],
[
5.79582972,
2.48047313,
10.39551352
],
[
5.02013353,
6.46518255,
9.6726425
],
[
10.82192577,
6.14924136,
7.01294754
],
[
7.23680169,
4.79761412,
1.20349472
],
[
4.06991059,
1.12796298,
3.18678941
],
[
8.27740453,
7.90482669,
8.43728467
],
[
10.21356308,
5.88965415,
2.08834422
],
[
2.58798253,
2.23885119,
6.05654127
],
[
4.68905232,
10.20273713,
0.11266548
],
[
0.80149834,
2.70805628,
3.1246236
],
[
9.39588785,
10.23203932,
0.03339702
],
[
2.96448957,
7.50464859,
6.68231804
],
[
2.27592397,
1.29410416,
0.15686749
],
[
2.86363141,
4.28233571,
8.58311389
],
[
3.46480629,
4.20050225,
0.56787041
],
[
7.180751,
8.00599811,
0.53642241
],
[
7.45941864,
10.97189334,
2.4835585
],
[
3.43133936,
8.83093208,
3.23520308
],
[
8.59959363,
3.85056244,
4.77117695
],
[
0.85076364,
5.30457132,
8.20995836
],
[
7.52284362,
7.3502762,
4.94896922
],
[
6.08401034,
0.43726346,
6.68536886
],
[
10.61182479,
10.08783645,
5.30038527
],
[
3.39824449,
8.92482086,
1.24244979
],
[
0.38906268,
4.82332223,
3.12949519
],
[
10.32487547,
2.19838113,
4.0345897
],
[
3.64435747,
6.23710532,
8.15600805
],
[
9.51526552,
7.79367756,
6.69959108
],
[
7.70695415,
9.78064111,
8.11310112
],
[
1.06688423,
6.64413247,
5.80706965
],
[
8.42804406,
8.67994643,
10.43682741
],
[
9.45389583,
0.88760258,
7.31538493
],
[
1.77852745,
8.89916124,
7.71791595
],
[
3.6042103,
6.22710687,
11.24019603
],
[
2.95243085,
0.18490054,
6.56596616
],
[
10.01501123,
4.32739141,
0.35370644
],
[
1.85754574,
3.79446133,
4.84247756
],
[
1.99498407,
4.31389678,
10.41350213
],
[
3.70459941,
2.34258059,
10.66778416
],
[
8.81158392,
0.47535534,
1.26755959
],
[
5.41584473,
3.68892702,
0.76945576
],
[
8.61146134,
9.28578942,
1.57287343
],
[
11.2581562,
9.85773259,
11.16298061
],
[
3.00778432,
5.2599168,
2.21331053
],
[
1.76643077,
8.04478676,
10.34859593
],
[
6.68510874,
4.19243867,
5.37061093
],
[
9.95198584,
7.04660401,
3.65286947
],
[
8.22326797,
10.35155181,
4.24800978
],
[
0.89166683,
0.87711267,
9.99697628
],
[
2.88147183,
10.71378713,
10.43633004
],
[
10.03068974,
6.37166198,
8.99685075
],
[
9.98763609,
4.71249169,
5.98208006
],
[
8.43078581,
6.56190463,
1.16778522
],
[
6.16700315,
9.74336031,
1.50495323
],
[
6.27287543,
5.44727019,
2.82645927
],
[
5.07364481,
7.862526,
3.51628641
],
[
2.37294221,
9.1274722,
5.15300775
],
[
8.88688805,
0.48471581,
9.97579353
],
[
6.45855623,
6.10009105,
11.16085892
],
[
4.5688536,
8.74970123,
6.62816335
],
[
0.29571953,
10.8202985,
8.05774074
],
[
4.71240015,
4.39562318,
9.55972415
],
[
2.04353267,
1.26371876,
4.009831
],
[
1.71569795,
2.71183763,
7.85359605
],
[
0.29889407,
6.26018474,
0.54370437
],
[
3.62615382,
0.21793015,
1.33988597
],
[
6.03464318,
1.00102771,
2.85854127
],
[
4.51511981,
1.93700124,
4.96068851
],
[
6.57222528,
6.90837205,
8.33404459
],
[
5.7548436,
0.43815011,
10.52444812
],
[
3.78836003,
6.17019038,
5.24982545
],
[
0.54405649,
1.19454924,
6.19414082
],
[
1.9509486,
7.49822032,
2.89802068
],
[
8.75761255,
4.47769479,
2.78690339
],
[
10.60663801,
3.040576,
9.52407719
],
[
2.68898955,
2.63298962,
1.86439026
],
[
7.65846617,
3.00577649,
11.26732928
],
[
0.23838962,
2.07672848,
1.07566305
],
[
4.31236061,
10.60141339,
3.94330456
],
[
8.08445627,
2.00886232,
5.22014067
],
[
5.531963,
8.5324282,
10.60723462
],
[
6.68933987,
2.25253513,
8.46596543
],
[
4.10290791,
3.14475134,
7.159607
]
] |
[
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_770"
] | 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_4442927488391652679164835
|
4442927488391652679164835626328099695455890401960321911146518507220170981178505820179073217264935048882424366215785917838587967330157500874977445204499125
| 2025-04-16T17:56:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.787881
|
[
[
0.05252026,
-1.17821283,
-1.12006315
],
[
-0.47128071,
0.87808189,
1.2451517
],
[
-0.47480085,
0.64558926,
-0.83115854
],
[
0.64586809,
0.15089608,
-0.26442387
],
[
0.8095566,
0.18487663,
-1.13388757
],
[
0.35092783,
-0.41065957,
0.377167
],
[
0.3540781,
-0.31245249,
0.1347142
],
[
-0.50830265,
-0.95611735,
-0.07897576
],
[
-0.56543333,
-0.42990805,
0.18316698
],
[
0.49578861,
-0.94367708,
-0.04697805
],
[
-1.1264611,
0.0884512,
-0.01954658
],
[
0.30715014,
0.14824514,
0.48202259
],
[
0.37842866,
-0.09415074,
0.34916887
],
[
0.01521871,
0.3917482,
0.27740269
],
[
0.40212092,
0.32042261,
0.4497161
],
[
-0.25354424,
-0.5619311,
0.89700611
],
[
-0.24985262,
0.57611095,
-1.42455337
],
[
-0.18635142,
0.27043522,
0.60142345
],
[
-0.33795083,
0.43827858,
0.60319569
],
[
0.99683292,
0.58961504,
-0.53190849
],
[
0.17106991,
-0.73991864,
0.28515361
],
[
0.70102558,
-0.82360909,
-0.63515118
],
[
-0.66603303,
-0.07831602,
-0.70506616
],
[
-1.141255,
1.33749449,
0.00331228
],
[
0.03338505,
1.16876572,
-0.14251457
],
[
-1.01795916,
1.08774927,
-1.05231135
],
[
-0.4080308,
0.15617479,
-0.81223487
],
[
0.75437451,
0.23018642,
1.45990809
],
[
0.18905495,
0.8849551,
-0.56562931
],
[
0.59407946,
-0.17013778,
-0.35211558
],
[
-0.8928909,
0.48098234,
0.33070835
],
[
-0.22233685,
0.01626553,
0.35456388
],
[
-0.08590664,
0.5050572,
0.6302455
],
[
-0.97303491,
-0.50338499,
-0.87504125
],
[
-0.02451218,
-0.03649801,
-0.24800285
],
[
-0.37725828,
0.23995153,
0.25129136
],
[
0.03026779,
-0.09215321,
0.18933355
],
[
-0.58042261,
-0.78291331,
0.16977427
],
[
-0.10066614,
0.71866791,
-0.35119883
],
[
0.08850571,
-0.56312428,
0.61157927
],
[
0.26173283,
-0.22214838,
1.12788289
],
[
-0.11211336,
-0.23393261,
0.25598289
],
[
0.79720963,
0.12561275,
-0.73541936
],
[
-0.19034861,
-0.53077425,
-0.34015542
],
[
0.22255413,
-0.3595871,
0.86156827
],
[
0.04344935,
-0.53904709,
-0.56909669
],
[
0.64467893,
-0.85730705,
-1.24684857
],
[
-0.17490763,
0.433421,
-0.47395888
],
[
-0.11821766,
0.16147519,
-0.66123302
],
[
0.47650624,
-1.26438528,
0.92091449
],
[
-0.16241592,
-0.11802936,
-0.18438096
],
[
-0.04476044,
0.20566245,
0.33542466
],
[
0.84842694,
0.81425599,
-1.29923762
],
[
-0.66047702,
-0.40198353,
-0.40413234
],
[
-0.29372529,
-1.07073474,
0.06205853
],
[
0.28241166,
0.1693894,
-0.43742063
],
[
0.07919582,
-0.1481238,
0.6630648
],
[
0.30779523,
-0.48963649,
0.32042362
],
[
0.38150761,
0.55205913,
-0.02985333
],
[
-0.73857469,
-0.04351625,
0.34878749
],
[
0.20961437,
-0.30630707,
0.12643496
],
[
0.16978949,
0.29548363,
0.16013496
],
[
0.4131082,
0.89589902,
0.04922139
],
[
-0.30825904,
0.73590434,
-0.44217947
],
[
-0.24602517,
-0.29747036,
-0.72334346
],
[
-0.32910555,
0.06507853,
0.13959963
],
[
0.1302461,
-1.00596059,
0.7305939
],
[
0.19733878,
-0.21028441,
0.39113551
],
[
0.62321512,
0.20771164,
0.03387952
],
[
0.4147167,
-0.2185263,
-0.8870852
],
[
0.66606397,
-0.11269616,
1.08151514
],
[
-0.59762169,
0.35454753,
-0.37954512
],
[
-0.26422043,
-0.58079976,
0.1854473
],
[
0.3364587,
-0.18814961,
0.52674863
],
[
-0.32225332,
1.20056992,
-0.19265643
],
[
-0.7779614,
0.28854406,
-0.43858524
],
[
-0.5629436,
-1.07326566,
-0.24157588
],
[
-0.15184614,
0.07057574,
0.77937362
],
[
0.76971058,
-0.74816562,
0.80659496
],
[
-1.04425986,
0.78924352,
-0.02473862
],
[
0.81568024,
0.14413363,
0.31569065
],
[
0.30925071,
-0.27625955,
-0.12181876
],
[
-0.03756527,
0.71523881,
-0.35808789
],
[
0.43287583,
0.36832318,
0.2542457
],
[
0.82301243,
0.63450316,
0.4225519
],
[
0.24850786,
0.44615787,
-0.09685957
],
[
-0.51142624,
-1.2239556,
1.68300494
],
[
-0.68855746,
-0.19429229,
0.63129706
],
[
0.35332543,
0.2518172,
0.00661194
],
[
0.4106478,
0.4682668,
0.69481479
],
[
-0.51326042,
-0.334569,
-0.25551055
],
[
-0.454227,
0.00608886,
-0.4087839
],
[
0.25070422,
0.39850275,
-0.61586884
],
[
0.45137108,
-0.89487993,
0.09369306
],
[
-0.18616538,
-0.1373605,
-0.54843229
],
[
0.34583172,
0.48095123,
-0.5550943
]
] |
[
[
0.04187351348099262,
0.0028976173785895754,
0.003643722479912996
],
[
0.0028976173785895754,
0.043134309509205396,
0.005986368528590129
],
[
0.003643722479912996,
0.005986368528590129,
0.03842270868942142
]
] | true
| null | null | null | null | null | 2.142926
| 0.907489
| null |
CO_6080618412029154668247206
|
6080618412029154668247206083185317928736477616765946097226923037808471528245952389930040298234039883327077148684350532276060553094776864843889180424984378
|
9990656455727092382522661409243053447405129804602432985897891139074927434557156963187054043829650489688024072991448368759602524212331496319764232184096806
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0024192,
1.5107944,
8.34663523
],
[
1.10920011,
10.25909315,
6.24034104
],
[
2.0610289,
5.62522628,
3.97636793
],
[
2.02850436,
7.22660679,
0.81860709
],
[
11.08022107,
5.06563052,
10.19124715
],
[
9.26565726,
8.64201929,
4.60020315
],
[
7.85553521,
0.44576357,
8.14909623
],
[
5.71006842,
2.63411929,
6.73352161
],
[
9.79059718,
2.29891152,
0.02182015
],
[
9.82426724,
0.79397245,
5.10010215
],
[
1.35404655,
9.833135,
9.58479112
],
[
5.86160547,
6.54994663,
4.46428785
],
[
4.58369985,
10.73827822,
5.98701
],
[
5.83891906,
2.33714422,
10.55717919
],
[
5.07563825,
6.51691883,
9.83776822
],
[
10.82750217,
6.07813755,
6.89696341
],
[
7.25201478,
4.65272922,
1.38972977
],
[
4.18925994,
1.13920439,
3.07788149
],
[
8.39110032,
7.88903047,
8.31101569
],
[
10.21014621,
5.85290075,
2.12473281
],
[
2.44161152,
2.13729207,
5.98357319
],
[
4.57715239,
10.16788131,
0.2161863
],
[
1.11172932,
2.66927398,
3.0534969
],
[
9.48501312,
10.19974352,
11.25869889
],
[
2.95384149,
7.51636176,
6.6669341
],
[
2.25042625,
1.10776647,
0.22681943
],
[
2.72004816,
4.31431167,
8.70106585
],
[
3.48757971,
4.19688144,
0.45222946
],
[
7.21320098,
8.0054774,
0.58290473
],
[
7.5535279,
11.03049487,
2.40009812
],
[
3.46997743,
8.68190418,
3.35841421
],
[
8.27064011,
4.07930891,
4.69542769
],
[
0.83136337,
5.16800559,
8.25468844
],
[
7.49840533,
7.65016727,
4.95139884
],
[
6.11317102,
0.49217349,
6.86688595
],
[
10.753694,
10.04664424,
5.12074402
],
[
3.22519557,
8.91685822,
1.39967462
],
[
0.38023571,
4.80873476,
3.06668914
],
[
10.88537431,
1.64657432,
3.73107816
],
[
3.58694191,
6.27877699,
8.1714142
],
[
9.64574694,
7.73558132,
6.46285569
],
[
8.08939029,
9.82289048,
7.84688703
],
[
1.1919243,
6.48760588,
5.91571099
],
[
8.43260182,
8.64128275,
10.36016125
],
[
9.31096573,
1.24691216,
7.09225587
],
[
1.88595266,
8.90962906,
7.75205789
],
[
3.64959829,
6.36921581,
0.07894318
],
[
2.88068635,
0.08672375,
6.73252654
],
[
10.05471904,
4.21425349,
0.48826582
],
[
1.97439103,
3.75421616,
4.73132866
],
[
1.81310977,
4.39336543,
10.5381988
],
[
3.60359125,
2.24419251,
10.66353332
],
[
8.9470065,
0.54566767,
1.25647827
],
[
5.48811639,
3.68467368,
0.99503845
],
[
8.67733928,
9.35687556,
1.5497386
],
[
11.32577549,
9.89683155,
11.2084189
],
[
2.72785694,
5.19596216,
2.04493856
],
[
1.65898255,
8.0811715,
10.39435916
],
[
6.50689399,
4.17337772,
5.77836442
],
[
10.24656867,
7.42176409,
3.40283817
],
[
8.44212307,
10.64368394,
4.17551277
],
[
0.93295818,
0.79169997,
9.95318768
],
[
2.95129461,
10.60665331,
10.41560626
],
[
9.89444543,
6.25114999,
8.88631228
],
[
9.65703661,
4.81129161,
5.96193227
],
[
8.41662342,
6.5405695,
1.35068485
],
[
6.25366017,
9.82116227,
1.36035213
],
[
6.52229584,
5.16879016,
3.24545043
],
[
5.09754031,
7.63798211,
3.07882559
],
[
2.31066582,
9.03200691,
5.175559
],
[
9.02682477,
0.54071563,
9.81326852
],
[
6.50510698,
6.06068324,
11.32839545
],
[
4.62237146,
8.82252317,
6.3970984
],
[
0.09731597,
10.69240679,
8.02716624
],
[
4.6141155,
4.34383659,
9.8626623
],
[
2.31272179,
1.24006164,
4.07604509
],
[
1.55535795,
2.7835103,
7.82541073
],
[
0.13258724,
6.33328097,
0.44507133
],
[
3.49773314,
0.15214488,
1.45219536
],
[
6.18313643,
1.01925729,
2.79474162
],
[
4.44148894,
1.79223122,
5.20465635
],
[
6.65152885,
7.07917568,
8.57366357
],
[
5.7392845,
0.39510756,
10.85489669
],
[
3.77755526,
6.33301506,
5.01314943
],
[
0.42341365,
1.02693431,
6.14260893
],
[
1.87056464,
7.42112759,
2.97312699
],
[
8.88251144,
4.43887567,
2.70400347
],
[
10.61376124,
3.03134536,
9.57281001
],
[
2.91493105,
2.52610539,
1.88560949
],
[
7.73948991,
2.88334789,
11.30425977
],
[
0.50872744,
2.053577,
1.08908211
],
[
4.41056176,
10.53732223,
3.98800711
],
[
8.30434054,
2.18385879,
4.92923598
],
[
5.32302025,
8.47226738,
10.64352533
],
[
6.60551003,
2.27722041,
8.65812413
],
[
3.91347011,
3.10778029,
7.396645
]
] |
[
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_289"
] | 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_4446563993696504656714477
|
4446563993696504656714477458149107149563267992176182405283014662426666548922249976140771855996306172073129984080569702689500838419799306533771349160058797
| 2025-04-16T15:44:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.619046
|
[
[
0.10562167,
-0.59765307,
0.72178257
],
[
-1.04634237,
0.41122428,
-0.31435266
],
[
-0.52476226,
-1.04708874,
-0.91629662
],
[
0.38064192,
0.69888841,
0.32378353
],
[
-0.24391842,
-0.29580337,
0.08639685
],
[
0.55755529,
1.21511892,
0.17551891
],
[
0.83494146,
0.03358652,
0.27361583
],
[
0.53884136,
0.47804322,
-0.36454761
],
[
0.31297345,
-2.03821601,
-0.40791355
],
[
0.24099865,
-0.82537087,
0.17106137
],
[
0.03014114,
0.54816019,
0.54611877
],
[
-0.49382864,
-0.9234562,
-0.63488294
],
[
0.61251416,
0.27641787,
-0.10428716
],
[
-0.45670957,
-0.13717401,
-0.96932269
],
[
0.12713165,
0.19409709,
-1.1956828
],
[
0.76985022,
1.2614651,
1.6998762
],
[
-0.17381503,
1.32457428,
-0.16246256
],
[
0.8189636,
-0.95383007,
2.08623651
],
[
-0.18430084,
0.52699233,
0.0887243
],
[
0.43401513,
0.06696361,
-0.55817011
],
[
-0.62454488,
1.11917968,
-0.51086493
],
[
0.62857359,
-0.67551577,
-0.88861455
],
[
-1.00762754,
1.88989266,
-0.29217084
],
[
-0.14147999,
0.14999559,
1.02471802
],
[
0.5627922,
0.16944799,
0.24585978
],
[
-1.84797103,
-0.6061628,
0.50032704
],
[
0.99261847,
-1.029417,
1.61691617
],
[
-0.00794423,
-0.33673664,
0.25731457
],
[
-0.08961938,
0.36451347,
1.07192627
],
[
0.80437855,
0.95671996,
-0.59412235
],
[
-0.32998634,
0.97988158,
-1.10119713
],
[
0.02216351,
-0.69086535,
-0.37263376
],
[
0.18066713,
0.31254991,
-0.8728209
],
[
-0.2626672,
-0.06036803,
0.50598623
],
[
-1.9645511,
0.09925433,
-0.66974339
],
[
0.44485518,
0.01507857,
0.72610648
],
[
-0.35274136,
0.18137225,
-0.25395946
],
[
-0.76416952,
0.50600298,
-0.2079128
],
[
-0.46145331,
0.14546565,
0.05882536
],
[
0.17604654,
0.66220235,
-0.75443671
],
[
-0.65751586,
0.75605754,
-0.06390568
],
[
0.35944115,
-1.20544748,
-0.33080793
],
[
-0.35924955,
-0.4590971,
0.29913062
],
[
-0.98598636,
-1.7120316,
-0.52734696
],
[
0.30777559,
0.13852661,
-0.61942675
],
[
0.50016873,
-0.3087476,
-0.91934139
],
[
-0.09866036,
-0.95700712,
0.36808668
],
[
-0.18667409,
0.06486394,
0.78885841
],
[
0.09567474,
0.0457565,
0.28133211
],
[
0.22618713,
-0.54690199,
0.58608717
],
[
0.25087835,
0.43794792,
-1.22718021
],
[
0.35221497,
-0.03604104,
-0.45154488
],
[
0.36550682,
0.07383453,
0.02382464
],
[
-0.46078179,
-0.25982433,
0.07133044
],
[
0.47851572,
-0.28023218,
-0.7472952
],
[
-0.31517543,
0.24421563,
0.53283733
],
[
0.70103516,
0.10765045,
-0.90924828
],
[
0.31184826,
-0.49876645,
0.79451908
],
[
0.04842456,
-0.02331682,
0.456095
],
[
0.71730964,
-0.39066433,
-0.3222835
],
[
0.60650107,
-0.46970448,
0.71281227
],
[
0.41190445,
-0.33829366,
0.23394998
],
[
-0.03115954,
-0.02438216,
-0.1156651
],
[
0.15213417,
-0.19884904,
-0.1009791
],
[
-0.66408799,
-1.07685535,
0.02504053
],
[
0.13048192,
-0.20888482,
-0.41874983
],
[
-1.49475287,
-0.76535886,
-0.33969797
],
[
0.33550508,
-0.4332929,
0.36698687
],
[
0.67194362,
1.45425129,
0.17879245
],
[
0.46371892,
-0.87505002,
-0.11056171
],
[
0.17922269,
1.98358726,
-0.18697948
],
[
0.09662297,
0.82266609,
-0.69168962
],
[
-0.08368419,
-0.19276135,
0.02727706
],
[
-0.15764003,
0.33108365,
-0.42203842
],
[
-0.17450783,
-0.28595178,
0.33531076
],
[
1.79670643,
-1.32325211,
0.6697444
],
[
0.3494289,
0.58116803,
-0.29114812
],
[
-0.37000914,
0.31484786,
-0.12274134
],
[
-0.36556113,
0.51663459,
0.13978935
],
[
-0.30694727,
0.102687,
-0.67934932
],
[
-1.16424872,
-0.02053778,
0.03938952
],
[
-0.22639252,
0.25596618,
0.66987677
],
[
0.43617171,
-0.38200801,
0.71101567
],
[
-0.75479109,
-0.70423818,
-0.05076017
],
[
0.09362241,
0.37774849,
-0.51966508
],
[
0.14118563,
-0.15276389,
-0.73766873
],
[
-0.27889944,
-0.70629991,
0.20935986
],
[
-0.63120637,
0.07667523,
0.87665047
],
[
-0.03825435,
0.21212903,
-0.83605587
],
[
0.70481213,
0.92496267,
0.6753425
],
[
-0.28998691,
-0.2243673,
-0.20953534
],
[
0.28259877,
-0.33625131,
0.79435228
],
[
0.29133451,
0.74980316,
-0.43269161
],
[
0.16458853,
0.15746334,
0.51570217
],
[
-0.2940301,
0.20595505,
0.82994226
],
[
-0.11416795,
0.07828638,
0.16902332
]
] |
[
[
0.02456583543850948,
-0.00871535631510321,
-0.0008151168747849452
],
[
-0.00871535631510321,
0.02090117408109417,
0.004812688676077329
],
[
-0.0008151168747849452,
0.004812688676077329,
0.027674788986660016
]
] | true
| null | null | null | null | null | 2.43575
| 0.994039
| null |
CO_1274670795232063513420357
|
12746707952320635134203570814755007164829078127435636762882236331364746888032021259322891684042646862996281705037162270504047845910085628957851982491306232
|
2621414566954143809856060395052825739345811993883263524743074322234491990741287896980612521318502100509829216610311846428031621677161940949343154645721683
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32260277,
1.51138467,
8.53431899
],
[
1.0039735,
10.35290059,
6.4436521
],
[
1.99213934,
5.67113861,
4.25905348
],
[
2.20776959,
7.01188732,
1.10838733
],
[
10.87684271,
5.2992232,
10.22185598
],
[
9.11659731,
8.63519414,
4.83098883
],
[
7.54386742,
0.2741535,
7.88883469
],
[
5.8062324,
2.41715918,
6.13668017
],
[
9.73465265,
2.55932703,
0.13924404
],
[
9.6625626,
0.76592717,
5.42543701
],
[
1.38866898,
9.98325948,
9.79448684
],
[
5.96661953,
6.50956346,
4.53638673
],
[
4.54605447,
10.28280488,
5.83420756
],
[
6.26640535,
2.87560448,
9.94394299
],
[
5.26596802,
6.4226939,
9.68819899
],
[
10.87028743,
5.92299022,
7.0076682
],
[
7.35525634,
4.90349546,
1.25286052
],
[
3.8859921,
1.01207481,
2.8465179
],
[
8.41030379,
7.90310562,
8.20034081
],
[
10.13633316,
6.05247442,
2.26889682
],
[
2.50876438,
2.00674981,
5.90592645
],
[
4.17784439,
9.50502054,
0.34942783
],
[
0.56751274,
2.80116922,
3.30687472
],
[
9.21867214,
10.61204787,
10.88805749
],
[
2.74884142,
7.62599205,
7.0993373
],
[
3.19636877,
1.25025733,
10.95522179
],
[
2.78081942,
4.19743183,
8.50488697
],
[
3.72284973,
4.28554549,
0.77264831
],
[
7.33203642,
8.17678486,
0.28065938
],
[
7.41145623,
10.96466191,
2.2965211
],
[
3.36092745,
8.43506034,
3.84421177
],
[
8.50883679,
3.85259031,
4.80159215
],
[
0.93957033,
5.23585442,
8.74191228
],
[
7.67370759,
7.32590532,
4.930995
],
[
6.03859753,
0.19203419,
6.5206671
],
[
10.57178401,
10.19613314,
5.31645114
],
[
3.81542859,
8.1725126,
1.89762686
],
[
0.21682189,
4.90633397,
3.3392471
],
[
10.19877428,
2.35038858,
4.3062584
],
[
3.49474701,
6.13373664,
8.32928028
],
[
9.89791646,
7.58981339,
6.59813676
],
[
8.06288163,
9.72471266,
7.37496522
],
[
1.27659309,
6.4108927,
6.08471401
],
[
8.48962527,
8.84491909,
10.04527858
],
[
9.39501106,
1.029598,
7.45310434
],
[
1.50238267,
8.6644569,
8.20408874
],
[
3.59607591,
6.17179861,
11.17566132
],
[
2.86282871,
0.0282167,
6.30516929
],
[
9.54263624,
4.70742965,
0.40176888
],
[
1.91004337,
3.73362357,
4.83661418
],
[
2.75409924,
3.39712185,
10.48707148
],
[
5.01878497,
1.57137748,
10.52191619
],
[
8.65172305,
0.79831156,
1.11711029
],
[
5.64277927,
3.93685272,
0.83677867
],
[
8.56982546,
9.54327817,
1.24361776
],
[
11.01909565,
9.71923505,
10.67477699
],
[
2.72509196,
5.18232285,
2.30784668
],
[
2.23925327,
8.61796608,
11.15849841
],
[
6.55990292,
4.32811571,
5.19611998
],
[
9.99418105,
7.61452088,
3.48999517
],
[
8.30779764,
10.56190475,
4.07583379
],
[
1.41871223,
0.92194755,
9.92526305
],
[
3.40931324,
10.65171002,
10.13360852
],
[
9.80939313,
6.32943402,
8.86726889
],
[
9.78929496,
4.83555939,
5.90374302
],
[
8.39320048,
6.83133336,
1.43250777
],
[
6.18963586,
9.7341861,
1.19965321
],
[
6.09985902,
6.02020865,
2.68288893
],
[
5.19342808,
8.43428698,
4.66634711
],
[
2.17193036,
8.97591215,
5.50825478
],
[
10.13621261,
0.90061933,
10.2130937
],
[
6.71574826,
6.05446128,
11.06610773
],
[
4.26324938,
8.92717899,
7.20604558
],
[
0.28205054,
10.78731048,
8.23621097
],
[
5.08964803,
4.39181554,
9.36589751
],
[
1.82226461,
1.43499835,
3.76406936
],
[
1.56726848,
2.6763281,
7.75940375
],
[
0.36358376,
6.20358265,
0.6313653
],
[
3.57095523,
11.21723545,
1.20869079
],
[
5.88892204,
0.79131477,
2.85575851
],
[
4.42985213,
1.77133964,
4.84635125
],
[
6.77047985,
6.86612891,
8.23378248
],
[
7.51602946,
0.09141498,
9.75911349
],
[
3.77225734,
6.54044091,
4.93313957
],
[
0.38476187,
1.02683744,
6.24487467
],
[
1.66002725,
7.40834299,
3.19642655
],
[
8.69325163,
4.69419197,
2.97989617
],
[
10.73014235,
3.33108382,
9.67646475
],
[
3.27078319,
2.4216109,
1.55426646
],
[
7.77510866,
3.02346736,
11.13942239
],
[
11.22952031,
2.63528635,
1.47312353
],
[
3.68767476,
10.45989506,
3.82186253
],
[
7.84454827,
1.96165072,
5.4433752
],
[
5.41383747,
8.28895082,
10.48647792
],
[
6.70528984,
2.2949387,
7.98511933
],
[
3.9772539,
3.12860458,
7.00858555
]
] |
[
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_4966"
] | 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_4445222362203669368980583
|
4445222362203669368980583733977229088757134050845171422297212889926548963135397324937742398004567905743373333749767602069261553133879084095928070348871527
| 2025-04-16T18:04:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.926411
|
[
[
-0.09318406,
-0.61028438,
-0.77219333
],
[
-1.15944487,
0.22366171,
-0.83397888
],
[
0.1508514,
-0.49203505,
-0.51710113
],
[
-0.94755286,
0.62437506,
-1.15291906
],
[
0.77259049,
0.5398351,
-0.28528294
],
[
-1.25752923,
0.54302103,
0.76133188
],
[
-0.05868309,
-0.46017417,
-0.87821518
],
[
0.08640269,
-0.00963351,
1.45171859
],
[
1.2099153,
0.95127229,
0.70793044
],
[
1.17313058,
-0.76536175,
0.06002221
],
[
-0.45949394,
0.15660562,
-0.41809495
],
[
0.74245154,
0.04009693,
-0.10821729
],
[
1.27023339,
-0.02181126,
-0.47486656
],
[
-0.98879752,
0.49743629,
0.07655332
],
[
0.28888256,
0.37162271,
0.15950726
],
[
0.25821099,
-1.35132644,
0.53099524
],
[
0.94512487,
1.46415238,
0.94025194
],
[
0.15519428,
-0.03026372,
0.69870321
],
[
0.21794381,
-0.42818604,
0.1733276
],
[
-0.41805423,
-0.20586345,
-0.95506256
],
[
0.31259527,
-1.18217619,
0.37722648
],
[
0.63707278,
-0.90996649,
-1.09138713
],
[
0.26875451,
0.43728213,
1.16218526
],
[
0.14777345,
-0.13992343,
1.51598628
],
[
-0.48597111,
0.16816791,
-0.18662147
],
[
0.25931186,
-0.0058427,
0.01138691
],
[
-0.03841104,
-0.28864779,
0.99794639
],
[
0.45532384,
0.54358004,
-0.72560371
],
[
0.52239791,
0.17254665,
1.11350457
],
[
0.08563167,
-0.75847692,
-0.65354412
],
[
-0.02724706,
0.73748403,
0.23049633
],
[
0.52604553,
1.26776385,
0.28382605
],
[
-0.59176348,
-0.02590537,
-0.3295497
],
[
0.3051289,
0.21984534,
0.03925776
],
[
0.44586872,
0.80894974,
0.08499974
],
[
0.28151982,
1.09036424,
0.15540677
],
[
0.12739548,
-0.29635923,
1.44620087
],
[
0.53659161,
-0.5917395,
0.72011777
],
[
-0.51487435,
-0.125845,
-0.08727839
],
[
0.45508721,
0.71706766,
0.13692108
],
[
0.09799672,
-0.54923155,
-1.28786168
],
[
-0.33329361,
0.65296815,
0.09297995
],
[
-0.12259335,
0.39574491,
-0.77650519
],
[
0.28759457,
-0.57914485,
-0.84849399
],
[
-0.52340306,
0.10114955,
0.3464419
],
[
-0.02107707,
0.70993003,
-0.11080859
],
[
0.48798931,
-0.59035972,
-0.88694778
],
[
-0.18241941,
-0.25395271,
0.05954403
],
[
-0.23753871,
-0.0524056,
0.31004284
],
[
-0.47226457,
1.18070802,
-0.54735507
],
[
-0.06987872,
-0.27544281,
0.27787112
],
[
0.66425705,
0.38951369,
0.49514942
],
[
0.48243083,
-0.0389734,
-0.19384423
],
[
-0.5052732,
-0.61792323,
-0.45562057
],
[
-0.57434146,
0.51062512,
-0.77110524
],
[
-0.24586066,
-0.53548352,
0.42042128
],
[
0.0082503,
-0.32515516,
0.39138085
],
[
0.24405839,
-0.08954176,
0.45364585
],
[
-0.53608892,
0.19923112,
-0.74262858
],
[
1.0099958,
-0.76600103,
-0.71256223
],
[
-0.22646114,
0.31827364,
0.50181621
],
[
0.06863774,
-0.31202981,
-0.1953903
],
[
0.05656162,
0.65127072,
0.20464313
],
[
-0.13602749,
-0.23311604,
0.00506086
],
[
-0.10309632,
0.22756304,
-0.06881313
],
[
-0.21229698,
0.39326652,
-0.17954651
],
[
-0.14988031,
-0.78628851,
-0.13291191
],
[
-0.28572757,
-0.1844574,
0.54374298
],
[
-0.77347539,
-0.62832028,
-0.17709465
],
[
0.31999285,
-0.08373262,
-0.71404489
],
[
-0.62190535,
0.43751403,
1.10787585
],
[
0.97385925,
-0.10860779,
-0.26159621
],
[
-0.02855759,
-0.38697792,
0.33555004
],
[
0.00392369,
-0.34728686,
0.66255242
],
[
-0.25255358,
0.59741944,
-0.10274915
],
[
-0.39578336,
0.21619568,
-0.30407568
],
[
0.83237738,
1.05528829,
-0.24381203
],
[
-1.1671777,
-0.51012345,
-0.28924068
],
[
-0.43153384,
0.59831997,
0.38006809
],
[
0.87918286,
-0.42599336,
0.30648531
],
[
-0.40768244,
-0.30633736,
-0.3498987
],
[
-0.44298557,
-0.44898963,
0.58040887
],
[
0.94312991,
-0.22218818,
-1.20576044
],
[
-0.07545124,
0.33738321,
-0.38135205
],
[
-0.49728293,
0.12650785,
-0.59805137
],
[
-0.12374761,
0.24422848,
1.36700764
],
[
0.14754226,
-0.38982988,
0.60013068
],
[
-0.5881803,
-0.53589213,
-1.04707866
],
[
-0.61853544,
-0.93701792,
-0.52389284
],
[
-0.65530896,
0.09575639,
-0.1932725
],
[
-0.48610761,
-0.33184424,
-0.15791762
],
[
-0.26245015,
-0.12053595,
0.25345083
],
[
0.89861771,
-0.7141885,
-0.40598102
],
[
-0.84622495,
0.64445583,
-0.01937649
],
[
0.18279576,
-0.68941663,
0.8166448
],
[
-0.53132519,
0.34578011,
-0.03859682
]
] |
[
[
0.050701824377788356,
0.002407777363567931,
0.002097507981561979
],
[
0.002407777363567931,
0.029099377712003126,
0.007287814681860573
],
[
0.002097507981561979,
0.007287814681860573,
0.03371596888177486
]
] | true
| null | null | null | null | null | 1.980171
| 0.934007
| null |
CO_9909652108679586718288817
|
9909652108679586718288817818166341181186310128460237730849111750193833261393071592974979639253935631120437227892658701062852993744505271311953755596958688
|
9612172140425790022169100648969771147313914886203696701168087160418512973804343399063932992455026538709183562404354736517364350259754364256230256333152668
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23528456,
1.45845006,
8.47530959
],
[
1.08814006,
10.31122223,
6.49166277
],
[
1.92185488,
5.65723781,
4.18984579
],
[
2.42093147,
7.02688425,
1.13178636
],
[
11.29131712,
5.05483742,
10.28330078
],
[
9.28025868,
8.57555176,
4.77149996
],
[
7.51029592,
0.56564144,
8.31290704
],
[
5.90109858,
2.62929211,
6.08609214
],
[
9.63511212,
2.32744443,
11.29258489
],
[
9.61278078,
0.71661054,
5.30862265
],
[
1.4313772,
9.78646733,
9.75881586
],
[
6.02733743,
6.48499952,
4.43661032
],
[
4.42583218,
10.67639802,
6.04065044
],
[
6.04625415,
2.69754518,
10.08237776
],
[
5.18047636,
6.41289724,
9.62353343
],
[
10.87370136,
6.15304752,
7.14567879
],
[
7.22735681,
4.77671348,
1.14531271
],
[
3.90717122,
1.0441439,
2.97118987
],
[
8.33730025,
8.03567689,
8.38201549
],
[
10.23244933,
5.97087695,
2.06249879
],
[
2.39054414,
2.15562895,
5.95295972
],
[
4.23930823,
9.71977887,
0.22781076
],
[
0.70991579,
2.68322043,
3.01505449
],
[
9.24692986,
10.38825434,
10.98487927
],
[
2.9883436,
7.53241052,
6.85996019
],
[
2.57256017,
1.22110605,
11.18494679
],
[
2.85824614,
4.12777118,
8.5509246
],
[
3.59817323,
4.19643981,
0.6540687
],
[
7.15150897,
8.06868894,
0.50047329
],
[
7.39479522,
11.12459405,
2.29442388
],
[
3.59382268,
8.51558252,
3.75862913
],
[
8.67867537,
3.79899021,
4.73092804
],
[
1.02669469,
5.21006926,
8.42806457
],
[
7.68920188,
7.36400434,
5.05478644
],
[
6.00265872,
0.27514733,
6.83812384
],
[
10.62626816,
10.01112814,
5.44477032
],
[
3.70477615,
8.56097119,
1.71210047
],
[
0.2772749,
4.8096103,
3.07329178
],
[
10.34289784,
2.30979525,
4.22681117
],
[
3.58320803,
6.06816573,
8.14307208
],
[
9.7709574,
7.87973128,
6.90334014
],
[
8.02936905,
9.93941208,
8.05889681
],
[
1.29918841,
6.36886902,
6.0423552
],
[
8.28709504,
8.71725079,
10.34980377
],
[
9.33848657,
1.11541357,
7.21399201
],
[
1.71042948,
8.60592458,
8.01797888
],
[
3.80901471,
6.17263428,
0.00700631
],
[
2.8177005,
0.17759105,
6.72371146
],
[
10.03977547,
4.46175728,
0.45403856
],
[
2.03722789,
3.70082236,
4.78616357
],
[
2.06552866,
4.1834506,
10.54395149
],
[
3.88539038,
2.21039668,
10.19675139
],
[
8.63078581,
0.71770169,
0.99179831
],
[
5.55807603,
3.70729414,
0.79031403
],
[
8.56645662,
9.4449328,
1.44609032
],
[
11.07025265,
9.89313075,
10.82396815
],
[
2.90939272,
5.25104327,
2.21973982
],
[
2.36558899,
8.47695452,
10.91252139
],
[
6.76917186,
4.39375879,
5.42496003
],
[
10.0644245,
7.43259706,
3.51135046
],
[
8.50044997,
10.60691558,
4.02981769
],
[
0.92905288,
0.92917218,
10.20050782
],
[
3.16069893,
10.77807972,
10.11428415
],
[
10.09353805,
6.34304682,
9.06044646
],
[
9.87058369,
4.7863368,
6.06225873
],
[
8.48806949,
6.5901364,
1.20775599
],
[
6.11263082,
9.99866461,
1.15083417
],
[
6.24508234,
5.8076035,
2.63030622
],
[
5.55031495,
8.32087444,
3.88487851
],
[
2.28654871,
9.01703785,
5.42878036
],
[
9.43995912,
0.7528182,
9.71390223
],
[
6.49145045,
6.08990318,
11.13092511
],
[
4.50392304,
8.86038653,
6.75258211
],
[
0.30540799,
10.76937886,
8.24002914
],
[
4.90388112,
4.36129928,
9.52729093
],
[
1.97127257,
1.29276025,
3.92680488
],
[
1.5433578,
2.54044543,
7.88114578
],
[
0.52871401,
6.41020556,
0.65146075
],
[
3.45512541,
11.29524824,
1.26459159
],
[
5.83703892,
1.08999584,
2.51253904
],
[
4.44498728,
1.75229455,
4.96273429
],
[
6.68518261,
7.0579296,
8.29698936
],
[
6.44238511,
0.75843392,
10.05834314
],
[
3.80478799,
6.5461357,
4.96734825
],
[
0.43510756,
0.99146387,
6.24440211
],
[
1.90555517,
7.39942051,
3.06046548
],
[
8.67980742,
4.50916601,
2.83329699
],
[
10.79207739,
3.11989759,
9.79327718
],
[
2.93244575,
2.55829627,
1.73813907
],
[
7.8396462,
3.20416192,
11.05936937
],
[
11.28124617,
2.15869699,
1.33172382
],
[
4.07195546,
10.54452556,
4.00220066
],
[
7.76322441,
2.05522477,
5.22707141
],
[
5.47778112,
8.29074349,
10.59487306
],
[
6.67914566,
2.60350446,
8.03047107
],
[
3.98976886,
3.1700159,
7.02192281
]
] |
[
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_2159"
] | 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_4450831111532647656114190
|
445083111153264765611419043467994054141906822336573001232014252037242432563779925527701090825131162649203301800965119222859941717168033901967691801765421
| 2025-04-16T21:51:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.663347
|
[
[
0.35121703,
0.45960311,
0.72554089
],
[
1.07364305,
-0.27284002,
-0.78621523
],
[
-0.001555,
0.81801064,
-0.08664969
],
[
-0.06340685,
-0.0597685,
0.54034274
],
[
0.0302843,
-0.15329896,
1.00404683
],
[
-0.18599441,
-0.21572789,
-0.15220068
],
[
-1.09819338,
0.65130294,
0.48861951
],
[
0.8897351,
-0.845599,
1.19206768
],
[
-0.18859045,
1.35850386,
-0.78447135
],
[
-0.2710172,
-0.0796355,
-0.55347026
],
[
0.16277652,
-0.61726599,
-0.01876238
],
[
0.79798912,
0.27808896,
-1.26074261
],
[
-0.53523026,
0.33532887,
0.67248368
],
[
0.12903503,
1.52565006,
0.55556001
],
[
-0.75979007,
-0.39179956,
0.87759911
],
[
1.64911091,
0.68392125,
-0.66482158
],
[
0.00540471,
0.07029455,
-0.06554634
],
[
0.25937602,
0.67202769,
0.72474765
],
[
-0.48242693,
-0.14550134,
-0.1118306
],
[
-0.58893234,
-0.30984826,
-0.52539452
],
[
-0.32356117,
0.40839305,
-0.34244354
],
[
0.70998557,
0.1577541,
-0.27586697
],
[
0.52649108,
0.63976743,
0.46614582
],
[
1.10529837,
-0.79418685,
-0.14101227
],
[
-0.68361551,
-0.4562782,
0.20055834
],
[
-0.75122356,
1.08161901,
0.84838341
],
[
0.64530193,
-0.2898147,
0.34613599
],
[
-0.38665371,
-1.21651366,
-0.30770505
],
[
0.19163891,
0.33530228,
0.2940596
],
[
1.11283197,
-0.66555471,
-1.07583839
],
[
-1.44244179,
0.37083305,
-1.73382536
],
[
-0.56578568,
-0.84782225,
0.23954182
],
[
-1.31140324,
-0.13987818,
0.10898943
],
[
-0.83238983,
-0.33623948,
0.62987017
],
[
0.29611085,
-0.72412834,
0.05651493
],
[
-0.48410065,
-0.02490675,
-0.25621236
],
[
-0.64203045,
-0.37213748,
1.66145203
],
[
0.49852048,
-0.18446887,
0.39687305
],
[
0.41547788,
0.6818645,
-0.33000142
],
[
0.00115693,
-0.00687684,
-0.01254474
],
[
-0.34977578,
-0.04146287,
0.25582102
],
[
-0.32627402,
0.94808573,
-0.05993423
],
[
0.05090367,
-0.01811745,
-0.58175845
],
[
-0.3929727,
-0.1350181,
0.16977484
],
[
0.14019548,
0.07853829,
0.24296678
],
[
0.57589157,
0.08827035,
-0.25782042
],
[
-0.2711943,
0.23951027,
-0.15258673
],
[
0.0116559,
-0.2875208,
0.00303791
],
[
-0.1521298,
-0.16971416,
-0.66569321
],
[
-0.40362612,
-1.12642779,
-0.20527098
],
[
-0.09103255,
0.39158243,
-0.37179256
],
[
-0.13375911,
-0.42489178,
-0.5076672
],
[
-0.05499673,
-0.02730918,
0.46169258
],
[
0.6659296,
0.0169168,
0.19558424
],
[
-0.26840597,
0.43025433,
0.28934509
],
[
-0.35890781,
-0.56989402,
0.59956132
],
[
0.10814545,
0.47505002,
-0.19293795
],
[
-0.25708408,
0.97849378,
-0.09432838
],
[
0.47610767,
-0.0063568,
-0.20208375
],
[
0.28451731,
0.36214979,
0.29182974
],
[
0.2067834,
-0.42092738,
0.687196
],
[
-0.031575,
0.30534484,
-0.0876838
],
[
0.76547578,
-0.57362314,
0.04048509
],
[
-0.29341409,
0.72778154,
-0.25762334
],
[
-0.11936904,
-0.6111689,
0.01061455
],
[
-0.02886415,
-0.48570455,
0.14367337
],
[
0.2299497,
0.75843203,
0.01988402
],
[
-0.21325564,
0.33665352,
0.78700848
],
[
0.27433845,
1.01479562,
-0.12335977
],
[
-0.10041856,
-0.67054397,
0.2453935
],
[
-0.11541924,
0.5902979,
-0.29316773
],
[
0.1337396,
-0.13155912,
0.00257832
],
[
-0.0979451,
0.24410746,
-0.3325747
],
[
-0.52390131,
-0.09102119,
-0.12284269
],
[
0.42207584,
0.09507922,
-0.13227606
],
[
0.17008657,
0.47504094,
-0.18962522
],
[
0.58148336,
0.16695919,
-0.84085764
],
[
-0.02399423,
-0.05378503,
-0.28089321
],
[
0.03169632,
-0.64975969,
-0.71429301
],
[
-0.72330788,
0.73443687,
0.14269095
],
[
-0.02907449,
-0.2208501,
0.43451001
],
[
0.9184618,
0.15939696,
-0.42125014
],
[
0.59757924,
-1.53805901,
-1.15738866
],
[
-0.2014886,
-0.13990616,
0.02060904
],
[
-0.33112723,
0.1008497,
0.54989243
],
[
0.33826476,
0.87706213,
-0.36198183
],
[
-0.26471529,
-0.25822388,
0.16263301
],
[
-0.3882997,
-0.76077484,
0.27586395
],
[
0.08115144,
-0.42213201,
0.3668573
],
[
0.87835748,
-0.18127329,
-0.28975478
],
[
-0.69899579,
-0.58915077,
-0.16370321
],
[
0.07410734,
-0.40438714,
0.14909881
],
[
0.36655552,
0.09829688,
0.26077848
],
[
-0.28931696,
-0.27534708,
-0.45343192
],
[
-0.16010336,
-0.65453449,
-0.22611805
],
[
0.08041606,
-0.0691436,
0.4255139
]
] |
[
[
0.04174869203034622,
-0.0001516453347563415,
-0.0010761411617272803
],
[
-0.0001516453347563415,
0.024875562683032756,
0.008473163366484196
],
[
-0.0010761411617272803,
0.008473163366484196,
0.03224651760565748
]
] | true
| null | null | null | null | null | 2.285674
| 0.827104
| null |
CO_2886123394437286829721441
|
2886123394437286829721441490454351525764404881211050653499970017754601682972236813323790913328571878639349374168074984786031115846624913848568006494674269
|
9802663845564392396960521151437251726026979537404881336330432249640622271899563012305218023182082824261742811748971265981923182377978018332341641988309355
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18434485,
1.48155396,
8.41389096
],
[
0.98207541,
10.37462353,
6.48340511
],
[
1.87397631,
5.58558486,
4.19715301
],
[
2.33500962,
7.03920876,
1.09655361
],
[
0.00133666,
4.96356089,
10.22714518
],
[
9.35753222,
8.5266499,
4.70945458
],
[
7.56296066,
0.51201074,
8.14669913
],
[
5.73559695,
2.79820087,
6.16444698
],
[
9.67062958,
2.31132146,
0.12180548
],
[
9.61983127,
0.72437253,
5.2933486
],
[
1.34264234,
10.01717812,
9.76038602
],
[
6.06428332,
6.31116897,
4.56115767
],
[
4.55377465,
10.72425994,
5.99215136
],
[
6.06644432,
2.73455485,
10.10159472
],
[
5.23824008,
6.52746721,
9.54340835
],
[
10.81136221,
5.97213125,
7.19482015
],
[
7.26630656,
4.89161099,
1.21684251
],
[
3.83755781,
0.96154354,
2.97171012
],
[
8.39390098,
8.01496783,
8.29134781
],
[
10.29928938,
5.9581993,
2.01963491
],
[
2.41094447,
2.10686192,
6.00063356
],
[
4.11316603,
9.5407731,
0.22150394
],
[
0.74885535,
2.63266152,
3.03764743
],
[
9.27388818,
10.46187195,
11.11554751
],
[
2.89200457,
7.69249425,
6.85036542
],
[
2.66733538,
1.19484064,
11.20392107
],
[
2.81638446,
4.29146665,
8.5763923
],
[
3.63335727,
4.26045733,
0.61753565
],
[
7.22811237,
8.07817664,
0.38515534
],
[
7.31468215,
10.93062987,
2.33966029
],
[
3.63034055,
8.42759416,
3.8805385
],
[
8.78270286,
3.83034859,
4.64165039
],
[
1.16528796,
5.42472551,
8.48483706
],
[
7.85030833,
7.30256418,
4.75828857
],
[
5.99385283,
0.63258572,
6.77339517
],
[
10.60361755,
10.13790695,
5.45858297
],
[
3.7434864,
8.4112037,
1.76273745
],
[
0.19891384,
4.72249387,
3.15796749
],
[
10.28401023,
2.24194676,
4.16485098
],
[
3.65374774,
6.36753995,
8.17276333
],
[
9.80419751,
7.7057888,
6.72712936
],
[
7.95342129,
9.84887288,
7.79187696
],
[
1.19474683,
6.44708903,
6.0601503
],
[
8.47895544,
8.74999512,
10.17590128
],
[
9.28333397,
1.12759363,
7.24586986
],
[
1.5839637,
8.83758796,
7.96908009
],
[
3.77036394,
6.16741577,
11.31187323
],
[
2.87269551,
0.18557227,
6.6972385
],
[
10.13606465,
4.39213277,
0.54362687
],
[
2.0053164,
3.74030506,
4.86323726
],
[
2.03476111,
3.95198118,
10.53457776
],
[
4.18964333,
2.21496702,
10.65810352
],
[
8.65307557,
0.66922265,
1.07479271
],
[
5.52750981,
3.84560712,
0.75620415
],
[
8.55857998,
9.39356382,
1.33820682
],
[
11.13831685,
9.99351488,
10.97345081
],
[
2.79917465,
5.12049659,
2.24835453
],
[
2.38262206,
8.46999569,
10.9231075
],
[
6.61135653,
4.44149461,
5.40215693
],
[
10.25294936,
7.44334586,
3.40895069
],
[
8.44897518,
10.63262585,
4.03098928
],
[
1.05429971,
0.85766968,
10.0602005
],
[
3.16743763,
10.84025834,
10.16377877
],
[
10.00952636,
6.01452643,
9.04660085
],
[
9.84253762,
4.78714641,
6.00601793
],
[
8.49951767,
6.69340299,
1.23622534
],
[
6.06305611,
9.56924562,
1.29263098
],
[
6.19607942,
5.55611103,
2.76623251
],
[
5.49590308,
8.04690448,
3.91846576
],
[
2.29221677,
9.18742853,
5.36581332
],
[
9.53260313,
0.77803449,
9.90545016
],
[
6.61625872,
6.15514995,
11.03939616
],
[
4.52587642,
8.9351959,
6.80479559
],
[
0.16618503,
10.79975848,
8.25345443
],
[
4.67892699,
4.45167432,
9.54480959
],
[
1.89677148,
1.19864601,
3.9723976
],
[
1.53827774,
2.66037722,
7.93525662
],
[
0.43827417,
6.38185857,
0.58082258
],
[
3.33319497,
11.22455921,
1.35498237
],
[
5.84555988,
0.80040084,
2.57390567
],
[
4.36923269,
1.83488675,
4.88442511
],
[
6.71012824,
7.02522379,
8.29620694
],
[
6.70301079,
0.8986336,
9.95521454
],
[
3.73057445,
6.60403311,
5.06528542
],
[
0.39342161,
1.07203465,
6.20351807
],
[
1.87409414,
7.31795968,
3.14653959
],
[
8.76714863,
4.57602226,
2.81319236
],
[
10.66314018,
3.15526176,
9.62790901
],
[
2.78608358,
2.44869351,
1.6900858
],
[
7.76226468,
3.2018729,
11.30180771
],
[
11.32302128,
2.1158177,
1.34134227
],
[
4.13959572,
10.51364811,
4.04106499
],
[
7.86728169,
2.091007,
5.11661995
],
[
5.43306316,
8.39659787,
10.47991913
],
[
6.61600845,
2.82283936,
8.0884999
],
[
3.88919496,
3.36589749,
6.92520413
]
] |
[
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_1572"
] | 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_4444185389835926879416687
|
4444185389835926879416687851817041333859614206393815476000702562133717749950995301135752551245535763067785150651432156865316436853368424260609206025469104
| 2025-04-16T21:22:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.869226
|
[
[
0.5644897,
0.30155906,
-0.3719548
],
[
-0.01717824,
-0.65763633,
-0.30166561
],
[
-0.17148054,
-1.47656646,
0.67993447
],
[
-0.03318288,
0.51966034,
1.02342399
],
[
0.19167797,
0.45457347,
-0.42552665
],
[
0.24053672,
-0.45918461,
-1.35968176
],
[
-0.60451928,
0.19099164,
-1.90933244
],
[
0.06027846,
-0.53489776,
0.10161465
],
[
0.02046504,
0.05122864,
0.16449816
],
[
0.70370693,
0.29573043,
0.32008981
],
[
-0.74524441,
0.08356592,
-0.95222917
],
[
-0.43623844,
0.89431838,
1.12479913
],
[
0.39482246,
0.18709331,
-0.65631142
],
[
1.19215949,
0.1169535,
0.06451632
],
[
-0.0603894,
0.07430224,
0.88577531
],
[
0.11996641,
-0.01375797,
-0.6596135
],
[
0.37598282,
-0.10509895,
-1.2812837
],
[
-0.11451263,
0.89915427,
-0.48893052
],
[
0.81550322,
-1.41548692,
-0.72098379
],
[
0.63214547,
-0.17766814,
-0.41014033
],
[
-1.24586499,
-0.10607411,
-0.76848456
],
[
0.41840849,
-0.85622244,
-0.67603063
],
[
0.25738585,
0.93705012,
-1.10319847
],
[
0.65745129,
-1.05559742,
1.7610315
],
[
0.35241968,
0.31382104,
0.72702558
],
[
-0.73110776,
-0.51592169,
0.04361628
],
[
-0.68759477,
0.78904969,
0.61758912
],
[
-0.39297251,
1.60261084,
-0.29454522
],
[
0.44753656,
0.22444751,
0.38880191
],
[
1.32878373,
-0.41047513,
-0.14419724
],
[
0.67839717,
-0.23101294,
1.21405164
],
[
0.13367708,
0.42338478,
0.1936203
],
[
-0.35954667,
-0.15253955,
0.61632419
],
[
-0.13565975,
0.47081457,
-0.20722261
],
[
-0.4582224,
-0.44644719,
0.45410816
],
[
0.15418466,
-0.09979713,
0.46275157
],
[
0.99695969,
0.41801668,
-1.3611151
],
[
0.26175097,
0.04004438,
0.14155738
],
[
-1.54006297,
-0.59111042,
0.37175795
],
[
0.18003728,
0.35173501,
-0.26133556
],
[
0.6289083,
0.76491302,
-0.40089211
],
[
0.2889358,
0.9960748,
-0.24813028
],
[
-1.21513826,
-0.34111784,
0.34907405
],
[
-0.30202395,
-0.06965185,
0.66889749
],
[
-0.86713448,
-0.87581668,
0.94360196
],
[
-0.45766575,
0.07213633,
0.29759546
],
[
0.3575757,
-0.77217807,
0.18524395
],
[
-0.05083828,
0.68738686,
-0.243722
],
[
0.34632627,
-0.58007661,
-1.23323288
],
[
0.69319505,
0.12582231,
0.39035328
],
[
-0.36065532,
0.34950359,
0.00521192
],
[
-0.02181997,
-0.7571034,
-0.01843478
],
[
0.3840533,
0.32310818,
-0.30716223
],
[
1.08018168,
0.0917419,
-0.00733568
],
[
0.23249057,
0.02700432,
-0.55738523
],
[
-0.00149962,
0.19875899,
-0.75007956
],
[
-0.32952878,
-0.2626067,
-0.9241806
],
[
0.57754879,
-0.34862528,
-0.09299997
],
[
-0.66297462,
-0.97883388,
-0.11970146
],
[
-0.19314848,
1.45774115,
1.56989596
],
[
-0.01565741,
0.36081836,
0.31867428
],
[
0.25089026,
0.32022725,
0.19468677
],
[
-0.59318641,
-0.496565,
0.77044551
],
[
0.23556031,
-0.84336402,
0.89783152
],
[
0.02851407,
0.39742818,
0.23877113
],
[
-0.03172384,
-0.00693658,
-0.23209463
],
[
-1.14696474,
-0.25160899,
-0.24520834
],
[
-0.52339999,
-0.25938407,
0.26666064
],
[
-0.6767199,
0.31338506,
-0.14324107
],
[
-0.28585664,
0.34131759,
0.38795908
],
[
-0.28619012,
1.11004402,
0.14105932
],
[
0.31134842,
-0.04988719,
-0.13459458
],
[
0.14554778,
-0.42056792,
-0.13208471
],
[
-0.1391015,
-0.26064634,
0.00919522
],
[
0.00723958,
-0.18058921,
-0.43131417
],
[
0.19844735,
-0.83643292,
-0.03214123
],
[
0.84378573,
-0.75059322,
-0.07123201
],
[
-0.20495447,
-0.13213773,
-0.32321534
],
[
-0.31570434,
-0.43562332,
-0.74215857
],
[
-0.17285533,
0.71630457,
0.2286318
],
[
0.45692556,
0.67227367,
0.83586281
],
[
-0.12580908,
-0.17564345,
-0.5693889
],
[
-0.15399758,
0.18254214,
0.26936138
],
[
0.37317632,
0.32033137,
-0.08838834
],
[
0.38100908,
-0.27058023,
-0.42854285
],
[
-0.57755675,
0.19401058,
-0.43098686
],
[
-0.67048694,
-1.14805913,
0.5643068
],
[
-0.04520662,
-0.67410141,
-0.03795085
],
[
-0.86392489,
0.61050097,
0.1760525
],
[
-0.48135424,
0.15430602,
-0.09786906
],
[
0.45781829,
0.06137537,
0.86334599
],
[
-0.07626473,
-0.50406034,
1.27242603
],
[
0.60227948,
0.36778026,
-0.46917692
],
[
-0.98919189,
0.66021088,
0.1436336
],
[
0.35740759,
0.43236981,
0.11629827
],
[
0.19591765,
0.02919842,
0.3257664
]
] |
[
[
0.019025429321755837,
-0.006852280595954631,
0.0054578819441477655
],
[
-0.006852280595954631,
0.01188524834452509,
0.00702006131158246
],
[
0.0054578819441477655,
0.00702006131158246,
0.01894173292507952
]
] | true
| null | null | null | null | null | 2.155866
| 0.929116
| null |
CO_1339719882897832796825712
|
13397198828978327968257125245953330527094964780372104167697296448081823438879047590968356597852587335910841882892783805384201102645010027816225204996261770
|
7077490635430161660446828974937635766382624670737312002700218815628148546608996288293360734393206338432451937751541836651170474469048854156285464854746662
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12215092,
1.61868164,
8.84394531
],
[
1.09880309,
10.48005554,
6.4449363
],
[
1.86403689,
5.72789286,
4.10332031
],
[
2.17813476,
6.98829331,
0.92185476
],
[
10.67823488,
5.37417679,
10.34345673
],
[
9.11442883,
8.58193585,
5.06005151
],
[
7.63860739,
0.28835079,
7.81492138
],
[
5.85591498,
2.49156306,
6.09554416
],
[
9.62738661,
2.44504868,
0.21369006
],
[
9.69823324,
0.6141897,
5.22152922
],
[
1.48821835,
10.04055937,
9.81972092
],
[
6.00746551,
6.36889904,
4.52894118
],
[
4.55229048,
10.1947992,
5.96462916
],
[
6.18271882,
3.00496779,
9.94448454
],
[
5.1386633,
6.51608566,
9.46282748
],
[
10.8776283,
5.92675481,
7.21072366
],
[
7.26948155,
5.08151897,
1.28313047
],
[
3.99315866,
0.88144101,
3.0122059
],
[
8.23279545,
7.96607153,
8.21730126
],
[
10.05108962,
6.12556588,
2.27377748
],
[
2.48389873,
2.12923586,
5.84664015
],
[
4.2093035,
9.51633423,
0.3500513
],
[
0.5068984,
2.82833125,
3.35317871
],
[
9.21734398,
10.57079471,
10.81774448
],
[
2.76124558,
7.58143009,
6.8647586
],
[
3.35827497,
1.15964935,
10.98794357
],
[
2.96190598,
4.11618932,
8.5157025
],
[
3.6698144,
4.07529179,
0.82725244
],
[
7.23019724,
8.15688315,
0.27090067
],
[
7.43739184,
10.92110738,
2.27259297
],
[
3.44844981,
8.43794439,
3.68822447
],
[
8.6061292,
3.84909503,
4.86842846
],
[
0.81078098,
5.4311275,
8.74011541
],
[
7.66272291,
7.21274984,
5.08594757
],
[
5.98860691,
0.27547317,
6.42259681
],
[
10.63628597,
10.10224877,
5.42637068
],
[
3.74448623,
8.07619907,
1.78884391
],
[
0.13991384,
4.88911226,
3.14023459
],
[
10.16931416,
2.38140765,
4.25598476
],
[
3.46795885,
6.11178983,
8.15549414
],
[
9.69324382,
7.52873646,
6.74522504
],
[
7.93901588,
9.60598384,
7.15359644
],
[
1.22563198,
6.46280357,
6.02426893
],
[
8.45447386,
8.7035375,
10.01477795
],
[
9.42455705,
1.08974987,
7.10721757
],
[
1.67396022,
8.88047813,
7.97369609
],
[
3.30838507,
5.95760132,
11.02938673
],
[
2.95696018,
0.05881091,
6.49892626
],
[
9.44792323,
4.81603337,
0.68369094
],
[
1.6072269,
3.77325502,
4.92778251
],
[
2.96678278,
3.1696631,
10.35147454
],
[
5.19180286,
1.51770804,
10.47930485
],
[
8.59736998,
0.76383902,
1.0751701
],
[
5.55510259,
3.97825532,
0.73068207
],
[
8.55636052,
9.55008021,
1.13129353
],
[
11.09732948,
9.84765223,
10.78822103
],
[
2.91063523,
5.09406123,
2.40431758
],
[
2.21837778,
8.69748367,
11.18844762
],
[
6.68287682,
4.51874923,
5.42450017
],
[
10.01250128,
7.51596579,
3.60883015
],
[
8.46562747,
10.50542943,
4.06425125
],
[
1.45881748,
0.84039155,
10.14176749
],
[
3.57790467,
10.65519817,
10.02573533
],
[
9.65778085,
6.38565658,
8.90587592
],
[
9.84973675,
4.53516416,
6.22386356
],
[
8.28876807,
6.92470201,
1.455041
],
[
6.13418858,
9.63544645,
1.29105255
],
[
6.14653099,
5.97805298,
2.67275317
],
[
5.29137681,
8.39258676,
4.65102548
],
[
2.38147472,
9.01068923,
5.37799021
],
[
10.06709045,
0.97302094,
10.16462871
],
[
6.59188353,
6.15996444,
11.02232344
],
[
4.33858478,
8.83833243,
7.30055783
],
[
0.39422737,
11.04714671,
8.21847444
],
[
5.00589512,
4.46794967,
9.31909525
],
[
2.07442836,
1.63754806,
3.71354602
],
[
1.41948423,
2.89948525,
7.80766514
],
[
0.24005676,
6.39236707,
0.60863221
],
[
3.53164565,
11.14081423,
1.28462858
],
[
5.95047254,
0.72470743,
2.70966632
],
[
4.37175533,
1.8504829,
4.81936233
],
[
6.61722558,
6.90991003,
8.27543738
],
[
7.68047677,
11.15649738,
9.62341073
],
[
3.65230492,
6.46812789,
4.89068718
],
[
0.51376433,
1.04990985,
5.89912872
],
[
1.72262178,
7.40393964,
3.05284987
],
[
8.65341387,
4.86489319,
3.12442125
],
[
10.71896383,
3.42842438,
9.97300941
],
[
3.6475038,
2.20105161,
1.43719163
],
[
7.82123058,
3.21437132,
11.04355637
],
[
11.12707103,
2.48947196,
1.48384718
],
[
3.87435835,
10.40958709,
3.78822147
],
[
7.68785038,
2.04635158,
5.29684785
],
[
5.42963042,
8.27251685,
10.48800809
],
[
6.59531253,
2.19522585,
8.04266009
],
[
3.93040031,
3.19564244,
6.96641843
]
] |
[
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_5526"
] | 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_4468349613107790180226025
|
446834961310779018022602525139912599952685792323477227040438113249493524965608984418348927078632145766323797688029259003253286866908804892545772536181519
| 2025-04-17T18:06:06
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.297839
|
[
[
-1.06593567,
0.91244527,
1.04839912
],
[
-1.21372302,
0.46037896,
0.95948543
],
[
-1.44971244,
-0.41047503,
-0.62625059
],
[
-2.35296712,
0.89148093,
0.66957389
],
[
-0.1627283,
-0.72048631,
-0.14522798
],
[
0.2513304,
-1.19759779,
-0.73232101
],
[
-0.82987456,
-0.29425934,
1.63805895
],
[
0.3044098,
0.0531922,
0.37046767
],
[
0.75983928,
-0.8904756,
-0.42267373
],
[
-0.57599605,
0.88409645,
0.18044624
],
[
0.13521041,
-0.51136347,
0.10606762
],
[
0.25290003,
0.48572498,
0.88133492
],
[
-0.41082838,
-0.48397081,
0.63166416
],
[
-0.06173468,
-0.39974341,
0.47417782
],
[
0.30982778,
0.95340476,
-1.17494937
],
[
-1.21330207,
-0.58450224,
-0.96434922
],
[
-0.62201004,
0.43057539,
-1.49874105
],
[
-0.279103,
-0.0025014,
-1.81852414
],
[
0.64251714,
-0.7438905,
0.00837002
],
[
0.51400114,
0.59768405,
-0.23911422
],
[
-0.40036934,
0.05712791,
-0.21927598
],
[
-0.15568965,
0.56002176,
-0.36329383
],
[
-0.239006,
-0.24695487,
0.30652553
],
[
0.92462902,
1.9012429,
0.81313613
],
[
-0.65543562,
-0.43323842,
0.38385012
],
[
0.77098571,
-0.67252264,
0.27217002
],
[
-0.57172449,
1.70017652,
0.49833267
],
[
-0.0787012,
-0.40934911,
0.38093271
],
[
-0.85843538,
0.24564197,
-0.18521791
],
[
-0.06929639,
0.62732503,
0.62387515
],
[
0.55667437,
-0.35708859,
0.07957862
],
[
0.14839008,
-0.64627192,
0.16263772
],
[
-0.03283968,
-0.01829066,
0.49103042
],
[
0.02121149,
0.00723226,
-0.20358765
],
[
0.97063773,
0.64672131,
-0.49631073
],
[
1.08664322,
1.09004435,
0.39680633
],
[
-0.12388279,
-0.17111104,
1.64087857
],
[
0.46062652,
0.03082947,
0.61136969
],
[
-0.24919649,
-0.29743811,
0.20437616
],
[
-0.86579939,
0.6237816,
-0.97606726
],
[
-0.52604085,
-0.1269396,
0.35364113
],
[
-0.14408417,
0.57672437,
0.05989218
],
[
0.10803309,
-0.25760841,
0.35091513
],
[
-0.35970656,
-1.24382813,
-1.33234187
],
[
0.55580165,
-0.24471203,
-0.59498849
],
[
0.79641882,
-0.35130599,
-0.00458033
],
[
1.70472142,
-0.18308542,
-1.34527883
],
[
0.16338144,
-0.66583736,
0.2527523
],
[
0.26409231,
-0.43659212,
0.69163424
],
[
-0.0207134,
-0.40179034,
-0.14208389
],
[
0.72872062,
-0.28432783,
-0.46653397
],
[
-0.20843034,
0.10613478,
-0.69692766
],
[
0.03774796,
-0.98559077,
-0.09102888
],
[
0.48160925,
0.09412214,
0.19875286
],
[
0.69566423,
-0.48263298,
-0.57581524
],
[
0.20086616,
0.04354324,
-0.22340041
],
[
0.47286548,
-0.18279486,
-0.35457031
],
[
-0.39645729,
-0.38648237,
0.01908533
],
[
-0.56184035,
-0.64146826,
-0.25180101
],
[
-0.49906725,
0.57931803,
0.83911112
],
[
-0.28043398,
0.09174181,
-0.24770821
],
[
0.31332911,
-0.04223647,
-0.17569079
],
[
-0.56472105,
0.74860055,
-0.12527565
],
[
0.46360794,
0.39840008,
0.14786188
],
[
1.10976998,
0.80692463,
0.57778954
],
[
-0.19061957,
-0.48278609,
0.7030433
],
[
-0.39049884,
-0.00605933,
-0.55903355
],
[
-0.0169622,
-0.23408575,
-0.16070897
],
[
-0.73207598,
0.10101155,
-0.049257
],
[
0.62814171,
-0.41483005,
-1.4073255
],
[
0.17201895,
0.04962728,
-0.41395903
],
[
0.02447934,
-0.5478248,
0.38647126
],
[
0.92607183,
1.32863008,
0.04752791
],
[
0.23578868,
0.83228563,
0.08624932
],
[
-0.1776386,
-0.48976069,
0.46534617
],
[
0.08012789,
-0.00386536,
-0.08395823
],
[
0.34583118,
0.01536345,
0.00857199
],
[
0.77945152,
0.2248372,
0.01723766
],
[
-0.44473958,
0.21421384,
0.87746737
],
[
-0.46063516,
0.03222882,
0.33783472
],
[
0.42615593,
0.88626435,
1.37704903
],
[
0.06422994,
0.11691592,
0.01554703
],
[
0.75742239,
-0.58444664,
-0.8349263
],
[
0.7765234,
-0.39522695,
0.09442824
],
[
-0.28909979,
-0.6391335,
0.35199592
],
[
0.88006762,
0.93209609,
0.36001668
],
[
-0.06024515,
-0.1198782,
-0.10525139
],
[
0.04724842,
-0.52986613,
0.14271552
],
[
-0.22132162,
-0.65120872,
0.04647825
],
[
-1.20018632,
0.68554951,
0.0569467
],
[
0.02315378,
-0.46227461,
-0.30804664
],
[
0.28333683,
-0.59003955,
-0.47219262
],
[
-0.29590766,
0.60124332,
-0.19856656
],
[
0.07091842,
-0.31466346,
0.40611647
],
[
-0.24988491,
0.70882824,
-0.81887348
],
[
0.12404981,
-0.62636952,
-1.00964983
]
] |
[
[
0.044818051685303936,
-0.0006408323755762547,
-0.0038968266974726785
],
[
-0.0006408323755762547,
0.03272297439580764,
0.006175230378196267
],
[
-0.0038968266974726785,
0.006175230378196267,
0.0358137167557401
]
] | true
| null | null | null | null | null | 2.603751
| 0.951828
| null |
CO_1035389339038562150215671
|
10353893390385621502156718042399183896075992353364375055969680461530056100300363607832470168421526036556566731852248334491976474402564684944983855171511917
|
257791742428975272764496555447129434095738906666847603330525796109363030087173185324900486911111189094482298512256552190065604053577969648903153037312287
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26260667,
1.34546793,
8.34987389
],
[
1.05214472,
10.26355178,
6.38543724
],
[
2.01534769,
5.68890549,
4.11353945
],
[
2.3511855,
7.05260142,
0.96324388
],
[
11.22236558,
5.09578752,
10.15403094
],
[
9.21341523,
8.58272869,
4.77621634
],
[
7.50938151,
0.51113939,
8.16526226
],
[
5.90252735,
2.62652419,
6.24294083
],
[
9.64950699,
2.47815839,
0.00583868
],
[
9.72898062,
0.66537004,
5.32671651
],
[
1.39713861,
9.97127678,
9.74322708
],
[
5.94818284,
6.56790997,
4.4306026
],
[
4.46838507,
10.53457663,
6.03231779
],
[
6.08250385,
2.71251378,
10.16280534
],
[
5.20065463,
6.38573792,
9.74258673
],
[
10.89256099,
6.01534499,
7.0780161
],
[
7.3606705,
4.90486781,
1.28502183
],
[
3.96716097,
1.01908882,
3.11369285
],
[
8.288868,
8.04674722,
8.27441161
],
[
10.23587675,
5.95167699,
2.01696159
],
[
2.47271227,
2.13562153,
5.94507843
],
[
4.26654084,
9.64471878,
0.16212248
],
[
0.73209724,
2.79299902,
3.06233033
],
[
9.40918319,
10.36631806,
11.15098103
],
[
2.82069966,
7.47668295,
6.9038664
],
[
2.54254865,
1.26961058,
11.30061075
],
[
2.89552376,
4.04808138,
8.63027088
],
[
3.60748159,
4.16258575,
0.65689689
],
[
7.26559144,
8.15069914,
0.46560207
],
[
7.48301685,
11.03163157,
2.30024965
],
[
3.3470765,
8.57257537,
3.68621449
],
[
8.61599927,
3.78919513,
4.74517484
],
[
1.04062743,
5.19489061,
8.26626056
],
[
7.56014912,
7.48606665,
5.08141961
],
[
5.78807815,
0.33736639,
6.95548632
],
[
10.57157124,
10.02803863,
5.38984692
],
[
3.65812525,
8.47299711,
1.65141963
],
[
0.26954804,
4.77295592,
3.02300104
],
[
10.30744722,
2.29431807,
4.17837734
],
[
3.62500875,
6.12140522,
8.3029001
],
[
9.77489725,
7.74542217,
6.66624707
],
[
7.84939981,
9.83457204,
7.70334932
],
[
1.1468362,
6.53253866,
5.85534045
],
[
8.36970514,
8.93178412,
10.26919719
],
[
9.3361605,
1.05858024,
7.34995479
],
[
1.59051955,
8.78023483,
7.92275083
],
[
3.62370732,
6.06423143,
11.25463826
],
[
2.81044325,
0.13284918,
6.59899384
],
[
9.7868531,
4.63405302,
0.24903974
],
[
1.98327691,
3.83551657,
4.91962296
],
[
1.94247489,
4.05748819,
10.56151819
],
[
4.05556285,
2.31416291,
10.69738647
],
[
8.73348604,
0.82967878,
1.19232287
],
[
5.55873246,
3.86478827,
0.8275912
],
[
8.57160397,
9.49627504,
1.47491224
],
[
11.21074928,
9.71541031,
11.04015694
],
[
2.89849992,
5.26709475,
2.25160486
],
[
2.47466707,
8.56382782,
10.83382667
],
[
6.70583434,
4.38912942,
5.38987989
],
[
10.08324356,
7.39986826,
3.42027152
],
[
8.4773804,
10.58661439,
4.14268744
],
[
0.97871348,
0.78660813,
10.10841284
],
[
3.23884213,
10.84878485,
10.15124851
],
[
9.97946612,
6.21675812,
8.90680325
],
[
9.69365281,
4.679521,
6.05768578
],
[
8.54998844,
6.76349009,
1.17829406
],
[
6.14191352,
9.72619865,
1.3142685
],
[
6.28667629,
5.87601485,
2.69677975
],
[
5.31580173,
8.3426564,
3.90694633
],
[
2.16381308,
8.9989832,
5.40843045
],
[
9.4529957,
0.73355241,
9.9967881
],
[
6.6305156,
6.2081608,
11.15050111
],
[
4.34398184,
8.6784541,
6.76613576
],
[
0.11511436,
10.63558637,
8.19300232
],
[
4.95099245,
4.36620713,
9.45207472
],
[
1.9735208,
1.38812947,
3.99794222
],
[
1.63149457,
2.53944729,
7.85988984
],
[
0.35795207,
6.35535388,
0.47993338
],
[
3.53506117,
0.02439003,
1.25324153
],
[
5.93080501,
0.91075101,
2.66447863
],
[
4.44377853,
1.74145568,
4.94197198
],
[
6.7132237,
6.95745223,
8.41787851
],
[
6.48252639,
0.78226925,
9.97304555
],
[
3.61793344,
6.70099141,
4.89307035
],
[
0.39043967,
1.05334191,
6.18586991
],
[
1.6734965,
7.36797172,
2.94834043
],
[
8.73549046,
4.56144566,
2.85777381
],
[
10.6501044,
3.14791942,
9.59965198
],
[
2.75709171,
2.56294229,
1.75293694
],
[
7.79036503,
3.14020241,
11.19996241
],
[
11.21339677,
2.38676777,
1.35961593
],
[
3.82941254,
10.58916796,
4.0962135
],
[
7.87559079,
1.93611527,
5.3821724
],
[
5.44189205,
8.39103155,
10.45612028
],
[
6.76195504,
2.49233981,
8.12853446
],
[
4.04937714,
3.23364866,
7.12021721
]
] |
[
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_1707"
] | 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_4465678748591864504531628
|
4465678748591864504531628153105676694936919227859324361803789657992094512271124020925175279565820253396399358178757884533644796887882469681564335747083327
| 2025-04-16T17:09:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.924617
|
[
[
-0.68089522,
-0.193362,
0.17249941
],
[
0.29079035,
1.28844917,
-0.98959432
],
[
-0.61558477,
-0.74700774,
1.14552268
],
[
0.66411344,
0.17081494,
-0.85214954
],
[
-0.3915173,
-0.15781936,
-0.17522249
],
[
1.63926473,
-0.15246443,
-0.04386779
],
[
-0.48406199,
-0.21065173,
-0.59326324
],
[
-0.46200114,
-0.02381359,
-1.0034251
],
[
0.03330231,
0.81554919,
-0.25919979
],
[
0.55279149,
-0.90526871,
-0.12425496
],
[
0.23870608,
-0.81714229,
-1.37541603
],
[
-0.66505995,
0.85013514,
0.8916308
],
[
0.47208889,
0.44862271,
-0.22525169
],
[
-0.02360642,
0.83759959,
0.94485623
],
[
-0.34273112,
0.54867926,
-0.14998605
],
[
-1.06396401,
-0.55981192,
-0.16442864
],
[
0.25345758,
1.98745864,
0.38723534
],
[
-0.19426023,
0.42342676,
0.95748932
],
[
0.93379717,
-0.21053024,
-1.03343584
],
[
-0.47152422,
0.02145128,
0.87227606
],
[
-0.32361796,
0.47579304,
-0.32567686
],
[
-1.01250445,
-0.70800037,
1.11406704
],
[
0.60879478,
-0.84991469,
0.10190972
],
[
-0.27155213,
-1.06616345,
1.11451335
],
[
0.50332644,
-0.229626,
0.20398609
],
[
0.04031451,
0.85655636,
0.58702366
],
[
0.06767423,
0.19111434,
-0.2945354
],
[
-1.88990318,
1.09023621,
-0.05753134
],
[
0.10104987,
-0.31748251,
-1.09927224
],
[
1.78194034,
0.08855431,
0.82124483
],
[
-1.31345001,
0.07430019,
-0.10022557
],
[
1.24706889,
0.4959654,
0.17220343
],
[
1.08312219,
-0.27526996,
-0.39033135
],
[
-1.09016752,
-0.60344831,
-0.48778947
],
[
-0.66801242,
-0.07285811,
-0.27689799
],
[
-0.38843715,
0.12142038,
0.47075353
],
[
1.20224035,
0.57189459,
-0.45506674
],
[
0.31012739,
0.58877381,
-0.64147855
],
[
-0.57410791,
0.49795467,
-0.23445772
],
[
-0.74964788,
-0.69216171,
-0.3407172
],
[
-0.32017253,
0.77470937,
1.26597852
],
[
0.10009409,
-0.07767311,
0.12748746
],
[
0.68699378,
0.13421925,
0.3889979
],
[
0.36365965,
0.2900875,
0.69916245
],
[
0.03591378,
-0.41498516,
0.87198287
],
[
-0.52423778,
0.03169297,
0.11892868
],
[
-0.0836939,
-0.36471786,
0.08445552
],
[
-0.68113434,
-0.15572131,
-0.1316637
],
[
0.82383485,
0.19679829,
-0.60614322
],
[
0.04026308,
-0.30938737,
-0.30033592
],
[
-0.26225351,
-0.27474281,
0.28999813
],
[
0.17189065,
-0.50253422,
-0.36380504
],
[
-0.12800606,
0.81386913,
-0.08681478
],
[
1.0446355,
-0.76444165,
0.38083957
],
[
0.38313038,
0.13674533,
-0.16430072
],
[
-0.07758202,
0.19771908,
-0.04220347
],
[
0.53558034,
-1.77636742,
-0.08018973
],
[
-0.16179373,
1.52779655,
-1.03806522
],
[
-0.993563,
-0.01053307,
0.26530665
],
[
0.39204052,
-0.41515458,
-0.79610029
],
[
-0.8233477,
0.60514304,
-0.77439626
],
[
-0.43168497,
-0.30518743,
-0.33247322
],
[
0.53116081,
0.17127092,
0.00314324
],
[
-0.47957364,
0.32582877,
-0.45242127
],
[
0.24241858,
0.25014164,
0.00333257
],
[
0.42038747,
-1.05070108,
0.37513995
],
[
-0.53783201,
0.4241641,
0.03746837
],
[
0.27439992,
-0.0867695,
-0.78993035
],
[
1.29215321,
-0.72442353,
-0.2488697
],
[
0.11282819,
-0.10112185,
0.14110219
],
[
0.36385999,
1.2436382,
-0.23832368
],
[
0.12669296,
-0.32304798,
0.54139714
],
[
-0.04380093,
-0.09542578,
-0.53426158
],
[
0.05017773,
-0.18791234,
0.77084898
],
[
0.01405042,
-0.80343465,
0.29148678
],
[
0.88481387,
0.37964835,
0.66387476
],
[
0.91612903,
-0.07252558,
-0.40018445
],
[
-1.79796303,
-0.72617995,
0.14585037
],
[
-0.22784535,
0.19208874,
-0.39913923
],
[
-0.91001803,
0.6379814,
-0.14112001
],
[
0.18995548,
-0.08625885,
0.02491816
],
[
-0.17402764,
-0.55339385,
-0.20846266
],
[
0.25782788,
-0.06167902,
-0.0576631
],
[
0.77109767,
0.41621703,
0.27848388
],
[
0.83308028,
-0.17026762,
1.02276433
],
[
-0.70232401,
0.80233229,
0.01884758
],
[
-0.5840183,
-0.21299302,
0.30577131
],
[
-0.86497843,
-0.3661264,
1.26409056
],
[
0.49622664,
0.22528435,
-0.59820073
],
[
0.09191031,
-1.56609454,
-1.19447726
],
[
-0.34768051,
-0.09410668,
0.35662137
],
[
-0.38426472,
-0.55113535,
0.80494782
],
[
-0.0899827,
-0.47336632,
-0.07957467
],
[
0.93958993,
0.04312889,
-0.00181971
],
[
0.73421124,
0.01923447,
0.18601515
],
[
-0.79400034,
0.14931612,
0.10069299
]
] |
[
[
0.04121452003027506,
0.00043067045233468937,
0.0010032807801160996
],
[
0.00043067045233468937,
0.03255787075706654,
0.006609310460860771
],
[
0.0010032807801160996,
0.006609310460860771,
0.031528236939805936
]
] | true
| null | null | null | null | null | 2.182581
| 0.991596
| null |
CO_1269013552419708931545107
|
12690135524197089315451071120445129543173417576339001304670712420087131919251829893736308076663847880024029601297943149554072289834720095659074784275962141
|
6830078959928270034221293585007523387957824229700006381024035859697508873882886286565532494566855676843037570678380264884219763581701526712879336925883674
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01032292,
1.55691746,
8.24614324
],
[
0.93530033,
10.22886444,
6.46045495
],
[
2.03148573,
5.65122783,
4.0012236
],
[
2.3005773,
7.08575078,
1.11310178
],
[
11.27622978,
5.10090371,
10.19022126
],
[
9.08297142,
8.56738088,
4.80363329
],
[
7.76585253,
0.46437179,
8.33792518
],
[
5.92518906,
2.60938257,
6.39776617
],
[
9.76261862,
2.31498657,
11.31803084
],
[
9.64820171,
0.76027644,
5.25780724
],
[
1.31046981,
10.01977338,
9.83561741
],
[
6.03523356,
6.39245839,
4.49992269
],
[
4.56747366,
10.71745212,
6.10380284
],
[
6.00630276,
2.59159812,
10.16551808
],
[
5.20282402,
6.43957244,
9.66479463
],
[
10.89830745,
6.00792889,
6.99654983
],
[
7.39863096,
4.77696941,
1.14022495
],
[
3.97122261,
1.01952082,
3.00726588
],
[
8.38316499,
7.94326967,
8.40867347
],
[
10.24490119,
5.98323749,
2.02303423
],
[
2.47104071,
2.06607044,
5.86788544
],
[
4.14897398,
9.64030343,
0.14960616
],
[
0.74399305,
2.73336242,
3.02318254
],
[
9.31142027,
10.33110469,
11.11628394
],
[
2.82526196,
7.64732967,
6.81205421
],
[
2.47594255,
1.24048377,
0.05894947
],
[
2.85067312,
4.33303545,
8.52039622
],
[
3.69897282,
4.19886898,
0.52318485
],
[
7.13276695,
8.05120891,
0.53499092
],
[
7.32480454,
10.88035056,
2.29095772
],
[
3.54464156,
8.5958039,
3.78710415
],
[
8.51753516,
3.91385124,
4.71165489
],
[
0.94325413,
5.38442245,
8.41436646
],
[
7.60899704,
7.37105358,
5.22114877
],
[
6.18216821,
0.50401616,
6.85426143
],
[
10.60439045,
10.07987347,
5.35148087
],
[
3.47368775,
8.6187834,
1.81763162
],
[
0.22151697,
4.73154143,
3.13540004
],
[
10.45521493,
2.03314291,
3.98613434
],
[
3.66605073,
6.35643868,
8.16861037
],
[
9.77971922,
7.61482519,
6.57764115
],
[
8.10007315,
9.89375002,
7.87564245
],
[
1.1310956,
6.44973958,
5.83389916
],
[
8.21302345,
8.7332096,
10.25356456
],
[
9.36173764,
1.30017703,
7.2123524
],
[
1.7010911,
8.84319858,
7.97460925
],
[
3.78133152,
6.1968078,
11.26575097
],
[
2.88050848,
0.15136609,
6.72692792
],
[
9.8776863,
4.43365082,
0.42588111
],
[
1.97045276,
3.70827347,
4.76450238
],
[
2.06243206,
4.17836714,
10.38958024
],
[
4.012557,
2.28251687,
10.7597723
],
[
8.80804967,
0.49355774,
1.12733747
],
[
5.56955083,
3.94243955,
0.73359694
],
[
8.46233011,
9.32949985,
1.40712527
],
[
11.14748155,
9.76624011,
11.08912247
],
[
2.90234925,
5.39148563,
2.14270375
],
[
2.36420248,
8.50954307,
10.95758038
],
[
6.73035829,
4.44575678,
5.41374967
],
[
9.93830756,
7.39839462,
3.52033434
],
[
8.38548154,
10.48200751,
4.1613352
],
[
1.0073079,
0.91817606,
10.06040738
],
[
3.0868042,
10.89497158,
10.25026279
],
[
10.03788015,
6.32869624,
9.05018121
],
[
9.79393724,
4.61355389,
6.05263983
],
[
8.48825949,
6.72202993,
1.23473493
],
[
6.01808209,
9.66034937,
1.26959381
],
[
6.31957765,
5.65070236,
2.79011429
],
[
5.38293703,
8.25446299,
4.0517057
],
[
2.20903702,
9.06798651,
5.33300555
],
[
9.26842779,
0.57554075,
9.86881413
],
[
6.71268792,
6.11537144,
10.99358308
],
[
4.39185327,
8.96140194,
6.92485314
],
[
0.15241158,
10.80306037,
8.21040701
],
[
4.72096835,
4.42414396,
9.53724009
],
[
1.93419265,
1.23229308,
3.85884003
],
[
1.53668413,
2.77098537,
7.71935378
],
[
0.51855084,
6.37799837,
0.48135875
],
[
3.42896174,
11.29626247,
1.38413716
],
[
5.9917802,
0.90708919,
2.63080426
],
[
4.4233296,
1.74504704,
5.02549513
],
[
6.69328358,
7.13107715,
8.39543308
],
[
6.47707065,
0.69979998,
9.93406351
],
[
3.67187434,
6.52689733,
4.92972473
],
[
0.35015643,
1.01588879,
6.09817964
],
[
1.7850834,
7.39027439,
3.08938258
],
[
8.83503031,
4.54780636,
2.78864938
],
[
10.7094487,
3.12615411,
9.50707958
],
[
2.77148919,
2.55414535,
1.79782813
],
[
7.77694438,
3.11618252,
0.01134734
],
[
0.12759499,
2.1704761,
1.10596983
],
[
4.17667915,
10.59952101,
4.05226255
],
[
7.92864118,
2.10945978,
5.19272112
],
[
5.2361338,
8.30106426,
10.53943655
],
[
6.62415621,
2.70345252,
8.24461409
],
[
4.08758922,
3.2268268,
7.06704581
]
] |
[
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_2909"
] | 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_4465736543695161335406643
|
4465736543695161335406643610673732303153971498469866120460346915781556368626632011373078967716725167138199093181292104950956885019191238449652931071322202
| 2025-04-16T21:51:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.107054
|
[
[
0.24796127,
0.08203486,
-0.802717
],
[
0.46546803,
0.12413298,
0.79852902
],
[
0.31897981,
-1.66896303,
-0.30925775
],
[
0.09850786,
-0.55814883,
0.70858385
],
[
-0.95687702,
-0.53147815,
-0.41438905
],
[
0.56318715,
-0.10373646,
-0.33622561
],
[
-1.44807262,
0.81498286,
0.2463741
],
[
-0.20288877,
-0.91435174,
1.00649043
],
[
1.36195825,
0.2991797,
-0.54147571
],
[
-0.2328257,
2.05004084,
0.30708791
],
[
0.13783026,
-0.78208431,
-1.03621622
],
[
-0.19560542,
-0.05096657,
-0.98404528
],
[
1.95119175,
-1.07923249,
0.56730237
],
[
0.52266548,
0.66942464,
-0.1267744
],
[
0.57195146,
-0.95674797,
-1.26015642
],
[
1.03687591,
-0.83962235,
-0.67092366
],
[
-0.79313352,
0.40394978,
0.93673878
],
[
0.27454213,
0.40321114,
0.60113413
],
[
-0.59635654,
0.4326755,
-0.37626739
],
[
-0.86990594,
0.45081876,
0.15222213
],
[
0.66040881,
0.60249585,
-0.44249824
],
[
-0.06206807,
0.4206041,
-0.05873993
],
[
0.12242416,
1.79012976,
0.85831477
],
[
-3.29168983,
-0.41463786,
0.58631315
],
[
0.93266757,
0.00826049,
0.52758817
],
[
0.67925053,
-0.02580654,
0.65915685
],
[
0.48947143,
0.70551352,
-0.75788354
],
[
0.21431748,
0.5951946,
0.84712205
],
[
0.57760309,
-0.56478331,
-0.07563524
],
[
-0.51311243,
-0.61050473,
-0.73068943
],
[
0.43479517,
0.15243733,
0.66145733
],
[
1.50218073,
-0.43830691,
0.42969134
],
[
0.24161762,
-0.49293419,
-0.34295786
],
[
0.28061372,
-0.61622214,
0.05091519
],
[
-1.29597403,
-0.54019067,
-0.99383164
],
[
0.49325028,
-0.02457778,
0.0627447
],
[
0.41819844,
-0.11853024,
-0.05341463
],
[
-0.02859277,
-0.86227117,
-0.26797893
],
[
-0.08940297,
-0.43896806,
0.15736718
],
[
-0.55710755,
0.39716252,
-0.69326972
],
[
-0.01474593,
1.26016211,
-1.14463914
],
[
0.65653204,
-1.17827889,
0.08710882
],
[
0.16365882,
1.18083918,
0.21934811
],
[
0.31008013,
0.54194489,
0.64487697
],
[
1.18388361,
-0.14569766,
-0.77640222
],
[
-0.46660419,
0.74977494,
-0.09578217
],
[
-0.54902301,
-0.50487095,
0.41731112
],
[
-0.76061772,
0.14854247,
-0.46061212
],
[
-0.28860847,
0.33759368,
0.42758617
],
[
-0.31140275,
-0.3674111,
-0.05550782
],
[
0.6753115,
-0.01840523,
0.62080172
],
[
-0.6930476,
0.07627801,
-0.08781857
],
[
0.43396571,
0.04693896,
0.76175708
],
[
0.3498386,
0.03871859,
-0.15663533
],
[
-0.42342764,
0.69999913,
-0.88397084
],
[
1.30903125,
-0.32210202,
0.41660171
],
[
0.1696061,
0.24247643,
-0.64062585
],
[
-0.23263742,
0.409704,
-0.5719071
],
[
-0.71920889,
0.70728634,
0.38364617
],
[
-0.65732237,
0.38999864,
0.19979232
],
[
0.20958158,
-0.00477045,
-0.38732587
],
[
-0.3022989,
0.05173727,
0.05546662
],
[
0.61780008,
0.46367042,
0.00254195
],
[
-0.49882546,
-0.43238354,
0.85199287
],
[
-0.41031554,
-0.09042328,
-0.03175993
],
[
0.77648441,
-0.46761002,
0.07809499
],
[
-0.15228219,
1.00510507,
0.28024302
],
[
0.38448387,
0.33049487,
0.15846277
],
[
-0.26935421,
-0.07608648,
-0.28967234
],
[
-0.05873169,
-0.32874323,
-0.04022958
],
[
1.09838199,
-0.74650881,
-0.8604657
],
[
-0.15677125,
0.49167766,
-0.32872725
],
[
-1.11232698,
-0.21879648,
-0.15231851
],
[
-0.16359262,
-0.31750026,
-0.28393628
],
[
-0.88415897,
0.34348377,
-0.18815599
],
[
0.48559308,
-0.1908245,
-0.72893858
],
[
0.03088905,
0.5435812,
0.81608145
],
[
-0.2358644,
-0.56172319,
0.64736231
],
[
0.23508741,
0.40359684,
-0.14321435
],
[
0.06683899,
-0.40645829,
0.01686942
],
[
-0.41042379,
0.5334893,
-0.26745605
],
[
0.3548745,
0.40500615,
0.88128867
],
[
-0.24914787,
-0.60028542,
0.07864434
],
[
0.83969967,
-0.58022445,
0.73558901
],
[
-0.51752275,
-0.22726513,
0.23743538
],
[
-0.32861546,
-0.16394986,
-0.06076899
],
[
-1.09769792,
-0.9743294,
0.10550848
],
[
-0.29606079,
-0.93929011,
-0.079193
],
[
0.02872873,
-0.58247435,
-0.2339665
],
[
-1.40477502,
0.42312675,
0.06364836
],
[
0.33514361,
-0.71462623,
-0.06606106
],
[
-0.13941238,
0.88929028,
0.2322335
],
[
-0.15197197,
0.17114121,
-0.27772303
],
[
0.00208914,
0.29907338,
0.39939714
],
[
-0.6215095,
0.30715252,
0.32680477
],
[
0.34909297,
-0.14935574,
0.21067714
]
] |
[
[
0.04457254480117302,
0.001747795463774627,
0.00048638412886769795
],
[
0.001747795463774627,
0.046649322290497876,
0.006413714865511537
],
[
0.00048638412886769795,
0.006413714865511537,
0.03355122306875195
]
] | true
| null | null | null | null | null | 3.369111
| 0.978149
| null |
CO_2958376015234271615661112
|
2958376015234271615661112810583013267375404176446353553667505682412493608594140048559726122096807494223640016312380045759092943166094453127542891024906916
|
8568433730525345037865664544015649481299424821865010852591364747314849824348501700790306415125047803466003321550084018754911258242922413313847494627655560
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28711737,
1.60844482,
8.32995779
],
[
1.04963692,
10.31356665,
6.33304917
],
[
1.91291507,
5.72843226,
3.9737031
],
[
2.24426875,
7.32863019,
0.75073141
],
[
0.02992418,
5.14135225,
10.19698874
],
[
9.15760235,
8.387459,
4.84657421
],
[
7.86495608,
0.44498568,
8.29173483
],
[
5.92176301,
2.58004062,
6.48751853
],
[
9.59196658,
2.40424893,
0.01355966
],
[
9.74544699,
0.52069643,
5.20854136
],
[
1.31345447,
10.02991967,
9.6628447
],
[
5.85164385,
6.43901559,
4.53988462
],
[
4.53064979,
10.7892655,
6.04438636
],
[
5.87159134,
2.46465696,
10.43212157
],
[
5.18251976,
6.52103837,
9.7970233
],
[
10.75765356,
5.97513618,
6.98247048
],
[
7.34969285,
4.72705538,
1.29403811
],
[
4.12138867,
0.86337253,
3.09645981
],
[
8.4475063,
7.70697783,
8.62203011
],
[
10.31883059,
5.83119729,
2.04488474
],
[
2.43521848,
2.12734563,
5.90685819
],
[
4.71775755,
10.16088282,
0.0821985
],
[
0.7936601,
2.50976931,
2.90150157
],
[
9.25637972,
10.35250179,
11.06590051
],
[
2.90666479,
7.66988568,
6.65114082
],
[
2.32707622,
1.2890786,
0.05290572
],
[
2.83956008,
4.28764236,
8.56860414
],
[
3.55888677,
4.22625806,
0.54239127
],
[
7.17491571,
8.0258621,
0.77699388
],
[
7.60595596,
11.04145848,
2.44677598
],
[
3.54678193,
8.51921896,
3.36518135
],
[
8.16017574,
4.06694848,
4.63070298
],
[
0.96342119,
5.37175929,
8.35670097
],
[
7.30970486,
7.68661489,
4.9552978
],
[
6.28495182,
0.37685962,
6.96021222
],
[
10.53036566,
9.94447559,
5.46688662
],
[
3.45934227,
8.87730982,
1.3765612
],
[
0.37306082,
4.73071244,
3.03425434
],
[
10.52307351,
1.67653407,
3.81022742
],
[
3.68959353,
6.193222,
8.19080462
],
[
9.47256263,
7.52779486,
6.757469
],
[
8.197884,
9.88938441,
8.54950002
],
[
1.12801827,
6.3048813,
5.84475843
],
[
8.39576866,
8.35026397,
10.54049269
],
[
9.36359534,
1.11326243,
7.24605045
],
[
1.76157923,
8.82694124,
7.78568389
],
[
3.67548971,
6.28725195,
11.15201609
],
[
2.90634291,
0.1140802,
6.85989086
],
[
9.95131309,
4.51842713,
0.30556468
],
[
2.21970583,
3.82232047,
4.79703462
],
[
1.88907871,
4.17574605,
10.39960134
],
[
3.83354522,
2.25146948,
10.65580974
],
[
8.76281711,
0.6051358,
1.08376413
],
[
5.45343562,
3.68427873,
0.95881833
],
[
8.7042175,
9.36465522,
1.59510586
],
[
11.05793663,
10.23075081,
10.86769512
],
[
2.96187867,
5.26395386,
2.20045466
],
[
1.70956571,
8.31209222,
10.53893114
],
[
6.50531612,
4.36541225,
5.74473265
],
[
10.18264315,
7.19454711,
3.67557446
],
[
8.37474498,
10.54444648,
4.2871331
],
[
1.05481509,
1.02199916,
9.89455884
],
[
2.98617297,
10.75438771,
10.40712643
],
[
10.05833124,
6.39713228,
8.91269881
],
[
9.65153305,
4.75419634,
5.88241627
],
[
8.29274837,
6.60637606,
1.63397552
],
[
6.23962535,
9.74665801,
1.43308626
],
[
6.57270214,
5.01204219,
3.2877518
],
[
5.36472081,
7.63739841,
3.09255995
],
[
2.30156955,
9.15337869,
5.19294238
],
[
8.85945603,
0.92650577,
10.04327778
],
[
6.51269268,
6.07675081,
0.01928765
],
[
4.6329894,
8.85930535,
6.6308292
],
[
0.18364239,
10.84771692,
8.13575263
],
[
4.81756512,
4.3372198,
9.75980822
],
[
2.13732108,
1.2876598,
3.9658362
],
[
1.47732102,
2.74534059,
7.61348456
],
[
0.35562668,
6.42113167,
0.46866909
],
[
3.45810565,
0.11543782,
1.40168391
],
[
6.06113359,
1.00166057,
2.67834487
],
[
4.60352339,
1.46746193,
5.19557514
],
[
6.76519858,
6.7763651,
8.40959015
],
[
5.85815743,
0.47729382,
10.65873525
],
[
3.62944245,
6.81012875,
4.77233212
],
[
0.50405037,
0.98097712,
6.04875697
],
[
1.83816496,
7.53491764,
2.85726749
],
[
9.04350516,
4.40554299,
2.75818819
],
[
10.61345217,
3.18125096,
9.57941729
],
[
2.55417798,
2.67784003,
1.64189532
],
[
7.75163326,
3.08951422,
0.04798858
],
[
0.00054574,
2.15833026,
1.11786076
],
[
4.3467927,
10.35544441,
3.9699145
],
[
7.94323478,
2.18711389,
5.19772991
],
[
5.42490588,
8.44796504,
10.54985249
],
[
6.70990743,
2.35490669,
8.4604357
],
[
3.98049426,
3.18169927,
7.09875994
]
] |
[
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_59"
] | 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_4466406246406602912423359
|
4466406246406602912423359917242066418548482796509384349191165867840445270505384333424837204492911847721065561536910899646295758110354430648754597886594871
| 2025-04-16T15:44:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.425188
|
[
[
0.17385207,
-0.65596934,
0.94448378
],
[
-1.01834631,
0.47276098,
-0.11229724
],
[
-0.14379861,
-0.70671536,
-0.84579757
],
[
0.26467175,
0.66230732,
0.51997497
],
[
0.00231112,
-0.31165073,
0.38496781
],
[
0.30171851,
0.87347163,
0.32514865
],
[
0.34681089,
-0.25819497,
0.02808828
],
[
0.53181388,
0.57429591,
-0.37346911
],
[
0.21198441,
-1.96681892,
-0.40899071
],
[
0.33929488,
-0.86082346,
0.33543261
],
[
-0.12583222,
0.62270057,
0.59068851
],
[
-1.09927022,
-1.31847583,
-0.766905
],
[
0.3607817,
0.22012456,
-0.17178176
],
[
-0.03134814,
0.70347535,
-0.58376077
],
[
0.36030408,
0.08997428,
-1.09505684
],
[
0.70462695,
1.11701634,
1.74930126
],
[
-0.26876113,
1.16938477,
-0.03901461
],
[
0.87365834,
-0.81466822,
1.79216318
],
[
-0.22886242,
0.54652964,
0.36734049
],
[
0.3774606,
0.08244895,
-0.7125107
],
[
-0.83690973,
1.19074983,
-0.49494238
],
[
0.59235823,
-0.68392231,
-0.65886905
],
[
-1.08885241,
1.96550267,
-0.31839971
],
[
-0.02322829,
-0.0462501,
1.29524561
],
[
0.51518525,
0.0755046,
0.20979886
],
[
-2.06156831,
-0.55967655,
0.68106912
],
[
0.91736916,
-0.79443711,
1.7955461
],
[
0.38522472,
-0.30172204,
0.57997434
],
[
-0.15896657,
0.15867418,
1.35504061
],
[
1.15572766,
0.65707656,
-0.90564783
],
[
-0.38912834,
0.67019097,
-1.17637739
],
[
-0.16849965,
-0.42583898,
-0.73686425
],
[
0.31965135,
0.33345543,
-0.92663624
],
[
0.71555082,
0.52079022,
0.63654213
],
[
-1.72022102,
0.38763315,
-0.67015593
],
[
-0.03181472,
-0.13018308,
0.35018938
],
[
-0.47792156,
0.17101165,
-0.19225046
],
[
-0.91736108,
0.37559174,
-0.28719619
],
[
-0.31032236,
0.0188061,
0.124438
],
[
0.177032,
0.53518922,
-0.63186009
],
[
-0.67344856,
0.7507387,
-0.28665594
],
[
0.34449383,
-0.97122264,
-0.20762008
],
[
-0.12130066,
-0.44101546,
0.14199818
],
[
-0.78438786,
-1.85723427,
-1.23253462
],
[
0.81749637,
0.31124088,
-1.04555135
],
[
0.46551796,
-0.29952138,
-0.96081881
],
[
0.02932852,
-0.6867077,
-0.0437811
],
[
0.2815367,
-0.00854434,
0.77591909
],
[
0.170069,
-0.1719213,
0.18371087
],
[
0.20773558,
-1.06961021,
0.86029157
],
[
0.23164805,
0.40021314,
-1.43561087
],
[
0.14617571,
-0.50888867,
-0.39923605
],
[
0.36967489,
-0.14290662,
0.05462655
],
[
-0.668434,
-0.27999912,
0.09451931
],
[
0.53844781,
0.18017495,
-0.73307679
],
[
-0.40793386,
0.23734288,
0.45292143
],
[
0.59144899,
0.03433757,
-1.25119905
],
[
0.27471601,
-0.34412042,
0.80870608
],
[
0.07538479,
-0.23193244,
0.59602755
],
[
0.67681888,
-0.22818566,
-0.20536171
],
[
0.72628822,
-0.3828252,
0.93445048
],
[
0.54189992,
-0.1798829,
0.17671874
],
[
0.01894785,
0.09033907,
-0.17282195
],
[
-0.35503337,
0.19957335,
-0.28482828
],
[
-0.48443621,
-0.96724144,
0.15892521
],
[
0.28080494,
-0.27503818,
-0.17182083
],
[
-1.65966529,
-0.76280152,
-0.52204926
],
[
0.44825173,
-0.40834504,
0.20842526
],
[
0.67740516,
1.88268271,
0.21630397
],
[
0.43267195,
-1.03325967,
-0.26719972
],
[
0.0306761,
2.10976069,
-0.26656782
],
[
-0.38482394,
1.33862967,
-1.2967191
],
[
-0.00946609,
-0.25882984,
0.23371926
],
[
-0.1190325,
0.26568783,
-0.2665119
],
[
-0.19086989,
-0.76251656,
0.24404165
],
[
1.96073626,
-1.28358866,
0.50971577
],
[
0.35974709,
0.41998556,
-0.53164896
],
[
-0.24360274,
0.21907647,
-0.11179986
],
[
-0.28892376,
0.46431234,
0.0030252
],
[
-1.11976574,
0.33559477,
-0.40617232
],
[
-0.86760235,
-0.0412237,
0.11687854
],
[
-0.20453946,
0.29366454,
0.79457812
],
[
0.46549089,
-0.29003475,
0.87539017
],
[
-1.32890385,
-0.80881723,
0.06374054
],
[
-0.34020098,
0.59908246,
-0.40344299
],
[
0.42295658,
0.21597572,
-0.77327513
],
[
-0.14274001,
-0.72092151,
0.46642998
],
[
-0.64351611,
-0.15914846,
0.8575683
],
[
-0.10372937,
-0.50824241,
-0.27753213
],
[
0.55513889,
0.75340665,
0.4191661
],
[
-0.20356553,
-0.21125506,
-0.1094192
],
[
0.43035896,
0.13207963,
0.67929365
],
[
0.21971964,
0.43081514,
-0.12430706
],
[
0.38381061,
0.24008749,
0.6170673
],
[
-0.33167017,
0.01626566,
0.32943737
],
[
0.0541926,
-0.12735546,
0.00960975
]
] |
[
[
0.024724978966563633,
-0.009318238873405486,
-0.0003636534714313065
],
[
-0.009318238873405486,
0.018594797148596614,
0.005236812496871007
],
[
-0.0003636534714313065,
0.005236812496871007,
0.027389013464750717
]
] | true
| null | null | null | null | null | 2.398311
| 1.033422
| null |
CO_5362886722389498263084310
|
5362886722389498263084310383603854168771310521490252367150989958436279369589800213986586801141761269575188463693234900632353472308835433119576962553874664
|
5779839235438829723100387149018430550503665498780771583098700175448326323403667527710075282856328207853400134901623768890620255551377999563697877012866976
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32190691,
1.5075912,
8.52746087
],
[
1.01109639,
10.34687259,
6.44089709
],
[
1.98615756,
5.66739328,
4.2570213
],
[
2.20417948,
7.01213181,
1.1068217
],
[
10.87291747,
5.29807269,
10.2220786
],
[
9.11904506,
8.64387122,
4.82401198
],
[
7.5439107,
0.26989891,
7.90253869
],
[
5.80028121,
2.41792845,
6.14249948
],
[
9.73739564,
2.56468081,
0.1338455
],
[
9.66047139,
0.77577436,
5.42580137
],
[
1.39069765,
9.97399009,
9.79105376
],
[
5.98227323,
6.50333946,
4.53983069
],
[
4.54846098,
10.27833504,
5.8282021
],
[
6.26903834,
2.86467758,
9.94174211
],
[
5.26854686,
6.42371809,
9.68573312
],
[
10.87209472,
5.92727902,
7.01042683
],
[
7.35791425,
4.90247138,
1.25407674
],
[
3.88621744,
1.01356816,
2.84815128
],
[
8.40985197,
7.90154985,
8.19720411
],
[
10.13272798,
6.04812228,
2.26893715
],
[
2.50609412,
2.00984029,
5.90636887
],
[
4.1747248,
9.50496412,
0.3438751
],
[
0.56773582,
2.8028452,
3.3044093
],
[
9.21581687,
10.61814963,
10.8935692
],
[
2.75587276,
7.62945538,
7.09912917
],
[
3.19276666,
1.25233596,
10.94673516
],
[
2.7796561,
4.19951748,
8.50460917
],
[
3.72039598,
4.29155581,
0.76971804
],
[
7.33160386,
8.17834018,
0.28460104
],
[
7.40754505,
10.9667291,
2.29783147
],
[
3.36391527,
8.42296094,
3.8447335
],
[
8.51069132,
3.85433404,
4.80627443
],
[
0.94017997,
5.22952505,
8.74618805
],
[
7.65983059,
7.3219146,
4.92392899
],
[
6.0214881,
0.18530648,
6.53780905
],
[
10.58738208,
10.21278271,
5.35014784
],
[
3.81196322,
8.17812708,
1.89289927
],
[
0.22396789,
4.90992453,
3.34306108
],
[
10.18464701,
2.36295747,
4.30247478
],
[
3.5037233,
6.14823552,
8.3284198
],
[
9.892187,
7.60025074,
6.63041363
],
[
8.04139797,
9.70368275,
7.36520527
],
[
1.26792803,
6.41903604,
6.10045813
],
[
8.4717895,
8.85648044,
10.07816645
],
[
9.3651748,
1.01572984,
7.47600839
],
[
1.50610023,
8.66580829,
8.20018197
],
[
3.58113211,
6.15260386,
11.2048527
],
[
2.84065463,
0.03763269,
6.29334861
],
[
9.54615123,
4.72563624,
0.4169259
],
[
1.91672542,
3.74563425,
4.81379703
],
[
2.74656656,
3.39765638,
10.49393753
],
[
5.01026481,
1.60588355,
10.53252235
],
[
8.64653411,
0.80598348,
1.10482078
],
[
5.64681859,
3.94049596,
0.8194286
],
[
8.57013476,
9.51468035,
1.25385095
],
[
11.03147488,
9.72578863,
10.69386717
],
[
2.76053657,
5.19088369,
2.34843231
],
[
2.25732006,
8.59167495,
11.13006837
],
[
6.55672759,
4.33988235,
5.19020108
],
[
9.99217187,
7.60185217,
3.50120644
],
[
8.31285878,
10.54248216,
4.06388202
],
[
1.40815943,
0.90122875,
9.92649038
],
[
3.4080884,
10.6500311,
10.13894371
],
[
9.84198247,
6.30978563,
8.87091157
],
[
9.77379137,
4.84461318,
5.90718493
],
[
8.39258109,
6.83946356,
1.42401571
],
[
6.18972717,
9.73194466,
1.21891786
],
[
6.09087559,
6.0045588,
2.6888238
],
[
5.19318823,
8.41776272,
4.66654164
],
[
2.19032185,
8.9846026,
5.51690841
],
[
10.15450791,
0.88997307,
10.21918062
],
[
6.74853553,
6.03692438,
11.07385986
],
[
4.26141592,
8.94028139,
7.19603377
],
[
0.27504717,
10.78825366,
8.22623926
],
[
5.10879781,
4.41702074,
9.37970143
],
[
1.80297039,
1.4251328,
3.77855532
],
[
1.56230965,
2.68777299,
7.78764809
],
[
0.34759845,
6.23115356,
0.63488686
],
[
3.55231982,
11.2240879,
1.21861785
],
[
5.92332784,
0.80228993,
2.83708979
],
[
4.4091535,
1.78238742,
4.84569164
],
[
6.77253084,
6.85957533,
8.21475144
],
[
7.49956208,
0.07712864,
9.76326044
],
[
3.80343014,
6.5371627,
4.92154582
],
[
0.41104167,
1.03084267,
6.2374358
],
[
1.63289286,
7.39027303,
3.20209767
],
[
8.68594679,
4.68952601,
2.97099171
],
[
10.7142786,
3.33999542,
9.67137971
],
[
3.28474788,
2.44286786,
1.53674213
],
[
7.78109836,
3.03937949,
11.15231372
],
[
11.22618557,
2.63869348,
1.46947553
],
[
3.68348283,
10.43877677,
3.82107105
],
[
7.83720264,
1.97763842,
5.41492069
],
[
5.37651272,
8.28012635,
10.48183405
],
[
6.70985406,
2.30255034,
8.00279434
],
[
3.96752487,
3.15296175,
7.01777099
]
] |
[
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_4970"
] | 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_4461122582038907121569254
|
4461122582038907121569254574739704043595049411362929188989382970984625224807102067130950544068271020804271867058437971414518373659223977847520316617050406
| 2025-04-16T18:22:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.849311
|
[
[
-0.47358779,
0.07171205,
-0.3431643
],
[
-0.70450062,
0.02556385,
-1.20369381
],
[
0.30065262,
-1.23201558,
-0.49342653
],
[
0.18057806,
0.29337191,
-0.34361445
],
[
-0.50193076,
-0.5826029,
0.13433253
],
[
-0.71591041,
-0.53355762,
0.02388027
],
[
0.38015625,
0.42639669,
-1.26535276
],
[
0.54296436,
-0.17439599,
1.64906546
],
[
0.20362008,
1.14262008,
1.49937501
],
[
0.79451842,
-0.86350096,
-0.32483457
],
[
-1.20085708,
0.9278091,
0.659012
],
[
0.85859255,
-0.11004014,
0.13433694
],
[
1.14419803,
-0.44189418,
0.72751019
],
[
0.28865124,
0.22669385,
0.0257205
],
[
1.10427236,
0.94912066,
-0.01039448
],
[
-0.55907647,
-0.34383231,
0.4630112
],
[
0.24244339,
1.13996305,
1.33222966
],
[
-0.65467767,
-0.2539639,
1.27774523
],
[
-0.34434833,
-0.53406619,
-0.04967689
],
[
-0.5627369,
-1.3717525,
-0.18384747
],
[
0.66173712,
-1.15347204,
-0.90417992
],
[
0.6187112,
-1.51084919,
-0.29100841
],
[
-0.0705502,
-0.30876631,
0.67102142
],
[
0.57523811,
-0.62163871,
0.22401346
],
[
-0.07243066,
1.10967329,
-0.71722362
],
[
0.11130499,
0.66579698,
-0.06538312
],
[
0.50801394,
0.58912803,
1.2469476
],
[
0.89255287,
0.63020582,
0.6073388
],
[
-0.07724407,
0.52419788,
-0.20303971
],
[
0.57847624,
-0.90708842,
0.2450904
],
[
0.41656699,
1.27578778,
0.82277597
],
[
0.25427757,
1.2815068,
-0.14287165
],
[
-0.09100514,
-0.68307742,
0.55151309
],
[
0.46830833,
0.70588502,
-0.62577493
],
[
-0.88096928,
0.51895776,
-0.43249413
],
[
-0.24194531,
0.26007131,
0.13715604
],
[
-0.4518621,
-0.48612951,
-0.01294421
],
[
-0.27015531,
0.76586541,
0.28793971
],
[
0.24104053,
0.50806585,
-0.44107615
],
[
0.04484899,
0.70051163,
0.00714488
],
[
0.15826418,
-0.43494582,
-0.00624269
],
[
0.55335966,
-1.4513746,
-0.29386046
],
[
0.6112788,
0.05737609,
-0.78733954
],
[
0.23500187,
-0.25710685,
0.36919783
],
[
0.65816658,
0.00448764,
0.82598769
],
[
0.34916258,
-0.23938271,
-0.39145058
],
[
-0.89629654,
0.03983475,
0.46838501
],
[
0.67669877,
0.57477243,
-0.0394064
],
[
-0.35492038,
0.64012294,
-0.4999069
],
[
-0.02808013,
-0.17148146,
0.61827885
],
[
-0.39645247,
-0.02555733,
-1.06239464
],
[
-0.14059402,
-0.42386242,
0.55500816
],
[
0.42036182,
0.62213888,
-0.34908515
],
[
-0.62455055,
-0.28658933,
-0.64738296
],
[
-0.2820243,
-0.80866925,
0.1957456
],
[
0.13962654,
-0.12118072,
-0.24983724
],
[
-0.09221752,
0.17172113,
-1.08406581
],
[
0.55560462,
-0.38878947,
0.50483797
],
[
-0.30086068,
-0.73921057,
-0.74125321
],
[
0.06799958,
0.31772825,
0.4159691
],
[
-0.10177785,
0.10843816,
0.32811161
],
[
-0.16543673,
-0.03604724,
-0.78023019
],
[
-0.03685433,
-0.41496831,
0.12239042
],
[
0.36610727,
-0.09101052,
-0.78544093
],
[
0.18789302,
0.07891155,
0.15661194
],
[
1.2251031,
-0.2669182,
0.41470518
],
[
-0.3288681,
-0.42198843,
-0.06801465
],
[
0.41652207,
-0.72275976,
0.29444142
],
[
-0.28018494,
-0.17268765,
0.1183953
],
[
0.02902842,
-0.91223257,
-0.31981103
],
[
0.33257335,
-0.4229742,
-0.00484679
],
[
0.05723486,
-0.26757188,
-1.2969827
],
[
-0.39449723,
0.28430962,
0.05396637
],
[
-0.54552032,
0.19133086,
0.17312051
],
[
0.72068472,
-0.61910012,
0.3040837
],
[
0.2442255,
0.92258173,
-0.0528869
],
[
-1.49974384,
-0.23447533,
0.43453462
],
[
0.69985452,
1.29127757,
-0.32105527
],
[
0.19016168,
0.25974927,
0.72756036
],
[
-0.30971662,
0.09172244,
0.13689909
],
[
-0.21103573,
-0.18965714,
-0.41845155
],
[
-0.21364259,
-0.41192969,
0.64599711
],
[
-0.62862645,
-0.04726511,
0.74635444
],
[
-0.9440102,
0.43497113,
0.30566435
],
[
-0.30714547,
0.32465752,
0.59246058
],
[
-0.87953875,
0.42429185,
-0.84979778
],
[
0.06089294,
-0.00499391,
0.37698236
],
[
0.61966984,
0.22119445,
-1.38432803
],
[
-0.22385198,
-0.9248528,
-0.32303952
],
[
-0.12621415,
-0.36013277,
-0.22765122
],
[
-0.27666769,
-0.28187432,
-0.16052643
],
[
0.3742027,
0.36690182,
-1.00020288
],
[
-0.54239711,
-0.82242897,
-0.03329097
],
[
-1.41253297,
0.94677372,
0.21816545
],
[
-1.37501101,
1.48087001,
-0.31596035
],
[
0.43785109,
0.50080617,
-0.2405274
]
] |
[
[
0.05437621953096471,
0.0005173624363499389,
-0.00043355701299220957
],
[
0.0005173624363499389,
0.028018371125391475,
0.0068668688877175765
],
[
-0.00043355701299220957,
0.0068668688877175765,
0.03534629557989866
]
] | true
| null | null | null | null | null | 2.045351
| 0.967758
| null |
CO_1038555631535465859481032
|
10385556315354658594810325532065421148613211576079963716474421852426565757893180117366975718200126520128998212084830346247160177833698768367712974605572683
|
8340529435127925232147007712221364214413214173351940673631003491906713263458132091994156129830900407498012337457199073449960238487327979865397495138898081
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25279392,
1.43559836,
8.47988729
],
[
1.07134898,
10.30374178,
6.50033769
],
[
1.87237068,
5.6686597,
4.19860636
],
[
2.38876925,
7.00389172,
1.13569336
],
[
11.31589352,
5.06040555,
10.27634047
],
[
9.29002124,
8.59117238,
4.75676339
],
[
7.52887808,
0.55161443,
8.31580457
],
[
5.93361791,
2.62041223,
6.0740111
],
[
9.6577557,
2.34699753,
11.29836602
],
[
9.62478818,
0.72324048,
5.31875999
],
[
1.45501007,
9.7725253,
9.74556312
],
[
6.01817012,
6.49246377,
4.40811967
],
[
4.42342544,
10.66107537,
6.03506543
],
[
6.01332096,
2.70409513,
10.07310531
],
[
5.17377743,
6.41915897,
9.63329814
],
[
10.86848796,
6.11287497,
7.15321996
],
[
7.22995864,
4.78357307,
1.12990679
],
[
3.93519248,
1.04414095,
2.96630853
],
[
8.36897359,
8.0519485,
8.36711668
],
[
10.19874777,
5.98267475,
2.04156314
],
[
2.36090354,
2.14882091,
5.97316937
],
[
4.26229849,
9.74157172,
0.21554709
],
[
0.72222275,
2.67769739,
3.04217619
],
[
9.22250935,
10.42914745,
10.98012403
],
[
2.97514218,
7.50377542,
6.87278898
],
[
2.56459709,
1.21788676,
11.21596087
],
[
2.87117293,
4.1065916,
8.54471193
],
[
3.57717346,
4.17156929,
0.6178701
],
[
7.17127802,
8.07971735,
0.52899385
],
[
7.40361936,
11.13551777,
2.26394286
],
[
3.59838272,
8.48742292,
3.76368574
],
[
8.70106947,
3.82328586,
4.73991396
],
[
1.01572927,
5.27574611,
8.37516406
],
[
7.71826977,
7.33438447,
5.08991903
],
[
6.10582675,
0.2824899,
6.76414924
],
[
10.65136368,
10.10137424,
5.40387053
],
[
3.73435364,
8.55649828,
1.74250559
],
[
0.29345214,
4.73106083,
3.10555018
],
[
10.27456875,
2.2955727,
4.24142085
],
[
3.59159892,
6.09242298,
8.14420028
],
[
9.77738635,
7.86905828,
6.76463199
],
[
7.97258058,
9.99010797,
8.15982033
],
[
1.20211636,
6.48638116,
6.01451646
],
[
8.30683474,
8.67546786,
10.30457201
],
[
9.2727124,
1.11832969,
7.19310032
],
[
1.70617682,
8.70591478,
8.01033314
],
[
3.8165969,
6.15290579,
11.26162202
],
[
2.76458451,
0.12458178,
6.74255545
],
[
10.06475317,
4.37002802,
0.53338428
],
[
2.00795607,
3.71095336,
4.72839736
],
[
1.9926997,
4.15539477,
10.64990851
],
[
3.91464532,
2.33671529,
10.30735013
],
[
8.65220818,
0.71975302,
1.01914592
],
[
5.54761817,
3.67931956,
0.81022232
],
[
8.51769049,
9.56649333,
1.33739392
],
[
11.03826491,
9.82235074,
10.84689734
],
[
2.92744817,
5.22322072,
2.28824962
],
[
2.29746145,
8.47877099,
10.96220045
],
[
6.72334654,
4.45807427,
5.45648859
],
[
10.16920755,
7.43049588,
3.44488259
],
[
8.47526359,
10.58630226,
4.02857858
],
[
0.90407485,
0.93082086,
10.26964414
],
[
3.17908781,
10.86322187,
10.11272056
],
[
10.0411979,
6.33672821,
9.12609985
],
[
9.86332134,
4.79980934,
6.06360446
],
[
8.41830246,
6.65416456,
1.24040401
],
[
6.08324593,
10.00464571,
1.13713198
],
[
6.1202632,
5.89058374,
2.57971807
],
[
5.542532,
8.31541994,
3.83009798
],
[
2.34420469,
9.12053818,
5.43355271
],
[
9.36534021,
0.86319601,
9.79047697
],
[
6.53308565,
6.12366093,
11.17389096
],
[
4.53106626,
8.78919084,
6.77454761
],
[
0.33381899,
10.78505669,
8.29177879
],
[
4.82351223,
4.42314594,
9.45850809
],
[
1.92166737,
1.19629988,
3.8974925
],
[
1.67504242,
2.58027401,
7.88035962
],
[
0.44016179,
6.2211013,
0.68472816
],
[
3.39213889,
11.29371286,
1.26789596
],
[
5.89923125,
1.05245832,
2.61162277
],
[
4.41722648,
1.75613334,
4.99014432
],
[
6.71168481,
7.07988536,
8.31130935
],
[
6.55126471,
0.78737469,
10.00620239
],
[
3.86612675,
6.53090188,
4.94086905
],
[
0.41621327,
1.02325991,
6.20035293
],
[
1.96986702,
7.38593642,
3.16547331
],
[
8.64611299,
4.52021335,
2.8448716
],
[
10.68321535,
3.11443187,
9.74718732
],
[
2.89726443,
2.54183228,
1.73182454
],
[
7.78836672,
3.27330062,
11.05423742
],
[
11.26449769,
2.11970057,
1.36747717
],
[
3.99856195,
10.54561354,
4.08983814
],
[
7.83529758,
2.10811576,
5.20769459
],
[
5.50750341,
8.29112825,
10.5818937
],
[
6.81100362,
2.48074606,
8.07409868
],
[
3.93697202,
3.1458903,
7.04757835
]
] |
[
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_2175"
] | 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_4461605696503355805284498
|
4461605696503355805284498383898548003359589097393295741314003660508919623823000949439767275041673477052305452949755165079005815214991031763272620556474985
| 2025-04-16T15:45:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.37421
|
[
[
0.47266052,
-0.38983123,
0.34435977
],
[
0.40691845,
0.50510584,
-0.35221182
],
[
0.08874287,
-0.70752107,
0.876643
],
[
-1.12324817,
1.46393087,
0.2707876
],
[
-0.32220111,
0.09565292,
-0.90847224
],
[
1.60393661,
0.96185082,
0.95119311
],
[
0.57731651,
-0.27386817,
-0.16588049
],
[
-1.05758972,
-0.23712167,
0.36957933
],
[
-0.18722804,
0.78218587,
0.22633041
],
[
0.7669006,
-0.02786142,
-0.08748924
],
[
0.95763667,
-0.18818743,
1.53884911
],
[
-0.78427182,
-0.06540457,
-0.70245419
],
[
-0.3122274,
0.37095818,
0.28830692
],
[
-0.64798043,
0.6094483,
0.6044271
],
[
-1.19726353,
0.40159826,
-1.27146826
],
[
-0.21209126,
0.50372988,
0.39400298
],
[
0.53215485,
-0.70740482,
-0.49735055
],
[
-1.57768805,
-0.41170309,
-0.84100312
],
[
0.56855262,
-0.51468953,
-1.47023797
],
[
0.05898305,
-1.09435865,
-0.95283981
],
[
-1.36203021,
0.6874606,
0.16767359
],
[
-0.23291606,
0.26392941,
0.4535655
],
[
0.32519187,
0.15885577,
-0.93256734
],
[
-0.35736291,
0.44179533,
1.16552053
],
[
0.20011763,
-0.21894026,
-0.35397963
],
[
-0.38101358,
0.01211871,
-1.08898135
],
[
-0.75801058,
0.27802337,
1.03630241
],
[
-0.09255736,
-0.6694117,
-0.55223316
],
[
-0.11311326,
0.66312399,
0.2221141
],
[
1.31477629,
-1.86557524,
-0.60615742
],
[
-0.45438303,
-0.36998409,
-0.10878748
],
[
-0.04912089,
0.2825145,
-1.24965711
],
[
0.07505624,
-0.21833157,
0.09232955
],
[
-0.33389017,
0.15563332,
0.29676871
],
[
0.17399674,
0.14706148,
0.15250666
],
[
-0.37649585,
0.61313976,
0.00153135
],
[
0.35212752,
0.0233206,
-0.63064076
],
[
-0.69716047,
0.09697709,
0.19703598
],
[
0.000198,
0.21643238,
-0.55799705
],
[
-0.17686458,
0.83294398,
-0.63727007
],
[
-0.76014004,
-0.69908231,
0.49826263
],
[
-0.23359685,
0.2741023,
-0.18289017
],
[
0.07067746,
0.20814818,
-0.33929767
],
[
0.0360407,
-0.57731726,
0.21916128
],
[
-1.05839675,
-0.47868451,
1.22181784
],
[
0.45475339,
-0.70250722,
0.11233875
],
[
1.24144021,
-0.74339022,
-0.40547437
],
[
-0.24535359,
0.61171534,
-0.15635213
],
[
0.19552525,
-0.78690123,
-0.15259166
],
[
0.22743667,
-0.03527745,
0.6902007
],
[
-0.16128624,
0.49826805,
-0.40147514
],
[
-1.29991182,
-0.50704255,
0.22377421
],
[
-0.32310035,
-0.20715901,
-0.38660984
],
[
0.42488096,
0.3056277,
0.74768717
],
[
0.33638344,
-0.02668396,
0.03608596
],
[
0.62494488,
0.00890946,
-0.34253119
],
[
0.71653718,
-0.00440597,
-0.39443854
],
[
0.29387583,
-0.0907399,
-0.13402171
],
[
-0.7226896,
0.37553782,
0.17885469
],
[
0.07218172,
0.06612246,
0.40213279
],
[
-0.41317434,
-0.46493403,
0.09911228
],
[
-0.68523388,
-0.15964051,
-0.64509255
],
[
0.19277411,
-0.03026813,
-0.16131484
],
[
-0.72786886,
0.0336806,
-0.24936072
],
[
1.09321291,
0.99013749,
0.78654566
],
[
0.2439476,
0.01007151,
-0.34187937
],
[
-0.31831719,
0.36448623,
-0.00978742
],
[
-0.08602683,
0.16459515,
0.15000228
],
[
0.24127754,
-0.27262334,
0.65690922
],
[
0.26442991,
-0.48616702,
-0.22102688
],
[
-0.36938107,
0.59016394,
-0.41127184
],
[
1.2846177,
-0.82528619,
1.5618149
],
[
-0.07175557,
-0.71386197,
-0.08476335
],
[
-1.29968335,
0.24689889,
-0.66367726
],
[
0.52304785,
0.79177835,
-0.11638626
],
[
0.45022939,
-0.35428179,
0.85524877
],
[
0.41041286,
0.32815849,
-0.32725964
],
[
0.8546306,
-0.03083049,
0.53087961
],
[
1.0430483,
-1.59569596,
0.75466811
],
[
-0.80535694,
1.30479438,
0.17187169
],
[
1.62239337,
0.15775787,
-0.08950883
],
[
-1.20424709,
-0.13912962,
0.57366461
],
[
0.23151009,
-1.18320058,
-0.25569236
],
[
0.73038527,
0.14211412,
-0.27511871
],
[
0.70108093,
-0.43117666,
-0.60261885
],
[
0.02857481,
1.26472776,
0.0665819
],
[
-0.67242958,
-0.27246172,
0.11418886
],
[
0.10097009,
-0.02324103,
0.19217945
],
[
0.40442197,
1.11769663,
1.15543925
],
[
0.68354338,
0.06960814,
0.33484901
],
[
-0.55607099,
1.0019544,
0.0774646
],
[
-0.23836867,
-0.4493071,
-0.06842468
],
[
-0.37670927,
-0.74356117,
0.401411
],
[
-0.76981829,
0.74098676,
0.36972989
],
[
0.56167644,
-0.59819658,
-0.38201921
],
[
1.25933362,
-0.65127494,
-1.0612904
]
] |
[
[
0.037846979666775075,
0.0030730830022607206,
0.0009126614575550797
],
[
0.0030730830022607206,
0.039145896635717534,
0.003001580822967405
],
[
0.0009126614575550797,
0.003001580822967405,
0.03072522012923883
]
] | true
| null | null | null | null | null | 2.361448
| 0.978016
| null |
CO_5737891538423001999785224
|
5737891538423001999785224035600217127949823889702185128140209373756281849747349077508728719713815238968019096506590980950289445521149543543367061794296510
|
13154174638894359216499283008284313342403986671890654140640920703403045470431134450185505471488392694860853451249290743666922850251273605986140469302692410
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00828938,
1.55057234,
8.3294841
],
[
0.99870345,
10.23404918,
6.37545012
],
[
1.94463294,
5.62578483,
3.94485908
],
[
2.18926979,
7.18892595,
0.83863615
],
[
11.27865215,
5.05796743,
10.33285975
],
[
9.08129431,
8.42351224,
4.70659058
],
[
7.82194525,
0.47134694,
8.20417621
],
[
5.7620322,
2.60670835,
6.51258041
],
[
9.68531721,
2.34226121,
0.01719701
],
[
9.74263545,
0.61371023,
5.18506529
],
[
1.27863366,
9.81221691,
9.6502331
],
[
5.73683323,
6.39539886,
4.44132761
],
[
4.58732542,
10.64131731,
5.9903077
],
[
5.85784304,
2.54528417,
10.34650517
],
[
5.30336925,
6.47908549,
9.7087491
],
[
10.91424575,
5.87763622,
7.01565587
],
[
7.12208035,
4.77871586,
1.38846947
],
[
4.20805906,
1.19833682,
3.07859072
],
[
8.64125318,
7.87424393,
8.55700947
],
[
10.14870084,
5.91184965,
2.16745519
],
[
2.43235879,
2.00997726,
5.90030529
],
[
4.74603317,
10.2921768,
11.28576009
],
[
0.86967855,
2.5683347,
3.02143359
],
[
9.31260126,
10.35098737,
11.12105141
],
[
2.91813142,
7.54358916,
6.7584873
],
[
2.32408261,
1.32718441,
0.15109339
],
[
2.87249781,
4.23666924,
8.5988324
],
[
3.53020476,
4.30173406,
0.53862204
],
[
7.16478539,
8.09365972,
0.60504414
],
[
7.56021381,
11.15594337,
2.39278331
],
[
3.39674775,
8.81081646,
3.37235035
],
[
8.48795518,
3.83723243,
4.8551977
],
[
0.95613175,
5.18427935,
8.38195816
],
[
7.44563035,
7.32658872,
4.77003822
],
[
6.1422465,
0.43516217,
6.76930804
],
[
10.63296245,
9.93439093,
5.34748766
],
[
3.16557551,
8.96279661,
1.42935079
],
[
0.30825058,
4.73878486,
3.02970722
],
[
10.63761527,
1.86071598,
3.98940325
],
[
3.63026067,
6.18483303,
8.20744909
],
[
9.76853424,
7.64612727,
6.54912897
],
[
8.21487187,
9.88878496,
8.10094791
],
[
1.18851014,
6.37147504,
5.91792818
],
[
8.40175078,
8.65318592,
10.4038736
],
[
9.38127794,
1.17064887,
7.13161927
],
[
1.61965553,
8.80233017,
7.74430757
],
[
3.63548552,
6.34753728,
11.18996896
],
[
2.90022462,
0.03548483,
6.66770972
],
[
9.92008953,
4.37709982,
0.47737313
],
[
1.99458029,
3.60085142,
4.60213903
],
[
1.84113421,
4.18514776,
10.61928825
],
[
3.7883649,
2.38377881,
10.51148802
],
[
8.94739227,
0.70654967,
1.20940546
],
[
5.41880004,
3.67274558,
0.78945423
],
[
8.5350911,
9.44450499,
1.45269363
],
[
11.12052141,
9.97606556,
11.03012202
],
[
2.72339819,
5.28048197,
2.08923404
],
[
1.57996709,
8.05564409,
10.50032162
],
[
6.68744444,
4.17130656,
5.66888187
],
[
10.10386199,
7.42067328,
3.44325963
],
[
8.48384323,
10.54781113,
4.10938887
],
[
1.07035187,
1.04313217,
9.95961391
],
[
2.96031882,
10.64324798,
10.39414118
],
[
10.17900059,
6.43340554,
8.99246451
],
[
9.81706142,
4.4282567,
6.1212551
],
[
8.17895674,
6.58958147,
1.57045321
],
[
6.16543503,
9.8128687,
1.40214865
],
[
6.06496321,
5.10829591,
3.02397311
],
[
5.05469467,
7.78422124,
3.22001377
],
[
2.35607783,
9.13949195,
5.21069126
],
[
9.07116037,
0.67091744,
9.8987169
],
[
6.39884791,
6.13834732,
11.24816897
],
[
4.54001332,
8.86117643,
6.76400762
],
[
0.27414206,
10.78956574,
8.21157531
],
[
4.70998661,
4.41766244,
9.69539235
],
[
2.1278379,
1.18796609,
3.79437636
],
[
1.57848213,
2.6595368,
7.76088803
],
[
0.07815385,
6.39001778,
0.57639624
],
[
3.7685119,
0.40621596,
1.24299962
],
[
6.15877518,
1.04715291,
2.79600317
],
[
4.33250965,
1.75861916,
5.139449
],
[
7.07119356,
6.82862775,
8.47752112
],
[
5.84894821,
0.55307311,
10.54948099
],
[
3.70113767,
6.3484202,
5.14910189
],
[
0.41778751,
1.00218117,
6.22249167
],
[
1.87884632,
7.38488968,
3.00370942
],
[
8.79537111,
4.47266696,
2.94102256
],
[
10.50382256,
3.06991761,
9.60204138
],
[
2.76456672,
2.62556129,
1.67307085
],
[
7.66920216,
3.0362284,
11.28268774
],
[
0.35145525,
1.76549189,
1.13528923
],
[
4.37460505,
10.64084906,
3.96326825
],
[
8.168822,
1.96249217,
4.89634017
],
[
5.59089774,
8.44974094,
10.49058069
],
[
6.53038899,
2.46464518,
8.3968214
],
[
3.91089706,
3.27799876,
7.16349145
]
] |
[
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_569"
] | 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_4459880091607972658554768
|
4459880091607972658554768417882013360357878779348682033815664273394212295863357971280660734382327643594401416913677733463000594065406810854549126917112020
| 2025-04-16T16:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.089221
|
[
[
-0.64756507,
-0.01652734,
0.21529011
],
[
0.23092249,
1.11747038,
-1.17799689
],
[
-0.32701648,
-0.4400313,
1.28488921
],
[
0.59283852,
0.19396817,
-0.37225322
],
[
-0.45929548,
-0.38390001,
-0.19833469
],
[
1.16662109,
-0.70994834,
-0.14176471
],
[
-0.49995442,
0.10731105,
-0.63187378
],
[
-0.67418106,
-0.11216694,
-0.93768113
],
[
0.34751801,
0.50786034,
-0.51544028
],
[
0.52798485,
-0.76030409,
0.0806256
],
[
0.26763618,
-0.54777975,
-1.07754627
],
[
-1.22311646,
0.68572334,
0.72916613
],
[
0.69773283,
-0.27040022,
-0.10447477
],
[
0.22883429,
0.62285061,
1.08373011
],
[
-0.47161672,
0.60424162,
-0.32487422
],
[
-0.90495164,
-0.54419194,
-0.36753393
],
[
0.35902394,
1.59391755,
0.46379089
],
[
-0.09601165,
0.14065945,
1.06364178
],
[
1.59121474,
0.22387267,
-1.28067977
],
[
-0.25801944,
-0.12082647,
0.90743849
],
[
-0.22113316,
0.44649637,
-0.18081128
],
[
-1.72217854,
0.29530226,
1.3990393
],
[
0.47717007,
-1.05496453,
0.04620641
],
[
-0.02469094,
-0.85287906,
0.779127
],
[
0.86516319,
-0.55649968,
-0.17742124
],
[
-0.53849384,
0.6870408,
0.20526617
],
[
0.23320417,
0.01905558,
-0.43599676
],
[
-0.65303196,
0.72913972,
0.12420478
],
[
0.27655117,
-0.47926337,
-0.62467767
],
[
1.6892076,
0.15787793,
1.01893141
],
[
-1.05541878,
-0.1811142,
-0.14898074
],
[
1.14028207,
0.60916834,
0.21344423
],
[
0.51355078,
-0.14029277,
-0.31638231
],
[
0.29155556,
0.16136142,
-0.38443324
],
[
-0.61303872,
0.33166038,
-0.38801687
],
[
0.17488665,
0.09942891,
0.71318575
],
[
1.23018698,
0.47548606,
-0.18655128
],
[
-0.00201805,
0.7745276,
-0.59970912
],
[
-0.36829948,
0.54962467,
-0.30948547
],
[
-0.59145186,
-0.94797548,
0.07242284
],
[
-0.24469618,
0.39750911,
0.83555279
],
[
0.19287762,
-0.66896466,
0.15053432
],
[
-0.07237535,
-0.10802595,
0.65814371
],
[
0.33669024,
0.25434662,
0.63313352
],
[
-0.03576219,
-0.52946334,
0.51323578
],
[
-1.02657288,
0.68875891,
0.55332189
],
[
-0.14176794,
-0.20627326,
0.15576788
],
[
-0.97157106,
-0.36277729,
0.16723203
],
[
1.44025782,
0.81299262,
-0.78799511
],
[
0.07780378,
-0.39476419,
-0.48497655
],
[
-0.19827684,
-0.19008376,
0.39920468
],
[
-0.07345462,
-0.55595998,
-0.01392423
],
[
-0.19485487,
1.04965717,
0.08782106
],
[
-0.39348277,
-0.7219667,
0.07183185
],
[
0.14362089,
0.20968788,
-0.25130842
],
[
-0.25158022,
0.22507032,
-0.22945406
],
[
0.46422053,
-1.1485027,
-0.5233248
],
[
0.09227165,
0.90657953,
-0.85742069
],
[
-0.60681011,
-0.28299511,
0.16202769
],
[
0.31316216,
0.02382098,
-0.0772755
],
[
-1.15481201,
0.57973305,
-0.94876491
],
[
0.49838546,
-0.45077699,
0.34595061
],
[
0.33876981,
0.18660902,
0.1265609
],
[
-0.20762045,
0.09457476,
-0.14785789
],
[
0.25239394,
0.61452459,
-0.03328974
],
[
0.03898028,
-0.59141762,
-0.21380515
],
[
-0.25456195,
0.31116206,
-0.05935615
],
[
0.29270452,
-0.1144383,
-0.72110703
],
[
1.1302456,
-0.55796512,
-0.45022268
],
[
-0.04117487,
0.04858525,
0.15106731
],
[
0.30163925,
0.74033978,
0.31759931
],
[
0.16590554,
0.00016802,
0.45351978
],
[
0.20636569,
0.67081497,
-0.66652307
],
[
0.05865753,
-0.4810086,
0.35752393
],
[
0.14941651,
-0.21521388,
0.26889698
],
[
0.86492033,
0.6316206,
0.76878914
],
[
0.78225145,
0.16558834,
0.00811289
],
[
-1.9412531,
-1.00322844,
-0.20106203
],
[
-0.23819205,
0.2523212,
-0.69278507
],
[
-0.78706775,
0.41125605,
-0.18041318
],
[
0.06325489,
-0.10905114,
-0.03702898
],
[
-0.94059449,
-0.81989893,
0.03141894
],
[
0.21479549,
-0.10288075,
0.27804273
],
[
0.39243518,
0.09425719,
-0.07360164
],
[
0.61367455,
-0.45810159,
0.92861215
],
[
-0.49048717,
0.41838644,
-0.32168009
],
[
-0.63228675,
-0.4635142,
0.72575677
],
[
-0.67455154,
0.40837142,
1.56627908
],
[
0.6535108,
0.12920533,
-0.79702899
],
[
-0.57394571,
-1.50129679,
-1.16793915
],
[
-0.51714236,
-0.05995284,
0.17106787
],
[
-0.24507853,
0.18370177,
0.63727975
],
[
-0.31236444,
-0.38211344,
-0.02663031
],
[
1.36112763,
-1.21632656,
-0.68146049
],
[
0.70523169,
0.1852709,
-0.20797939
],
[
-0.33568177,
0.01844969,
-0.10670879
]
] |
[
[
0.04432691279975018,
-0.0005260608031960618,
0.0013019465225740487
],
[
-0.0005260608031960618,
0.03459964596307758,
0.00587521566461245
],
[
0.0013019465225740487,
0.00587521566461245,
0.03333459247041835
]
] | true
| null | null | null | null | null | 2.238395
| 0.944102
| null |
CO_9920732171658330685985673
|
9920732171658330685985673502896613547298422822476915954461179365178644525912748338769092339855588428774253156856297610341018128868218911159914903824572091
|
11749426138832833458430726065311476938834468697647858948504324721396767817210432087462282114942638481645443268088141402730889928417902146141433390805041223
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00147896,
1.55266967,
8.23504889
],
[
0.93060344,
10.23119504,
6.46299243
],
[
2.04144282,
5.6443526,
3.99287644
],
[
2.30723953,
7.08822731,
1.10170402
],
[
11.27374872,
5.09369042,
10.17935724
],
[
9.08585559,
8.56136818,
4.80968293
],
[
7.76712291,
0.47173011,
8.34870672
],
[
5.92541985,
2.61497393,
6.40869035
],
[
9.75697821,
2.3129596,
11.32502797
],
[
9.65142327,
0.75609199,
5.2581435
],
[
1.30969691,
10.02497919,
9.8306204
],
[
6.03341109,
6.38882013,
4.49889136
],
[
4.56133928,
10.72045321,
6.10335124
],
[
6.00068942,
2.60244572,
10.1703524
],
[
5.20668989,
6.43684915,
9.66430644
],
[
10.90551905,
6.02304523,
6.99239415
],
[
7.40593772,
4.78253721,
1.14445756
],
[
3.96716493,
1.03255751,
3.01387508
],
[
8.37016252,
7.95178836,
8.41783002
],
[
10.24226446,
5.97993663,
2.02214679
],
[
2.46177982,
2.07206456,
5.86218826
],
[
4.16300948,
9.62922347,
0.15348687
],
[
0.74712011,
2.72819048,
3.02910007
],
[
9.3191605,
10.32842887,
11.11895442
],
[
2.8152327,
7.64432972,
6.81160159
],
[
2.48980936,
1.23904028,
0.05934827
],
[
2.84267729,
4.33489667,
8.5086349
],
[
3.68244776,
4.20361391,
0.50700206
],
[
7.1368781,
8.05252325,
0.53322805
],
[
7.32428463,
10.86948428,
2.28833629
],
[
3.53704181,
8.60100597,
3.79458143
],
[
8.52743583,
3.90325357,
4.71453271
],
[
0.97019071,
5.38346091,
8.40474846
],
[
7.56685848,
7.34103582,
5.23384773
],
[
6.17135834,
0.47493513,
6.86840773
],
[
10.56899161,
10.072697,
5.36237186
],
[
3.48686662,
8.60095895,
1.80277314
],
[
0.27492312,
4.72012622,
3.1049274
],
[
10.42550466,
2.05706118,
3.99699235
],
[
3.68573401,
6.35301727,
8.14481638
],
[
9.77572057,
7.65880016,
6.61823867
],
[
8.08643724,
9.92304892,
7.89173313
],
[
1.17433574,
6.46988409,
5.824555
],
[
8.22132745,
8.72655609,
10.2669366
],
[
9.38412914,
1.3115613,
7.22329346
],
[
1.70447149,
8.80310964,
7.96441798
],
[
3.77687209,
6.19792489,
11.24202666
],
[
2.89642763,
0.17545498,
6.7023309
],
[
9.85068458,
4.38550158,
0.43248624
],
[
1.96175405,
3.72034273,
4.79117078
],
[
2.03248681,
4.17167307,
10.38887339
],
[
4.0096614,
2.28721806,
10.72790216
],
[
8.8041489,
0.45646297,
1.11192974
],
[
5.6097125,
3.92142935,
0.74029939
],
[
8.48007253,
9.30191149,
1.41807188
],
[
11.17156319,
9.79977389,
11.12921413
],
[
2.92170001,
5.35719788,
2.15467942
],
[
2.33034332,
8.55549392,
10.970493
],
[
6.71303993,
4.44290344,
5.42046152
],
[
9.919676,
7.37419311,
3.48771453
],
[
8.427822,
10.47321986,
4.16781355
],
[
0.96273303,
0.94783116,
10.04141067
],
[
3.09545102,
10.90354827,
10.24198122
],
[
10.0329953,
6.33156307,
9.00862544
],
[
9.81769033,
4.58154825,
6.06469255
],
[
8.49259667,
6.69327564,
1.2575437
],
[
6.00976303,
9.65215845,
1.29891106
],
[
6.32394145,
5.67318835,
2.76656865
],
[
5.3801094,
8.26048702,
4.09155457
],
[
2.19760618,
9.0723485,
5.33265025
],
[
9.27523436,
0.58958962,
9.84128219
],
[
6.70295731,
6.1000344,
10.98924726
],
[
4.37338939,
8.92850738,
6.9232738
],
[
0.15993146,
10.80394747,
8.22386912
],
[
4.69995011,
4.40177071,
9.55676986
],
[
1.94018836,
1.20580968,
3.83639857
],
[
1.53396492,
2.75905852,
7.67069902
],
[
0.5186357,
6.395942,
0.49052244
],
[
3.4386024,
11.29835605,
1.4029586
],
[
6.0028818,
0.90993483,
2.64811083
],
[
4.44624418,
1.75566045,
5.03395139
],
[
6.7174358,
7.1205648,
8.38296423
],
[
6.45764613,
0.70765238,
9.90912796
],
[
3.69832907,
6.54658855,
4.94702484
],
[
0.37465953,
1.01438899,
6.08044153
],
[
1.7792224,
7.40323381,
3.098193
],
[
8.85185107,
4.55970012,
2.78477003
],
[
10.67402867,
3.09216987,
9.47767645
],
[
2.78045585,
2.56773537,
1.80480441
],
[
7.82424594,
3.09913165,
0.01729014
],
[
0.14951246,
2.15624528,
1.13596538
],
[
4.15609585,
10.57290223,
4.06014429
],
[
7.94326933,
2.10176113,
5.20434682
],
[
5.25083582,
8.3542062,
10.54952031
],
[
6.62232308,
2.69755254,
8.26250368
],
[
4.05891254,
3.24163928,
7.08662418
]
] |
[
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_2915"
] | 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_4457667955068774799933079
|
4457667955068774799933079619507859841684803005285564796780604028542167213070881638562126834719897516981247061234107777168712771706227934829879209937642978
| 2025-04-16T20:16:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.881449
|
[
[
0.6159417,
-0.14030392,
-0.6682883
],
[
-0.17693189,
-0.11964361,
-1.6385533
],
[
0.78823106,
0.33908861,
-0.29365952
],
[
0.53776887,
-1.29383759,
-0.60099989
],
[
-0.01235659,
-0.00219677,
0.1381912
],
[
-0.07394141,
0.05360981,
-0.0726385
],
[
-0.05649297,
-0.10317187,
-0.33017557
],
[
0.42639642,
1.57199897,
1.4127084
],
[
-1.49906103,
0.54713813,
0.73902124
],
[
-0.08145243,
-1.12494806,
0.25443846
],
[
-1.19164041,
1.88451097,
-0.14137905
],
[
-0.01298652,
0.05673777,
-1.25791528
],
[
-0.34980093,
-0.54375505,
-1.1232486
],
[
-0.06447032,
0.43131253,
-0.36736119
],
[
-0.215466,
-0.44036397,
2.05169949
],
[
0.41041866,
0.04198869,
1.47194781
],
[
1.28143598,
0.814436,
0.66704896
],
[
0.52124822,
-0.61345964,
0.19247319
],
[
-0.96608348,
0.1096565,
0.31336874
],
[
-0.38200482,
0.11265675,
-1.23855603
],
[
-0.45285848,
0.50255518,
0.534163
],
[
1.04690989,
-1.30376116,
0.19414812
],
[
0.86326501,
1.45034356,
-0.19510266
],
[
-0.05873571,
0.25185044,
-0.22463177
],
[
-0.17348413,
0.97973975,
-0.60652066
],
[
0.69857743,
1.24737351,
0.28674956
],
[
0.23421308,
-0.69107545,
0.3276415
],
[
-0.77584852,
0.54172372,
-0.42509316
],
[
0.68111982,
-1.21886829,
-0.38932426
],
[
-1.08060451,
-0.59250833,
-0.32735144
],
[
-0.1326755,
-0.81437246,
0.67239192
],
[
-0.7151827,
0.31467338,
-0.04894364
],
[
-0.1649895,
0.34455126,
-0.91296253
],
[
-0.11546538,
0.15647356,
-0.07105795
],
[
-0.08945502,
0.73689317,
-0.85967566
],
[
1.10905275,
0.77669637,
1.04753631
],
[
-0.6009234,
0.22366633,
-2.27646151
],
[
-0.25898251,
0.04574056,
0.2335775
],
[
-0.56730298,
0.31256825,
-0.17419232
],
[
0.1757427,
0.03959413,
-0.26238166
],
[
0.33152754,
0.16206426,
-0.36811351
],
[
0.38092814,
0.23912149,
-0.5930574
],
[
0.72112199,
-0.45271819,
0.01980809
],
[
0.88798823,
0.37008769,
1.03735878
],
[
-0.55450717,
-0.49064097,
-0.04248072
],
[
0.28766603,
-0.16557504,
0.44462945
],
[
0.49386714,
-0.80102616,
0.30479953
],
[
-0.30497542,
-0.08699787,
0.67773055
],
[
0.08285265,
-0.60570713,
0.66926627
],
[
-0.15457819,
0.80378348,
-0.32989053
],
[
-0.61899311,
-0.24269522,
-0.05456551
],
[
0.7561036,
0.62446731,
-0.70543888
],
[
0.82939675,
-0.47617255,
-0.21016971
],
[
-0.52855017,
0.02090128,
0.56691472
],
[
0.38614346,
0.41333749,
-0.04360254
],
[
-0.57788712,
0.0010795,
-0.33097911
],
[
-0.35679321,
0.38697211,
0.28062611
],
[
1.05492099,
-0.95997576,
1.56155253
],
[
0.11705904,
-0.42409569,
-0.65997016
],
[
0.22541824,
-0.0454631,
0.18538284
],
[
-0.0863715,
-0.01521254,
0.31869625
],
[
-0.69810994,
0.15513514,
-0.84589933
],
[
-0.55019067,
-0.75045913,
-0.23760781
],
[
-1.13202778,
0.59862903,
0.16918174
],
[
-0.03826135,
-0.17784285,
-0.65976546
],
[
0.08147217,
-0.4689556,
0.37739598
],
[
-0.3630593,
0.23231202,
-0.20841516
],
[
0.4639729,
-0.42466865,
0.49654303
],
[
0.30809262,
0.22392549,
0.43640768
],
[
0.10194466,
-0.60619089,
0.10484913
],
[
0.38378666,
-0.41542575,
-0.64259466
],
[
-0.87593071,
0.32244786,
-0.91899989
],
[
-1.34806472,
-0.16477095,
-0.01084158
],
[
-0.46299238,
0.61892558,
-0.52849914
],
[
0.12444243,
0.48452516,
0.00610335
],
[
0.28911586,
-0.49385737,
0.15929104
],
[
-0.27628913,
-0.48951008,
0.49436913
],
[
0.03034885,
-0.00254399,
-0.32066327
],
[
-0.23175314,
-0.99559481,
0.41697401
],
[
-0.74376494,
0.77873088,
1.19246468
],
[
0.80931812,
-0.63412966,
-0.69498314
],
[
1.19107592,
0.0471862,
-0.55527552
],
[
-0.03108902,
-0.07475995,
0.21703194
],
[
-0.47344336,
-0.75575928,
1.31885586
],
[
-0.09982838,
-0.66416247,
-0.18752817
],
[
-0.0674567,
-0.00240544,
0.7839321
],
[
0.43423284,
-0.49424287,
0.76921937
],
[
0.7440241,
0.04171152,
0.13782978
],
[
-0.34173204,
0.78624126,
0.0223453
],
[
0.28487509,
-0.20105619,
0.00731451
],
[
-0.07074277,
-0.20406737,
-0.25041664
],
[
0.91004653,
0.6203695,
0.33149662
],
[
-0.2142357,
-0.27456858,
0.27779211
],
[
-0.97537976,
0.87360011,
0.10393429
],
[
-0.03789222,
-0.09318662,
-0.26590376
],
[
0.26454015,
-0.44093358,
-0.25796816
]
] |
[
[
0.04179726060823568,
-0.0029730240150562057,
-0.0015484085073974386
],
[
-0.0029730240150562057,
0.037957259112690205,
0.006274405698780248
],
[
-0.0015484085073974386,
0.006274405698780248,
0.03165836190062074
]
] | true
| null | null | null | null | null | 2.36504
| 0.964741
| null |
CO_2444441228545980047212843
|
2444441228545980047212843442182177122611009246013867567809027916035393145701999564803725511639378852218758978728614870531191170703227781377965595058370783
|
6854758356835063098807705557434444735613619157921977690198224077521654607276264164463828847986787801038212532351158042270579886624601954620344350369054600
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18376467,
1.43785634,
8.54437827
],
[
0.96473598,
10.31521091,
6.58173984
],
[
1.84992084,
5.57336424,
3.90519127
],
[
2.26132823,
7.16819264,
0.97737308
],
[
11.17935124,
5.15316229,
10.17919784
],
[
9.18690805,
8.58251694,
4.76315586
],
[
7.5726336,
0.47376943,
8.32764339
],
[
5.8656951,
2.49105255,
6.23571631
],
[
9.7823155,
2.41260685,
0.0267553
],
[
9.67630127,
0.76515835,
5.43001993
],
[
1.58602863,
9.89575524,
9.71919925
],
[
5.88684272,
6.64747027,
4.42324327
],
[
4.50031673,
10.61811473,
6.12323913
],
[
6.08264886,
2.55476326,
10.27530495
],
[
5.21895095,
6.43423633,
9.49234606
],
[
10.888614,
5.99540022,
6.95372583
],
[
7.16218764,
4.89554971,
1.1792531
],
[
3.95226952,
1.06113947,
2.9993293
],
[
8.40216011,
7.94864588,
8.27949098
],
[
10.13127995,
5.96504631,
2.09356068
],
[
2.44702761,
2.11167686,
5.96488328
],
[
4.25655237,
9.74137164,
0.24069133
],
[
0.66262104,
2.54029814,
3.15675081
],
[
9.56524447,
10.30725292,
11.15608102
],
[
2.92368766,
7.53846764,
6.71400634
],
[
2.53440927,
1.22534512,
0.02814396
],
[
2.86004935,
4.22727137,
8.56858397
],
[
3.70043512,
4.1597639,
0.54635208
],
[
7.17605388,
8.17564466,
0.4129354
],
[
7.57324755,
11.07495453,
2.27874186
],
[
3.41669784,
8.66108205,
3.70655444
],
[
8.58169147,
3.83483464,
4.77332413
],
[
1.0786016,
5.2845009,
8.52817543
],
[
7.59590654,
7.44133373,
5.04782239
],
[
6.01508611,
0.28645082,
6.94627121
],
[
10.48602893,
10.09102526,
5.44525523
],
[
3.70783354,
8.51084053,
1.78740993
],
[
0.23441193,
4.70075507,
3.02572545
],
[
10.35781648,
2.22775435,
4.26156796
],
[
3.63507755,
6.22169735,
8.08468808
],
[
9.70921803,
7.65073636,
6.67383606
],
[
7.91941156,
9.81988271,
7.94669584
],
[
1.15477515,
6.48237254,
5.8259269
],
[
8.41673569,
8.72150141,
10.1851437
],
[
9.36622935,
1.2029756,
7.410113
],
[
1.8277599,
8.81718378,
7.89009318
],
[
3.52966185,
6.15318529,
11.07007115
],
[
2.80837504,
0.11683486,
6.68514477
],
[
9.92511181,
4.56884737,
0.33846898
],
[
1.9284514,
3.65228532,
4.7349446
],
[
2.25070133,
3.70376397,
10.49591499
],
[
4.22463895,
1.98863556,
10.8760945
],
[
8.78126423,
0.80533554,
1.15615555
],
[
5.62404302,
3.71356754,
0.7804742
],
[
8.58942694,
9.46515809,
1.36602234
],
[
0.09029698,
9.79412984,
11.16943335
],
[
2.88245614,
5.21899559,
2.11084426
],
[
2.46267146,
8.56539006,
10.77630076
],
[
6.70022055,
4.29774447,
5.49861809
],
[
10.067355,
7.40897722,
3.51151191
],
[
8.47190245,
10.61576057,
4.06049981
],
[
1.11069584,
0.79060792,
10.06955237
],
[
3.34711752,
10.93441518,
10.18402728
],
[
10.13620559,
6.27118472,
8.88533284
],
[
9.77360126,
4.63467988,
6.14646981
],
[
8.47967702,
6.79896835,
1.26758814
],
[
6.14958159,
9.80005837,
1.16092801
],
[
6.0444497,
5.88945181,
2.61618427
],
[
5.38357409,
8.37262273,
3.75199489
],
[
2.15343396,
9.11796354,
5.3729949
],
[
9.5864441,
0.75599387,
10.04755366
],
[
6.71505557,
6.10858153,
11.03413766
],
[
4.65293099,
8.74129856,
6.65657685
],
[
0.11121065,
10.56160327,
8.3832392
],
[
4.80672297,
4.29011877,
9.61270453
],
[
1.89456732,
1.23494952,
3.97625429
],
[
1.60180593,
2.7700602,
7.7456431
],
[
0.37901393,
6.40284464,
0.52511552
],
[
3.35379221,
11.27288405,
1.37804877
],
[
5.89018709,
0.7997418,
2.39822557
],
[
4.35399297,
1.77541397,
5.04207604
],
[
6.66893784,
7.00843374,
8.3110303
],
[
6.71614423,
0.63792987,
10.05645824
],
[
3.69212727,
6.75781908,
4.70749094
],
[
0.35742253,
1.04447155,
6.39028255
],
[
1.70844862,
7.41935214,
2.9264779
],
[
8.60650624,
4.61578151,
2.85290448
],
[
10.57477637,
3.14495708,
9.58551576
],
[
2.95236015,
2.43282863,
1.79667002
],
[
7.82006647,
3.15987799,
11.20252471
],
[
0.05640995,
2.13663949,
1.31104785
],
[
3.8998359,
10.59462755,
4.11676033
],
[
7.90397505,
1.99284845,
5.23106134
],
[
5.44502988,
8.23395401,
10.53469219
],
[
6.63770873,
2.46289091,
8.18170257
],
[
4.00057295,
3.29360974,
7.01797707
]
] |
[
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_1813"
] | 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_4463465065243855090903039
|
4463465065243855090903039033509409689271908971272945665702678704829910885120519025756704320273328368115927247428975755811415743828747149278754312808691495
| 2025-04-16T18:46:05
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.703155
|
[
[
-0.96249821,
-0.32519611,
0.22442712
],
[
-0.77436269,
-1.87778704,
-0.80971044
],
[
-0.27952506,
1.18093403,
-1.20712689
],
[
-0.03788074,
-0.6452152,
-0.51390357
],
[
-0.18688871,
-0.39626763,
0.75418152
],
[
-0.11053543,
0.8932784,
0.85333904
],
[
1.25111144,
0.06081129,
-0.1798641
],
[
-0.07370718,
0.67168586,
0.62878114
],
[
-0.32108353,
0.24588547,
-0.66509344
],
[
0.82487137,
0.55371381,
-0.12275992
],
[
-0.04379354,
-0.25492848,
1.23090568
],
[
-0.07081291,
1.35678908,
0.70251229
],
[
0.72599003,
-0.3417725,
-0.45939131
],
[
-1.47328121,
-0.20132571,
-0.55507188
],
[
0.30076626,
-0.38666196,
-0.10676516
],
[
0.50329242,
0.26217836,
1.40263365
],
[
-0.26158316,
-0.12328185,
0.33994897
],
[
-0.11770746,
0.10378712,
-0.17398427
],
[
0.14185329,
0.01668608,
-1.1115586
],
[
0.68783671,
-0.09651789,
-0.6398268
],
[
0.94152512,
0.7914731,
-1.18948828
],
[
-0.16588106,
-1.1057084,
0.53563036
],
[
0.0454128,
0.46665412,
0.78094018
],
[
0.28431337,
-0.42866681,
-0.56638459
],
[
-0.52960053,
0.78860974,
0.85795964
],
[
0.85172722,
0.57490275,
-0.1718996
],
[
0.18563697,
0.76863143,
0.63237485
],
[
-0.25510912,
-1.3232647,
-0.58357969
],
[
1.90898804,
0.63488493,
0.12257059
],
[
0.7683323,
0.19714545,
-0.0844675
],
[
0.00741665,
-0.79475676,
0.49818852
],
[
1.05013895,
0.70112002,
0.47339643
],
[
-0.22768892,
-0.12823301,
-0.50294308
],
[
-0.31299872,
-0.77133707,
-0.70024156
],
[
-0.66796016,
-0.38311547,
0.01779112
],
[
0.81170311,
0.36395816,
0.48162742
],
[
0.48178127,
1.58538455,
-0.45646497
],
[
0.72374503,
-0.55753174,
0.92008792
],
[
0.25303165,
-0.50372192,
0.45009078
],
[
0.10689844,
-0.49128174,
0.00926123
],
[
0.00175639,
0.11200003,
-1.02728675
],
[
-0.53619852,
-0.55950866,
0.48974628
],
[
0.38062078,
-0.21089838,
-0.84126956
],
[
-0.91951851,
-0.38613311,
0.89442181
],
[
-0.02994803,
0.59158602,
-0.59506615
],
[
0.14748842,
0.12354359,
-0.23333586
],
[
-0.65578174,
0.74548819,
0.34691479
],
[
-0.24172518,
0.60940361,
0.52759824
],
[
0.03632219,
0.57353822,
0.3785001
],
[
-0.45216579,
-2.18526241,
0.23145888
],
[
0.64911035,
-0.15847499,
-0.30177581
],
[
-0.55013994,
-0.15009634,
-0.01951556
],
[
-0.28920448,
1.33260598,
0.84370035
],
[
-0.18080772,
0.12202053,
-0.23943302
],
[
-0.79013702,
-0.72607133,
-0.00891437
],
[
0.22711026,
0.10557289,
-0.39524148
],
[
-0.01104623,
-0.25851624,
-0.2311484
],
[
-0.01818242,
0.3606887,
0.22165316
],
[
-0.1322762,
-0.28252661,
-0.81056607
],
[
0.08877724,
-0.02951022,
0.06496797
],
[
-0.60001568,
0.1185681,
-0.11689672
],
[
0.97361848,
0.20079514,
0.45287791
],
[
-0.36209783,
-0.27977255,
-0.55658159
],
[
0.68590966,
-0.75566326,
0.16950799
],
[
-0.67260755,
-0.54979231,
-0.9871189
],
[
0.00143811,
0.53410386,
0.07809395
],
[
0.02805299,
0.09892701,
0.12431666
],
[
0.7221589,
-0.40567696,
-0.81639986
],
[
0.31859462,
-0.58218263,
0.3519893
],
[
0.19061581,
0.76002261,
0.22041288
],
[
0.15999924,
-0.1820928,
0.08799025
],
[
-1.09223304,
-0.7591406,
-1.20377152
],
[
0.20797636,
1.10363596,
-0.64963112
],
[
0.06325576,
0.38038046,
-0.01915485
],
[
0.20687949,
0.51572345,
0.04259498
],
[
-0.27697093,
0.52954271,
-0.10452467
],
[
-0.14489483,
0.01898457,
0.21629253
],
[
0.42686932,
0.70910886,
-0.57892472
],
[
-0.42356746,
-0.63231436,
-0.2879168
],
[
0.04253081,
-0.10628732,
0.0711968
],
[
0.07701187,
0.0933606,
-0.2563075
],
[
-0.44838811,
-0.59416744,
0.72844269
],
[
-0.35670938,
0.08532061,
0.08381494
],
[
-0.15767583,
-0.29038773,
-0.43892657
],
[
0.53653399,
-0.51424619,
0.7023483
],
[
0.17402451,
0.55738762,
0.66636073
],
[
-0.31142857,
-0.34642832,
0.06907497
],
[
-0.00724798,
0.11687853,
0.0582931
],
[
-0.28442354,
-0.20520274,
0.05677909
],
[
-0.14861445,
-0.14494145,
-0.10803969
],
[
-0.30387683,
-0.23700806,
0.38784461
],
[
-0.30401643,
0.34031046,
0.03168282
],
[
-0.75883741,
-0.4272835,
-0.2776541
],
[
-0.91238012,
0.37499203,
-0.25729694
],
[
-0.04521328,
-0.09412578,
0.70205574
],
[
0.07997749,
-0.33047498,
0.93171941
]
] |
[
[
0.06427520423970476,
-0.002793448825738851,
-0.0031904863818619515
],
[
-0.002793448825738851,
0.04675749084554361,
-0.00026730546085871335
],
[
-0.0031904863818619515,
-0.00026730546085871335,
0.044324761264173354
]
] | true
| null | null | null | null | null | 2.243524
| 0.897516
| null |
CO_4583401148966293977823474
|
4583401148966293977823474990292729321500397963707046850235400148572187297639384423271858569791173196857380402124638092298618561857550451472225906456815747
|
10849842505641559523353093046993525139428324110318359580908858015435463849582867005570294444977953716636129736637047753255542719208154988769993200829915098
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27063151,
1.48729839,
8.33062363
],
[
1.0599092,
10.37721211,
6.34288582
],
[
2.0383664,
5.61216818,
4.08251993
],
[
2.21402984,
7.11155848,
0.79099176
],
[
11.25372578,
5.08835941,
10.16790975
],
[
9.14953571,
8.44382012,
4.79194833
],
[
7.52804899,
0.37919917,
8.4338807
],
[
5.92497539,
2.54640976,
6.34864973
],
[
9.77601899,
2.30275926,
0.0144079
],
[
9.60265612,
0.64167383,
5.36346708
],
[
1.37245039,
9.76901495,
9.58364616
],
[
5.76561437,
6.44692283,
4.44086627
],
[
4.56666519,
10.5682902,
6.08584097
],
[
6.03135183,
2.5986348,
10.34869189
],
[
5.18504682,
6.50605708,
9.6411613
],
[
10.8303843,
6.05292647,
6.99047311
],
[
7.26473719,
4.82223913,
1.29369868
],
[
4.12266472,
1.18454604,
3.12326235
],
[
8.45277069,
7.9558866,
8.49805117
],
[
10.17466658,
5.82548233,
2.14880018
],
[
2.40572675,
2.10779139,
5.98191907
],
[
4.63395819,
10.10159698,
0.0911621
],
[
0.76402924,
2.58581971,
2.99496346
],
[
9.49344197,
10.37189424,
11.26155167
],
[
2.95463762,
7.5037906,
6.61227717
],
[
2.29350041,
1.20773253,
0.13533579
],
[
2.86963222,
4.24677304,
8.5160647
],
[
3.61687243,
4.27569365,
0.63946389
],
[
7.21007618,
8.0880261,
0.5350657
],
[
7.5297815,
11.03170736,
2.39833603
],
[
3.26782017,
9.01097496,
3.19264906
],
[
8.53076989,
3.82932327,
4.83030815
],
[
0.94550577,
5.25995894,
8.36808071
],
[
7.31784129,
7.72443656,
4.95684383
],
[
6.11645024,
0.39140971,
6.81227921
],
[
10.54299528,
10.0486711,
5.3465311
],
[
3.49165211,
8.66146057,
1.15751317
],
[
0.29723032,
4.63378405,
2.96919133
],
[
10.28195891,
2.15340689,
3.9595645
],
[
3.59040275,
6.2956152,
8.2145381
],
[
9.59527707,
7.68163963,
6.71419408
],
[
8.07697242,
9.88710116,
7.9380233
],
[
1.13634877,
6.48929682,
5.89390443
],
[
8.55304855,
8.75166804,
10.36688488
],
[
9.33533321,
0.91681323,
7.38166484
],
[
1.71073923,
8.84320527,
7.68736445
],
[
3.87838521,
6.15818638,
11.21707208
],
[
2.85496702,
0.07251762,
6.57164464
],
[
10.00744173,
4.25090992,
0.42641066
],
[
2.08561844,
3.85123915,
4.82106743
],
[
1.89839149,
4.27874674,
10.57605377
],
[
3.90318288,
2.18649665,
10.77120178
],
[
8.96462157,
0.56576459,
1.18465526
],
[
5.5566033,
3.73748944,
0.8312707
],
[
8.66752777,
9.43287917,
1.53679074
],
[
0.00848345,
9.90173815,
11.12321535
],
[
2.9070075,
5.33599371,
2.19127319
],
[
1.78387613,
7.97581199,
10.34825695
],
[
6.72577775,
4.3969041,
5.60548284
],
[
10.05175681,
7.1734252,
3.66256168
],
[
8.43155361,
10.60943766,
4.16832428
],
[
0.8983243,
0.89412217,
9.98423983
],
[
3.01451758,
10.75641581,
10.40537069
],
[
9.94419032,
6.44701958,
8.95611104
],
[
9.83924242,
4.62692197,
6.16215569
],
[
8.4341985,
6.58498644,
1.39524408
],
[
6.18531363,
9.79216859,
1.40075784
],
[
6.06836264,
5.48922601,
2.85102967
],
[
4.81913687,
7.97475381,
3.51069233
],
[
2.29526896,
8.98289365,
5.09222732
],
[
9.18985724,
0.69258396,
9.96153167
],
[
6.66800916,
6.21732743,
11.2356036
],
[
4.50842257,
8.73655929,
6.86719162
],
[
0.18724814,
10.7054147,
8.12358628
],
[
4.76910863,
4.30709497,
9.56801625
],
[
2.04692213,
1.23087416,
4.00240811
],
[
1.63271737,
2.64132874,
7.81042196
],
[
0.22437202,
6.21166368,
0.63627507
],
[
3.59682003,
0.05293993,
1.49372202
],
[
6.0784797,
1.084927,
2.63901751
],
[
4.46526321,
1.73017349,
5.11633275
],
[
6.75150625,
7.07143069,
8.39141811
],
[
6.30029555,
0.52210843,
10.15419148
],
[
3.78037519,
6.22536926,
5.18472812
],
[
0.32544623,
1.13110353,
6.12252345
],
[
1.82132777,
7.51554773,
2.7719247
],
[
8.68491319,
4.47454166,
2.90760423
],
[
10.60117977,
3.07383866,
9.57230834
],
[
2.90332279,
2.58437622,
1.88932887
],
[
7.79394358,
3.06341774,
11.29295605
],
[
0.39580399,
1.95613685,
1.10559833
],
[
4.37016794,
10.59807684,
4.07772356
],
[
7.95876612,
2.06268131,
5.43862064
],
[
5.59462392,
8.45832036,
10.57251918
],
[
6.63017684,
2.47451208,
8.26667692
],
[
3.94443185,
3.36526089,
6.91813823
]
] |
[
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_1142"
] | 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_4469744151542208191503353
|
4469744151542208191503353100339280479320069418051760603807475808031653707001794612678554256111399689853476817666233770190961977192170393282238099434026295
| 2025-04-16T17:08:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.70334
|
[
[
0.53518778,
-0.40638279,
0.24965155
],
[
0.79333699,
-1.06320559,
0.26815218
],
[
0.05959822,
-0.34828971,
-0.27238946
],
[
0.29569264,
-0.39151144,
0.17832937
],
[
0.75354601,
0.2269556,
1.62675201
],
[
-0.02208303,
-0.16398392,
0.69979537
],
[
-0.11578285,
0.81906437,
0.23162901
],
[
-0.82200432,
-0.51827389,
-0.41431909
],
[
0.49870953,
0.8054637,
0.33233444
],
[
-0.29070705,
-0.19944156,
0.75873248
],
[
1.33817506,
0.91764479,
-0.77165599
],
[
-0.94214242,
-0.33578549,
0.13865676
],
[
-0.9554956,
0.31386986,
0.56407117
],
[
-0.24143794,
0.10838935,
-0.00044602
],
[
0.59830472,
-0.88658217,
0.25254697
],
[
0.57442129,
0.19524079,
-0.13063341
],
[
-0.06362653,
0.95552337,
0.76347782
],
[
-0.77374801,
0.25734385,
1.54073617
],
[
-1.93282418,
-0.05669265,
-0.19298576
],
[
-0.46337758,
0.54565621,
0.07320804
],
[
1.08111393,
-0.38509908,
0.00724036
],
[
1.03506212,
-1.03314499,
-0.53023749
],
[
0.20697541,
0.23817435,
-1.10832194
],
[
0.3168998,
-0.39548772,
0.0021637
],
[
0.22771734,
0.9442785,
-0.2663287
],
[
0.00864482,
-0.59558743,
-0.40213446
],
[
-0.06672827,
-0.09453533,
0.38151556
],
[
-0.58237075,
1.03548227,
1.20165735
],
[
0.13550583,
-0.82864194,
-0.42800038
],
[
0.17092009,
-0.7507913,
0.08515673
],
[
-1.31611048,
1.27910662,
0.3122858
],
[
-0.44383656,
0.7328477,
-0.60999716
],
[
-0.00345926,
0.03773123,
-0.41025512
],
[
0.90866034,
0.49942802,
-0.1992337
],
[
0.05968671,
-0.50790521,
0.17637542
],
[
-0.15822033,
0.94858976,
0.61798847
],
[
-0.68522808,
0.08507456,
0.14615749
],
[
0.49350475,
-0.5819396,
0.53849488
],
[
-0.20005553,
-0.24669401,
0.07685186
],
[
0.02120394,
-0.03000533,
-0.01507783
],
[
-0.09318159,
-0.58923425,
-0.27670403
],
[
0.21673613,
0.54353803,
0.14465051
],
[
0.26976105,
0.36299091,
-0.17314761
],
[
0.72369065,
0.09784632,
-0.52252651
],
[
0.54945348,
-0.50468238,
-1.13581087
],
[
-0.1726926,
0.06205745,
0.2993746
],
[
-0.66264189,
-0.21749089,
0.58373069
],
[
-0.14100823,
-0.29221074,
-0.84148173
],
[
-0.63106819,
-0.29558122,
-0.290356
],
[
-0.34310123,
0.39765383,
-0.61259991
],
[
-0.74158719,
0.73627803,
-0.5113555
],
[
0.53461436,
0.28365888,
0.47092414
],
[
-0.23732012,
-0.10791644,
0.36969859
],
[
-0.08223479,
-0.6413403,
0.08661265
],
[
0.22147192,
0.19404995,
-0.09168789
],
[
-1.06859631,
0.25724989,
0.19726855
],
[
0.16917253,
-0.59378879,
-1.14779761
],
[
0.90892538,
0.43201858,
0.02215901
],
[
0.78416598,
0.11772961,
0.47548789
],
[
-0.19985647,
0.24533231,
-0.09515939
],
[
0.1348647,
0.33602198,
0.02708168
],
[
-0.27002111,
-0.04420964,
-0.22139877
],
[
-1.01039225,
-0.77197476,
0.73468784
],
[
0.32967095,
-0.53867243,
0.08129698
],
[
-0.10995903,
0.22142152,
0.13084644
],
[
0.59785484,
-0.95450334,
0.13349412
],
[
-1.03154704,
0.15974805,
0.32051648
],
[
0.56283006,
-0.44103055,
-0.56818904
],
[
1.16105418,
-0.57980589,
0.22900596
],
[
-0.35488958,
0.03065847,
0.08377808
],
[
-0.28083413,
-0.33857638,
0.09963323
],
[
-0.03296022,
0.63333692,
-0.02561834
],
[
0.14040588,
0.11169415,
0.14961634
],
[
-0.16603423,
-0.50282578,
-0.12039482
],
[
-0.52487836,
0.30091199,
0.13505033
],
[
-0.12084509,
-0.10847441,
0.07907928
],
[
-0.29714391,
-0.66733566,
0.00415428
],
[
-0.20310956,
-0.54642818,
-0.39332404
],
[
0.06326417,
-0.56809324,
0.08064577
],
[
0.43733889,
0.16893738,
-0.13881833
],
[
-0.43401727,
0.44467743,
0.20498609
],
[
0.89664572,
0.49877496,
0.18623144
],
[
0.81594588,
-0.64029368,
0.0677749
],
[
-0.50017648,
0.03899555,
-0.38238095
],
[
-1.00705206,
0.55480319,
-0.88018379
],
[
0.32363758,
1.52984339,
-0.22385921
],
[
-0.28595661,
0.21336933,
0.14224763
],
[
-0.81993157,
-0.6271733,
0.52204862
],
[
0.66068696,
0.70525814,
-0.07948341
],
[
0.09009616,
0.40016075,
-0.61852313
],
[
-0.34504997,
0.19082285,
0.0486349
],
[
-0.19270702,
-0.37728064,
-0.90965658
],
[
0.60754001,
0.01847371,
-0.78951569
],
[
0.01754813,
0.08136109,
0.23109074
],
[
0.39726008,
-0.34580891,
-0.03328429
],
[
0.75381455,
-0.22269472,
-0.68461086
]
] |
[
[
0.03221940884658801,
-0.0001658422526895482,
0.00007762881344373691
],
[
-0.0001658422526895482,
0.03562969784286095,
0.006819599161635701
],
[
0.00007762881344373691,
0.006819599161635701,
0.03772487811600952
]
] | true
| null | null | null | null | null | 1.943262
| 0.849566
| null |
CO_4994079825648832494387949
|
4994079825648832494387949865042005523895447537350990371155472471344915131459105709761306828272353258536576886918412182736863617681931403093848982027082842
|
11939375298802770170570651661400203105150013309530334011034919255490718681708280120272698728725653885144003018382551788946038794797779641826284631018932907
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24740672,
1.55638848,
8.53627798
],
[
1.03603296,
10.34643312,
6.46254605
],
[
2.06123068,
5.52561924,
4.08771679
],
[
2.27366531,
6.99894841,
1.00638081
],
[
10.74295392,
5.3054966,
10.0824906
],
[
9.23685392,
8.57018563,
4.71323627
],
[
7.49035795,
0.42433656,
7.93798999
],
[
5.80757529,
2.70036521,
6.25411097
],
[
9.77312746,
2.35578904,
0.15573205
],
[
9.6625447,
0.65067822,
5.44361369
],
[
1.31371618,
9.95664614,
9.76287048
],
[
6.10045269,
6.48411072,
4.39944917
],
[
4.49698799,
10.61029972,
6.00910897
],
[
6.23614933,
2.68396864,
10.09177902
],
[
5.21531927,
6.51192375,
9.5786385
],
[
10.81984974,
6.06748505,
7.03614604
],
[
7.45163785,
4.896706,
1.11342342
],
[
3.94772523,
0.98411541,
2.97114693
],
[
8.34596316,
7.99793748,
8.25751369
],
[
10.28161562,
5.92377683,
2.11368559
],
[
2.36407207,
2.11540315,
6.0770004
],
[
4.05980497,
9.67692031,
0.23753503
],
[
0.59209333,
2.65297268,
3.35512524
],
[
9.31423555,
10.46182584,
11.06582449
],
[
2.81029812,
7.51960213,
6.82960323
],
[
2.81207028,
1.3142404,
11.14486284
],
[
2.93646241,
4.23495168,
8.64971217
],
[
3.81870181,
4.11841999,
0.60593091
],
[
7.16062609,
8.18388169,
0.47116828
],
[
7.44356735,
11.07438431,
2.27175855
],
[
3.55967791,
8.37048563,
3.75477845
],
[
8.60115575,
3.71979166,
4.84486594
],
[
0.81907194,
5.48976971,
8.68071786
],
[
7.68407288,
7.34837975,
5.11554229
],
[
5.88125102,
0.54721721,
6.73671949
],
[
10.65957489,
10.11095916,
5.28244799
],
[
3.76171587,
8.29787375,
1.74442334
],
[
0.30719874,
4.75456523,
3.07284064
],
[
10.19784356,
2.24712255,
4.36398042
],
[
3.56508245,
6.21318988,
8.20168801
],
[
9.84966402,
7.85746679,
6.691081
],
[
7.90228615,
9.81854106,
7.54480618
],
[
1.21025642,
6.26888346,
6.01172655
],
[
8.18628175,
8.87102033,
10.17879077
],
[
9.36341894,
1.16592796,
7.49288127
],
[
1.67564628,
8.80747787,
7.92794283
],
[
3.588756,
6.01734918,
11.07535684
],
[
2.85707829,
0.11510677,
6.82611973
],
[
9.79203569,
4.61932619,
0.50637701
],
[
1.8249351,
3.65335426,
4.92583813
],
[
2.58590072,
3.33365688,
10.49710901
],
[
4.5683287,
1.77498889,
10.49718764
],
[
8.8110034,
0.69172597,
1.10014134
],
[
5.7221004,
3.91029308,
0.74562552
],
[
8.5561985,
9.48386227,
1.36619568
],
[
11.09457538,
9.71383811,
10.93449845
],
[
3.06443275,
5.17131053,
2.31336621
],
[
2.17604254,
8.57003925,
11.05561
],
[
6.54552595,
4.2952949,
5.14521733
],
[
10.18106075,
7.35010932,
3.58081126
],
[
8.39441897,
10.5591093,
4.10394048
],
[
1.18169247,
0.83334865,
10.06317315
],
[
3.32876523,
10.7863205,
10.03975723
],
[
9.6281032,
6.42335056,
8.85222042
],
[
9.79782634,
4.67362408,
6.09757736
],
[
8.44373583,
6.84686233,
1.35416528
],
[
6.17257502,
9.91201337,
1.07098168
],
[
6.27561083,
5.86696049,
2.62088773
],
[
5.4457211,
8.30484686,
3.88193408
],
[
2.19584047,
8.96980008,
5.32406449
],
[
9.88710739,
0.89866238,
10.0923864
],
[
6.75859968,
6.08543423,
10.92885385
],
[
4.4065741,
8.77831549,
6.71259944
],
[
0.14912182,
10.78318233,
8.25257684
],
[
4.93823323,
4.33746769,
9.52387768
],
[
1.92073099,
1.29204841,
3.97849006
],
[
1.50354111,
2.89537659,
7.85306843
],
[
0.33004784,
6.40822017,
0.53388924
],
[
3.34679519,
11.24713289,
1.32582079
],
[
5.89161711,
0.90359289,
2.65599393
],
[
4.37689838,
1.74667691,
4.98937878
],
[
6.6269878,
7.00871663,
8.21649256
],
[
6.9240739,
0.75653441,
9.74250708
],
[
3.80326031,
6.53129717,
4.96092371
],
[
0.47164831,
1.03109509,
6.38851094
],
[
1.73019921,
7.16515247,
3.03515255
],
[
8.79745994,
4.45214756,
2.96830751
],
[
10.73171524,
3.34768954,
9.67358614
],
[
3.05093892,
2.38326422,
1.64722316
],
[
7.85852712,
3.0056368,
0.06965963
],
[
11.27870551,
2.19047684,
1.53468095
],
[
4.00226331,
10.50890103,
4.10270239
],
[
7.81890054,
1.95334299,
5.57966494
],
[
5.28652051,
8.28202212,
10.57409252
],
[
6.61301858,
2.75754988,
8.06820596
],
[
3.86708625,
3.28290049,
7.12340342
]
] |
[
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_3570"
] | 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_4469082420781542807043790
|
4469082420781542807043790651712847026192778037245313102567713887292981698342302947791164643606065517223365297609421525934666869264788556734386231941894000
| 2025-04-16T18:49:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.9539
|
[
[
-0.87126454,
-1.31168128,
-0.17387797
],
[
0.14681034,
1.34376973,
0.99880714
],
[
-0.03548642,
-0.12321901,
0.88060246
],
[
0.13489057,
-0.8764214,
0.19124873
],
[
0.67402686,
-0.09492757,
-0.82686172
],
[
-0.30049176,
-1.12836836,
0.05529555
],
[
1.1095213,
0.33512067,
-0.02809653
],
[
-0.39954411,
-0.32759304,
1.08221216
],
[
0.62254268,
0.26788387,
-0.76843769
],
[
0.01771389,
-0.27954534,
0.30688519
],
[
0.823331,
0.80926957,
-0.68682815
],
[
0.09582359,
1.44174993,
-0.11309799
],
[
-0.42152239,
-0.48484594,
-0.2018193
],
[
-0.33189955,
-0.16642262,
-1.39174136
],
[
-0.17566068,
-1.01448815,
0.29467372
],
[
-0.9333444,
-0.75244155,
-0.25143669
],
[
-0.2448788,
1.34173608,
-0.89830089
],
[
-0.09312009,
-0.74655665,
0.05500188
],
[
0.02779553,
0.79743044,
1.10624545
],
[
0.73237108,
-0.43847423,
0.60406771
],
[
0.12494885,
0.62045583,
0.5472163
],
[
0.17684944,
-0.27374587,
0.86960661
],
[
-0.72292186,
0.74450567,
-0.56415297
],
[
0.21772924,
-0.54624869,
-0.29082343
],
[
0.09022256,
-0.18972426,
0.36351053
],
[
-0.25885164,
1.49398132,
0.26889877
],
[
0.26035676,
-0.11111204,
-0.20443835
],
[
-0.52300562,
-0.04997561,
0.49513304
],
[
-0.23386934,
-0.26165605,
-1.17333239
],
[
0.42787268,
-0.84168399,
0.50016414
],
[
0.71336826,
0.42553725,
0.94212584
],
[
1.12503672,
1.60443254,
-0.53236507
],
[
1.64267677,
-0.84184659,
0.12438493
],
[
0.03420355,
-0.47995329,
0.02916457
],
[
-0.10733789,
0.02192585,
-0.36026255
],
[
-0.2438484,
-0.00852132,
-0.09315407
],
[
-0.96983942,
-0.69156458,
-0.2788925
],
[
-0.07808877,
1.06524839,
-0.44052894
],
[
-0.33998132,
-0.38689128,
0.81610556
],
[
-0.21746218,
0.52065948,
-0.2651853
],
[
-0.14338904,
1.21175438,
0.094509
],
[
0.08135587,
-0.54379412,
-0.25454109
],
[
1.46301177,
-0.03229485,
-0.57255262
],
[
-0.12823324,
0.33007771,
-0.15649977
],
[
-0.56795313,
-0.60255734,
0.82065067
],
[
-0.27135339,
-0.1001366,
0.58653959
],
[
0.5136063,
0.51664152,
-0.44019092
],
[
0.41065699,
0.03133344,
-0.93830484
],
[
-1.06342885,
-0.36131305,
-0.22423214
],
[
0.07770027,
0.11164459,
-0.1928378
],
[
-0.60898533,
-0.1854823,
-0.47033409
],
[
0.34947003,
0.04619121,
0.03550852
],
[
0.19356959,
-0.26058199,
-0.51602519
],
[
0.51593505,
0.2642067,
0.31858744
],
[
0.03472255,
0.8875198,
-0.14540078
],
[
-0.19502452,
-0.27913306,
0.49807047
],
[
-0.46879476,
-0.44774324,
0.05515864
],
[
0.09174403,
0.04989674,
0.94592473
],
[
-0.75010921,
0.2477744,
0.2566108
],
[
-0.35467294,
0.23296939,
-0.49200467
],
[
0.3300198,
0.48744019,
0.27376355
],
[
-0.11992284,
-0.3299182,
-0.58204045
],
[
-1.24373304,
-0.760321,
-0.94166084
],
[
-0.63948685,
0.79209937,
0.35418495
],
[
-0.31988984,
-0.43667092,
-0.54307692
],
[
0.7179036,
-1.26765386,
0.96436349
],
[
0.07451372,
0.43093503,
0.08140302
],
[
0.34046233,
-0.01739731,
-0.13147913
],
[
-0.66781938,
-0.43027843,
0.35366801
],
[
1.48764719,
-0.50548139,
-1.50649712
],
[
0.23914837,
0.01106309,
0.5194311
],
[
-0.03600202,
-1.12417119,
0.67472847
],
[
-0.13332986,
0.04203017,
-0.57555705
],
[
0.12720188,
0.34270587,
-0.67363001
],
[
-0.16702395,
0.66590603,
0.67420119
],
[
0.39213336,
-0.66579762,
0.71198204
],
[
0.6454357,
0.8940209,
-0.06390622
],
[
-0.37874145,
0.82291892,
0.20466586
],
[
1.4776103,
-0.9883067,
1.08682464
],
[
-1.15579744,
0.90509816,
0.47360581
],
[
0.15522738,
0.09111176,
0.50400814
],
[
-1.13380827,
-0.7512133,
-0.5865503
],
[
0.4180162,
0.30166911,
0.39238767
],
[
0.14472211,
0.35218085,
-0.01661467
],
[
0.7934977,
-0.27002532,
0.25958921
],
[
0.27046588,
-0.45523933,
-0.2976157
],
[
0.10060425,
-0.09310263,
-0.01610617
],
[
-0.95880995,
0.06766287,
0.76295696
],
[
-0.49989923,
1.43243607,
-0.37015432
],
[
0.17108243,
-0.1740432,
-0.25912439
],
[
-0.07298585,
-0.49061007,
0.58867453
],
[
-0.34703651,
-0.28190984,
-0.18784077
],
[
-0.47266849,
-0.96306657,
-0.91105855
],
[
0.10818781,
0.2176168,
-0.63693019
],
[
-0.83565011,
0.65662316,
-0.01407771
],
[
0.28173406,
0.06088176,
-0.73293515
]
] |
[
[
0.04975077833191661,
0.005932601285402554,
-0.0008097746298109009
],
[
0.005932601285402554,
0.044624709848967985,
0.00032982745044434495
],
[
-0.0008097746298109009,
0.00032982745044434495,
0.038567620927551616
]
] | true
| null | null | null | null | null | 2.176727
| 0.964095
| null |
CO_7637422472061500849979987
|
7637422472061500849979987572675608378420155238964856515515356820836054756375242889000792309482306245574836879175355585828478120141016657673660153775260107
|
11658641326333005792936049320602363991913672637990771557167618403492673789890175420757002541105744375923501219998087602441618203560501764174300002739808103
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04156812,
1.57583962,
8.3553702
],
[
0.96839123,
10.1660815,
6.34398705
],
[
1.93675936,
5.63750309,
3.85680037
],
[
2.23489015,
7.35135353,
0.72476419
],
[
11.25650741,
5.08422254,
10.30206467
],
[
9.10499403,
8.49232646,
4.74591761
],
[
7.81260879,
0.47089535,
8.21578594
],
[
5.86105621,
2.55022476,
6.42810965
],
[
9.72483061,
2.35889243,
0.12004509
],
[
9.8070521,
0.70934241,
5.23053259
],
[
1.25265285,
9.84940219,
9.6629878
],
[
5.73082642,
6.28403096,
4.42243298
],
[
4.52072476,
10.65266046,
6.13172984
],
[
5.88083591,
2.54300455,
10.4092736
],
[
5.20766309,
6.66611146,
9.72158242
],
[
10.93008208,
5.9952842,
7.0630075
],
[
7.15298397,
4.67493208,
1.42421284
],
[
4.13610542,
1.20484044,
2.98951519
],
[
8.58866843,
7.86271214,
8.41392336
],
[
10.1299783,
5.86438053,
2.10598433
],
[
2.43409187,
2.00324898,
5.86047773
],
[
4.7007178,
10.31985376,
11.26522675
],
[
0.92712493,
2.5819006,
3.03578111
],
[
9.30991446,
10.35562535,
11.23599469
],
[
2.86096308,
7.53078326,
6.65408661
],
[
2.27015882,
1.21093291,
0.08924095
],
[
2.89835615,
4.21614337,
8.66615361
],
[
3.57444983,
4.26765692,
0.53943211
],
[
7.19968744,
8.09652077,
0.66134182
],
[
7.54826827,
11.04005192,
2.37833269
],
[
3.43731162,
8.79920367,
3.27095506
],
[
8.5387229,
3.78232874,
4.9356817
],
[
0.8357794,
5.20908201,
8.41180167
],
[
7.34263318,
7.52668978,
4.7745288
],
[
6.05408877,
0.40770455,
6.88552034
],
[
10.5297806,
10.02047808,
5.37362153
],
[
3.47396986,
8.97526376,
1.30986051
],
[
0.27169827,
4.58884188,
3.12870711
],
[
10.42616064,
2.01332344,
3.80994192
],
[
3.60187652,
6.12928549,
8.18758283
],
[
9.51433717,
7.46398094,
6.58263884
],
[
8.14457495,
9.85594308,
8.08133022
],
[
1.04507406,
6.5076022,
5.84080419
],
[
8.44465545,
8.62075485,
10.46641884
],
[
9.52869013,
1.14403984,
7.25396165
],
[
1.61140501,
8.7382849,
7.71543342
],
[
3.68151194,
6.24100529,
11.25323986
],
[
2.79239063,
0.06667044,
6.79959986
],
[
10.15762207,
4.30781542,
0.57956421
],
[
2.00737441,
3.65315339,
4.73722082
],
[
1.95365772,
4.37548558,
10.5685893
],
[
3.58888447,
2.38648351,
10.54543374
],
[
8.95486626,
0.67377135,
1.27436468
],
[
5.42439242,
3.5482601,
0.82525595
],
[
8.65161383,
9.30456408,
1.58333729
],
[
11.15714917,
9.98807545,
11.02958488
],
[
2.94294563,
5.31999786,
2.17289621
],
[
1.73023659,
8.04397545,
10.29244792
],
[
6.69883234,
4.28510499,
5.51613652
],
[
10.11403252,
7.20489495,
3.64572211
],
[
8.33689408,
10.49309529,
4.15654937
],
[
0.88463379,
0.90642811,
10.03688632
],
[
2.98729788,
10.80459189,
10.34502009
],
[
10.05513665,
6.33667768,
9.01559628
],
[
9.84686641,
4.57961011,
6.20499601
],
[
8.34726096,
6.56995382,
1.34514832
],
[
6.22955213,
9.84030196,
1.32427736
],
[
5.91707574,
5.1555083,
2.88764292
],
[
5.13449277,
7.85023389,
3.30057731
],
[
2.18096398,
9.03909694,
5.27219905
],
[
8.92434966,
0.65961712,
9.95653567
],
[
6.44368597,
6.23479919,
11.25643569
],
[
4.44520277,
8.82832832,
6.88549814
],
[
0.1258601,
10.70331364,
8.19876657
],
[
4.8409253,
4.30607271,
9.61277353
],
[
2.09803404,
1.19870118,
3.8912217
],
[
1.58761409,
2.60488089,
7.71554161
],
[
0.3541271,
6.26768536,
0.67352868
],
[
3.5076883,
0.20249511,
1.2944598
],
[
6.12408851,
1.0029092,
2.54281659
],
[
4.49650773,
1.81920042,
5.00167837
],
[
6.90982495,
7.06825852,
8.66205095
],
[
5.72867335,
0.50410611,
10.38239855
],
[
3.6971943,
6.26185801,
5.06212096
],
[
0.39077956,
0.99744134,
6.01460992
],
[
1.84948488,
7.57124041,
2.91697683
],
[
8.60921208,
4.43016381,
2.9460948
],
[
10.68517355,
3.05888444,
9.65412831
],
[
2.94299979,
2.51233171,
1.88572993
],
[
7.74753468,
3.08470041,
0.10456734
],
[
0.38209704,
2.09322012,
1.06603962
],
[
4.28667312,
10.6082825,
4.09552886
],
[
8.04447406,
2.03621186,
5.56201158
],
[
5.35099778,
8.49422155,
10.61973667
],
[
6.81714627,
2.30701237,
8.44352193
],
[
4.05982344,
3.06820696,
7.26031764
]
] |
[
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_629"
] | 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_4471797375972122265172724
|
4471797375972122265172724334536476697355894275334659356404277501813952461227826713014589945518607082741578018751337389444516052706927057401160304625297828
| 2025-04-16T18:57:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.769882
|
[
[
0.81346141,
0.3811709,
0.08788384
],
[
-0.76134349,
-0.34205745,
-0.35098886
],
[
0.93490044,
-0.43391394,
-0.72357614
],
[
-0.05136658,
-0.64727075,
-1.18378163
],
[
0.18117368,
0.28846207,
-1.34861049
],
[
-0.59905694,
-0.12136056,
0.26278519
],
[
-0.30739648,
-0.35644986,
0.14507095
],
[
0.96299308,
-0.0448685,
-0.90065667
],
[
0.57802204,
-0.63883719,
0.79482485
],
[
0.39292713,
0.13058619,
0.21139297
],
[
-0.95845159,
-0.71584966,
0.09251652
],
[
0.04369406,
-1.14968256,
0.46668077
],
[
1.02978977,
-0.34101871,
-1.50601458
],
[
-0.5465041,
-0.45155193,
-0.45408851
],
[
0.73478254,
0.58933902,
0.61033009
],
[
-1.79063233,
-0.52165317,
-0.0048338
],
[
0.46245056,
1.28089105,
0.30701985
],
[
0.4699538,
0.03499738,
1.03265851
],
[
0.40821519,
-0.57064588,
0.35028017
],
[
0.31904474,
-0.07422708,
-0.01560719
],
[
-0.10261681,
0.72056244,
-1.20344513
],
[
-0.91999782,
0.80351673,
1.26148027
],
[
-0.92743601,
1.03207178,
-0.2867671
],
[
-0.10024206,
1.38504901,
0.35225418
],
[
-0.26056098,
-0.58759021,
-0.32894044
],
[
-1.17936861,
-0.37746443,
-0.39012711
],
[
-1.76771691,
-1.12505528,
0.49954646
],
[
-0.10686048,
0.911637,
0.30137112
],
[
-0.48461268,
0.29701787,
-0.35515856
],
[
-0.34047493,
-0.14371564,
0.24624617
],
[
-0.48123127,
0.54327957,
0.10194011
],
[
-0.0894608,
0.233305,
0.57295942
],
[
-0.00081532,
0.48654154,
0.20677871
],
[
-0.09772047,
0.31161342,
-0.21939895
],
[
-0.42624224,
0.21497672,
-0.11016403
],
[
-0.20885675,
0.72381568,
-0.3421535
],
[
-0.06377631,
0.15400289,
-1.58048156
],
[
0.49895412,
-0.54144893,
0.63644252
],
[
0.69483698,
-0.58754907,
-0.04657546
],
[
0.83254458,
-0.03093668,
0.27567734
],
[
-0.15849168,
-0.01305389,
0.75506528
],
[
0.15690392,
-0.42339302,
0.04773041
],
[
0.38611869,
0.55919725,
0.25912911
],
[
0.26337048,
-0.65779322,
-1.47476383
],
[
-0.54551492,
-0.31093183,
-0.94219003
],
[
-0.69401611,
0.23534874,
-0.66369434
],
[
0.11319256,
-0.32829589,
0.12406233
],
[
0.0767688,
-1.01436725,
0.75120821
],
[
0.8677869,
0.24779472,
-0.05625416
],
[
-0.00795948,
0.18584205,
0.18213789
],
[
0.89579091,
0.68456016,
0.61385654
],
[
0.9975438,
0.42356068,
0.43273898
],
[
-0.05501633,
-0.28136731,
0.04032373
],
[
-0.87701128,
-0.90223578,
-0.1484999
],
[
0.76941289,
1.15324393,
0.42184125
],
[
0.07759603,
0.3364162,
0.01034265
],
[
-0.54515997,
0.69666306,
-0.11721211
],
[
0.34381017,
0.46388369,
-0.66595366
],
[
-0.49414571,
-0.0341275,
0.4792198
],
[
0.47567087,
0.29558837,
0.42994779
],
[
0.94507074,
0.41044773,
0.2374592
],
[
0.28534964,
-0.05725372,
0.86760093
],
[
0.69746908,
0.02733372,
0.24832562
],
[
-0.40787564,
-0.22468494,
0.2852898
],
[
0.09026789,
0.75599226,
0.09952571
],
[
-0.63192603,
-1.05457976,
-0.07993622
],
[
0.76116121,
0.19169071,
0.47214587
],
[
0.50636577,
-0.47801701,
-0.415172
],
[
0.22599794,
1.87693489,
-0.45807092
],
[
-0.15059348,
0.09923313,
1.17585914
],
[
0.3458303,
-0.78960498,
-1.09466087
],
[
0.14709495,
-0.92562446,
-0.23643054
],
[
0.04824369,
0.14631788,
0.12603421
],
[
0.51691488,
-0.03769639,
-0.2630616
],
[
0.48452918,
-0.31381483,
-0.16832623
],
[
0.38828901,
0.17849612,
-0.13879942
],
[
0.30887479,
-0.23985468,
0.0751922
],
[
0.12447667,
0.06523393,
-0.33975025
],
[
0.32846117,
-0.23383018,
-0.6045197
],
[
-0.98924674,
0.3798577,
0.15817902
],
[
-0.03233742,
0.54731229,
0.00836705
],
[
-0.27004105,
0.18360913,
0.45570738
],
[
-0.12228358,
-0.29659807,
1.00259524
],
[
-0.1951039,
-0.50203074,
1.06211514
],
[
-1.04349415,
-0.1954972,
-0.18988508
],
[
-0.08247722,
-0.40652115,
0.0380326
],
[
-0.60398644,
0.4844359,
-0.42418644
],
[
-0.75552721,
-0.4723294,
-0.11266448
],
[
0.04518354,
-0.46071017,
0.18003696
],
[
-1.13035525,
-0.70754647,
-0.46265161
],
[
0.68688631,
0.30601928,
0.32720757
],
[
0.55210808,
-0.18641739,
0.72537056
],
[
-0.29453684,
-0.94805032,
0.55135155
],
[
0.26638912,
-0.57075297,
-0.96401692
],
[
-0.11904769,
1.84430695,
-0.28765313
],
[
0.16107601,
-0.33875992,
0.15923317
]
] |
[
[
0.034647813386692504,
-0.0032507289723148107,
-0.002493187709857762
],
[
-0.0032507289723148107,
0.027605795438405138,
0.003415010828998361
],
[
-0.002493187709857762,
0.003415010828998361,
0.027542116672484157
]
] | true
| null | null | null | null | null | 2.154094
| 0.94911
| null |
CO_1139698149917897410076074
|
11396981499178974100760749754709909563972288811274689421996806114578527478298252728232229208150147918510419405797181245232982564129229958691973446367083401
|
10692193352127681571451381505045853017214504806900345309232332927203265523020689620701710246134024395663435020300687923153644167726264372079304226807085890
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16094559,
1.45461207,
8.4997625
],
[
1.00678686,
10.39490365,
6.50007236
],
[
1.80967737,
5.6242209,
4.1101305
],
[
2.3194844,
7.06413887,
1.24089458
],
[
11.323387,
5.05718434,
10.33375557
],
[
9.30005016,
8.50647265,
4.68161413
],
[
7.60133532,
0.55789225,
8.18080006
],
[
5.76024145,
2.68103439,
6.28313105
],
[
9.6471765,
2.43201539,
0.03230055
],
[
9.58544722,
0.71667659,
5.32990873
],
[
1.4298349,
9.99769639,
9.7937656
],
[
6.10876439,
6.37691651,
4.46427697
],
[
4.44901833,
10.86135827,
6.04052004
],
[
6.11876385,
2.72595471,
10.17511455
],
[
5.15406276,
6.50466139,
9.53059633
],
[
10.96924834,
5.99219293,
7.1022755
],
[
7.25223333,
4.88706852,
1.19013729
],
[
3.88309162,
0.92743377,
2.96364223
],
[
8.43995244,
8.03588705,
8.24990964
],
[
10.16108812,
5.90999908,
2.00824565
],
[
2.33807347,
2.15048998,
6.07010422
],
[
4.14732202,
9.50006591,
0.22852532
],
[
0.79366146,
2.5605905,
3.07735297
],
[
9.35506113,
10.28644586,
11.13947394
],
[
2.87576615,
7.74912252,
6.74914733
],
[
2.69035136,
1.22239071,
11.23669395
],
[
2.91925724,
4.39339069,
8.49012649
],
[
3.57941716,
4.21140468,
0.46257889
],
[
7.13379692,
8.08367261,
0.46541082
],
[
7.40520651,
10.92005566,
2.26673593
],
[
3.62922085,
8.44748534,
3.86176487
],
[
8.7700201,
3.76198891,
4.70999556
],
[
1.01743142,
5.29261603,
8.45086053
],
[
7.85870534,
7.1367426,
4.96301662
],
[
6.09890654,
0.41008013,
6.77711081
],
[
10.57119385,
10.12952195,
5.47476236
],
[
3.8469925,
8.30041825,
1.92618152
],
[
0.23061528,
4.78869686,
3.03101556
],
[
10.30138319,
2.26559267,
4.22143292
],
[
3.53502073,
6.33145204,
8.06694781
],
[
9.84696487,
7.70463137,
6.56264717
],
[
8.04103429,
9.94449882,
7.83038191
],
[
1.22712601,
6.35080846,
5.91607013
],
[
8.23078139,
8.83013153,
10.27913366
],
[
9.40878915,
1.22718605,
7.39048546
],
[
2.03922892,
8.9374251,
8.11382745
],
[
3.55590472,
6.18194626,
11.10027437
],
[
2.77985437,
0.25204025,
6.73469048
],
[
9.80970968,
4.58230291,
0.33251542
],
[
1.92317511,
3.60604138,
4.65685793
],
[
1.95803319,
3.90503118,
10.41789551
],
[
4.11613221,
2.16608624,
10.41632364
],
[
8.68565879,
0.61135731,
1.12247925
],
[
5.56971816,
3.8891953,
0.6702252
],
[
8.46459432,
9.30333992,
1.38825964
],
[
11.11908959,
9.63067841,
10.93206804
],
[
2.93299863,
5.15751465,
2.14333911
],
[
2.23256419,
8.6318773,
11.25709655
],
[
6.73060108,
4.24214877,
5.290067
],
[
10.12525988,
7.43635587,
3.31577556
],
[
8.26338399,
10.3931887,
4.08502036
],
[
1.14558043,
0.80557561,
9.95938585
],
[
3.25222743,
10.79013052,
10.20055721
],
[
10.12768917,
6.49762868,
8.93500227
],
[
9.955302,
4.53154675,
6.12703601
],
[
8.4320665,
6.74750001,
1.29652472
],
[
5.98912727,
9.75482638,
1.12995675
],
[
6.15555305,
5.67729916,
2.68351307
],
[
5.54654447,
8.08271209,
3.9507313
],
[
2.05256561,
9.04283615,
5.29544117
],
[
9.58106925,
0.83585565,
10.06363845
],
[
6.52487603,
6.23011544,
11.07073313
],
[
4.45598578,
8.90261483,
6.42889706
],
[
0.06097281,
10.65013091,
8.27976437
],
[
4.73813749,
4.46909237,
9.52876151
],
[
1.87026475,
1.13471018,
3.9266099
],
[
1.57470984,
2.82331475,
7.80222027
],
[
0.43020209,
6.28582023,
0.64311223
],
[
3.26519625,
11.22841522,
1.39019666
],
[
5.88762526,
0.82838336,
2.59472961
],
[
4.38982596,
1.57462985,
5.10632502
],
[
6.79198923,
6.99612531,
8.26380703
],
[
6.74980433,
0.84232868,
9.91933997
],
[
3.70236896,
6.57065954,
4.80286695
],
[
0.47903302,
1.07938243,
6.34356673
],
[
1.78529685,
7.43642033,
3.15301727
],
[
8.78941392,
4.42348096,
2.82270862
],
[
10.79651392,
3.14751654,
9.74478908
],
[
2.7958918,
2.48955342,
1.62347959
],
[
7.82049189,
3.2865043,
11.19512107
],
[
11.09797153,
2.10614215,
1.39007588
],
[
3.95254788,
10.52423807,
4.03515323
],
[
7.96690753,
1.98956662,
5.18730774
],
[
5.25621543,
8.33250671,
10.46901025
],
[
6.60484068,
2.47437296,
8.11594381
],
[
3.96244209,
3.4620046,
6.90226655
]
] |
[
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_1506"
] | 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_4470548319685602864692001
|
4470548319685602864692001093144024253831794086421436007751228939502682079910215198632062243746282402549817042797995178345197633052298614264230396170668000
| 2025-04-16T16:42:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.165821
|
[
[
0.94635534,
0.20312187,
-0.07740013
],
[
-0.66178233,
-0.11905795,
0.29932012
],
[
0.27296651,
0.00730278,
-0.3241219
],
[
0.41573602,
0.31828709,
-0.72215145
],
[
-0.11571852,
-1.93197973,
-0.30349308
],
[
0.41751767,
-0.47350185,
-0.1067977
],
[
-0.4106136,
-0.14219891,
-1.23969378
],
[
0.23771408,
0.21865566,
-1.24959631
],
[
0.26425413,
1.4923145,
-0.67131465
],
[
-0.00885106,
-0.78407609,
0.01131705
],
[
0.86537068,
-0.68075164,
-0.5588537
],
[
-0.75274841,
-0.64541777,
-0.30446999
],
[
-0.50123107,
-0.21622991,
1.19925672
],
[
0.51430198,
1.38111197,
0.29303588
],
[
-0.99036922,
0.32910394,
0.29024238
],
[
0.93423074,
0.9477308,
0.74781544
],
[
-1.09589079,
-0.57768613,
0.12879796
],
[
-1.44093096,
0.95414796,
-0.58355981
],
[
1.39086307,
-0.29315148,
-0.56581668
],
[
0.27333224,
-0.56198968,
-0.93656126
],
[
-0.33679558,
0.45528253,
-1.03225767
],
[
0.52919722,
-0.47802939,
-1.06719486
],
[
0.81941579,
0.31878073,
-0.04777922
],
[
0.11180203,
0.04744552,
0.04923952
],
[
-1.21483674,
0.31830262,
0.46036448
],
[
-0.10998418,
0.01810872,
0.24671224
],
[
-0.53953193,
1.78265596,
0.85325923
],
[
1.4879171,
-0.00405875,
-0.55858295
],
[
-0.73617802,
0.07070799,
0.09949822
],
[
-0.1577483,
-0.12775938,
0.330406
],
[
0.32834891,
-1.29182068,
-0.9547702
],
[
0.24379198,
0.87073819,
0.90620008
],
[
-0.14158224,
-0.813873,
0.4167961
],
[
0.93810014,
0.11352233,
0.61339584
],
[
-0.17208599,
0.18576967,
0.44389109
],
[
-0.36282518,
-0.06458719,
-0.14392861
],
[
-0.45602577,
0.4001496,
0.65238439
],
[
-0.8326274,
-0.35612725,
-1.2573904
],
[
-0.38401984,
-0.05675496,
-0.68175893
],
[
0.69602724,
-1.96995878,
1.16833198
],
[
-1.15335937,
0.72081882,
-0.42461288
],
[
0.20705129,
0.50700534,
-0.06412355
],
[
-0.43560764,
0.06867549,
0.02702789
],
[
-0.55305369,
0.16054266,
0.49090563
],
[
0.13094,
0.35120819,
-0.45016743
],
[
1.03206466,
-0.03578433,
-0.47378815
],
[
-0.09972741,
-0.5665838,
0.450047
],
[
-0.12724132,
0.0672118,
-0.45058087
],
[
-0.52700816,
-0.50104486,
0.11820156
],
[
0.51133605,
-1.49553418,
-0.00897631
],
[
0.34061163,
-0.05836619,
-0.3258426
],
[
-0.32669674,
-0.93525106,
0.02626876
],
[
-0.20399734,
-0.73514658,
-0.12608451
],
[
-0.50363017,
0.49222961,
-0.3250835
],
[
0.54733697,
-0.31869683,
-0.49006312
],
[
-0.34332442,
-0.14174189,
0.83148921
],
[
-0.34782886,
0.07545563,
0.53934473
],
[
-1.55909152,
-0.23250259,
-0.14500905
],
[
0.59752722,
-0.29137434,
0.01225072
],
[
-0.3220385,
0.9714311,
0.72898527
],
[
0.35796873,
-0.07255614,
-0.01530642
],
[
-0.23932602,
0.35446264,
0.4779264
],
[
-0.13003407,
-0.49056566,
-0.00820038
],
[
-0.22013781,
0.13048998,
-0.75811489
],
[
-1.08576334,
-0.45888126,
-0.45753501
],
[
-0.26832113,
0.29333184,
-0.22852857
],
[
-0.0613524,
-0.22946919,
-0.22645326
],
[
0.42727821,
-0.51768848,
0.00861089
],
[
-0.6219506,
0.77490989,
-0.19487695
],
[
-0.49039483,
1.1815859,
-0.48424232
],
[
0.00010175,
0.04715179,
0.56130229
],
[
0.70165435,
0.20378093,
0.8333217
],
[
0.45795907,
1.10741996,
-0.32965566
],
[
-0.05270024,
0.31724207,
-0.60061137
],
[
0.11800928,
-0.52467314,
0.04444446
],
[
0.12824076,
0.86064721,
0.10816155
],
[
-0.22946502,
-0.11783458,
0.46020205
],
[
0.43047709,
0.4101208,
1.05628082
],
[
0.29898155,
0.33629917,
0.93679209
],
[
0.25809926,
-0.35301506,
0.01302939
],
[
-0.39797129,
-0.25367506,
0.0438513
],
[
-0.25158268,
-0.02123697,
0.16998798
],
[
-0.26868721,
-0.05031007,
1.17990578
],
[
0.30361327,
0.05458085,
0.11800955
],
[
0.2845149,
-0.17111013,
0.56991796
],
[
-0.01006673,
0.28573156,
0.08867332
],
[
-0.04481125,
0.56605859,
-0.85048185
],
[
-0.07282578,
0.13541394,
0.46529674
],
[
0.47092519,
0.22683415,
0.18825463
],
[
0.27052328,
-0.04423321,
0.07673396
],
[
0.65115096,
-0.14364928,
0.78782713
],
[
0.44400573,
0.61925294,
0.09611544
],
[
0.15559981,
-0.25840869,
-0.06367254
],
[
0.5753716,
0.04295775,
0.09171567
],
[
0.11343641,
-0.57919595,
-0.07399064
],
[
0.8191067,
-0.57011978,
0.0206257
]
] |
[
[
0.03021576265781946,
-0.008131456120920574,
0.00551681195147296
],
[
-0.008131456120920574,
0.025023621016252943,
0.0047108735154500645
],
[
0.00551681195147296,
0.0047108735154500645,
0.029098880045272973
]
] | true
| null | null | null | null | null | 2.393782
| 0.919826
| null |
CO_8572732869117776566299316
|
8572732869117776566299316065345163541481226966643588637662363291497438350881267645176927377136169727638411193355787151909737597750344699254267446279288746
|
3125074973420855162759648655810551803620428544252112565303484357708383652745553961856581695648710432614929155430693923037949076949839037044713286032807848
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20411084,
1.58644737,
8.67655742
],
[
1.17563297,
10.3343497,
6.45209941
],
[
1.88224745,
5.65189321,
4.18115613
],
[
2.34172397,
7.03993181,
1.00549053
],
[
10.91038169,
5.45180099,
10.21808165
],
[
9.19791765,
8.65095479,
4.90941141
],
[
7.56524605,
0.20031689,
7.81136469
],
[
5.74360933,
2.56452843,
6.26005468
],
[
9.65246049,
2.45598408,
0.19422997
],
[
9.81129876,
0.66966337,
5.44643101
],
[
1.41854795,
10.08401635,
9.75964462
],
[
5.9853168,
6.51509013,
4.45744854
],
[
4.64887717,
10.13568794,
5.8724074
],
[
6.16184413,
2.93260119,
10.00914569
],
[
5.26960855,
6.48747027,
9.50767313
],
[
10.84065329,
5.84812387,
7.04553382
],
[
7.45760002,
5.01364396,
1.18322728
],
[
3.98424151,
0.92109149,
3.02225634
],
[
8.27391367,
7.84747786,
8.23285742
],
[
10.33504794,
6.21593594,
2.14965816
],
[
2.42769623,
2.00930474,
5.92502977
],
[
4.21555288,
9.63351012,
0.34531588
],
[
0.47373952,
2.77026911,
3.36515813
],
[
9.18510291,
10.51850101,
10.83422445
],
[
2.7856168,
7.55265552,
6.98116509
],
[
2.96698445,
1.26405071,
11.09557046
],
[
2.84397056,
4.10520056,
8.53304725
],
[
3.66768252,
4.17107793,
0.75138082
],
[
7.24551049,
8.13209964,
0.39509102
],
[
7.49746407,
11.06795388,
2.29023875
],
[
3.37915001,
8.47220382,
3.73973473
],
[
8.4616381,
3.70566507,
4.81377131
],
[
0.9359434,
5.46599624,
8.60111417
],
[
7.61233348,
7.49128403,
4.77323701
],
[
5.94997302,
0.17958789,
6.46745628
],
[
10.69513155,
10.09707094,
5.49847251
],
[
3.91039776,
8.16091635,
1.78368987
],
[
0.11604939,
4.94389857,
3.35906895
],
[
10.13078859,
2.3533738,
4.38764276
],
[
3.5527338,
6.19544916,
8.11535615
],
[
9.85503978,
7.53171625,
6.66819247
],
[
7.9684769,
9.55814662,
7.23799378
],
[
1.22119204,
6.32485439,
6.00099033
],
[
8.41815563,
8.597256,
10.09325707
],
[
9.43185804,
0.8963328,
7.43511834
],
[
1.47741698,
8.79176797,
8.02191636
],
[
3.54537684,
6.04681055,
11.02597869
],
[
2.97365654,
0.03594164,
6.52793365
],
[
9.78235821,
4.81245583,
0.55295472
],
[
1.74825035,
3.78410295,
4.87836935
],
[
2.58528858,
3.37978356,
10.42783809
],
[
4.81311601,
1.84266313,
10.67575858
],
[
8.66353014,
0.90138238,
1.12585308
],
[
5.6528722,
3.98683009,
0.94716668
],
[
8.53142905,
9.61868755,
1.20059344
],
[
10.97896819,
9.78195092,
10.48846558
],
[
2.73512609,
5.21261241,
2.11997916
],
[
2.50334625,
8.68490119,
11.06797745
],
[
6.43159519,
4.39981896,
5.36055369
],
[
10.14815838,
7.5635848,
3.54932383
],
[
8.47963782,
10.63343568,
4.11510542
],
[
1.25294821,
0.8654984,
10.07739933
],
[
3.44084395,
10.85634857,
10.11484871
],
[
9.71253102,
6.29659362,
8.95081221
],
[
9.83639009,
4.53583442,
6.0871646
],
[
8.49225055,
6.8376582,
1.43063749
],
[
6.12184277,
9.77717279,
1.31422692
],
[
6.13943971,
6.26710381,
2.57941013
],
[
5.24998883,
8.4709178,
4.67086431
],
[
2.31582575,
8.85040146,
5.45406758
],
[
9.90701262,
1.00234817,
10.12303997
],
[
6.7504176,
6.13690246,
10.85615257
],
[
4.35109691,
8.69596948,
7.23499428
],
[
0.41906197,
10.9773799,
8.18371164
],
[
4.9723132,
4.40869884,
9.37073851
],
[
1.88830864,
1.34042379,
3.83408746
],
[
1.51169057,
2.70579581,
7.72523665
],
[
0.32904155,
6.55668782,
0.44490026
],
[
3.30759166,
11.18541334,
1.2884259
],
[
5.92104811,
0.90185085,
2.67687056
],
[
4.38433759,
1.91783096,
4.87501931
],
[
6.65851805,
6.8328931,
8.08703941
],
[
7.6214779,
11.10451106,
9.62300275
],
[
3.68648278,
6.52152259,
4.71963135
],
[
0.43806673,
1.03472055,
5.93994025
],
[
1.68938778,
7.39971791,
2.99005244
],
[
8.40808241,
4.32824362,
2.97422279
],
[
10.71263072,
3.38282498,
9.74743261
],
[
3.12200296,
2.35756732,
1.5823472
],
[
7.81865798,
3.30779831,
11.11284916
],
[
11.09115998,
2.49958121,
1.53947833
],
[
3.76975147,
10.44184833,
3.95030758
],
[
7.7225324,
2.00836677,
5.54117676
],
[
5.37671291,
8.28773946,
10.53786118
],
[
6.57654195,
2.24517772,
8.14320181
],
[
3.86153431,
3.25338451,
7.00788992
]
] |
[
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_4204"
] | 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_4470034383077281810737814
|
4470034383077281810737814796811051391768853655546904676839164441903190612011663926544390861694263760245296855041739116766505047539700926477631816510608092
| 2025-04-16T18:35:06
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.124446
|
[
[
-0.49210418,
-0.44511487,
0.72935724
],
[
0.1933511,
-1.40049573,
0.8143645
],
[
0.2220747,
1.07562012,
-0.2670581
],
[
-1.78280673,
0.55511176,
0.15000502
],
[
0.61544251,
-1.04314961,
0.24367987
],
[
-0.53388914,
-0.42908803,
0.13361188
],
[
0.36455147,
1.00459729,
-0.80654071
],
[
0.204171,
-0.31261436,
0.49697141
],
[
-0.48825679,
1.85233521,
-1.30707072
],
[
0.6024271,
0.1876203,
-0.8603088
],
[
-0.47684808,
-1.42906165,
-0.37797808
],
[
0.17317405,
0.31851783,
0.32913679
],
[
0.34031227,
-0.97675436,
1.01679189
],
[
0.47556721,
0.90340533,
-0.01119778
],
[
0.1705513,
-0.10803522,
0.40082823
],
[
0.01441702,
0.77659446,
-1.66743853
],
[
0.66809164,
0.47854335,
-0.87397738
],
[
-0.63130273,
-0.3111938,
-0.70667945
],
[
-0.88222093,
-0.12355536,
-0.9190131
],
[
-0.14594339,
0.21881247,
-0.67625232
],
[
0.52816089,
0.61403819,
-0.68613186
],
[
-0.44017448,
1.44655221,
-0.94152807
],
[
-0.71005141,
0.94437476,
-0.48362774
],
[
-1.10868023,
-1.04515123,
0.53127316
],
[
-0.37732227,
0.52645981,
0.63967822
],
[
0.11586955,
-1.31739865,
-0.33127887
],
[
0.05754805,
0.16753529,
0.96488081
],
[
0.36701505,
-1.0929175,
0.89820482
],
[
-0.30823721,
0.12463416,
0.89831792
],
[
0.16301934,
0.44993233,
0.50475061
],
[
0.3968191,
0.19257184,
-0.90333645
],
[
0.47289145,
0.18145807,
0.61547676
],
[
-0.08782078,
0.10663661,
0.50431216
],
[
-0.11950793,
0.00156368,
-0.23130063
],
[
-0.72108777,
0.17821053,
0.17632896
],
[
-0.34927181,
-0.45980195,
-0.09276707
],
[
0.76591308,
0.16962381,
2.42301703
],
[
0.52071673,
-0.34404904,
0.59759741
],
[
-0.40518847,
0.10327286,
0.7466125
],
[
0.40761738,
-0.15596222,
-0.11645282
],
[
0.28109689,
-0.41495398,
0.81520579
],
[
0.20717674,
-0.26193534,
-0.45074626
],
[
-0.84142407,
-0.76363319,
-0.61197043
],
[
0.03943427,
0.45057048,
0.67157535
],
[
-0.61750706,
-0.02793488,
-0.27633882
],
[
-0.20706881,
0.8102766,
0.44885948
],
[
-0.37425573,
0.5580756,
0.05143796
],
[
0.54883858,
-0.1475302,
0.37752255
],
[
0.5508939,
0.48045285,
-0.56070799
],
[
-0.16523514,
-0.54656995,
0.51061101
],
[
0.66795782,
0.20672662,
-0.51080161
],
[
0.21974494,
0.33049993,
-0.2900827
],
[
-0.11136149,
-0.70282554,
-0.1112877
],
[
-1.04703651,
-0.09663603,
0.86776652
],
[
0.38171792,
-0.58333276,
-0.86652574
],
[
0.82756573,
0.25533477,
0.11156845
],
[
0.384372,
-0.47712331,
-0.34931367
],
[
-0.83294552,
0.36106154,
-0.829283
],
[
-0.12981156,
-0.47080017,
0.12377812
],
[
0.05783144,
0.12336835,
0.18423418
],
[
-0.24847361,
0.1166304,
-0.13943657
],
[
0.35144262,
-0.13021846,
-0.20581509
],
[
0.35354748,
0.41959752,
0.24503804
],
[
-0.46749809,
0.38348657,
0.51728028
],
[
0.18683835,
-0.51028823,
0.11785547
],
[
0.7794688,
-0.43313606,
1.08837663
],
[
0.84676881,
0.29241166,
1.04742879
],
[
0.3898251,
-0.67045966,
-0.03839347
],
[
-1.26522891,
1.22831245,
-0.04529131
],
[
-0.24300799,
0.11896119,
0.63722766
],
[
-0.29857876,
-0.39372015,
0.39132107
],
[
-0.67020251,
0.18664826,
-0.45383131
],
[
0.83440001,
0.27905127,
-0.25208084
],
[
0.30769471,
0.49833652,
-0.88957155
],
[
-0.34626632,
-0.57303073,
-0.32351305
],
[
0.15487453,
-0.81620389,
0.61460424
],
[
-0.2587668,
-0.16385899,
0.45428975
],
[
0.44843766,
0.23112684,
0.01477196
],
[
-1.13791303,
0.96487458,
-0.09713028
],
[
1.24962367,
0.03831984,
-0.22644783
],
[
0.59497371,
0.07390966,
-0.09728469
],
[
0.73178831,
0.47608708,
-0.63362386
],
[
-0.21099379,
-0.43965362,
0.96399279
],
[
-0.06548894,
-0.62608787,
0.93409258
],
[
-0.01610606,
0.7590436,
-0.14443438
],
[
0.39896245,
-0.23663093,
0.13916343
],
[
-0.50998946,
0.50627679,
0.01155645
],
[
0.29966606,
-0.75908927,
-0.19081013
],
[
0.22777207,
-0.15362449,
0.5849259
],
[
-0.10412272,
-1.11905307,
-0.52983848
],
[
-0.05010522,
-0.16508994,
-0.24469992
],
[
-0.04452566,
0.44180685,
-1.07126884
],
[
0.44920046,
0.51813448,
-0.48422905
],
[
0.22952083,
-1.10828667,
-1.204469
],
[
-0.36795768,
-0.07516352,
-0.98228751
],
[
-0.19934831,
0.1379503,
-0.37548586
]
] |
[
[
0.034809406320105006,
-0.001953323915335465,
-0.0028790052670327917
],
[
-0.001953323915335465,
0.029513339575751224,
0.0047423587021299275
],
[
-0.0028790052670327917,
0.0047423587021299275,
0.026829453801751547
]
] | true
| null | null | null | null | null | 2.546842
| 0.966991
| null |
CO_1275248728475668632039362
|
12752487284756686320393623982542163442221228417204648471546608385800153175221570379695759873124910202868051710906149656559957887593397198941214274917326094
|
9199330254616000071703719826575401091693438977526848896086111218435734993868435139702181586572267001411374700235167185286046991534257597142509599002110746
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25730728,
1.52893845,
8.4811323
],
[
0.96628473,
10.34024752,
6.39455401
],
[
1.88180378,
5.57885567,
3.92210867
],
[
2.29497654,
7.01384394,
0.93425258
],
[
10.98056928,
5.13111215,
10.20692408
],
[
9.24150719,
8.5726958,
4.73262714
],
[
7.58099912,
0.36065168,
8.26244001
],
[
5.90734932,
2.67563439,
6.39119639
],
[
9.77772114,
2.27682524,
0.2731105
],
[
9.58090067,
0.7211461,
5.44737782
],
[
1.48697583,
10.06534684,
9.75907463
],
[
5.9605384,
6.5316187,
4.40651326
],
[
4.49123417,
10.88306139,
5.98301033
],
[
6.14028161,
2.61133885,
10.25959845
],
[
5.18705419,
6.48763296,
9.59461112
],
[
10.92295206,
5.96786499,
7.08057613
],
[
7.19651607,
4.87011339,
1.2886883
],
[
3.97614066,
1.03205538,
3.07804305
],
[
8.52381513,
7.88094219,
8.34342647
],
[
10.18081932,
5.90591954,
2.05526884
],
[
2.34710947,
2.1016544,
6.00235803
],
[
4.21688059,
9.57001036,
0.22791273
],
[
0.72876035,
2.59377453,
3.1729958
],
[
9.55758196,
10.45048417,
11.14670253
],
[
2.84321817,
7.60007695,
6.68070426
],
[
2.60745995,
1.34929981,
0.07679918
],
[
2.83241034,
4.27158419,
8.52403651
],
[
3.66945129,
4.24269033,
0.38750815
],
[
7.290966,
8.11929453,
0.24071603
],
[
7.40138506,
10.92599767,
2.27281696
],
[
3.46205661,
8.50164581,
3.70163084
],
[
8.5400173,
3.81369223,
4.75064248
],
[
0.92159135,
5.26319829,
8.47659866
],
[
7.64255177,
7.44429109,
5.06991513
],
[
6.16913367,
0.45026525,
6.79224381
],
[
10.52664186,
10.2096562,
5.43320681
],
[
3.55882479,
8.38820811,
1.6210928
],
[
0.21451712,
4.73747811,
3.05439398
],
[
10.29502766,
2.13747901,
4.11848253
],
[
3.53146699,
6.26873867,
8.10826
],
[
9.82420765,
7.74631336,
6.61768998
],
[
7.94989689,
9.79541076,
8.04120492
],
[
1.31447662,
6.38515491,
5.95883296
],
[
8.67978521,
8.66821786,
10.20715543
],
[
9.39820168,
1.06561125,
7.46055443
],
[
1.68590916,
8.76918591,
7.802287
],
[
3.74132007,
6.15035675,
11.1450568
],
[
2.697974,
0.15424606,
6.63127456
],
[
10.04663098,
4.3379748,
0.61574083
],
[
2.03648524,
3.71619022,
4.67331399
],
[
2.0670876,
3.80616725,
10.49641065
],
[
4.20039756,
2.09635365,
10.65401536
],
[
8.79792909,
0.73649118,
1.24856208
],
[
5.62637396,
3.7873014,
0.62799068
],
[
8.56040653,
9.49507966,
1.38401684
],
[
11.29907367,
9.76779668,
11.07509286
],
[
2.78445201,
5.27126572,
2.04853943
],
[
2.48094217,
8.49620581,
10.80357994
],
[
6.66402172,
4.38198297,
5.38524962
],
[
10.0490955,
7.40189126,
3.42081364
],
[
8.38252362,
10.51517466,
4.10034811
],
[
1.09151389,
0.94544855,
10.09768002
],
[
3.22072867,
10.8834509,
10.25555856
],
[
9.9042652,
6.24663222,
8.86194672
],
[
9.77772556,
4.80042838,
5.96379088
],
[
8.44719077,
6.65107012,
1.11210874
],
[
6.12612511,
9.80812716,
1.00024042
],
[
6.0486908,
5.62322956,
2.72445966
],
[
5.52890765,
8.14967008,
3.54521132
],
[
2.04512379,
9.03964813,
5.13547856
],
[
9.73145794,
0.82402862,
10.05465457
],
[
6.57729922,
6.15097965,
11.11438136
],
[
4.29885216,
8.98748064,
6.57661968
],
[
0.17008024,
10.72161811,
8.32183178
],
[
4.73220284,
4.44316152,
9.61157395
],
[
1.96889076,
1.29149667,
3.95102349
],
[
1.51571709,
2.790508,
7.72682607
],
[
0.26801005,
6.36795948,
0.47009095
],
[
3.61850966,
11.22346738,
1.43040399
],
[
5.88035452,
0.87592963,
2.77586602
],
[
4.34015981,
1.64836858,
5.17012319
],
[
6.83047039,
6.89924065,
8.50688006
],
[
6.78826124,
0.7364172,
9.97634845
],
[
3.73192991,
6.70211134,
4.70240862
],
[
0.33464447,
1.02752062,
6.27965798
],
[
1.69453219,
7.40969415,
2.94750011
],
[
8.70546999,
4.45076705,
2.87713839
],
[
10.54986552,
3.23286194,
9.67845841
],
[
2.96686538,
2.53317831,
1.72532682
],
[
7.87921964,
3.22709282,
0.04749518
],
[
0.16680306,
1.98747949,
1.38409445
],
[
4.0775918,
10.48104518,
4.12576687
],
[
7.84361347,
2.01023569,
5.45737864
],
[
5.4393591,
8.38210352,
10.5056175
],
[
6.6925731,
2.69835683,
8.26655536
],
[
3.98349195,
3.21447147,
7.13410418
]
] |
[
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_1913"
] | 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_1050200872772512006169582
|
10502008727725120061695821770095464492976197326804564780332357574929213988533317594693166785293511280796511491698037030786074935617944382525281427323440311
| 2025-04-16T18:45:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.651174
|
[
[
-0.06545163,
-0.16552302,
0.55417029
],
[
-0.23770941,
0.58438764,
-0.09202028
],
[
0.87042279,
0.41636056,
0.13425236
],
[
0.12444599,
0.92692238,
0.18972402
],
[
0.48382316,
-0.6787638,
-0.77544235
],
[
-0.20413202,
2.04010935,
0.04111834
],
[
-1.52104474,
-0.78404355,
1.14165163
],
[
0.07950911,
1.05023146,
-0.03501682
],
[
0.3333306,
0.80913659,
0.59932252
],
[
0.30393804,
-0.28965581,
1.20661294
],
[
-0.32353351,
0.14495181,
-0.68451667
],
[
-1.8089661,
-0.60593983,
0.61622193
],
[
-0.17118905,
-0.5059273,
-0.0981732
],
[
-0.34405529,
-1.32132507,
-0.09619222
],
[
-0.08343052,
0.52570345,
0.52378539
],
[
-0.81558079,
0.0220158,
1.01985031
],
[
-0.61426449,
-1.29863929,
-0.40234511
],
[
-0.3189278,
1.35507954,
-0.79966802
],
[
0.54993866,
-0.0722936,
-0.72062779
],
[
-0.01828152,
0.6509783,
0.36973321
],
[
0.23114817,
-0.25451571,
-0.09572624
],
[
-0.18617357,
-1.376706,
-0.69798916
],
[
0.04891438,
-1.45509005,
0.66725827
],
[
1.04594423,
1.54914307,
-0.95233884
],
[
0.3203756,
0.24234878,
0.80834495
],
[
-0.19709668,
-0.36900686,
0.99933408
],
[
0.11090901,
0.04043393,
1.15607688
],
[
1.85753331,
-0.37102198,
-1.01102099
],
[
-0.87436929,
0.41251835,
0.24642939
],
[
0.43876016,
0.49658349,
0.08556467
],
[
-0.92333683,
-1.74821303,
-1.46726306
],
[
-0.40177158,
-0.04397247,
1.67796889
],
[
0.30506133,
0.03653564,
-0.1797666
],
[
0.69641433,
0.36605663,
0.27347861
],
[
-0.4087968,
0.6307145,
-0.14341497
],
[
-0.63480002,
-0.60602299,
-0.08116369
],
[
-0.10441742,
-0.29338728,
0.9262475
],
[
-0.44342371,
-0.21769913,
-0.17609712
],
[
1.09016282,
0.99986148,
-1.09579503
],
[
0.60690823,
0.59952809,
0.54307847
],
[
0.72875416,
-0.70948054,
0.71818289
],
[
0.32300229,
-0.1761858,
0.36604422
],
[
1.0724377,
0.71653913,
-0.99811834
],
[
-0.63953443,
-1.10450116,
-0.43635421
],
[
1.10230821,
-0.3624095,
-0.59840637
],
[
0.10628377,
-1.09604422,
0.81919022
],
[
-0.22788687,
0.13706232,
-0.07740244
],
[
-0.2155754,
-0.33223803,
0.65459797
],
[
0.04098832,
0.51040643,
0.82797724
],
[
0.21538355,
0.37484362,
0.18520633
],
[
-0.11948335,
0.46974556,
-0.10478446
],
[
0.26018124,
0.342005,
-0.22227055
],
[
-0.49341263,
-0.56658731,
0.46253916
],
[
-0.72465834,
0.60595727,
0.31783422
],
[
-0.4673737,
0.11058027,
0.96815755
],
[
-0.43006159,
0.20961895,
-0.00008807
],
[
-0.77840539,
0.0995148,
0.18874484
],
[
-0.56058331,
-0.53164192,
-0.66192144
],
[
-0.59481661,
0.60836729,
-0.47845714
],
[
1.06806913,
-1.45978687,
-1.54912388
],
[
-0.42364225,
0.05536626,
0.21422866
],
[
-0.78298425,
-0.75587678,
-0.49509948
],
[
-0.66232785,
1.18267563,
-0.02142365
],
[
-0.97093504,
0.42543157,
-0.03468975
],
[
-0.30517573,
-0.22137153,
-0.469782
],
[
0.20383636,
-0.00788626,
-0.71308188
],
[
1.65923195,
0.53006973,
0.50695552
],
[
-0.20896045,
-0.53010644,
-0.3217839
],
[
0.67604915,
0.46831036,
0.69516682
],
[
-0.24775839,
-0.46297655,
-0.9273629
],
[
-0.01956134,
-1.19530335,
-0.36911113
],
[
0.89490036,
0.60908722,
-0.13214906
],
[
-0.21781672,
-0.21144627,
-0.44526621
],
[
0.57821016,
0.10126704,
-0.55384485
],
[
0.22921052,
0.53485455,
-0.21215788
],
[
-0.7981423,
0.4365531,
0.59542632
],
[
0.04336432,
-0.37939148,
-0.39778123
],
[
0.67998378,
0.04091568,
0.57951664
],
[
0.07125332,
1.26874113,
0.38875283
],
[
-0.38253818,
-0.55647675,
-0.03314811
],
[
-0.69104431,
-0.49355315,
-0.47343885
],
[
0.15616685,
-0.01095942,
0.19027479
],
[
0.8258161,
-0.16368097,
-0.19225148
],
[
-0.82584001,
0.1093687,
0.30331665
],
[
-0.28293839,
0.64576914,
-0.25630924
],
[
0.55752004,
-0.13881395,
0.94038136
],
[
0.50128069,
0.61457759,
-1.40670489
],
[
0.29023413,
0.0359804,
-0.15614535
],
[
-0.05088935,
-0.50242446,
-0.02951024
],
[
-0.01361529,
-0.24283113,
0.14613525
],
[
-0.38722374,
0.08328348,
-1.12976786
],
[
0.71824715,
1.59518857,
0.55764369
],
[
0.43900091,
-1.03546415,
-0.02219192
],
[
-0.18419152,
-0.52133475,
-0.65730431
],
[
0.62048948,
-0.21870627,
0.32206955
],
[
-0.06837171,
-0.29391717,
-0.48039511
]
] |
[
[
0.019742582858440372,
-0.008229607365894726,
0.0037153004685761552
],
[
-0.008229607365894726,
0.01093820733150471,
0.009065172541806199
],
[
0.0037153004685761552,
0.009065172541806199,
0.01979515685615477
]
] | true
| null | null | null | null | null | 2.462044
| 1.036492
| null |
CO_1054833351557066387182539
|
10548333515570663871825397506364020364391139215665096479032634861851143034866806846436145355954446234190175339331019548433363292376763910677291318755199157
|
5793322990708081915194332961878970889338190148644569915176303707066947369072866388943542275498332276940606942535520499370017059613379147116416515760831754
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14291662,
1.64580821,
8.81823403
],
[
1.11992738,
10.44891854,
6.48023386
],
[
1.81935518,
5.69403178,
4.14158065
],
[
2.1676257,
6.97876073,
0.99000926
],
[
10.66774021,
5.38819575,
10.33855953
],
[
9.10942661,
8.56473204,
5.05785482
],
[
7.64819752,
0.30876879,
7.77453833
],
[
5.88327414,
2.464048,
6.11971474
],
[
9.61948334,
2.43664011,
0.21908825
],
[
9.70974735,
0.59877052,
5.23672158
],
[
1.48917399,
10.05800166,
9.82879884
],
[
6.02352889,
6.40814506,
4.55934562
],
[
4.58846574,
10.21829317,
5.93761781
],
[
6.20967828,
3.03575675,
9.97506935
],
[
5.1349634,
6.460705,
9.46216912
],
[
10.86033646,
5.94311921,
7.18203532
],
[
7.29584236,
5.08141043,
1.25351514
],
[
4.01529853,
0.86373417,
2.99638384
],
[
8.22475033,
7.92870893,
8.21043374
],
[
10.06700231,
6.09919511,
2.23910248
],
[
2.47709568,
2.11771268,
5.83177204
],
[
4.21387769,
9.50668236,
0.32927936
],
[
0.50830541,
2.87397858,
3.36402223
],
[
9.20753134,
10.52090798,
10.85352105
],
[
2.76832236,
7.62073378,
6.8795832
],
[
3.37440655,
1.18456134,
10.96422414
],
[
2.88459607,
4.13885827,
8.49776555
],
[
3.6539553,
4.1568266,
0.81653401
],
[
7.23034939,
8.12539198,
0.27624709
],
[
7.45938953,
10.89679609,
2.2329281
],
[
3.43887102,
8.47600375,
3.72246555
],
[
8.60832056,
3.81320879,
4.85663066
],
[
0.74481557,
5.38063486,
8.80491161
],
[
7.56571691,
7.33461457,
5.10151789
],
[
6.02580851,
0.12983167,
6.47211408
],
[
10.71583166,
10.13707151,
5.49354812
],
[
3.77523701,
8.08235271,
1.75016018
],
[
0.11086374,
4.925451,
3.2381005
],
[
10.08360883,
2.31274184,
4.35870255
],
[
3.40783337,
6.07877654,
8.03992253
],
[
9.71921783,
7.63854882,
6.72409395
],
[
7.99649885,
9.64712405,
7.14039752
],
[
1.1248682,
6.3376561,
6.09560364
],
[
8.43988627,
8.73656167,
10.0346416
],
[
9.31158013,
1.12281981,
7.1630641
],
[
1.67050822,
9.00803392,
7.93982447
],
[
3.40685008,
5.93792144,
11.06333539
],
[
3.02667215,
0.13943097,
6.33301869
],
[
9.48472275,
4.74784884,
0.63241883
],
[
1.76334426,
3.7813271,
4.86005388
],
[
2.92896644,
3.21440712,
10.38171175
],
[
5.22234325,
1.45210098,
10.47395378
],
[
8.66520114,
0.74577246,
1.03357139
],
[
5.65363196,
3.87269381,
0.70979185
],
[
8.56111632,
9.49212616,
1.07335341
],
[
11.09531939,
9.84474756,
10.73725074
],
[
2.80609904,
5.15558908,
2.29620342
],
[
2.26035978,
8.69084252,
11.23385329
],
[
6.67243675,
4.39271318,
5.49902641
],
[
9.90753582,
7.59008168,
3.68727925
],
[
8.57671598,
10.58494917,
3.98802955
],
[
1.54580906,
0.95334468,
10.1210522
],
[
3.54759982,
10.53031943,
10.03467026
],
[
9.66109599,
6.33364555,
8.93016116
],
[
9.84677374,
4.59694251,
6.24877589
],
[
8.28017925,
6.8980668,
1.52932332
],
[
6.02385393,
9.54420584,
1.31817493
],
[
6.15499938,
5.98245802,
2.71884439
],
[
5.22606387,
8.41019243,
4.51283226
],
[
2.36585897,
9.04641153,
5.4700802
],
[
10.03956769,
1.09303035,
10.18567256
],
[
6.54074273,
6.09936494,
10.99930269
],
[
4.38485342,
8.78136574,
7.26116928
],
[
0.28252219,
11.03161831,
8.28929309
],
[
4.96202653,
4.42932565,
9.30036047
],
[
2.11883963,
1.5460838,
3.64192694
],
[
1.46669684,
2.83997406,
7.78332643
],
[
0.10271394,
6.46774325,
0.57684263
],
[
3.4929404,
11.09869662,
1.25051292
],
[
6.03899984,
0.83480608,
2.70107592
],
[
4.44747174,
1.96406652,
4.83026283
],
[
6.56497958,
6.89689023,
8.16490594
],
[
7.62513859,
11.2322496,
9.65275608
],
[
3.67259773,
6.50377451,
4.81242547
],
[
0.60050881,
1.01656641,
5.910571
],
[
1.5475171,
7.38217365,
2.93986966
],
[
8.54730515,
4.68814856,
3.13688251
],
[
10.75340351,
3.39620925,
10.03516808
],
[
3.47480371,
2.28505299,
1.46259963
],
[
7.88145202,
3.30023277,
10.9522871
],
[
11.08516925,
2.44594927,
1.68042305
],
[
3.78661358,
10.38101023,
3.8510436
],
[
7.66474127,
2.07983981,
5.23290137
],
[
5.42503549,
8.27993397,
10.50510223
],
[
6.56518317,
2.26355969,
8.03699996
],
[
3.91717363,
3.18291278,
7.06547995
]
] |
[
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_5504"
] | 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_1014646326494086950224625
|
10146463264940869502246254925238782158480613865777946749953354380504857244837287987198410338243782610102551274077657561890290746856144641445949923818979594
| 2025-04-16T16:51:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.340045
|
[
[
0.64410098,
-0.08805548,
-0.84198614
],
[
0.86581999,
0.71591522,
1.03348925
],
[
0.03441477,
-0.07046892,
-0.54370502
],
[
0.25152563,
-1.47067361,
0.40852753
],
[
-0.61209341,
-0.01994112,
0.97599177
],
[
-0.57014997,
-0.48930502,
0.08667151
],
[
-0.65129327,
-0.15805388,
0.72465263
],
[
-0.81611207,
-0.9252115,
0.03521735
],
[
-0.29154195,
0.51776941,
-0.46765527
],
[
1.45670144,
1.10880516,
0.41794355
],
[
-0.03992173,
-0.26760869,
-0.30239293
],
[
0.41404993,
1.18819722,
-1.38736755
],
[
-1.02169063,
-0.06875375,
1.38944024
],
[
0.38939752,
0.69068957,
-0.03688472
],
[
0.18496675,
0.14176538,
-0.26174099
],
[
0.384126,
1.12641304,
1.41863819
],
[
0.04414772,
0.15120292,
-0.11231478
],
[
-0.31999811,
0.67776163,
0.5267112
],
[
-0.67433099,
-0.58611315,
1.03152754
],
[
-0.43299836,
-0.90213551,
0.15519639
],
[
-0.93605468,
-0.48407533,
0.59806913
],
[
1.24159934,
0.33643707,
-0.32258425
],
[
0.05083921,
0.91849714,
0.4453044
],
[
1.43810536,
0.62011938,
-0.31848417
],
[
-0.19014385,
0.07241837,
-1.10617663
],
[
-1.37506714,
-0.10386084,
-0.43106366
],
[
-0.00720315,
-0.44951584,
-0.06062508
],
[
-0.32304083,
0.87020234,
-0.02690527
],
[
1.03309837,
1.52427546,
0.72928628
],
[
-0.6768216,
-0.87329386,
-0.24890707
],
[
0.68687929,
-1.22067992,
0.35392244
],
[
0.75728981,
0.65202672,
-0.39325133
],
[
-0.39859028,
1.18469747,
-0.43399379
],
[
-0.85307621,
0.01834833,
0.7192538
],
[
1.23902073,
0.96819082,
0.15600653
],
[
-0.87207411,
-0.13513152,
-0.5546359
],
[
-0.8142088,
-0.73001779,
0.89336204
],
[
0.98638211,
0.14515945,
0.33883463
],
[
-0.99068585,
-1.05206443,
0.59844698
],
[
0.10944317,
0.33109308,
0.06465378
],
[
0.68208901,
-0.21492875,
-1.28915637
],
[
0.36615926,
1.17407664,
-0.06622911
],
[
0.46139978,
-0.60315694,
0.55471941
],
[
-0.44871632,
-0.82620322,
-0.37268667
],
[
-0.9996568,
-1.31737423,
-0.24655008
],
[
0.36795717,
-0.48651954,
-0.44515943
],
[
0.10995594,
0.23185478,
0.07629678
],
[
0.16813741,
-0.32474396,
-0.43525623
],
[
-0.37319357,
0.39783372,
-0.34643914
],
[
0.12806346,
0.43204389,
-0.14776027
],
[
0.1462251,
0.12233726,
-0.69393449
],
[
0.7034651,
0.73161143,
-0.11878213
],
[
-0.17055153,
1.13235862,
0.03741479
],
[
-0.29931882,
-0.1123684,
-0.00645633
],
[
0.10783694,
-0.59996296,
-0.21221629
],
[
-0.78538893,
-0.05260166,
0.05029465
],
[
0.1699833,
-0.19536365,
0.40214397
],
[
-0.32283739,
0.9669314,
-1.35140931
],
[
0.45146464,
0.23218431,
0.01905102
],
[
0.77659269,
-0.33265712,
-0.22696206
],
[
0.50506519,
-0.03088564,
0.65953243
],
[
-0.73477729,
-0.55205892,
-0.36458981
],
[
0.02329867,
-0.46138847,
-0.06990813
],
[
0.47705381,
-0.21854994,
-0.61395283
],
[
-0.16086461,
-0.31596269,
-0.35472581
],
[
0.18610209,
-0.2835151,
0.0553017
],
[
-0.48034183,
-0.04092513,
-0.21908487
],
[
-0.6607141,
-0.60811171,
0.54116372
],
[
-0.28268655,
-0.24222673,
0.39889243
],
[
-0.55779767,
-0.45366688,
0.35990184
],
[
-0.43887326,
-0.18347842,
-0.61843442
],
[
-0.74666655,
-1.75470187,
-0.38805735
],
[
-0.54673421,
-0.17256717,
0.67680772
],
[
0.14198685,
0.09487029,
1.18119386
],
[
0.22881301,
-0.17277862,
0.39386955
],
[
-0.43520338,
0.48634223,
-0.7729107
],
[
-0.32095393,
0.09029774,
0.9052754
],
[
0.27508409,
0.22588894,
-0.29823207
],
[
0.70788478,
-0.82192597,
0.61528802
],
[
0.44186211,
0.2631491,
0.11624292
],
[
1.00151374,
-0.20305032,
-0.07419546
],
[
0.11261581,
0.16960261,
-0.32897153
],
[
0.75142809,
-0.13175536,
-0.7580601
],
[
0.09473923,
0.48580334,
0.32431622
],
[
-0.1531891,
-0.318692,
-0.42757311
],
[
0.13128142,
1.58373794,
-0.15453513
],
[
-0.38480467,
-0.13359201,
-0.60632826
],
[
0.19527311,
0.03154949,
0.10108881
],
[
0.46522462,
-0.61998128,
0.78944659
],
[
0.43957228,
0.20839199,
0.3744581
],
[
0.18618982,
-0.40610898,
-0.36618979
],
[
-0.04161983,
0.72431424,
-0.80069205
],
[
-0.28943682,
-0.73056152,
0.40337638
],
[
-0.76911091,
-0.06136118,
-0.3940868
],
[
0.36848651,
-0.4988761,
-0.36179342
],
[
-0.33145116,
0.75770752,
-0.32585687
]
] |
[
[
0.05290738894796386,
-0.0028776445431452397,
-0.0035544416052934583
],
[
-0.0028776445431452397,
0.03883624110613411,
0.004418473249513042
],
[
-0.0035544416052934583,
0.004418473249513042,
0.03650603720006548
]
] | true
| null | null | null | null | null | 1.980547
| 0.965165
| null |
CO_1027729776039169476031013
|
1027729776039169476031013841023376185822065033823388664774272899286775168075618329821589927404172325159032213921486760721842431655029314819501505479566295
|
1264014757751260245257440970439841190707449790484135291292329363303937163612998903811054000572153550142609282669520171510747757835091654035249747175247518
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25841848,
1.46984351,
8.38752041
],
[
1.04016836,
10.37006339,
6.29796257
],
[
1.9997639,
5.56650839,
4.02150146
],
[
2.20960769,
7.15899883,
0.82399203
],
[
11.23294648,
4.98074046,
10.12169561
],
[
9.14426067,
8.58420504,
4.78261074
],
[
7.58862504,
0.41424261,
8.3683397
],
[
5.90479462,
2.66249585,
6.39475647
],
[
9.71838851,
2.31235188,
0.09120493
],
[
9.56556725,
0.73256142,
5.33762109
],
[
1.41621996,
9.91778906,
9.69066442
],
[
5.76596888,
6.39278298,
4.49369234
],
[
4.6130231,
10.50667342,
5.94782528
],
[
5.95289208,
2.52915632,
10.28699693
],
[
5.19324137,
6.41857368,
9.7525198
],
[
10.83255357,
5.96444868,
6.94296332
],
[
7.31757232,
4.86440613,
1.28255289
],
[
4.10562598,
1.0350056,
3.07676644
],
[
8.45137093,
7.92381661,
8.44333805
],
[
10.29722593,
5.98357081,
2.07041894
],
[
2.59861565,
2.10262138,
5.90971482
],
[
4.52412816,
9.97390875,
0.14254943
],
[
0.75824086,
2.56278798,
3.0936971
],
[
9.49946419,
10.32045445,
0.0247093
],
[
2.95257383,
7.52814653,
6.74146793
],
[
2.42088456,
1.27893944,
0.11199805
],
[
2.81199766,
4.20704076,
8.5687802
],
[
3.5946059,
4.17797854,
0.5683441
],
[
7.23400578,
8.09047023,
0.52674142
],
[
7.53741558,
11.12741986,
2.38559822
],
[
3.22500251,
8.94583106,
3.2977081
],
[
8.45754712,
3.88047698,
4.77923714
],
[
0.85980632,
4.99540078,
8.2498991
],
[
7.4735671,
7.52254917,
4.68895206
],
[
5.97460845,
0.29711204,
6.87469133
],
[
10.57926412,
10.14247072,
5.42335713
],
[
3.43367529,
8.83623431,
1.24074243
],
[
0.15959361,
4.64679593,
3.06109586
],
[
10.38375436,
2.21179305,
4.16078368
],
[
3.50098528,
6.19253747,
8.14382108
],
[
9.5190037,
7.68306987,
6.74179094
],
[
7.82632027,
9.77145329,
8.02057245
],
[
1.03669121,
6.62749061,
5.75078546
],
[
8.54178358,
8.79500301,
10.42435165
],
[
9.33961997,
1.28589148,
7.34763257
],
[
1.8464813,
8.91111018,
7.76535924
],
[
3.71593871,
6.18854788,
11.20216171
],
[
2.96676284,
0.117476,
6.62928362
],
[
10.04755446,
4.3290973,
0.49132343
],
[
1.9042406,
3.61517084,
4.70984907
],
[
1.93233335,
4.16450396,
10.49473365
],
[
3.9347001,
2.17793763,
10.70357705
],
[
8.94459931,
0.58293917,
1.24489924
],
[
5.55465711,
3.83452455,
0.82459045
],
[
8.58759224,
9.45381403,
1.63117972
],
[
0.10184326,
10.06571913,
11.19994451
],
[
2.8104582,
5.27140315,
2.08254496
],
[
1.89272649,
8.15235869,
10.53607383
],
[
6.51952282,
4.39774622,
5.40794339
],
[
10.0272357,
7.45156692,
3.54014678
],
[
8.31543149,
10.67852526,
4.20220712
],
[
1.1277399,
1.05982864,
9.96633426
],
[
3.12971861,
10.8302122,
10.2762044
],
[
10.00725887,
6.33838153,
9.0066899
],
[
9.68833189,
4.68874903,
6.09655476
],
[
8.52746336,
6.65286631,
1.27836991
],
[
6.2122783,
9.8776965,
1.3440284
],
[
6.3083819,
5.78091788,
2.73226209
],
[
4.79683136,
7.91373421,
3.54309043
],
[
2.40965052,
9.27108344,
5.12063118
],
[
9.40880252,
0.6278247,
10.03461872
],
[
6.6389952,
6.2806816,
11.20998657
],
[
4.66518957,
8.58677186,
6.43406356
],
[
0.16929171,
10.69852078,
8.1289984
],
[
4.74065514,
4.39083724,
9.59601519
],
[
2.12612703,
1.11365965,
4.0107351
],
[
1.69111169,
2.65819765,
7.68418164
],
[
0.29972339,
6.32285042,
0.56236935
],
[
3.35480903,
0.10200709,
1.43254901
],
[
5.96656968,
1.05542111,
2.44596819
],
[
4.47154794,
1.94765714,
4.95104819
],
[
6.79994496,
6.89607631,
8.56040018
],
[
6.30590605,
0.5606365,
10.09547574
],
[
3.68441978,
6.0234787,
5.10614409
],
[
0.42318162,
1.05280795,
6.26700026
],
[
1.85225858,
7.37151334,
2.94057764
],
[
8.7048762,
4.52201543,
2.93482937
],
[
10.54707346,
3.07313067,
9.61679506
],
[
2.58091345,
2.6847395,
1.64553075
],
[
7.72436462,
2.99678298,
11.23870846
],
[
11.32319202,
2.00352633,
1.34760355
],
[
4.45639432,
10.56421836,
3.97836385
],
[
7.84431227,
2.07853929,
5.2257872
],
[
5.52432836,
8.44689451,
10.61199122
],
[
6.65218959,
2.53684116,
8.3129544
],
[
4.1129323,
3.07792002,
7.20997025
]
] |
[
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_1211"
] | 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_1013222496605843180717660
|
1013222496605843180717660019191538775164681690043065037913581536691600303859378688823386204928639410536625195985868044407365829538065511138515197062522012
| 2025-04-17T17:45:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.561618
|
[
[
-0.86668726,
0.52302272,
-0.22634613
],
[
0.70421359,
0.6351073,
-0.2170054
],
[
0.22099388,
-0.03063589,
-0.51838302
],
[
0.33585656,
1.28749216,
-0.75836114
],
[
-0.26620789,
-0.55794464,
-1.02159893
],
[
0.2078782,
-0.15782057,
-0.25692564
],
[
-0.80090792,
0.86086183,
0.02546821
],
[
-1.49715175,
-0.30497205,
-0.25664357
],
[
-0.7304029,
0.05949071,
-0.61086334
],
[
-0.42009313,
1.08695237,
0.07684717
],
[
-1.28017315,
0.95736291,
0.24204074
],
[
0.86705176,
-1.60792985,
-0.28511522
],
[
0.07706037,
1.32341144,
-0.28962233
],
[
1.08645272,
0.01555434,
0.96745879
],
[
0.35644583,
0.0616788,
0.29856241
],
[
1.1052986,
0.45379246,
-0.93101609
],
[
-0.4713917,
0.09144494,
-0.0555182
],
[
0.04391521,
-0.2024422,
1.05416323
],
[
0.22293435,
-1.46654411,
1.21604893
],
[
1.13708722,
0.23626385,
1.07480421
],
[
1.28560574,
-0.19683762,
0.63368172
],
[
-1.51286355,
-0.78162192,
1.249935
],
[
-0.99413622,
0.60391367,
-0.59639075
],
[
0.97574609,
-2.06487171,
0.40084256
],
[
-0.06010416,
1.16771687,
-0.46267946
],
[
-0.74777447,
-1.48729906,
0.22713337
],
[
-0.29956431,
0.59141896,
-0.15270909
],
[
0.5539829,
0.19423775,
-0.09743122
],
[
-1.01688992,
-0.49106999,
-0.88502835
],
[
0.17647851,
-0.38920885,
1.6514535
],
[
-0.63914052,
0.90807066,
-1.22452702
],
[
-1.60699736,
-1.34194091,
-1.08824413
],
[
-0.03125782,
0.56152039,
-0.52682205
],
[
-0.18390501,
-0.48735023,
0.0671861
],
[
0.31354828,
-0.70918031,
1.03941193
],
[
-0.10416411,
-0.80836104,
-0.06335038
],
[
0.27592236,
0.14292965,
0.8661106
],
[
0.19865871,
-0.24512164,
-0.1649822
],
[
0.27446023,
-0.52995234,
0.51649347
],
[
-0.4157306,
-0.06840531,
-0.52664079
],
[
-0.62831316,
0.44005818,
0.54441878
],
[
-0.05226476,
0.48850889,
-0.29123576
],
[
0.1962605,
-0.93283716,
0.70521018
],
[
0.08659658,
0.6873774,
-1.26497214
],
[
-0.42037381,
-0.07985464,
-0.81934754
],
[
0.06534548,
-0.6622726,
0.37808125
],
[
0.61629848,
-0.08279872,
-0.35778263
],
[
-0.16668061,
-0.6861012,
-0.22644922
],
[
0.37486242,
0.42531246,
-0.08782434
],
[
-0.63621151,
1.8431898,
-0.94868377
],
[
0.83978545,
-0.15624694,
0.67342442
],
[
0.51988664,
-0.13900748,
-1.33107029
],
[
0.05373381,
-0.24475054,
-0.37260199
],
[
-0.35924141,
0.6315501,
0.35252387
],
[
1.52844662,
0.55147191,
0.47446736
],
[
0.06529269,
0.65226014,
-0.0946644
],
[
-0.66424461,
-0.07059927,
1.13813737
],
[
0.17635896,
-0.58761381,
0.10665743
],
[
0.83204399,
0.54765716,
-0.03066299
],
[
-0.56489818,
-0.51762622,
-0.47336328
],
[
0.49952988,
0.13666377,
-0.11661485
],
[
-0.11337941,
-0.2564232,
-0.1168697
],
[
-0.01836985,
0.30979541,
-0.02241831
],
[
-0.3076949,
0.26437783,
0.75786314
],
[
0.07037433,
-0.0474135,
0.3633249
],
[
-0.23267624,
-0.17907267,
0.01376419
],
[
-0.63081617,
-0.10692305,
-0.46904436
],
[
-0.10970596,
0.3630303,
0.89539952
],
[
-1.51852404,
0.70478977,
-0.11680035
],
[
0.1980752,
-0.27516333,
-0.63314706
],
[
0.38000609,
0.45840218,
-0.32215003
],
[
-0.44907072,
0.20719987,
0.54457587
],
[
0.04860146,
-0.37071749,
-0.06525595
],
[
-0.29672607,
0.43932822,
0.08093278
],
[
-0.49844269,
0.28399471,
0.19758589
],
[
0.17466011,
-0.66298877,
0.37925853
],
[
1.2507837,
0.39479948,
-0.28314291
],
[
-0.82788231,
-0.18499532,
-0.26922592
],
[
0.20280657,
0.30129538,
-0.26522927
],
[
-0.82412477,
0.33977583,
-0.47706167
],
[
0.03247413,
0.03100495,
-0.26199623
],
[
0.14873465,
0.14636363,
-0.91195732
],
[
0.08046005,
0.01464524,
-1.26991105
],
[
0.24112087,
0.0529812,
-0.35216595
],
[
0.17760765,
-0.64212081,
-0.64143951
],
[
0.69991919,
-0.33732892,
0.68864676
],
[
0.69871673,
0.0939667,
-0.13458365
],
[
-0.2067199,
-0.36078839,
1.75007387
],
[
-0.00102055,
0.99757943,
0.9060591
],
[
0.7928956,
-0.69754797,
0.00280612
],
[
0.23524341,
0.75140162,
0.00756253
],
[
0.11758812,
-0.91612661,
0.48603113
],
[
0.96250828,
0.37114687,
0.39260349
],
[
0.90407841,
-0.76060463,
-0.08592774
],
[
0.48477107,
-0.75888102,
0.6456358
],
[
-0.75192895,
-0.02077242,
0.30770047
]
] |
[
[
0.0511628762745706,
0.0012123311093068722,
-0.0010851394518114291
],
[
0.0012123311093068722,
0.02979704131256289,
0.006622986986729098
],
[
-0.0010851394518114291,
0.006622986986729098,
0.03424054281394243
]
] | true
| null | null | null | null | null | 2.35956
| 1.027217
| null |
CO_1137662052334312869543942
|
11376620523343128695439424276844595121046989459999139780312353357317083621641148446385622061987038010345183546974234498363325459545604772134790287700019685
|
6633644903317301024141281514962329210625134917567973685980347639520156962441474045087737872972054607916560379513128390374198685627596221481359019461041061
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26368513,
1.41248336,
8.47600703
],
[
1.02533073,
10.29333661,
6.47901208
],
[
1.78555777,
5.66088491,
4.19062311
],
[
2.32874404,
6.97543857,
1.14040928
],
[
0.01682416,
5.04400739,
10.25764773
],
[
9.29952605,
8.60171588,
4.71815012
],
[
7.5720652,
0.54370074,
8.27818865
],
[
6.00512743,
2.58897964,
6.10162212
],
[
9.71663549,
2.42775548,
0.01796878
],
[
9.67050054,
0.7251648,
5.33297654
],
[
1.46045358,
9.77404561,
9.7543118
],
[
6.03042031,
6.49997594,
4.36030817
],
[
4.45315011,
10.61741083,
6.03745574
],
[
5.96034364,
2.72693018,
10.06171073
],
[
5.19104389,
6.46582913,
9.6512565
],
[
10.85226676,
6.02900616,
7.17979263
],
[
7.23210797,
4.83363632,
1.13764091
],
[
3.96572517,
1.03692743,
3.00535492
],
[
8.41929107,
8.03584604,
8.34051908
],
[
10.13764591,
5.96125624,
2.00848051
],
[
2.3298123,
2.09943177,
5.98570246
],
[
4.29934567,
9.73408424,
0.19791151
],
[
0.73649741,
2.65833677,
3.1084237
],
[
9.21175387,
10.48415673,
10.96840474
],
[
2.94248146,
7.49253481,
6.85829872
],
[
2.53944322,
1.22551336,
11.28079389
],
[
2.9076193,
4.08971397,
8.5735351
],
[
3.5536652,
4.14449065,
0.56516594
],
[
7.19956213,
8.11504889,
0.56581036
],
[
7.43859221,
11.13467112,
2.21934283
],
[
3.59799819,
8.47765231,
3.79398798
],
[
8.74735783,
3.89712066,
4.75702634
],
[
1.03884552,
5.20990283,
8.39738901
],
[
7.73470328,
7.42256418,
4.88489925
],
[
6.06029736,
0.43913522,
6.60611514
],
[
10.62964606,
10.25105846,
5.39221842
],
[
3.71078772,
8.44486119,
1.71412631
],
[
0.18522921,
4.82624073,
3.21488998
],
[
10.24816603,
2.38951315,
4.17121604
],
[
3.63519526,
6.2359233,
8.25241143
],
[
9.82840287,
7.75912696,
6.63050336
],
[
7.98635981,
9.93022472,
8.19376016
],
[
1.15898952,
6.63628381,
5.87130753
],
[
8.39115108,
8.52975001,
10.39061542
],
[
9.34319977,
1.06465934,
7.33133557
],
[
1.77329546,
8.82146918,
7.91775088
],
[
3.6350669,
6.07047821,
11.18770033
],
[
2.81271675,
0.16951376,
6.74812415
],
[
9.95599526,
4.43562862,
0.47568492
],
[
1.93707477,
3.66348028,
4.85496839
],
[
1.83566362,
4.07073425,
10.51098624
],
[
3.9021222,
2.37575533,
10.5742296
],
[
8.72942836,
0.79732045,
1.06140356
],
[
5.51753006,
3.65056618,
0.72129066
],
[
8.39776255,
9.51867254,
1.31732872
],
[
10.96583713,
9.70818885,
10.78554182
],
[
2.8814946,
5.18708047,
2.13206824
],
[
2.28143127,
8.53641088,
11.0076025
],
[
6.61048393,
4.35929463,
5.23730698
],
[
10.29144865,
7.53809524,
3.45734317
],
[
8.40324073,
10.5931282,
4.07047968
],
[
0.90179115,
0.91756653,
10.22664894
],
[
3.1848507,
10.83850895,
10.1519429
],
[
10.04973675,
6.33807382,
8.95074446
],
[
9.85179715,
4.77672798,
6.07701071
],
[
8.45386705,
6.7370323,
1.35564934
],
[
6.07596001,
9.93345681,
1.20416033
],
[
6.09427412,
5.75741642,
2.53100644
],
[
5.58485988,
8.2588192,
3.79283339
],
[
2.34905419,
9.1254901,
5.41765157
],
[
9.32318601,
0.82451828,
9.8538947
],
[
6.71088992,
6.10583558,
10.99960089
],
[
4.50488582,
8.82996838,
6.8206079
],
[
0.23695507,
10.6868944,
8.25952084
],
[
4.88533589,
4.38209955,
9.41814566
],
[
1.8979033,
1.30896876,
3.92258303
],
[
1.53407686,
2.57693429,
7.95601202
],
[
0.44127084,
6.32413032,
0.61917221
],
[
3.36507451,
11.25975242,
1.37015241
],
[
5.96763613,
0.98624899,
2.78168828
],
[
4.32465385,
1.76817756,
4.99633615
],
[
6.78178776,
7.05066702,
8.49999158
],
[
6.55556756,
0.7737125,
10.05844012
],
[
3.74996475,
6.62613265,
4.98425454
],
[
0.3433757,
1.13504542,
6.31163575
],
[
1.81536072,
7.41347403,
3.08563703
],
[
8.59339059,
4.59651062,
2.88201451
],
[
10.59841661,
3.2154491,
9.46672304
],
[
2.73527337,
2.40164789,
1.63129007
],
[
7.71576923,
3.30227447,
11.03918838
],
[
11.16727009,
2.02052677,
1.42259929
],
[
4.04369367,
10.57885297,
4.01147288
],
[
7.83554717,
2.05718048,
5.19362318
],
[
5.27002174,
8.35135807,
10.53236363
],
[
6.6084258,
2.63940158,
8.02195816
],
[
3.93249254,
3.25994194,
7.01546871
]
] |
[
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_2206"
] | 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_1013277727422926221106477
|
10132777274229262211064776864006368446283616425210669249381751157305464745840844069953025177548506359485458073504554766014926316097980080869446228004568661
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.225869
|
[
[
1.08248241,
-0.0510746,
0.4432219
],
[
-0.09250662,
-0.89780019,
0.12996176
],
[
-0.14527468,
-1.09645992,
-0.19133707
],
[
-0.67075676,
-0.68959247,
-1.29382428
],
[
0.74259581,
-1.33687223,
2.27662068
],
[
2.28482807,
-2.1667478,
0.68617019
],
[
-0.2352274,
0.6865888,
0.37859704
],
[
0.6140045,
-0.29029934,
0.8632924
],
[
-0.52785338,
-0.15186486,
-0.24611203
],
[
-0.11869641,
0.08063847,
0.28392981
],
[
-0.79347788,
-0.96120393,
0.6117662
],
[
-0.02515632,
-1.4700413,
0.47185183
],
[
-0.88380019,
0.18836965,
-0.94446952
],
[
-0.55734936,
0.39515093,
-0.15060047
],
[
-1.96947239,
-0.08030363,
0.90806177
],
[
0.19729523,
0.79405094,
-1.31110444
],
[
-0.11020813,
0.17409557,
0.87699814
],
[
-0.33442876,
-0.49850633,
0.1967398
],
[
0.37388382,
1.01146617,
-0.69434365
],
[
-0.03954174,
0.03038217,
0.62991336
],
[
0.47044844,
0.64703114,
1.79322667
],
[
0.3794893,
-0.93816225,
0.72254471
],
[
-1.13110134,
1.04294329,
0.64173775
],
[
-0.44007635,
1.44538682,
-0.79563343
],
[
0.35168019,
-1.19051774,
-0.1255363
],
[
-1.7577563,
1.18212586,
0.29018647
],
[
0.22536828,
-1.38146137,
1.10569727
],
[
1.72898805,
1.60423348,
-0.62451763
],
[
1.5343365,
-1.04328651,
-0.03240666
],
[
-0.78457059,
0.53908595,
-0.42892714
],
[
0.18857976,
-0.16462486,
-1.06806136
],
[
0.45532036,
0.03896973,
0.35533642
],
[
-1.10249409,
0.63328649,
-1.00639794
],
[
0.28976737,
-0.49529178,
0.16667849
],
[
0.05748156,
0.3141353,
-0.15246637
],
[
0.79687133,
0.68475546,
0.57310087
],
[
-0.07756165,
0.56402447,
0.37181774
],
[
0.38144369,
-0.98077144,
-0.34865582
],
[
1.25313336,
0.5431225,
-0.84997814
],
[
0.69044491,
1.24181529,
-0.0686705
],
[
-0.17643242,
-1.41555883,
0.00931161
],
[
0.106878,
-0.14517104,
-0.31338101
],
[
-0.67984958,
0.20541139,
1.26739786
],
[
0.30553291,
-0.57245313,
-0.63290183
],
[
-0.51612568,
0.11994995,
0.56312781
],
[
0.06367833,
-0.11564527,
-0.45441142
],
[
-0.06460334,
0.78483626,
-0.03689474
],
[
0.7174841,
-0.8365092,
0.46332581
],
[
-0.67827095,
0.30119569,
0.02304891
],
[
-0.22370908,
-0.32822772,
0.13607403
],
[
0.25350365,
-0.32070201,
0.1181584
],
[
0.51983153,
-0.23640846,
0.05539883
],
[
0.49826467,
-0.21709789,
-0.40847016
],
[
-0.67066468,
-0.39058337,
0.13019748
],
[
-0.53949139,
-0.06946532,
1.44437994
],
[
-0.20797495,
-0.45781143,
0.8793911
],
[
-0.3615543,
-0.26134492,
0.68980164
],
[
1.17631263,
0.88200655,
-0.40567227
],
[
1.06858256,
-0.01681872,
-0.00730299
],
[
-0.58755937,
0.41406511,
-0.07655148
],
[
-0.53357946,
1.0603054,
-0.25906528
],
[
0.19973518,
0.00212084,
-0.38926772
],
[
0.91461064,
0.19657151,
0.04857852
],
[
-0.60862478,
0.13117761,
-0.88224809
],
[
-0.235383,
0.45247934,
0.16476476
],
[
0.12929314,
-0.48630441,
-0.62778025
],
[
-0.62389873,
1.3642383,
0.9206429
],
[
0.14165345,
0.04148243,
-0.76177525
],
[
-0.87532586,
1.44075705,
-0.79663741
],
[
0.13820899,
0.10452709,
-0.04933828
],
[
-0.54149328,
-0.57686991,
0.51289666
],
[
0.42621709,
0.83577768,
-0.62291155
],
[
0.51225364,
0.6914346,
0.00112915
],
[
0.16039032,
1.40940693,
-1.32361367
],
[
0.31644952,
-0.0348628,
-0.05538033
],
[
-0.1856746,
-0.21866016,
-0.28491544
],
[
-1.40227526,
-0.56100913,
-1.07869025
],
[
-0.61286811,
0.39562927,
-1.09341892
],
[
0.7380087,
-0.18740331,
-0.3581867
],
[
-0.41230424,
0.03388661,
0.32760753
],
[
-0.92578607,
-0.43514253,
-1.16918965
],
[
0.52241735,
-0.42203125,
-0.62525725
],
[
0.17956111,
0.53349396,
-0.21807298
],
[
-0.04886339,
0.1675618,
0.01292565
],
[
-0.49186663,
-0.34989789,
-0.75060175
],
[
0.22289396,
1.13329262,
0.73875761
],
[
0.01760763,
-0.23696364,
-0.0672749
],
[
0.43011989,
1.22284536,
-0.15723448
],
[
0.13809664,
-1.83413214,
1.73493732
],
[
1.29851208,
0.54775982,
1.06076495
],
[
-0.36965404,
-0.20810219,
-0.10046894
],
[
0.2470189,
-0.51820955,
0.01451682
],
[
-0.53525795,
0.22781755,
-0.55684913
],
[
-1.15764153,
-0.48715089,
-0.15103416
],
[
0.46889178,
-0.83036156,
-0.36749794
],
[
-0.03307262,
-0.00782793,
-0.55633481
]
] |
[
[
0.02203915433016909,
-0.005808369357776114,
-0.0005888447364366884
],
[
-0.005808369357776114,
0.02032523458227709,
0.009282295301858897
],
[
-0.0005888447364366884,
0.009282295301858897,
0.01968662073863661
]
] | true
| null | null | null | null | null | 3.222742
| 1.110364
| null |
CO_2753266019641791982722631
|
275326601964179198272263115881914723447739774876625719599141240192210584755286246323660777483209772098355806212359476499928577824112328861339306111983309
|
1820690167258184961701028643675845932485716705179949318983509345344937020039441060583590156936868624472248810679290901055684947632624383119980121055505353
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24535539,
1.50378957,
8.58899687
],
[
0.90001297,
10.39707122,
6.45763628
],
[
1.87732328,
5.76489245,
4.12166285
],
[
2.36345121,
6.97337229,
1.09993752
],
[
10.9568256,
5.23915687,
10.25531633
],
[
8.97392585,
8.70588329,
4.83332747
],
[
7.60317365,
0.32540499,
7.90615304
],
[
5.7591418,
2.75799173,
6.22886511
],
[
9.74220493,
2.40538868,
0.17708066
],
[
9.82041826,
0.89570673,
5.46547496
],
[
1.43129211,
9.97356002,
9.69467111
],
[
5.93049469,
6.61458443,
4.58998186
],
[
4.44868241,
10.64196038,
6.08696894
],
[
6.29981098,
2.53246954,
9.95507382
],
[
5.31217095,
6.28817757,
9.54528996
],
[
10.90597948,
6.00376029,
7.22260802
],
[
7.21236362,
4.86701,
1.29631342
],
[
4.05056108,
0.99961332,
2.89380473
],
[
8.39626841,
7.90135294,
8.28981107
],
[
10.11153606,
6.04461873,
2.15743069
],
[
2.48422004,
2.17312846,
5.81777846
],
[
4.12012939,
9.460768,
0.17527359
],
[
0.71731456,
2.81932142,
3.18097679
],
[
9.41752197,
10.36803664,
10.95976664
],
[
2.76705662,
7.63507982,
6.8715339
],
[
2.97747539,
1.11580592,
11.03562138
],
[
2.91515073,
4.24359635,
8.593101
],
[
3.60072827,
4.0895532,
0.64937011
],
[
7.11703462,
8.10634043,
0.30700013
],
[
7.50614783,
10.8218894,
2.16316537
],
[
3.46140686,
8.57015617,
3.82310901
],
[
8.57546384,
3.86899052,
4.85610463
],
[
1.02748561,
5.27372016,
8.79641626
],
[
7.51761368,
7.51635961,
5.40394984
],
[
5.91468385,
0.3740832,
6.81391996
],
[
10.4296387,
10.25936495,
5.33690688
],
[
3.84902207,
8.20373968,
1.80214729
],
[
0.11539397,
4.98643435,
3.36741373
],
[
10.2455881,
2.41819753,
4.27411533
],
[
3.54091073,
6.14066342,
8.08479786
],
[
9.97503264,
7.83863719,
6.86164558
],
[
8.00066948,
9.75072463,
7.59111901
],
[
1.22328291,
6.32584142,
5.99021468
],
[
8.27602369,
8.8433189,
10.09084728
],
[
9.49248145,
1.07131534,
7.42554476
],
[
1.7061025,
8.82723434,
8.02028921
],
[
3.54093203,
5.9377106,
11.0522185
],
[
2.6914475,
0.18094913,
6.53418665
],
[
9.8375056,
4.52497142,
0.53142178
],
[
2.07828698,
3.80590259,
4.67337517
],
[
2.47102678,
3.40509004,
10.42814478
],
[
4.58482714,
1.68814278,
10.26765353
],
[
8.77842199,
0.69733274,
1.18046548
],
[
5.57057309,
3.81912271,
0.92194347
],
[
8.63355135,
9.3970233,
1.11926653
],
[
11.13422133,
9.64808921,
10.7453005
],
[
2.80843463,
5.16908087,
2.15572151
],
[
2.17755956,
8.50398865,
11.1077171
],
[
6.53536198,
4.38397504,
5.34498949
],
[
9.96946904,
7.47273041,
3.63697457
],
[
8.18993134,
10.23112661,
3.91806934
],
[
1.24234737,
0.74946375,
10.04314216
],
[
3.31536973,
10.60617996,
10.05534624
],
[
9.89043386,
6.38959745,
9.10331681
],
[
9.84192537,
4.68272228,
6.21768646
],
[
8.315746,
6.78147201,
1.43483497
],
[
6.11370883,
9.57656734,
1.11880927
],
[
6.20565607,
5.75166271,
2.91416846
],
[
5.42139236,
8.37509053,
4.11212212
],
[
2.02249698,
9.00960635,
5.36688147
],
[
9.95707802,
0.88327594,
10.10764594
],
[
6.49086132,
6.05186115,
11.17882714
],
[
4.34584181,
8.81121084,
6.77654762
],
[
0.06939577,
10.61695787,
8.28866192
],
[
4.97280988,
4.28103814,
9.47586882
],
[
1.97256788,
1.41534656,
3.90322774
],
[
1.80243473,
2.7073943,
7.87675331
],
[
0.40580764,
6.20978909,
0.74624672
],
[
3.37450535,
11.13091945,
1.32691273
],
[
5.95473313,
0.77260594,
2.46278056
],
[
4.48058632,
1.75501036,
5.01000684
],
[
6.75129564,
6.89808266,
8.377766
],
[
7.1108991,
0.49163556,
9.7526357
],
[
3.67684745,
6.68562333,
4.90980636
],
[
0.41580325,
1.16983779,
6.34292706
],
[
1.74721087,
7.4029687,
3.00276702
],
[
8.66515287,
4.58205751,
2.99558907
],
[
10.62566373,
3.18182707,
9.73779546
],
[
3.08821552,
2.35541358,
1.44563838
],
[
7.77409976,
3.06810455,
11.12593535
],
[
0.04219227,
2.3827741,
1.43484313
],
[
3.905771,
10.61534534,
4.0970537
],
[
8.01849381,
2.00991982,
5.51434328
],
[
5.43240978,
8.30164603,
10.40336592
],
[
6.70328088,
2.67004178,
8.02244873
],
[
4.0163796,
3.36424474,
6.98040443
]
] |
[
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_3876"
] | 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_1013463939381174581200444
|
10134639393811745812004440511683212392814772508421499957093615382246920751350797294557717814872944080078411602123501581471273471627852170427182566908917971
| 2025-04-16T21:26:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.946851
|
[
[
-0.51995853,
0.31983637,
-0.19329272
],
[
-0.01572704,
0.91824433,
-1.97230066
],
[
1.30739543,
-0.2292948,
-0.20780976
],
[
0.67122136,
0.44491361,
-0.58494956
],
[
0.47569969,
0.81824635,
0.38518542
],
[
-2.00919384,
-1.30894425,
0.05821746
],
[
0.44387207,
-0.35591279,
-0.3783497
],
[
1.47992007,
-0.29061539,
-0.97418012
],
[
-0.21571128,
-0.0538068,
-0.1712532
],
[
-0.7560263,
0.11244919,
0.4537006
],
[
-0.30986353,
0.57202661,
0.36432396
],
[
-0.01272654,
-0.01155374,
-0.88842183
],
[
-0.52803762,
0.2515668,
1.24625871
],
[
0.03106806,
0.72852844,
0.52709244
],
[
-0.3698587,
0.08791652,
-0.06918286
],
[
0.28321023,
-0.45967361,
0.95818033
],
[
0.62291371,
1.30645487,
1.3644451
],
[
0.50973143,
-1.4203109,
0.52390016
],
[
0.70273835,
0.89327673,
0.85003042
],
[
-0.96934243,
0.56345102,
-1.13111585
],
[
-0.65983952,
0.13204228,
-1.12136041
],
[
0.83873002,
-1.26737482,
0.94267975
],
[
0.53908655,
-0.347232,
-0.25763354
],
[
-0.80354711,
0.99801051,
-0.84775986
],
[
0.52410538,
-0.38810198,
-0.0637428
],
[
0.51936852,
-0.17435495,
0.27935511
],
[
-0.20791213,
-0.86781568,
0.58408486
],
[
-0.07883246,
-0.2978289,
-1.75362338
],
[
-0.22030369,
-1.47574125,
1.0456907
],
[
0.05620675,
-1.29195106,
0.65497498
],
[
1.61976254,
0.17262766,
-0.83814095
],
[
0.27905031,
0.49319532,
0.83981101
],
[
0.24975253,
0.46804953,
-0.72605975
],
[
1.01626383,
0.3948376,
-0.25955569
],
[
0.83464353,
0.78040635,
0.63101042
],
[
0.56737701,
0.16852856,
0.91160639
],
[
-0.40883145,
0.016674,
0.17808048
],
[
0.85304688,
-0.89632533,
0.43044127
],
[
0.03314124,
-0.08035762,
0.03133986
],
[
-0.62307421,
0.45238097,
-0.25713822
],
[
0.3680421,
0.77618368,
0.05794342
],
[
-0.55706386,
0.2327208,
-0.60021897
],
[
-0.08011588,
0.13830703,
0.83823674
],
[
0.39576394,
-0.12166114,
-0.35227785
],
[
0.13963893,
-0.12738605,
0.07668784
],
[
-0.31914964,
0.70927625,
0.20004122
],
[
-0.28485343,
1.47293356,
0.81978283
],
[
0.49278545,
-1.23133907,
-0.51380002
],
[
-1.41799422,
-0.67452152,
1.49392537
],
[
-0.25471653,
0.35216836,
-0.02627959
],
[
-1.27039136,
-0.68026684,
-0.38381348
],
[
0.85217571,
0.33429911,
0.39664635
],
[
0.49109024,
0.65708837,
-0.16744351
],
[
-0.41223716,
-0.69554615,
-0.21345498
],
[
0.11636509,
0.18828615,
0.52930925
],
[
0.54732873,
-0.27888969,
-0.11302184
],
[
-0.63291179,
0.46897692,
0.42863695
],
[
0.42070585,
-0.9257885,
1.07350259
],
[
-0.45412812,
0.69566797,
0.22488972
],
[
0.19421072,
0.3341162,
0.11513954
],
[
0.51093568,
0.19872266,
0.26450781
],
[
-0.12847844,
0.16051009,
-0.35966996
],
[
-0.39114739,
-0.70438483,
0.38837569
],
[
-0.41255701,
-0.14037031,
-1.04714458
],
[
0.04053172,
0.0098272,
-0.2925597
],
[
0.29546282,
-0.42673247,
-0.2673865
],
[
-0.51252833,
0.34564409,
-0.58674104
],
[
0.41572674,
-0.09057793,
-0.28255088
],
[
-1.23538369,
0.20732758,
0.01849209
],
[
0.05682201,
0.09513917,
0.04692915
],
[
-0.0285608,
0.49115239,
0.09737018
],
[
0.49155879,
-0.79744048,
0.20017958
],
[
-0.58714568,
-0.10303151,
0.17027178
],
[
0.36834723,
-0.38455327,
0.57824183
],
[
1.09656046,
0.0676156,
-0.51111752
],
[
0.16101684,
0.25823694,
-0.00936762
],
[
-0.05734202,
0.61848472,
0.2757206
],
[
0.62381538,
0.83555892,
-0.23417547
],
[
-0.21956918,
0.62238376,
-0.03713318
],
[
-1.15086554,
0.5586858,
-0.20881428
],
[
-0.67829049,
-0.22902226,
-0.00020396
],
[
-0.31168486,
-0.52904458,
-0.14877829
],
[
-0.01923205,
-0.92203185,
0.25138639
],
[
-0.89600461,
0.48922014,
-0.01665555
],
[
-0.1970803,
-0.57806118,
-0.67207825
],
[
0.06569616,
-0.44670741,
0.10736418
],
[
-0.17865264,
-0.45054953,
-0.50634989
],
[
0.08582105,
-1.38308427,
-0.55148245
],
[
-0.11043212,
1.22445425,
-0.77791964
],
[
0.89251012,
-0.07137201,
-0.32456097
],
[
-0.13474085,
0.54423636,
-0.27567634
],
[
-0.24384738,
-0.58889054,
-0.62304375
],
[
0.34062911,
-0.84001622,
0.34747672
],
[
-0.70341495,
0.61143237,
-0.01395563
],
[
-0.08090651,
-0.37588585,
0.57878549
],
[
-1.24995928,
0.23582383,
-0.00356974
]
] |
[
[
0.040224470956154904,
0.0006888898362833981,
0.0004392129000413386
],
[
0.0006888898362833981,
0.03159870117485614,
0.00543244601562969
],
[
0.0004392129000413386,
0.00543244601562969,
0.030571228074432282
]
] | true
| null | null | null | null | null | 2.398663
| 0.991009
| null |
CO_1230783327242271606526039
|
1230783327242271606526039430641482082539174319767127577714648949714080688610164562187769631196970587239278523844509378119010696013956045923555182266159162
|
5759235879796000604039778689799541667727921211952146134631583726558798437158852751392134248705485804299852503915544530328916530244843284414056374447291796
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23729102,
1.38915456,
8.56649899
],
[
1.02703684,
10.26487745,
6.57127553
],
[
1.69619378,
5.63411386,
4.07659174
],
[
2.28314679,
7.04982546,
1.00389261
],
[
11.31740726,
5.03021581,
10.15231768
],
[
9.32178851,
8.64513118,
4.69654977
],
[
7.44658011,
0.43776094,
8.13920893
],
[
5.80442352,
2.68773446,
6.27749426
],
[
9.68240529,
2.39527502,
0.10792281
],
[
9.70868645,
0.73456618,
5.39516705
],
[
1.50087527,
9.89884299,
9.6830249
],
[
5.9659495,
6.5542045,
4.55484189
],
[
4.46963257,
10.67709218,
5.87632324
],
[
5.99145617,
2.70938784,
10.07248661
],
[
5.23265212,
6.49121582,
9.66228638
],
[
10.84645187,
5.96817225,
6.99583029
],
[
7.10516431,
4.88400388,
1.23205957
],
[
3.95102678,
1.11561989,
3.02285183
],
[
8.45176723,
7.91556427,
8.25050648
],
[
10.13921517,
5.92503985,
2.03376637
],
[
2.47621333,
2.12512221,
6.12329465
],
[
4.22244521,
9.68207752,
0.06640443
],
[
0.65180732,
2.64642375,
3.23377906
],
[
9.64974446,
10.28988427,
11.24912915
],
[
2.96395697,
7.57408016,
6.71578214
],
[
2.63203477,
1.17203312,
11.26261041
],
[
2.91473392,
4.29944651,
8.60542484
],
[
3.56062971,
4.2060211,
0.78000992
],
[
7.29522138,
8.25259202,
0.33120141
],
[
7.44408081,
11.05810567,
2.25911806
],
[
3.42607531,
8.50985883,
3.70947486
],
[
8.58414828,
3.75950479,
4.67079226
],
[
0.98818396,
5.11094453,
8.30520646
],
[
7.57837202,
7.5407595,
5.10708965
],
[
5.96356316,
0.3364249,
6.71330119
],
[
10.64892828,
10.14794969,
5.32012974
],
[
3.61770107,
8.52322101,
1.65153757
],
[
0.10514685,
4.80799562,
3.15613335
],
[
10.31177556,
2.29968612,
4.27213334
],
[
3.71010784,
6.23011487,
8.10920738
],
[
9.71150388,
7.59744668,
6.59901605
],
[
8.06604167,
9.84741261,
7.9768005
],
[
1.13697915,
6.47262935,
5.81890904
],
[
8.58070897,
8.79632245,
10.23302884
],
[
9.25154755,
1.08680204,
7.33947484
],
[
1.77825497,
8.73708159,
7.89891516
],
[
3.73049661,
6.05971819,
11.23912981
],
[
2.79096945,
0.16079069,
6.75318042
],
[
10.12638321,
4.47491995,
0.3177325
],
[
1.93796505,
3.70540166,
4.81192142
],
[
2.12461181,
4.27277436,
10.55740805
],
[
3.95040365,
2.2124292,
10.37697192
],
[
8.7358444,
0.63749017,
1.07971892
],
[
5.46248623,
3.79678752,
0.8651209
],
[
8.66789983,
9.40046522,
1.3904331
],
[
0.1200784,
9.69210225,
11.13392008
],
[
2.82093804,
5.23928353,
2.25041877
],
[
2.53768056,
8.53224375,
10.67337281
],
[
6.70602536,
4.24849468,
5.33042411
],
[
10.11430081,
7.37562698,
3.46980194
],
[
8.40790023,
10.49995341,
4.04146073
],
[
1.07561626,
0.72349528,
10.13325809
],
[
3.31972991,
10.91554174,
10.02586834
],
[
10.15816702,
6.3898944,
9.01987104
],
[
9.75681801,
4.63334141,
6.08240029
],
[
8.36917243,
6.71728194,
1.33622845
],
[
6.19579641,
9.78376931,
1.19807772
],
[
6.10409604,
5.57728143,
2.87343974
],
[
5.41604062,
8.20409203,
3.70825228
],
[
2.18609321,
9.04105141,
5.33636102
],
[
9.72807765,
0.70632603,
10.05553567
],
[
6.50575152,
6.25782095,
11.17771435
],
[
4.56788697,
8.82347531,
6.53406985
],
[
0.06476062,
10.62281423,
8.27045703
],
[
4.76516379,
4.42404211,
9.59975689
],
[
1.88873237,
1.25515305,
4.03569297
],
[
1.77505403,
2.5353298,
7.98831982
],
[
0.38978313,
6.31241749,
0.60435338
],
[
3.59222794,
11.25087028,
1.2773004
],
[
5.98492197,
0.92359985,
2.76571905
],
[
4.41899944,
1.73837994,
5.01581289
],
[
6.8129975,
6.96856663,
8.43844844
],
[
6.58040986,
0.84740738,
9.8540992
],
[
3.76178,
6.57284546,
4.95660455
],
[
0.3604917,
1.10547314,
6.45891346
],
[
1.77110444,
7.44591778,
3.01072762
],
[
8.70163901,
4.53077611,
2.80950833
],
[
10.67567406,
3.15231993,
9.68286164
],
[
2.84716119,
2.33639466,
1.77009815
],
[
7.6623309,
3.18927466,
11.27303281
],
[
11.20475731,
2.03149344,
1.48988776
],
[
3.96222502,
10.59108571,
3.98023821
],
[
7.90202795,
1.97728414,
5.16024586
],
[
5.52974218,
8.41616095,
10.41746045
],
[
6.68443893,
2.68033423,
8.06565783
],
[
4.08689653,
3.30742262,
7.0636236
]
] |
[
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_3211"
] | 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_1013499584387447916156277
|
10134995843874479161562773478292552547813421589466246530283788428770598886676125881136824120545450846088103269860211214163151829052297798081594746217204116
| 2025-04-16T21:13:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.790421
|
[
[
0.39952467,
1.3260063,
-0.18660915
],
[
1.50903943,
0.12654118,
0.40965601
],
[
0.20237801,
0.21266572,
-0.23362276
],
[
0.07618798,
1.41996876,
1.07893171
],
[
-0.09947103,
-0.40131158,
-0.3403247
],
[
-0.46909056,
0.6619114,
-0.03072206
],
[
-0.12060965,
-0.34395344,
-1.91715105
],
[
0.19003418,
-0.78187326,
-1.29255657
],
[
0.5035524,
0.18226237,
0.1103592
],
[
-0.07746904,
1.49561928,
-1.93355094
],
[
-0.30469568,
-0.36857302,
0.72856224
],
[
0.74239082,
0.10083226,
-0.88200679
],
[
1.34823721,
0.19522941,
-0.14171648
],
[
-0.36342672,
0.28094156,
0.686957
],
[
-0.47361815,
-0.27408934,
1.3105636
],
[
-1.0480841,
0.04995258,
0.78120639
],
[
0.63938725,
0.14086187,
0.01155956
],
[
-0.41239706,
0.02789968,
-0.65260086
],
[
0.90586774,
0.69088399,
0.63710225
],
[
-0.52471492,
0.28066207,
0.22640655
],
[
0.50774698,
-1.09277009,
-0.03881111
],
[
0.46479779,
-0.77059186,
0.38663694
],
[
0.4961699,
-0.12954432,
0.3260287
],
[
0.47559187,
-0.26726459,
-0.37010748
],
[
0.49049698,
1.00626747,
-0.19406021
],
[
-0.79904867,
-0.54017381,
-0.26114028
],
[
-0.35867895,
0.53557695,
0.29571179
],
[
-0.32582235,
-1.39745315,
-0.9285821
],
[
1.39638026,
-0.24536965,
0.37810911
],
[
1.63237944,
-1.2040596,
-1.83583492
],
[
-0.17714413,
-0.81290187,
-1.18528017
],
[
0.29774386,
-0.09016266,
0.11302044
],
[
-0.82653361,
-0.43127212,
0.03046541
],
[
-1.26849895,
-0.45091893,
0.40498611
],
[
0.18411119,
-0.49529393,
0.36695395
],
[
-1.23491522,
-0.50782734,
-0.39528616
],
[
-0.36883183,
0.04473475,
0.62026845
],
[
-0.16647794,
-0.19421678,
-0.83409274
],
[
0.16299639,
0.16080971,
0.22927529
],
[
-0.26726063,
-0.64210031,
0.31060539
],
[
0.28852988,
-0.00120053,
-0.68977195
],
[
-0.20387015,
0.17305789,
-0.20936448
],
[
0.60857148,
0.18737484,
-0.50841685
],
[
0.12807265,
0.01191208,
-0.08097835
],
[
-1.02387972,
-0.16258842,
1.6175181
],
[
-0.69979156,
0.52999534,
0.02346521
],
[
0.13961769,
-0.32620446,
1.07962315
],
[
-1.04092814,
-0.04440687,
0.43136952
],
[
-0.06505683,
-0.21879066,
-0.11958583
],
[
-0.17678932,
0.34704737,
-0.418807
],
[
0.51184648,
-0.24326779,
0.76030617
],
[
0.39506452,
0.10239851,
-0.27106385
],
[
-0.04104642,
-0.55281153,
0.52583495
],
[
-0.42480232,
0.02307934,
-0.32741951
],
[
-0.55615315,
0.44577066,
-0.64786433
],
[
0.24902703,
0.80138444,
0.60011962
],
[
0.32039864,
-0.2691944,
0.43387393
],
[
-0.52486591,
0.02274578,
-0.34757509
],
[
0.18577449,
-0.15703915,
-0.08939549
],
[
0.4322833,
-0.74605993,
-0.97834671
],
[
0.51116592,
-0.04877023,
0.69339215
],
[
-0.36034612,
-0.04143548,
-0.19251214
],
[
0.84316689,
0.53487272,
-0.29204103
],
[
0.30073728,
0.04546849,
0.47307809
],
[
0.10166148,
-0.25219555,
-0.31044935
],
[
0.84163493,
-0.33676369,
1.16771069
],
[
0.40093181,
1.03941086,
1.07016584
],
[
-0.27660378,
0.41439303,
1.20497067
],
[
0.57532295,
-0.66068041,
0.13551316
],
[
0.64796147,
0.10650033,
-0.25747906
],
[
-0.68247282,
-1.32247823,
0.04928324
],
[
-0.34919409,
-0.19173735,
0.45432648
],
[
0.35903744,
0.33824442,
-0.3061591
],
[
0.58275467,
-0.2983752,
-0.14192017
],
[
0.2177573,
0.43754932,
-0.54277725
],
[
-0.6999813,
0.55103039,
0.13945515
],
[
-0.37507758,
-0.13494673,
0.38685097
],
[
-1.0735533,
-0.37274522,
0.23799983
],
[
-0.63475035,
0.18363839,
0.27518247
],
[
-1.77374921,
1.14818901,
0.95558884
],
[
0.58122049,
0.21151847,
-0.45711485
],
[
0.38348892,
-0.09873412,
-0.42767599
],
[
-0.2435268,
0.4692145,
1.16056724
],
[
0.01711171,
-0.99258075,
-0.15155898
],
[
-0.35145855,
0.15219948,
-0.27710202
],
[
0.32086882,
-0.41932927,
0.37064382
],
[
-0.19160066,
-0.08827942,
-0.48992719
],
[
0.63038401,
0.12399344,
-0.58608639
],
[
0.32857649,
0.96129264,
-0.71102538
],
[
0.0806106,
0.21770938,
-0.05747127
],
[
-0.39868557,
0.07249758,
0.29620803
],
[
-0.1637301,
1.02134734,
0.45830494
],
[
-0.60800188,
0.55220614,
0.07336135
],
[
-1.213631,
-0.55907351,
-1.26504936
],
[
0.72232662,
-0.5087622,
-0.04705032
],
[
-0.47972734,
0.23483271,
0.3577084
]
] |
[
[
0.014598822418417855,
-0.001218312428641825,
0.00556044712820216
],
[
-0.001218312428641825,
0.022249757390792657,
0.003605159596646637
],
[
0.00556044712820216,
0.003605159596646637,
0.025163530578713084
]
] | true
| null | null | null | null | null | 2.73582
| 0.960161
| null |
CO_1281080944532501590736944
|
12810809445325015907369442540873193615949554433568586503009833158022370958741374357158411987735759876754705819527869000061487435343279444212908550621689497
|
3698921657976627193639640071209067276414559062397764944530742813888091964563595795662301728463607088886172814842997791155989600244834633221686411635998605
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.24070153,
1.58818804,
9.07154886
],
[
1.10335644,
10.42168773,
6.46387852
],
[
1.80004124,
5.72498332,
4.07131784
],
[
2.27175164,
6.98105723,
0.88666665
],
[
10.85314219,
5.38821989,
10.27589748
],
[
9.24343118,
8.55843972,
4.98928838
],
[
7.58922675,
0.20377943,
7.74910507
],
[
5.81303036,
2.69202179,
6.24501606
],
[
9.65297837,
2.52895035,
0.30874171
],
[
9.89019322,
0.4910283,
5.32043144
],
[
1.37966029,
9.91942256,
9.69385063
],
[
5.91348756,
6.56016985,
4.55123207
],
[
4.4435388,
10.1802601,
6.03183164
],
[
6.26307174,
2.88871832,
9.95435508
],
[
5.21844044,
6.50530921,
9.39173602
],
[
10.8649656,
5.84168857,
7.11416824
],
[
7.27464148,
5.07170134,
1.20808488
],
[
4.09007776,
1.00616543,
3.08362716
],
[
8.2306247,
7.7774328,
8.13493497
],
[
10.12521842,
6.11653113,
2.18371253
],
[
2.45714162,
2.16436483,
5.85641812
],
[
4.1703891,
9.55604612,
0.21108279
],
[
0.49661728,
2.76974399,
3.31957481
],
[
9.18430712,
10.55176809,
10.87290456
],
[
2.66482577,
7.43070163,
6.91535751
],
[
3.24150197,
1.25126316,
11.18069991
],
[
2.93891005,
4.14026053,
8.59124647
],
[
3.74163991,
4.27890422,
0.73077542
],
[
7.14883962,
8.16065963,
0.23668543
],
[
7.49778911,
10.93047454,
2.34864882
],
[
3.32138482,
8.56971964,
3.73094674
],
[
8.492637,
3.82031673,
4.81720994
],
[
1.01789809,
5.45153486,
8.6822955
],
[
7.66569782,
7.40630038,
4.84216316
],
[
5.83383912,
0.23004608,
6.59872
],
[
10.78596475,
9.99516106,
5.50359924
],
[
3.81667065,
8.18583853,
1.73506853
],
[
0.06263746,
4.89748174,
3.35429037
],
[
10.05806658,
2.2536315,
4.14775141
],
[
3.67394504,
6.06635754,
7.99321067
],
[
9.78119263,
7.52057465,
6.74674727
],
[
8.05552117,
9.56526453,
7.21588869
],
[
1.05839296,
6.33276695,
5.95481573
],
[
8.24830549,
8.60755185,
9.95761153
],
[
9.39349199,
0.90266534,
7.07883523
],
[
1.57711114,
8.72986024,
8.02282657
],
[
3.40439859,
5.99883137,
10.82968594
],
[
2.97011673,
0.12134482,
6.43234849
],
[
9.71055107,
4.75475001,
0.60743003
],
[
1.86514617,
3.79872838,
4.85152285
],
[
2.69353973,
3.28664592,
10.40684761
],
[
5.03369229,
1.53478892,
10.4857432
],
[
8.66977623,
0.79877245,
1.06958157
],
[
5.61694143,
3.96945135,
1.03532124
],
[
8.63199796,
9.49527872,
1.16844834
],
[
10.8493903,
9.58450176,
10.31854633
],
[
2.675113,
5.23211714,
2.09889792
],
[
2.27855436,
8.63434929,
11.08374626
],
[
6.4883022,
4.55246235,
5.38774846
],
[
10.09770358,
7.57522206,
3.62024988
],
[
8.53789108,
10.51527322,
4.08222933
],
[
1.35982598,
0.81760544,
10.44201034
],
[
3.26724509,
10.67466777,
10.10597914
],
[
9.65291537,
6.15046495,
8.86327285
],
[
9.68094785,
4.57979262,
6.21075312
],
[
8.36364712,
6.85610316,
1.21196877
],
[
6.09868414,
9.64294899,
1.12113409
],
[
6.11461145,
6.05179283,
2.65803042
],
[
5.13973926,
8.57051736,
4.66733754
],
[
2.16868014,
8.97002248,
5.44396944
],
[
10.01705304,
1.14143925,
10.23162771
],
[
6.70033498,
6.11085299,
10.8042681
],
[
4.16471254,
8.69538227,
7.30289319
],
[
0.39690318,
11.11842239,
8.22872123
],
[
4.95480791,
4.32590486,
9.55656151
],
[
2.09331699,
1.47239187,
3.73216999
],
[
1.60954221,
2.71754478,
7.77722626
],
[
0.36179426,
6.467563,
0.50770495
],
[
3.81445618,
11.22261676,
1.282011
],
[
6.11178269,
0.81324255,
2.64113251
],
[
4.38247931,
1.95451752,
4.93816729
],
[
6.52377378,
6.85858581,
7.99822989
],
[
7.74185042,
11.10880609,
9.55803729
],
[
3.53905779,
6.70971097,
4.8756668
],
[
0.5596932,
0.97220034,
5.79769932
],
[
1.62151437,
7.461051,
2.93961837
],
[
8.62519887,
4.76446669,
3.02924804
],
[
10.74931229,
3.41659123,
10.01505077
],
[
3.36858668,
2.35936487,
1.59889719
],
[
7.7779611,
3.24914148,
11.21156444
],
[
11.3258429,
2.47408655,
1.48250905
],
[
3.84328037,
10.48309027,
3.90849394
],
[
7.66585961,
2.10345422,
5.36548624
],
[
5.40254542,
8.28368111,
10.47078434
],
[
6.6531645,
2.3508753,
8.08473022
],
[
4.00861783,
3.24423681,
7.06766089
]
] |
[
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_4755"
] | 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_1013541630530773351073359
|
10135416305307733510733594585300485276822199499160491621500512777207990073544558172786847520682057213731775716681124380705203114980832680359896810380239218
| 2025-04-16T16:26:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.346562
|
[
[
0.18201498,
-0.87504779,
-0.35220559
],
[
-0.73655929,
-0.41068278,
0.34036794
],
[
0.49494622,
0.10929098,
-0.98495305
],
[
0.18541931,
-0.39497284,
0.06176165
],
[
-0.51331671,
0.21680934,
0.45429917
],
[
1.11079992,
0.47193873,
-0.72376275
],
[
-1.25217892,
0.54553672,
-0.60801427
],
[
0.87284524,
-0.11972399,
-1.53580043
],
[
-0.76895927,
0.04299514,
0.78366117
],
[
-1.14923674,
0.36662446,
-1.00501318
],
[
0.06450718,
-0.07185867,
0.1041873
],
[
0.31727272,
-0.72098099,
-1.08809054
],
[
-0.57101882,
-0.6359882,
-0.47363031
],
[
-0.2681261,
-0.56369707,
-0.33704862
],
[
0.61395586,
-0.34598583,
-0.29868368
],
[
1.16913833,
1.1961101,
0.62518605
],
[
-0.90276562,
1.09479279,
-0.37806552
],
[
1.61851724,
0.03945561,
1.26258123
],
[
0.79327881,
-0.36187721,
1.13696272
],
[
-0.40240653,
-0.2915163,
-1.53037406
],
[
-0.46809699,
1.80451309,
-0.91625941
],
[
1.39857294,
-0.01010878,
1.16998745
],
[
-0.37555062,
0.70735953,
0.526123
],
[
-1.14646048,
0.24050334,
1.55302279
],
[
0.38080709,
0.06532908,
-0.53361761
],
[
-0.11235104,
0.09402985,
-0.67309899
],
[
0.39206266,
-0.02921263,
0.83307715
],
[
-0.09700671,
-0.20887404,
0.89358706
],
[
-1.31725593,
-0.79460185,
0.78498885
],
[
0.50923204,
-0.38183285,
0.37746445
],
[
-0.11729228,
0.10201682,
-1.48464993
],
[
-0.28153242,
-0.03314892,
0.48394888
],
[
-0.50085586,
-0.29234912,
-0.07456484
],
[
-0.14848991,
-0.14118408,
0.28639087
],
[
0.81860219,
0.79069689,
0.32946649
],
[
0.26884227,
0.83441642,
0.60814818
],
[
0.63699992,
0.43044169,
0.69859607
],
[
0.24403133,
-0.79971856,
0.64459262
],
[
1.01151722,
-0.25426885,
0.32063554
],
[
-0.25208034,
-0.6870509,
-0.32113124
],
[
-0.5613854,
-1.00157399,
-0.19493036
],
[
-0.08679474,
0.67928416,
-0.50756314
],
[
-0.7856014,
0.00854192,
0.22323569
],
[
0.48121813,
0.6920158,
-0.77614204
],
[
1.07825398,
0.15083682,
-1.49748255
],
[
0.19482099,
-0.20361419,
-0.20973852
],
[
-0.1826302,
0.04912157,
0.07557866
],
[
0.15643185,
0.20555891,
0.7167793
],
[
1.09046234,
-0.24176097,
0.0129718
],
[
0.16247218,
-0.47707478,
0.21744784
],
[
0.44257583,
-0.14384449,
-0.25077057
],
[
-0.21092018,
-0.23899456,
0.48137166
],
[
-0.3907955,
0.51063962,
-0.61661769
],
[
0.88590813,
-0.2762758,
-0.28976237
],
[
0.58344232,
0.8896952,
-0.46504232
],
[
0.6113752,
-0.16525929,
-0.28784731
],
[
-0.54908328,
-0.58504718,
-0.49082335
],
[
0.44522925,
-0.24020225,
-0.1716337
],
[
0.19781487,
-0.10167903,
0.1285541
],
[
-0.48191541,
0.57995186,
1.27308629
],
[
-0.67215383,
-0.39466543,
-0.08161629
],
[
-0.6981235,
0.92884175,
0.19794711
],
[
-0.27936118,
-0.37796204,
0.19886841
],
[
-0.04981901,
0.03787668,
-0.34070516
],
[
-0.24764691,
-0.24024417,
-0.22067084
],
[
-0.12920372,
0.96814946,
-0.20752018
],
[
0.35649572,
-0.15999853,
-0.89578644
],
[
-0.34005171,
0.26769129,
0.80344281
],
[
0.82646216,
-0.47774365,
0.24834494
],
[
-0.3087569,
0.48601639,
-0.37098053
],
[
0.37496319,
-1.12156686,
0.10280814
],
[
0.09259821,
-0.31526328,
0.13059538
],
[
-0.01067501,
-0.6305209,
0.26693761
],
[
-0.47371363,
0.89373935,
-0.86056678
],
[
-0.70277897,
0.54543109,
-0.23548258
],
[
-1.47078671,
-0.17496188,
0.77926311
],
[
-0.16671188,
-0.2507965,
-0.41072027
],
[
0.18852805,
0.13815348,
-0.1042734
],
[
-0.10720283,
-1.63987916,
-3.02326857
],
[
-0.55003797,
0.34723163,
-0.50139477
],
[
0.51770672,
0.08648351,
0.85317776
],
[
-0.561264,
0.05829181,
0.32326944
],
[
-0.19155461,
-0.41581028,
0.47793846
],
[
1.44258885,
0.17700547,
0.09218259
],
[
-0.23004465,
-0.16735727,
-0.06492363
],
[
-0.8351619,
-0.54807525,
-0.39060195
],
[
0.62815319,
-0.0982282,
0.01722893
],
[
1.04210188,
0.28745501,
-0.02593446
],
[
-0.03695134,
0.5248662,
0.4132143
],
[
-0.18534114,
0.03531894,
0.35087909
],
[
-0.77966329,
-0.02093989,
-0.83961013
],
[
-0.29333401,
-0.85636061,
0.70658684
],
[
-0.39814442,
-0.63154789,
0.56045698
],
[
-0.33425691,
1.28663254,
1.2478457
],
[
0.31164782,
0.13977128,
1.25115196
],
[
-0.55104263,
0.34834818,
1.03467552
]
] |
[
[
0.02000568382029907,
-0.00641167805511396,
-0.0010527434417048262
],
[
-0.00641167805511396,
0.01951436089136572,
0.004942776699641129
],
[
-0.0010527434417048262,
0.004942776699641129,
0.024866502545834678
]
] | true
| null | null | null | null | null | 3.441053
| 1.007919
| null |
CO_1208891505063176292025428
|
12088915050631762920254282578498700611435458671132486804949759306978261778868740525791678086484521798313425032156163704254648340564538112417498378554605928
|
12980221270909190702825223193621100445164813080175717876162029259753539095242576872875878140567836657795629164398331612494285876696293594660799259913800875
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08265112,
1.63127444,
8.87932478
],
[
1.14429532,
10.36585265,
6.4100627
],
[
1.80457001,
5.70109088,
4.29582399
],
[
2.12974478,
7.06842144,
1.14328212
],
[
10.82870696,
5.30516363,
10.25717834
],
[
9.14464327,
8.62387082,
4.91350535
],
[
7.66983741,
0.20558173,
7.81332742
],
[
5.77605354,
2.56923597,
6.2438916
],
[
9.76164825,
2.47188533,
0.28330834
],
[
9.90669755,
0.67405301,
5.47161841
],
[
1.41576496,
10.02334094,
9.7614391
],
[
5.87557571,
6.52439282,
4.69715035
],
[
4.6489371,
10.33729855,
5.84275933
],
[
6.28212963,
2.91596136,
9.92817996
],
[
5.2057424,
6.43039029,
9.53032612
],
[
10.76763909,
5.89262986,
7.1071054
],
[
7.37596993,
4.86391511,
1.22314106
],
[
4.02220038,
1.0722251,
2.84741509
],
[
8.19586734,
7.80404104,
8.03705785
],
[
10.07836132,
6.07330527,
2.26790548
],
[
2.58614079,
1.9863522,
5.79006117
],
[
4.10025577,
9.45508985,
0.17390079
],
[
0.55154068,
2.80639871,
3.34622078
],
[
9.23874437,
10.51872149,
10.8049081
],
[
2.78231979,
7.64278562,
7.04871754
],
[
3.19464124,
1.21862148,
11.07245511
],
[
2.7695132,
4.18926141,
8.5080265
],
[
3.65368316,
4.36229051,
0.62908047
],
[
7.24872321,
8.09767514,
0.27753832
],
[
7.52527155,
10.8947647,
2.27159314
],
[
3.35138366,
8.57075188,
3.79746094
],
[
8.51215465,
3.75512513,
4.7834949
],
[
0.92555431,
5.33221134,
8.71833809
],
[
7.59582361,
7.43420099,
5.13105833
],
[
5.9118714,
0.26669707,
6.58472121
],
[
10.67582339,
10.03693969,
5.4799215
],
[
3.65132843,
8.24149054,
1.77633948
],
[
0.14806806,
4.93091422,
3.17571126
],
[
10.0394621,
2.31629082,
4.12927178
],
[
3.56065282,
6.21204174,
8.22700854
],
[
9.91189067,
7.7043751,
6.70976943
],
[
7.97742328,
9.59241874,
7.26617275
],
[
1.20348622,
6.34466762,
6.14441463
],
[
8.26239163,
8.49261548,
9.95681302
],
[
9.49877343,
0.93922534,
7.52696305
],
[
1.53395971,
8.82708921,
8.05345545
],
[
3.43437591,
6.16705289,
11.04891333
],
[
2.91464736,
0.05181162,
6.27585589
],
[
9.47678492,
4.68892928,
0.47670854
],
[
1.72685733,
3.78675724,
4.91262413
],
[
2.57226515,
3.44153426,
10.36469986
],
[
4.94133118,
1.62096375,
10.23811048
],
[
8.9306251,
0.59104716,
1.20546821
],
[
5.52775634,
4.07963531,
0.88678063
],
[
8.54055851,
9.3824808,
1.10640737
],
[
10.95439598,
9.73634143,
10.54740893
],
[
2.85313118,
5.34628933,
2.23326719
],
[
2.11490941,
8.71013402,
11.18706429
],
[
6.52112923,
4.36544295,
5.37994331
],
[
10.05885852,
7.6035021,
3.46222802
],
[
8.63559917,
10.56487423,
4.09315215
],
[
1.39324,
0.78436737,
10.21957942
],
[
3.44716618,
10.6903021,
10.06388147
],
[
9.69956729,
6.19380955,
8.89361169
],
[
9.75209778,
4.64116333,
6.07374418
],
[
8.31712322,
6.70448839,
1.41549294
],
[
6.01821306,
9.61452677,
1.28989943
],
[
6.17627854,
5.98463001,
2.90419596
],
[
5.14848069,
8.57304498,
4.6582603
],
[
2.21634141,
8.90508218,
5.47426069
],
[
9.99780413,
1.07546932,
10.23237252
],
[
6.68489846,
6.11459129,
10.94123149
],
[
4.25222958,
8.99606935,
7.20287138
],
[
0.53287139,
11.04808094,
8.19655278
],
[
5.01169064,
4.32564167,
9.42980615
],
[
2.23162894,
1.68254383,
3.60361969
],
[
1.55084652,
2.69535937,
7.82651196
],
[
0.17821939,
6.35944294,
0.64126902
],
[
3.48156859,
11.24813408,
1.37522341
],
[
6.11459401,
0.76000578,
2.82803464
],
[
4.42390298,
1.8807405,
4.80274324
],
[
6.59789011,
6.7200033,
8.02355518
],
[
7.69696908,
11.28572576,
9.67148269
],
[
3.5362518,
6.57059711,
4.96349846
],
[
0.55475306,
1.03260475,
5.73484286
],
[
1.69180551,
7.4886337,
3.17003108
],
[
8.53489396,
4.56324955,
2.95612462
],
[
10.53537355,
3.35549787,
9.83380627
],
[
3.46418599,
2.41012239,
1.34031819
],
[
7.7761282,
3.02478465,
11.26865462
],
[
0.09331086,
2.5432547,
1.49843851
],
[
3.80796196,
10.59261837,
3.86503061
],
[
7.91017345,
2.00970898,
5.45189321
],
[
5.31765774,
8.24269861,
10.3057879
],
[
6.72256639,
2.28276192,
8.00555592
],
[
3.95917035,
3.18610057,
6.91591198
]
] |
[
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_5387"
] | 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_1013925956982182598786197
|
10139259569821825987861975819223100306951819703510833552661012025970048418677692959905706013600141692803177609456758418574920465216343768278436811840746726
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.708393
|
[
[
-0.75939707,
-0.12052822,
0.71915244
],
[
-0.37203283,
0.81366083,
0.47599029
],
[
-0.50022171,
-0.80017457,
-0.44358243
],
[
0.61559642,
-0.07859341,
0.51322994
],
[
-0.53165239,
-0.35246028,
0.45932456
],
[
0.04899858,
0.91925207,
0.70552391
],
[
0.25215083,
0.74624662,
-0.10608353
],
[
1.0763807,
0.61888342,
-0.21068958
],
[
0.48527547,
0.05717478,
0.43807123
],
[
-0.15786703,
-0.41788957,
0.54641271
],
[
1.39799883,
-0.0018373,
0.9430269
],
[
-0.08280074,
-0.92649052,
-0.31999218
],
[
-0.34738036,
0.05915567,
1.53492653
],
[
0.16681448,
0.16792036,
-0.01305204
],
[
0.39681248,
-1.43797223,
0.5672241
],
[
-1.37431545,
-0.81411476,
0.35189519
],
[
0.1203455,
-0.54897299,
-0.05359485
],
[
0.41876193,
1.89684647,
0.92749778
],
[
2.89358652,
0.69334857,
-0.83455046
],
[
1.13800763,
-0.62833042,
0.71655864
],
[
-0.07865205,
-1.43140908,
0.16325125
],
[
-0.95295865,
-0.05176795,
-0.44379905
],
[
-0.04569945,
-0.20720793,
-0.11456159
],
[
-0.49298327,
0.64079489,
0.38303495
],
[
0.6548977,
1.30753013,
0.44849595
],
[
0.38160972,
-0.45106653,
0.27329673
],
[
-0.50529866,
-0.58936019,
0.17891692
],
[
-0.16442295,
0.16787022,
0.59382264
],
[
-0.6884472,
0.75549142,
0.16317257
],
[
1.17121874,
-0.48655398,
-0.51777116
],
[
-0.98675493,
-1.12571942,
-1.3773344
],
[
-0.78819014,
-0.56479032,
1.43211568
],
[
-0.0294696,
0.27496891,
-0.12069253
],
[
0.20121536,
-0.17092283,
-0.13310849
],
[
-0.43394123,
0.02991097,
-0.13312447
],
[
-0.34744732,
-0.72668929,
0.2352985
],
[
0.63487486,
0.15551734,
0.75316158
],
[
0.51110901,
0.61745761,
0.40372556
],
[
-0.18718719,
0.36277948,
-0.01225741
],
[
0.26455597,
-0.03252228,
0.46861979
],
[
0.02166038,
0.61189706,
-0.61663238
],
[
0.21531172,
-1.0416412,
0.19776434
],
[
-0.3747248,
-0.22736689,
-0.27730208
],
[
0.38391045,
0.61439921,
0.51269189
],
[
0.68156439,
-0.82239769,
-0.74516431
],
[
-0.06855794,
-0.2478014,
0.01382606
],
[
-0.53298497,
-0.1481879,
0.0044685
],
[
0.41251605,
-0.30382657,
-0.98720183
],
[
-0.5181603,
-0.35921831,
-0.0032
],
[
-0.53712428,
1.12592671,
-0.57222474
],
[
0.90958564,
-0.18251505,
-0.15054841
],
[
0.35111072,
0.6481061,
-0.42382109
],
[
-0.46073137,
-1.12040352,
0.16351492
],
[
-0.58979859,
-0.18165219,
0.13070441
],
[
0.56238517,
0.57896969,
-0.48317739
],
[
0.0294029,
0.06224378,
-0.28198864
],
[
0.38056821,
0.01860225,
-0.3675181
],
[
-0.38527692,
-0.10047673,
-0.66912731
],
[
-0.47804213,
-0.29339919,
-0.35399967
],
[
0.1154693,
-0.19406612,
-0.46094373
],
[
-0.08708423,
0.62023404,
-0.46205901
],
[
0.07131795,
-0.33688883,
-0.17604388
],
[
-1.2417357,
-0.02925501,
-0.45821207
],
[
0.64341701,
-0.09724901,
-0.03360113
],
[
1.19958565,
0.1246545,
-0.2844205
],
[
-0.58982303,
-0.02093246,
0.09159397
],
[
0.0857912,
0.08679903,
0.3431228
],
[
-0.11012366,
0.8671993,
0.32051462
],
[
0.34137578,
-0.11840895,
-0.35688284
],
[
-0.92966575,
-0.07311662,
1.42560829
],
[
-0.35247382,
-0.0144649,
0.06943698
],
[
-0.4543746,
-0.12798509,
0.28584479
],
[
0.17447159,
0.39016368,
-0.18171644
],
[
0.33238212,
-0.21141304,
-0.13564084
],
[
-1.06998451,
0.22605115,
0.25202958
],
[
0.30058481,
-0.39685989,
-0.21637965
],
[
0.50751273,
0.39260049,
-0.15494115
],
[
-0.41405512,
0.37399985,
-0.42368098
],
[
-0.03441867,
-1.19018297,
-1.35588218
],
[
-0.44079989,
0.53340767,
-0.05934389
],
[
0.56315707,
-0.50908636,
-0.51672285
],
[
-1.20181023,
-0.62738814,
-0.7673194
],
[
0.00389288,
-0.50224654,
0.05229111
],
[
-0.06194108,
0.1175932,
0.51104576
],
[
0.45988449,
0.55105618,
-0.11235694
],
[
0.35225798,
0.57781708,
-0.28174974
],
[
-0.31129741,
0.52275298,
-1.38507692
],
[
-0.03077211,
0.04597546,
-0.24667875
],
[
0.13234215,
-0.1748552,
0.43652268
],
[
-0.57885908,
-0.28976244,
-0.15248323
],
[
-0.16372644,
-0.39503662,
-0.81533551
],
[
0.44317555,
0.28498807,
0.0710713
],
[
0.02143553,
0.12743842,
-0.33069746
],
[
0.32603672,
1.79576108,
0.33000317
],
[
-0.50115496,
0.56887638,
0.34168795
],
[
-0.4559652,
0.22744676,
0.18942467
]
] |
[
[
0.04803838961997167,
-0.002503457857222529,
-0.004009733263235494
],
[
-0.002503457857222529,
0.03965524389456876,
0.004625556598310338
],
[
-0.004009733263235494,
0.004625556598310338,
0.03186270138214215
]
] | true
| null | null | null | null | null | 3.090315
| 0.907304
| null |
CO_6460204178810085131380716
|
6460204178810085131380716606002996002810431952536714364087289835374313482408622828688779531990696696815051562272569877297422448858815215069474539418428056
|
12774134166840560673614128513633473134245068867128092422579431161933723779805033376593415537641806785640172662555968310945464328665332213613483474349316549
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04156416,
1.50151822,
8.28792561
],
[
1.15846406,
10.26533947,
6.24012158
],
[
2.06888798,
5.690476,
3.96300551
],
[
2.17801739,
7.26040307,
0.72298681
],
[
11.23904302,
5.09194986,
10.14046867
],
[
9.10429987,
8.40111791,
4.78785394
],
[
7.78660702,
0.4046407,
8.36752409
],
[
5.88961201,
2.46601968,
6.42884539
],
[
9.71001676,
2.37136321,
0.04514339
],
[
9.80915272,
0.75933269,
5.35569444
],
[
1.25529671,
9.92227613,
9.60972044
],
[
5.83613437,
6.33975094,
4.46480232
],
[
4.54759211,
10.56984971,
5.98089998
],
[
5.84005372,
2.51648615,
10.36416873
],
[
5.03406367,
6.59922304,
9.68318091
],
[
10.903142,
6.13897316,
7.03135886
],
[
7.22226972,
4.77444224,
1.25141067
],
[
4.02445507,
1.08162772,
3.10124983
],
[
8.22262287,
7.90295244,
8.44126972
],
[
10.19556564,
5.83733021,
2.06537299
],
[
2.55040161,
2.24044288,
5.99722292
],
[
4.71061405,
10.2204374,
0.0797358
],
[
0.8565467,
2.70714119,
3.09122737
],
[
9.39649126,
10.24486516,
0.01212749
],
[
2.90501917,
7.43345029,
6.5944244
],
[
2.2300334,
1.26977338,
0.14481546
],
[
2.92610641,
4.27383968,
8.61020534
],
[
3.52766751,
4.20965789,
0.55345005
],
[
7.22238087,
7.95848503,
0.55027052
],
[
7.48197974,
10.97728348,
2.50636263
],
[
3.47138479,
8.88353314,
3.26632943
],
[
8.6231378,
3.85117276,
4.81736708
],
[
0.90781088,
5.19682207,
8.28677045
],
[
7.37896909,
7.46400009,
4.96393023
],
[
6.08009802,
0.34830983,
6.73647568
],
[
10.73982425,
10.21613795,
5.19279385
],
[
3.26378923,
8.95141834,
1.22440986
],
[
0.26768614,
4.65914299,
3.08699125
],
[
10.47840641,
2.10765317,
4.10408165
],
[
3.51869065,
6.22595828,
8.11982192
],
[
9.55573071,
7.70012357,
6.73854298
],
[
7.82243763,
9.83807627,
7.9412299
],
[
1.19785045,
6.56661115,
5.82295051
],
[
8.33728121,
8.61218722,
10.35355442
],
[
9.34702395,
1.2591389,
7.45353203
],
[
1.70119963,
8.81845427,
7.6108032
],
[
3.76348351,
6.22208924,
11.31201032
],
[
2.88597578,
0.10868665,
6.76150877
],
[
10.0900175,
4.37544298,
0.44292235
],
[
2.04434761,
3.72808784,
4.85810588
],
[
1.85959854,
4.36142142,
10.50422589
],
[
3.65436735,
2.3163366,
10.63603888
],
[
8.92909153,
0.63104263,
1.28007614
],
[
5.49620592,
3.694447,
0.75064043
],
[
8.54639663,
9.23323062,
1.58523443
],
[
11.23826785,
9.84823174,
11.12608275
],
[
2.8676662,
5.14592361,
2.22395623
],
[
1.86836626,
8.16796764,
10.37591657
],
[
6.76370659,
4.30902745,
5.58503186
],
[
10.05105483,
7.19891351,
3.63289967
],
[
8.30953741,
10.31662269,
4.25539347
],
[
0.8596945,
0.89270247,
10.05963686
],
[
3.02718323,
10.79127163,
10.39000725
],
[
9.92957599,
6.3712864,
8.97410633
],
[
9.6602218,
4.81308213,
6.2106797
],
[
8.45962337,
6.53146428,
1.32384401
],
[
6.17707342,
9.72789604,
1.39940679
],
[
6.19350116,
5.23066322,
2.88134347
],
[
5.07276745,
7.88866939,
3.51029478
],
[
2.46955903,
9.17702165,
4.99908617
],
[
9.05227797,
0.46342328,
10.00377492
],
[
6.57114308,
6.11599683,
11.15817438
],
[
4.50478114,
8.71688643,
6.66961728
],
[
0.1353461,
10.73875191,
8.10748596
],
[
4.84634275,
4.38937119,
9.57160556
],
[
2.10139382,
1.31656953,
4.0460441
],
[
1.66487267,
2.66660361,
7.87305546
],
[
0.33310852,
6.30920239,
0.62555176
],
[
3.56763182,
0.24260229,
1.43424097
],
[
6.05810815,
0.91715572,
2.8275946
],
[
4.43734266,
1.88979757,
5.11641432
],
[
6.68615559,
6.89134316,
8.5906264
],
[
5.82407576,
0.53086651,
10.6197045
],
[
3.77944764,
6.19895452,
5.05022369
],
[
0.39030179,
1.04143727,
6.24140284
],
[
1.92219669,
7.44566038,
2.93065715
],
[
8.81019786,
4.38458242,
2.94096874
],
[
10.58979788,
3.04162274,
9.64707159
],
[
2.69448608,
2.62249687,
1.74288309
],
[
7.79626444,
3.08702014,
11.29661255
],
[
0.18363945,
2.06231628,
1.30104374
],
[
4.27058787,
10.62214273,
3.98104952
],
[
8.03298657,
1.98601673,
5.3542344
],
[
5.32605169,
8.3477496,
10.60814541
],
[
6.66187976,
2.18270193,
8.43002152
],
[
4.11123037,
3.21299421,
7.18951576
]
] |
[
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_736"
] | 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_1014376284888165225204895
|
10143762848881652252048953552220453344710402607100722543245261561745368026982606203217164040880114399586649785580418523351097050979194484246982964863960571
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.247563
|
[
[
-0.01738416,
1.48298758,
-0.46406964
],
[
-0.19218832,
0.28166662,
-0.62613612
],
[
-0.3065354,
0.80016147,
0.75686764
],
[
-0.37871941,
0.94877722,
1.10744468
],
[
0.05802339,
0.71029923,
0.09832165
],
[
0.47360839,
0.06579781,
0.30945377
],
[
0.89150853,
0.26526534,
-1.29728579
],
[
0.91341178,
0.69646845,
-0.04692995
],
[
0.2066007,
0.86858136,
-0.41746742
],
[
0.31131729,
1.02905768,
-0.06824751
],
[
-0.11255733,
-0.17262818,
0.0383533
],
[
0.19927389,
0.01538975,
1.04142059
],
[
-0.10965505,
-0.85586319,
0.40399553
],
[
-0.56485613,
0.16005868,
-0.7607598
],
[
0.3936508,
-0.21484702,
1.35536421
],
[
0.34462902,
-1.57995086,
-0.44628015
],
[
0.91248774,
0.74663248,
-0.84795872
],
[
-0.40013603,
0.02347848,
0.30468141
],
[
0.56196713,
-0.04380682,
-0.92675684
],
[
-1.41975311,
0.04784597,
-1.56914923
],
[
-0.54404949,
0.60365925,
-0.09215721
],
[
-0.16001158,
-0.93972392,
-0.08917136
],
[
0.19232033,
-0.62252166,
0.79448833
],
[
0.99581088,
0.24198487,
-0.57488518
],
[
0.38620632,
-0.12695462,
-1.29643288
],
[
-0.26291354,
-0.11682058,
-1.32972892
],
[
-0.54975849,
-0.05404939,
-0.01868299
],
[
0.01005166,
0.27059673,
0.1875444
],
[
-1.02106731,
-0.18551143,
0.81484123
],
[
-1.09613571,
-0.14590084,
0.0439505
],
[
-0.27101224,
-0.14783683,
-0.91884948
],
[
-0.84179885,
-0.03606089,
1.28639231
],
[
0.93409054,
-0.16960218,
-0.75797437
],
[
-0.22677751,
-0.05391947,
-0.37770204
],
[
-0.39756728,
-0.32247374,
-0.51383827
],
[
-0.15632951,
-0.62275456,
0.24323929
],
[
0.23147887,
0.10459045,
-0.8121216
],
[
0.52161816,
0.02204901,
-0.58054375
],
[
0.0809496,
0.19194512,
-0.15370158
],
[
0.52187909,
-0.37368638,
0.39199834
],
[
-1.22997344,
0.44022301,
0.51702396
],
[
-0.16384262,
-0.9096031,
0.15807172
],
[
0.3959193,
-0.4459786,
0.73434504
],
[
0.10243383,
0.18546936,
-0.02276144
],
[
0.455937,
-0.43256483,
-0.35950699
],
[
-0.3135148,
0.23990714,
0.77007475
],
[
0.59420487,
-1.08113703,
-0.61212755
],
[
0.69857671,
0.05914042,
-0.22291862
],
[
-0.40092123,
-0.93878815,
0.21520329
],
[
-0.099969,
-1.65686732,
0.47575781
],
[
-0.08525293,
-0.22523089,
0.02119234
],
[
-0.55249473,
0.45543725,
0.23228588
],
[
-0.23847291,
-0.02331034,
-0.77453436
],
[
-0.26378427,
-0.27313867,
0.29971973
],
[
0.37782678,
0.69602086,
-0.01087089
],
[
-0.61997152,
-0.18139568,
0.37336581
],
[
-0.27319928,
-0.40561707,
0.12725891
],
[
0.16449502,
0.19536587,
-0.50072991
],
[
-0.39289314,
-0.33955501,
-0.22080622
],
[
-0.50503563,
1.1077238,
0.8514671
],
[
-0.90823901,
-0.25368326,
-0.56442381
],
[
1.33916897,
0.24614044,
0.53046344
],
[
-0.66017079,
-0.29578306,
0.54269356
],
[
-0.89040055,
0.46602592,
-0.53022179
],
[
0.1705558,
0.66242971,
-0.64092489
],
[
-0.26832753,
-1.38881565,
0.33695248
],
[
-0.22596558,
0.36368865,
-0.5340618
],
[
0.35584042,
0.14014613,
-0.04769103
],
[
0.29855024,
0.08594001,
0.34895748
],
[
-0.17785693,
-0.00203785,
0.91161888
],
[
-0.76810744,
-0.2275257,
0.38475515
],
[
-0.10900085,
0.2600084,
0.55324238
],
[
-0.20555111,
0.50891122,
-0.2457406
],
[
-0.41682225,
-0.27652442,
0.32376595
],
[
0.04835791,
1.01764306,
-0.44206715
],
[
-0.65898461,
0.53567681,
-0.09455697
],
[
0.59083149,
0.40183717,
0.36137766
],
[
0.55103887,
0.32197166,
1.13064196
],
[
-0.13187794,
-0.11735642,
0.18726502
],
[
0.88234793,
-0.54062473,
0.05973183
],
[
0.64285271,
-0.583976,
-0.86072012
],
[
0.29820299,
0.42224754,
0.25720729
],
[
0.49886065,
-0.5373286,
-0.09181716
],
[
0.05708699,
-0.44279722,
0.41321715
],
[
-0.64522705,
-0.9434205,
0.60629536
],
[
0.30473544,
-0.10627632,
-0.744871
],
[
0.07275957,
0.66448409,
-0.62636811
],
[
0.0618772,
-1.17796282,
0.60151342
],
[
0.23495701,
0.98773294,
0.41905292
],
[
0.72835201,
-0.50617411,
-0.01007795
],
[
0.3174171,
0.20263664,
0.34359815
],
[
0.41782911,
0.66706979,
0.16563728
],
[
0.29554953,
-0.32763447,
0.17304261
],
[
0.08021139,
0.29948324,
-0.50875145
],
[
0.01359643,
0.02269373,
1.09061963
],
[
0.04570952,
0.10261251,
-0.07583418
]
] |
[
[
0.050139002677425666,
0.0013228557903570677,
-0.0020660103181053733
],
[
0.0013228557903570677,
0.03230055719085425,
0.0053518642568373695
],
[
-0.0020660103181053733,
0.0053518642568373695,
0.03475040988439818
]
] | true
| null | null | null | null | null | 2.116652
| 0.918925
| null |
CO_3914316883761036514622881
|
3914316883761036514622881573299348144543226899292053910060548982941124792822910287035563202127464491988571364383925048465467431288376013966449036293664635
|
6893982435557395258514909645675720029394924591732392648380189677741399617224302661366527034544650875238122652284826768902033141069985441035762555653819378
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.14812337,
1.36702478,
8.45703253
],
[
1.01966448,
10.34323705,
6.36697789
],
[
2.05977914,
5.59423361,
3.88876942
],
[
2.21799315,
7.10332371,
0.90802365
],
[
11.14940724,
4.99989657,
10.11643224
],
[
9.30059681,
8.48181116,
4.66958815
],
[
7.45130023,
0.5524211,
8.44235124
],
[
5.88393205,
2.67679114,
6.32296451
],
[
9.64143049,
2.33850252,
0.09789389
],
[
9.60159262,
0.6647954,
5.42534071
],
[
1.51810661,
10.03866756,
9.67938109
],
[
5.95998268,
6.5388005,
4.36415252
],
[
4.49696964,
10.85618316,
6.03207386
],
[
6.06624424,
2.78342578,
10.30593212
],
[
5.1737244,
6.48489257,
9.53202181
],
[
10.86660974,
6.11727956,
7.04324491
],
[
7.20652437,
4.85284738,
1.34395895
],
[
3.97825826,
0.9951292,
3.06054694
],
[
8.37082937,
8.03423328,
8.36206177
],
[
10.37403088,
5.83101591,
2.06701963
],
[
2.38650708,
2.12747468,
5.97857459
],
[
4.27265529,
9.66842315,
0.28891896
],
[
0.72297061,
2.60373241,
3.02003802
],
[
9.47580197,
10.32769778,
11.27842329
],
[
2.77207889,
7.60456504,
6.74583162
],
[
2.61757407,
1.1903223,
0.02644997
],
[
2.76643497,
4.26125108,
8.49667044
],
[
3.5739374,
4.22930163,
0.38128675
],
[
7.30126366,
8.03034373,
0.4039641
],
[
7.51607444,
10.96258158,
2.39774305
],
[
3.4905076,
8.54130807,
3.79522132
],
[
8.75914181,
3.73507013,
4.75719006
],
[
0.92961585,
5.3677364,
8.41110106
],
[
7.66671012,
7.48328196,
4.98873425
],
[
6.01248937,
0.49249117,
6.99579981
],
[
10.62543136,
10.20718364,
5.31006921
],
[
3.47986439,
8.57853902,
1.80589738
],
[
0.21282109,
4.61084319,
3.18393131
],
[
10.27598835,
2.1767623,
4.19390505
],
[
3.54869289,
6.28310137,
8.06572218
],
[
9.89303025,
7.82268699,
6.58879418
],
[
7.98385938,
9.97508646,
8.0292911
],
[
1.17623525,
6.52328491,
5.79688518
],
[
8.50103685,
8.71354274,
10.28960375
],
[
9.23448265,
1.15143667,
7.43149232
],
[
1.79183718,
8.88271164,
7.84462837
],
[
3.62031571,
6.26319206,
11.12135652
],
[
2.74809729,
0.13138994,
6.7498578
],
[
10.06292537,
4.45859214,
0.4640685
],
[
2.12495351,
3.79957311,
4.71528182
],
[
1.95660737,
4.02290972,
10.41330251
],
[
4.15243108,
2.13641437,
10.70088243
],
[
8.86917418,
0.5987354,
1.30093803
],
[
5.49878214,
3.85849006,
0.75323921
],
[
8.60453048,
9.3151716,
1.50256031
],
[
11.29979604,
9.8321781,
10.95796977
],
[
2.85473907,
5.2744619,
1.998824
],
[
2.39463592,
8.6486405,
10.91495849
],
[
6.7805141,
4.38011552,
5.45443012
],
[
10.19071399,
7.18410896,
3.47913466
],
[
8.49957103,
10.57673185,
4.18003836
],
[
1.02068289,
0.79426113,
10.0599278
],
[
3.38998412,
10.88610756,
10.14025047
],
[
10.02476778,
6.3626696,
8.97406861
],
[
9.85220263,
4.60383133,
6.23408656
],
[
8.46464757,
6.68742665,
1.33363829
],
[
6.19412576,
9.70935127,
1.27042461
],
[
5.99872453,
5.51971009,
2.74827619
],
[
5.43847188,
8.17928575,
3.54607146
],
[
2.05685951,
9.06383921,
5.16414595
],
[
9.61902245,
0.71704197,
10.04204931
],
[
6.68693098,
6.01594636,
10.91817393
],
[
4.39707483,
8.87965832,
6.45229473
],
[
0.1967142,
10.71838171,
8.16764633
],
[
4.6144359,
4.33792143,
9.6475523
],
[
2.03407136,
1.25185298,
3.98475882
],
[
1.47338887,
2.67892121,
7.7986271
],
[
0.34334228,
6.36599607,
0.35432378
],
[
3.51071884,
11.28722273,
1.37237618
],
[
5.91291576,
0.94401287,
2.6783332
],
[
4.3608316,
1.6572412,
5.20497153
],
[
6.69850412,
7.04560883,
8.27468793
],
[
6.55817471,
0.8707501,
10.1708287
],
[
3.74319058,
6.6396991,
4.76319007
],
[
0.38336074,
1.13148046,
6.17641189
],
[
1.65929876,
7.36022253,
2.9959864
],
[
8.67555725,
4.38570359,
2.88396274
],
[
10.46969603,
3.17640407,
9.56472467
],
[
2.6639296,
2.38921926,
1.6856309
],
[
7.75162442,
3.19255672,
0.07162792
],
[
11.21403236,
2.02450446,
1.32851314
],
[
4.05152579,
10.52835161,
4.06090564
],
[
7.81410135,
2.01445402,
5.26647627
],
[
5.39494601,
8.22948722,
10.63360608
],
[
6.66935216,
2.66264143,
8.17263338
],
[
3.93220613,
3.28808206,
7.0623181
]
] |
[
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_3054"
] | 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_1014452761067137257402142
|
1014452761067137257402142976037104307357752723307359739953090614237155071625654276478414941668384081730854177459535680012850818468148431904363985447359932
| 2025-04-16T20:03:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.351648
|
[
[
-0.7219088,
-0.58422261,
0.77288578
],
[
0.10008255,
-1.61673961,
0.21162661
],
[
-0.54113128,
0.50965501,
0.34384338
],
[
0.27238148,
-0.67114771,
-0.67391212
],
[
-0.32743487,
-0.11788068,
0.49195005
],
[
-0.05305689,
0.12411246,
0.30350711
],
[
-0.4665911,
-0.03166832,
0.45520513
],
[
0.48554788,
0.2782843,
1.17687644
],
[
-0.99912032,
-0.46877343,
1.61396882
],
[
-1.08254811,
-0.10602118,
-0.03596985
],
[
0.16455793,
0.91862608,
-1.17279372
],
[
-0.58124026,
-0.23812425,
-0.87765349
],
[
-0.19385183,
-0.03918867,
0.47932618
],
[
0.45257548,
0.89275168,
-0.27507014
],
[
0.68134462,
1.15733358,
0.11309619
],
[
1.52460773,
-0.95759097,
-0.32298394
],
[
-0.04816155,
-0.29147575,
0.26979518
],
[
0.18500449,
0.18770926,
-1.0427515
],
[
0.23781942,
-0.06215374,
-0.13894181
],
[
-0.88188405,
-0.2143377,
-0.75571322
],
[
0.14773628,
0.16531511,
-0.81245728
],
[
0.60996215,
-0.35677999,
-0.73721575
],
[
0.91524446,
0.02053504,
-1.39472683
],
[
-0.18008801,
0.71204399,
-0.63173953
],
[
-0.38475665,
-0.53419121,
-1.49159636
],
[
-0.65859109,
0.2574494,
-0.06210207
],
[
0.16231082,
-0.1904931,
1.5785472
],
[
0.27378688,
0.70872907,
-0.70175451
],
[
0.44086008,
-1.66499888,
-0.11267358
],
[
1.05833356,
0.64143371,
-0.26553536
],
[
-0.37963709,
0.4030936,
0.52701452
],
[
0.06026261,
-1.08784695,
0.71218586
],
[
-2.18509537,
0.62937287,
-0.67385747
],
[
0.20167274,
0.66730355,
-0.04775888
],
[
0.40125701,
0.44694784,
0.26379837
],
[
-0.0528451,
-0.29090558,
-0.73469917
],
[
0.05027212,
1.04794538,
0.4386104
],
[
0.09566841,
-0.69494234,
0.70571084
],
[
-1.0585977,
-0.53982502,
0.71060343
],
[
1.01166873,
-0.05989909,
-0.08067468
],
[
-0.18508635,
0.09730999,
-0.25496048
],
[
0.22243631,
0.32951425,
-0.16862901
],
[
0.23515231,
-0.51245327,
0.08320736
],
[
-0.09941978,
0.67284036,
0.82694716
],
[
1.04977898,
0.7118646,
-0.20064304
],
[
-0.3874244,
0.95533084,
-0.03839193
],
[
-0.8670934,
-0.02347682,
0.7150633
],
[
-0.50852824,
0.16583599,
0.62214249
],
[
0.82284843,
0.42040938,
-0.0590294
],
[
-0.15407756,
0.96843706,
-0.0998687
],
[
1.16432903,
0.0678827,
0.4038525
],
[
0.00648524,
-0.48981527,
0.44294794
],
[
-0.37870238,
-1.26965902,
0.71186785
],
[
0.61577196,
-0.55750845,
-0.04910028
],
[
-0.17137422,
0.89865151,
-0.33553834
],
[
-0.44129535,
0.06270954,
0.70440467
],
[
-0.27645172,
-0.1866118,
-0.21274779
],
[
0.21392073,
-0.6335289,
0.6758687
],
[
0.39576192,
-0.01030623,
-0.08243772
],
[
-0.0525538,
-0.21028124,
-0.46960248
],
[
-0.06059994,
0.37994897,
-0.2270984
],
[
-0.0457625,
-0.1073601,
0.07693883
],
[
-0.91085511,
-0.30795707,
-0.12332635
],
[
0.50679727,
-0.40940969,
-0.21313294
],
[
-0.24285336,
0.78267826,
0.47656146
],
[
-0.18763401,
0.66880636,
0.20149927
],
[
0.13573608,
0.39421689,
-0.10693219
],
[
-0.00861969,
-0.63574877,
0.4753955
],
[
0.21283906,
0.07184237,
0.42135645
],
[
-0.41226408,
0.89873946,
0.89201411
],
[
-0.301205,
-0.62314887,
-0.9361457
],
[
0.65502035,
0.17855858,
-0.03043664
],
[
-0.01765516,
-0.37425051,
0.2526126
],
[
0.0065129,
0.89510126,
0.51144851
],
[
-0.1309041,
0.02081061,
-0.84528218
],
[
-0.17283239,
-0.2420323,
0.44159413
],
[
0.11968429,
-0.2857134,
-0.83559294
],
[
0.42491923,
0.36178537,
0.20495046
],
[
0.01497041,
-0.996798,
-0.77121602
],
[
-0.61534381,
-0.36621771,
0.46297059
],
[
-0.07381612,
-0.40384418,
-0.60000608
],
[
-0.73995013,
-0.78405336,
0.62395038
],
[
-0.16063617,
-0.68235134,
0.45014336
],
[
0.02808059,
-0.1206798,
-0.09918894
],
[
1.11748973,
-0.17838067,
0.70471588
],
[
0.61335235,
-0.13422523,
-0.31353912
],
[
0.325231,
0.42377075,
-0.00041412
],
[
0.87710745,
-0.04159407,
-1.12749405
],
[
0.14009913,
0.10148196,
0.13164589
],
[
-0.07901302,
-0.02625186,
-0.1422013
],
[
-0.03790598,
-0.12051217,
-0.08217277
],
[
0.30354571,
0.32782498,
-0.68436642
],
[
-0.40305736,
1.0489839,
-0.53285535
],
[
-0.28534131,
0.53736931,
0.55802471
],
[
0.13303968,
-0.50948591,
-0.11871305
],
[
-0.68176186,
-0.09381683,
-0.41935933
]
] |
[
[
0.05502587105283018,
-0.00261128379710782,
-0.0016650924282417294
],
[
-0.00261128379710782,
0.04064117385977525,
0.005744244854480903
],
[
-0.0016650924282417294,
0.005744244854480903,
0.038149614203882416
]
] | true
| null | null | null | null | null | 2.371674
| 0.919647
| null |
CO_1281506909712116975229777
|
12815069097121169752297773947054774603230619121953312413997854778460677905861450458964677485250917103164673112171236168910738720000107092356669070581007748
|
544680362651087383387730279496228650556504955168806803649438197566442567692337310260481667893530351857766426390081953067196965525350212931485035808162430
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0572114,
1.50196223,
8.31392874
],
[
1.18608335,
10.40420986,
6.26147881
],
[
2.12364053,
5.65862648,
4.007013
],
[
2.13345351,
7.19945733,
0.78461878
],
[
11.16244698,
5.0420101,
10.11804149
],
[
9.16362469,
8.48270676,
4.76334733
],
[
7.68408081,
0.37534542,
8.40840508
],
[
5.95444921,
2.54177846,
6.36420577
],
[
9.70980705,
2.33895842,
11.28482517
],
[
9.80861966,
0.71324328,
5.34516737
],
[
1.40401066,
9.82026066,
9.6844437
],
[
5.89242525,
6.33625226,
4.48235792
],
[
4.66874999,
10.56130916,
5.94628854
],
[
5.77648814,
2.44709412,
10.41183635
],
[
5.07117928,
6.38234971,
9.68199369
],
[
10.79237252,
6.13138055,
6.97618304
],
[
7.23920332,
4.79192204,
1.17668764
],
[
4.09263586,
1.19111809,
3.18788691
],
[
8.31278264,
7.89318716,
8.439757
],
[
10.22584183,
5.87778645,
2.09868289
],
[
2.57588574,
2.21037493,
6.03224754
],
[
4.66459012,
10.19715778,
0.1148352
],
[
0.77355762,
2.70928724,
3.14330342
],
[
9.40618811,
10.24521117,
0.04514792
],
[
2.99678264,
7.59528851,
6.73327814
],
[
2.28987099,
1.27110381,
0.18494008
],
[
2.8029739,
4.29837031,
8.55739944
],
[
3.45107136,
4.20412453,
0.60275625
],
[
7.13748695,
8.07799174,
0.52701651
],
[
7.45313323,
10.96939189,
2.4704603
],
[
3.40148928,
8.78709861,
3.23966692
],
[
8.60024395,
3.84152633,
4.70126399
],
[
1.00097061,
5.22614477,
8.30591104
],
[
7.52609464,
7.33581063,
4.90871793
],
[
6.08355387,
0.39643097,
6.71470198
],
[
10.6886626,
10.14784886,
5.42514074
],
[
3.39578145,
8.7415537,
1.17468435
],
[
0.40617665,
4.77719079,
2.92693347
],
[
10.41530398,
2.24562705,
4.03083259
],
[
3.4350337,
6.2651412,
8.22164343
],
[
9.59240866,
7.7727009,
6.68888624
],
[
7.69698166,
9.77301689,
8.14086565
],
[
1.10722423,
6.65640713,
5.87123661
],
[
8.45816242,
8.57708363,
10.3784059
],
[
9.28036189,
0.72725227,
7.34099424
],
[
1.90625227,
8.87828326,
7.74254877
],
[
3.61915035,
6.23576922,
11.13514583
],
[
2.97847715,
0.17169289,
6.42645905
],
[
9.8093111,
4.30287766,
0.34808856
],
[
1.97002575,
3.67750728,
4.78162631
],
[
1.68215149,
4.21455712,
10.46987537
],
[
3.61850128,
2.36321522,
10.58305589
],
[
8.87592172,
0.60139909,
1.25724958
],
[
5.33983319,
3.75838487,
0.86941763
],
[
8.59060884,
9.20168291,
1.59857259
],
[
11.25209478,
9.97450774,
10.99338629
],
[
3.01983624,
5.36487342,
2.22077262
],
[
1.68757154,
8.06578619,
10.3704921
],
[
6.65898347,
4.29171103,
5.38717609
],
[
10.1153676,
7.29092828,
3.58409728
],
[
8.38731987,
10.42115989,
4.2300078
],
[
0.9567653,
0.98888401,
9.99200057
],
[
3.04727653,
10.80389558,
10.40629121
],
[
9.90339917,
6.35187661,
8.89406068
],
[
9.94539317,
4.66418056,
5.88819728
],
[
8.46620085,
6.47737383,
1.16966071
],
[
6.12945464,
9.70161941,
1.5090807
],
[
6.2817067,
5.66026688,
2.7268528
],
[
5.01165789,
7.85697747,
3.49171714
],
[
2.43430793,
9.01602284,
5.07013152
],
[
9.01489113,
0.57336751,
10.08337408
],
[
6.37811121,
6.14100104,
11.21032895
],
[
4.65606033,
8.77049379,
6.63992921
],
[
0.34856554,
10.71836687,
8.05637133
],
[
4.68036879,
4.39192827,
9.74429987
],
[
2.14078849,
1.31321995,
3.96412759
],
[
1.65778865,
2.66368443,
7.87877156
],
[
0.1601125,
6.27287316,
0.49691502
],
[
3.62571662,
0.2604776,
1.46355527
],
[
6.14783967,
1.09295682,
2.70114967
],
[
4.5170021,
2.00691228,
5.07204712
],
[
6.67930042,
6.95322517,
8.34245734
],
[
5.84801782,
0.45828601,
10.4423798
],
[
3.7661242,
6.20471991,
5.15016755
],
[
0.33344535,
1.17436032,
6.13811438
],
[
1.78284038,
7.49551505,
2.90706755
],
[
8.70757298,
4.36508426,
2.80123232
],
[
10.40036903,
3.01383871,
9.53660631
],
[
2.70829126,
2.64376448,
1.7939762
],
[
7.60927813,
2.9599369,
11.29952277
],
[
0.20218513,
2.03837988,
1.21246398
],
[
4.28813984,
10.62309543,
3.99250902
],
[
8.09503705,
1.98516917,
5.43501241
],
[
5.49271857,
8.49650276,
10.53563356
],
[
6.56026751,
2.3603885,
8.43705638
],
[
4.10248135,
3.26507604,
7.19333076
]
] |
[
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_797"
] | 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_1014418228453512210861399
|
10144182284535122108613999969375750444391501403464569519411487337536314912083512530700486312005807901300620678858098438587665988896224804680206130454573065
| 2025-04-16T18:59:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.880912
|
[
[
-0.63745965,
-0.92819073,
-0.14396597
],
[
-0.01172327,
-0.29257205,
0.17605738
],
[
0.50773098,
0.74132192,
-0.39980768
],
[
-0.14549263,
0.4497263,
-0.80538839
],
[
0.04113326,
1.39110682,
0.01693537
],
[
-0.38048784,
-0.19455071,
0.00020859
],
[
-0.05233843,
-0.72446131,
-0.13852338
],
[
-0.8913446,
0.22314826,
-0.27753754
],
[
-1.59240508,
-0.75512292,
0.27646756
],
[
0.1384134,
-0.6647578,
-0.81686816
],
[
-0.24735747,
0.30191464,
-0.89815479
],
[
-0.70812257,
0.63258009,
1.26472364
],
[
0.35805441,
0.23857805,
0.46819228
],
[
1.12595472,
-0.77635844,
0.7323491
],
[
-0.10740074,
-0.72047706,
-1.13894509
],
[
0.26812536,
1.39240299,
-0.39181935
],
[
0.5955244,
-0.15290496,
0.13439325
],
[
-1.0854033,
-0.5390341,
0.4111159
],
[
0.17066121,
0.47836611,
0.7282348
],
[
0.94861568,
1.33955878,
-0.15051591
],
[
0.5547339,
1.5057145,
0.204737
],
[
-1.65296597,
-1.12508461,
0.43782718
],
[
0.35472343,
1.38947751,
0.29323519
],
[
0.27941667,
-0.7284307,
0.21478353
],
[
0.23238607,
0.19879276,
0.06185182
],
[
0.45480759,
0.05142733,
-0.63602427
],
[
-0.4586934,
1.19620955,
-0.52958524
],
[
-0.70327213,
0.53854717,
1.086147
],
[
0.90141448,
0.23945018,
-0.87552663
],
[
0.28616281,
-0.67927391,
0.88205912
],
[
-1.95822002,
-0.28211461,
-1.26582484
],
[
-0.12964779,
-0.53016201,
-0.86124568
],
[
-0.50563263,
-0.4657491,
0.86231626
],
[
0.52044595,
0.00056037,
0.51531439
],
[
-0.05524135,
0.31874705,
-0.61944094
],
[
0.57412238,
0.47466935,
0.08881118
],
[
-0.27021427,
0.04194104,
-0.26898034
],
[
0.33436378,
-0.69195339,
-0.11246298
],
[
-0.13339811,
0.07215749,
-0.06691723
],
[
0.35611741,
-0.22669714,
-0.24426747
],
[
0.18321741,
-0.41389168,
-0.96477391
],
[
0.06428771,
-0.69743471,
0.13804957
],
[
-0.02463084,
0.28369467,
-0.32540962
],
[
-0.66122717,
0.4643409,
0.85346133
],
[
-0.05859402,
0.81586287,
0.76110942
],
[
-0.55437412,
0.59108485,
0.10650813
],
[
0.15094655,
0.66966235,
0.78789099
],
[
0.09951647,
0.20138203,
-0.00255128
],
[
-0.06476399,
-0.76670559,
0.44348542
],
[
0.373536,
-2.28964498,
0.33135221
],
[
-0.53914018,
0.16625626,
0.1420882
],
[
-0.22525044,
-0.08926199,
0.64919874
],
[
-0.27721832,
-0.27661775,
-0.11937123
],
[
0.44042485,
-0.50497264,
-0.23848378
],
[
-1.14379699,
0.22992493,
-1.12586953
],
[
0.29161512,
-0.19654012,
0.82819718
],
[
0.56221667,
0.10498612,
-0.68955023
],
[
-0.10980256,
0.40892047,
-0.17630754
],
[
-0.39464988,
-0.02661564,
1.12228666
],
[
0.28245014,
-0.07269707,
0.10348105
],
[
-0.17083464,
0.30069421,
-0.11231925
],
[
0.1320316,
-0.0266467,
0.1337565
],
[
-0.16782967,
0.09818909,
0.17989449
],
[
0.34411005,
-0.49461726,
0.22793015
],
[
-0.22242322,
-0.1696598,
-0.06119264
],
[
-0.31662208,
-0.1473131,
-0.08138789
],
[
1.07540758,
0.27873157,
-0.0279164
],
[
-0.14741226,
-0.22370729,
-1.33196102
],
[
1.94456051,
-1.2702861,
0.27001628
],
[
-0.43524612,
0.24463183,
0.63145355
],
[
-0.09297187,
0.28578778,
0.59063286
],
[
-0.58619714,
0.09549935,
0.16959864
],
[
-0.0175699,
0.09426445,
-0.26603171
],
[
0.93258407,
0.59070194,
0.38170682
],
[
-0.1435428,
0.27273809,
0.05299924
],
[
-0.24987735,
-0.14379978,
-0.69783924
],
[
-0.52306522,
-0.37566279,
0.07437432
],
[
0.70308316,
-0.7046743,
0.22816351
],
[
-0.19981732,
0.57625044,
0.40909174
],
[
1.32780328,
-0.09997588,
-0.56164183
],
[
0.81053082,
-0.11429271,
0.42954023
],
[
-0.82048939,
-0.44703121,
-0.23182625
],
[
-0.12150404,
0.41434733,
0.64388052
],
[
0.15249281,
-0.6458392,
-0.05481399
],
[
0.1869628,
-0.1012522,
-0.19542421
],
[
0.11704304,
0.76034144,
-0.03048591
],
[
-0.46418807,
-1.1035823,
0.17020211
],
[
1.28488056,
-0.44656492,
-1.52623191
],
[
0.72666151,
-1.10947196,
-0.28336307
],
[
-1.54370775,
0.58165756,
0.315299
],
[
0.14815099,
0.13952566,
-0.32622509
],
[
-0.33178298,
1.44853458,
0.22528701
],
[
-0.87521379,
-0.21264015,
0.15218739
],
[
0.35894068,
0.79132139,
0.61632935
],
[
0.74536095,
0.04353292,
-0.54290064
],
[
0.74550627,
-0.47924393,
-0.47390069
]
] |
[
[
0.04152233345957959,
-0.00335362757778671,
-0.00003338706189164735
],
[
-0.00335362757778671,
0.03175324031042059,
0.005817440249094415
],
[
-0.00003338706189164735,
0.005817440249094415,
0.026220404669881948
]
] | true
| null | null | null | null | null | 2.348729
| 0.957543
| null |
CO_6768335518297890008956712
|
6768335518297890008956712279761044028676835078694894161612526436386764922101282704038498736479021032115390607845139444596983670915750561284147049306619251
|
1369573629477311810119569626243617579053250545626194546576540918846618461417271834882632477031875501216925053303211296183274429671953947968408200882676389
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24131845,
1.4178513,
8.46370495
],
[
1.01001487,
10.29820865,
6.44688476
],
[
1.72952193,
5.65389662,
4.16409088
],
[
2.29142257,
6.98721337,
1.13103476
],
[
0.02872324,
5.01394522,
10.21634109
],
[
9.31205835,
8.59960088,
4.67806821
],
[
7.58568037,
0.56396738,
8.23903531
],
[
6.02200665,
2.55266605,
6.12389183
],
[
9.74321733,
2.5017643,
0.04594949
],
[
9.69857142,
0.75200315,
5.34425862
],
[
1.4216288,
9.80495908,
9.77409705
],
[
6.05774005,
6.47010048,
4.32379688
],
[
4.48553393,
10.60974038,
6.0336651
],
[
5.95477585,
2.74464892,
10.07998371
],
[
5.21741195,
6.5028345,
9.66165918
],
[
10.86992919,
5.9829146,
7.17621023
],
[
7.22040431,
4.87939128,
1.14825454
],
[
3.97876685,
1.02162154,
3.07554727
],
[
8.46542591,
7.97479064,
8.34994595
],
[
10.12900079,
5.94307072,
2.01521151
],
[
2.3442909,
2.0614567,
6.00020871
],
[
4.27477675,
9.69199371,
0.22299638
],
[
0.72154932,
2.66009308,
3.14582991
],
[
9.2385231,
10.47005789,
10.96123563
],
[
2.91488573,
7.52355047,
6.82031413
],
[
2.49978061,
1.20303485,
0.00704789
],
[
2.92938518,
4.1059602,
8.59957641
],
[
3.54544086,
4.13645154,
0.53323847
],
[
7.20036064,
8.13491005,
0.55834203
],
[
7.47377908,
11.12049955,
2.23378257
],
[
3.56630151,
8.49989789,
3.79058459
],
[
8.74329607,
3.92165061,
4.74256848
],
[
1.0590426,
5.24905006,
8.34297193
],
[
7.71180694,
7.4036359,
4.69115815
],
[
6.05087287,
0.42032318,
6.75324364
],
[
10.5880503,
10.12157687,
5.38879713
],
[
3.74952641,
8.41279278,
1.73724607
],
[
0.07915765,
4.87502283,
3.21481056
],
[
10.33540697,
2.34283336,
4.24046418
],
[
3.58780499,
6.27176241,
8.2560208
],
[
9.71860094,
7.78193766,
6.71069721
],
[
8.00744036,
9.98638553,
8.0871075
],
[
1.17597184,
6.4748223,
5.99686207
],
[
8.41773303,
8.6198435,
10.32019229
],
[
9.3689668,
1.01105334,
7.23689753
],
[
1.80373604,
8.76598792,
7.97110581
],
[
3.61730273,
6.00592458,
11.11442861
],
[
2.79916887,
0.09825904,
6.68516629
],
[
9.92411809,
4.62354939,
0.35897717
],
[
1.77038694,
3.83218217,
4.86703323
],
[
1.92624417,
3.96485518,
10.51743366
],
[
3.93637121,
2.25533954,
10.45867555
],
[
8.74966838,
0.76209971,
1.03717056
],
[
5.49758042,
3.81386149,
0.73123926
],
[
8.61105483,
9.51210333,
1.46684798
],
[
10.98030202,
9.80315734,
10.69357192
],
[
2.68050451,
5.14129447,
2.17063868
],
[
2.32655857,
8.50120543,
10.99373626
],
[
6.75295315,
4.34622078,
5.06094291
],
[
10.19383041,
7.51686003,
3.38554169
],
[
8.46520272,
10.65813852,
4.03909988
],
[
0.93021892,
0.84076633,
10.1652873
],
[
3.17322703,
10.83755228,
10.19017821
],
[
10.0113894,
6.40449524,
8.96640734
],
[
9.83129157,
4.69384348,
6.16996175
],
[
8.35867934,
6.76443316,
1.42584849
],
[
6.05728494,
9.87713274,
1.19604293
],
[
6.12355863,
5.66066138,
2.64441944
],
[
5.43224222,
8.30075202,
3.79256261
],
[
2.29131494,
9.07733123,
5.33150585
],
[
9.43262913,
0.82205841,
9.7652677
],
[
6.74440546,
6.14661834,
11.01672335
],
[
4.50349682,
8.84217065,
6.83002027
],
[
0.09583407,
10.64750903,
8.19585873
],
[
4.8621554,
4.37681023,
9.46296842
],
[
1.92338641,
1.30057107,
4.06493341
],
[
1.60225776,
2.58125153,
7.9437079
],
[
0.33069646,
6.47468226,
0.47850745
],
[
3.42624695,
11.27368958,
1.35180319
],
[
5.86280742,
1.01250069,
2.72964395
],
[
4.31455027,
1.81512201,
4.99026668
],
[
6.82540801,
7.02141514,
8.41621952
],
[
6.49397887,
0.76248457,
9.85716305
],
[
3.71151021,
6.6950852,
4.95610208
],
[
0.37857038,
1.04938812,
6.29121185
],
[
1.8053343,
7.37159321,
3.06214894
],
[
8.71716661,
4.67144427,
2.83896313
],
[
10.54172036,
3.20629992,
9.71218626
],
[
2.62948041,
2.53543992,
1.73223003
],
[
7.83971395,
3.14969646,
11.08251802
],
[
11.16737693,
2.16250021,
1.46646493
],
[
4.16654758,
10.48105866,
4.03475363
],
[
7.99139964,
2.11947114,
5.32328354
],
[
5.32734383,
8.27886185,
10.53725765
],
[
6.48911407,
2.66554792,
8.05995023
],
[
3.80995699,
3.32765323,
6.99328227
]
] |
[
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_2230"
] | 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_1014448541083348884922552
|
10144485410833488849225520250269192039779663815549626646663641198034967437632129416369420640492841095524396993289864830607246393500529174434229999931716891
| 2025-04-16T18:47:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.64329
|
[
[
0.38655055,
-1.29436641,
0.14485752
],
[
0.15924972,
1.08987865,
1.19382896
],
[
-1.04200171,
0.47579025,
-0.47466479
],
[
1.78389342,
0.42822192,
0.60506636
],
[
-0.84793408,
0.50555221,
-0.87019215
],
[
-0.65093745,
0.814816,
-0.33083584
],
[
1.09407535,
-1.18929492,
-0.51497001
],
[
-0.68578058,
0.13148796,
-0.38956458
],
[
-0.05688416,
-0.47606517,
-0.4807378
],
[
0.64667984,
-1.26646708,
0.47307937
],
[
0.37796578,
0.9992142,
-0.03541074
],
[
0.40836066,
1.1499631,
0.14247528
],
[
-1.44877248,
-1.60393348,
0.42860894
],
[
-1.66021341,
0.21001694,
0.03465755
],
[
0.23111087,
0.02446473,
0.31250733
],
[
1.42834084,
0.14520099,
0.6155655
],
[
0.54073155,
-0.82356528,
-0.62085128
],
[
-1.09132771,
-0.33951283,
0.34426632
],
[
-1.14910694,
0.38349828,
0.28113088
],
[
0.21322892,
1.28359908,
1.28962756
],
[
-0.36507288,
0.26673394,
-0.20757482
],
[
-0.16012841,
0.79975365,
-0.06855081
],
[
-0.18966037,
0.26386217,
-0.05803252
],
[
0.17514052,
-0.39437942,
-0.30582675
],
[
-0.8390704,
0.302436,
0.51582568
],
[
-0.03286524,
-0.98496769,
-1.3616706
],
[
0.36820651,
0.52308126,
-0.22690666
],
[
-0.76546435,
0.05247318,
-0.04761034
],
[
0.11111336,
1.11990641,
-0.53819706
],
[
1.12295337,
-1.38333508,
0.0314261
],
[
-0.37906845,
0.33017063,
0.83412593
],
[
0.29210909,
-0.53861644,
1.91688434
],
[
0.04761526,
0.16093138,
-0.37248112
],
[
-0.77873706,
-0.67049402,
-0.2298876
],
[
0.99068489,
0.39685024,
0.68700511
],
[
-0.12554429,
-0.81908523,
-0.18272602
],
[
0.90335973,
0.37202291,
-0.72397776
],
[
0.15670774,
-0.60159308,
0.03790458
],
[
-0.41763681,
0.64732536,
-0.87558274
],
[
0.42255513,
-0.51706397,
0.59480289
],
[
0.48258496,
-0.34217418,
1.32834837
],
[
-0.17209478,
0.94635926,
-0.19112845
],
[
-0.95306668,
-0.57321641,
0.9897176
],
[
0.07994428,
-0.29715851,
-0.43126926
],
[
-0.7436685,
0.13147975,
0.32532876
],
[
0.05185616,
-0.12141092,
-0.22464398
],
[
0.09404145,
-0.50481258,
-0.05512985
],
[
0.42489375,
-0.70598038,
-0.44721537
],
[
0.38323203,
-0.67114757,
-0.79454646
],
[
-0.07146761,
-1.04091977,
0.18673291
],
[
0.16250561,
0.19473249,
0.49195647
],
[
-0.42823262,
0.51737081,
0.25524303
],
[
0.06774553,
-0.28524185,
-0.18402097
],
[
-0.12603721,
0.43731806,
0.20107001
],
[
0.33102976,
0.89176001,
0.58013996
],
[
-0.48917158,
-0.32612661,
-0.3175585
],
[
0.07661459,
-0.47482323,
-0.45879291
],
[
-0.37194169,
0.46277603,
-0.60410337
],
[
0.05020312,
0.11596116,
-0.3840511
],
[
0.19588743,
-0.90332125,
-1.08098454
],
[
-0.80517182,
1.19010851,
-0.57514707
],
[
-0.96184093,
1.07861468,
0.09699105
],
[
0.76928331,
-2.25431625,
-0.070936
],
[
0.32123336,
-0.5550457,
-0.44967493
],
[
-0.60346182,
0.50451932,
-0.35500221
],
[
0.08734451,
0.67147502,
0.59474591
],
[
-0.20514614,
0.23865753,
0.03162466
],
[
-0.39301228,
0.12787644,
-0.21684422
],
[
-0.26292435,
-0.64551625,
0.03286012
],
[
0.33440276,
-0.77912059,
-0.66451914
],
[
-0.29430838,
0.34536205,
0.35049806
],
[
-0.95658641,
-0.31411564,
-0.57883883
],
[
0.76632802,
1.5840091,
-0.4223173
],
[
-0.47159222,
-0.09066507,
-0.0579597
],
[
0.05743371,
0.18545205,
0.29073957
],
[
-0.67830968,
-0.07753265,
-0.11698442
],
[
-0.62567121,
0.34789849,
0.56198298
],
[
0.31905212,
0.08371442,
-1.20034493
],
[
0.17911155,
1.03074262,
1.34530557
],
[
0.39654623,
0.22115111,
-0.12495902
],
[
0.95128345,
-0.18238286,
-0.64837748
],
[
0.47763844,
-0.08298482,
0.40195424
],
[
0.22051221,
0.42378806,
0.42143948
],
[
1.08176484,
0.63558722,
-0.2588592
],
[
0.48924958,
0.19868546,
-0.07453942
],
[
-0.32334087,
-0.22223923,
0.16002585
],
[
0.14347278,
-0.5861814,
-0.31801349
],
[
-0.37910441,
0.27540755,
0.44701532
],
[
0.45846428,
0.26186162,
1.05175866
],
[
0.9722277,
0.35179145,
0.33549395
],
[
0.57081246,
0.30776154,
0.34916738
],
[
-0.26493371,
0.1940245,
-0.49169757
],
[
0.46318593,
0.00287155,
-0.07573702
],
[
-0.30967661,
-0.85177198,
-0.34464769
],
[
0.37370003,
-0.81571539,
0.30026565
],
[
-0.14497441,
-0.15369623,
-0.54745319
]
] |
[
[
0.022469743567987036,
-0.005833042985818608,
-0.00036113319997834793
],
[
-0.005833042985818608,
0.029761957596279517,
0.0037881621234551973
],
[
-0.00036113319997834793,
0.0037881621234551973,
0.02382290715298397
]
] | true
| null | null | null | null | null | 2.383017
| 0.99448
| null |
CO_1203006802188025477892455
|
12030068021880254778924559573501054880397123174670711431969662669221269257383761779113355767970016166183653546681202964060926009807595380110006556961823259
|
11092720218188181568047778421874430069968194182104489838095130989131944248745273740995116342690784917779311615658092744505062886838157235273205295309708261
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01129069,
1.56203683,
8.57915739
],
[
0.95482591,
10.31513772,
6.4090828
],
[
2.03562804,
5.66653008,
4.13141351
],
[
2.10585619,
6.97585538,
1.06037269
],
[
10.95871707,
5.22494621,
10.27713897
],
[
9.2098633,
8.5592551,
4.82926141
],
[
7.4977319,
0.37094061,
7.88008658
],
[
5.85805128,
2.63626647,
6.1935825
],
[
9.67790712,
2.44824985,
0.19780365
],
[
9.69349465,
0.83988557,
5.41937241
],
[
1.34192858,
9.93532086,
9.75986271
],
[
5.98086316,
6.43162567,
4.68618844
],
[
4.38387421,
10.60993593,
6.01658557
],
[
6.36639102,
2.60481223,
9.96045785
],
[
5.22123057,
6.41232419,
9.52324821
],
[
10.8776547,
6.00513094,
7.04165232
],
[
7.17535031,
4.98115104,
1.35902849
],
[
3.98558372,
1.01786659,
2.88921626
],
[
8.40533533,
7.88846682,
8.23593985
],
[
10.09891029,
5.92505322,
2.12688645
],
[
2.49072751,
2.14604596,
5.94045291
],
[
4.12618141,
9.43441274,
0.18807395
],
[
0.61561609,
2.80859415,
3.29640157
],
[
9.24793785,
10.56492612,
11.00249683
],
[
2.86953501,
7.5709873,
6.82431845
],
[
3.0237608,
1.25426776,
11.0674436
],
[
2.8812534,
4.15257202,
8.5928104
],
[
3.79180636,
4.22360343,
0.65924914
],
[
7.21174457,
8.10486963,
0.37372077
],
[
7.34588532,
10.94540394,
2.29144002
],
[
3.54902892,
8.54917815,
3.6844924
],
[
8.60469703,
3.8855013,
4.78369282
],
[
0.93415888,
5.28640042,
8.68553224
],
[
7.67594891,
7.34288288,
5.18108669
],
[
5.84568371,
0.42310311,
6.60174692
],
[
10.52941137,
10.26352709,
5.43023383
],
[
3.6595905,
8.21720224,
1.76375292
],
[
0.22292399,
4.87287837,
3.16930859
],
[
10.30660487,
2.44226966,
4.41506016
],
[
3.56738065,
6.18990822,
8.13250988
],
[
9.8139416,
7.65124834,
6.60216804
],
[
8.01721006,
9.70013887,
7.55473393
],
[
1.19183955,
6.53634085,
5.86769318
],
[
8.35617414,
8.77876017,
10.11432063
],
[
9.39223905,
1.07318109,
7.3623526
],
[
1.59557513,
8.75856797,
7.952519
],
[
3.46593584,
6.0590902,
11.08557009
],
[
2.75956235,
0.2231891,
6.71975201
],
[
9.68486471,
4.60263107,
0.55084686
],
[
1.87542706,
3.84728672,
4.89903842
],
[
2.68950822,
3.31567473,
10.38511152
],
[
4.87460964,
1.48415614,
10.42253904
],
[
8.64306229,
0.72662654,
1.13637947
],
[
5.60908779,
3.73763072,
1.01834379
],
[
8.50288254,
9.44538904,
1.19630079
],
[
11.12080952,
9.97413273,
11.01374764
],
[
2.87648841,
5.23493933,
2.2156034
],
[
2.26426541,
8.4824898,
11.05215766
],
[
6.67704924,
4.41208105,
5.48653241
],
[
10.09517879,
7.47168685,
3.56430184
],
[
8.37288308,
10.28847589,
4.0044796
],
[
1.37237618,
0.81086855,
9.92938044
],
[
3.21726568,
10.7432622,
10.12844836
],
[
9.85144627,
6.39829707,
9.0088407
],
[
9.91267955,
4.5578892,
6.18863636
],
[
8.39387255,
6.70478534,
1.30223142
],
[
6.04052503,
9.62356798,
1.28476329
],
[
6.19636753,
5.73004117,
2.92027396
],
[
5.41531077,
8.27110734,
4.11308219
],
[
2.31398809,
9.20335595,
5.39030112
],
[
9.9736314,
0.97021892,
10.10765716
],
[
6.59646282,
6.1507244,
11.13961817
],
[
4.40073983,
8.75900064,
6.9195039
],
[
0.23047117,
10.82024492,
8.2305855
],
[
5.0793182,
4.31103154,
9.55269088
],
[
2.07497218,
1.4886687,
3.86496184
],
[
1.65401013,
2.72549178,
7.75758161
],
[
0.22990208,
6.29897316,
0.69010064
],
[
3.50935963,
11.12600854,
1.23530379
],
[
5.92088599,
0.91448727,
2.71781895
],
[
4.31261847,
1.89100406,
4.99440979
],
[
6.67637943,
6.90899721,
8.23095666
],
[
7.29801106,
0.38125616,
9.74706666
],
[
3.67640605,
6.48136262,
5.04331243
],
[
0.34685512,
1.07277923,
6.17759809
],
[
1.78980114,
7.43721522,
3.08396966
],
[
8.62668032,
4.6791256,
3.00572188
],
[
10.82918031,
3.27378903,
9.82801721
],
[
3.10174096,
2.38451738,
1.4513257
],
[
7.74469176,
3.09976532,
11.23681552
],
[
11.0559671,
2.27041611,
1.61789106
],
[
4.06741209,
10.56481984,
4.0355842
],
[
7.81106469,
2.0484881,
5.26595703
],
[
5.43167585,
8.33689657,
10.44420646
],
[
6.77869412,
2.51598923,
7.9740924
],
[
4.07137596,
3.27480246,
7.14132031
]
] |
[
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_3975"
] | 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_1051333276179782917701812
|
10513332761797829177018123108432178039455282408931245889366776457513155062796143497727584655714274470049822045722214745415509826804706633151925592263221969
| 2025-04-16T21:26:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.291617
|
[
[
1.20142777,
0.2071338,
1.31428406
],
[
-0.62592658,
-0.15916481,
-0.5418866
],
[
0.36745557,
-0.62097711,
-0.69890928
],
[
0.45165223,
0.34520133,
0.2582546
],
[
-0.12999456,
-0.87902352,
0.41851528
],
[
-0.55645934,
-0.15216885,
-0.86195604
],
[
0.66737517,
-0.62703163,
-0.46470271
],
[
-1.25921418,
-0.41764222,
1.30664074
],
[
0.86740497,
0.01255249,
-0.25536712
],
[
-0.75957949,
0.85103674,
-0.09819082
],
[
-0.85378592,
0.57574438,
0.89832499
],
[
-1.30430975,
0.24024733,
-0.19337544
],
[
-0.14551286,
-0.51926597,
0.10288951
],
[
0.63607321,
0.79628212,
0.28373744
],
[
-0.46293792,
-1.14545902,
-0.06517446
],
[
0.11301924,
-0.25834167,
0.49874552
],
[
0.05963961,
0.28364426,
0.58098832
],
[
0.49018171,
0.02375972,
1.05917352
],
[
0.82533492,
0.41382112,
-0.94483033
],
[
0.75633547,
0.30388822,
0.52007366
],
[
-0.12245075,
0.59405186,
-0.55750323
],
[
-1.4139428,
0.59848961,
-0.50643632
],
[
-0.15911467,
0.25213397,
0.66295388
],
[
1.52482383,
-0.95335963,
0.50258009
],
[
1.21879152,
-0.80621388,
-0.39967922
],
[
-1.37080238,
-1.45902737,
0.26280388
],
[
1.03536787,
-0.06198219,
0.38615823
],
[
0.65535105,
1.68222745,
-0.82996616
],
[
-0.10893679,
0.18772202,
-0.10900615
],
[
-0.18176394,
0.94493099,
1.04215657
],
[
0.58212266,
-0.84460485,
-0.60620232
],
[
0.94382893,
-0.31211313,
0.28975455
],
[
-0.20893361,
0.44381702,
-0.49991224
],
[
0.5234876,
0.40891113,
-0.86531898
],
[
-0.66342125,
-0.24012857,
-1.26869201
],
[
-0.3374013,
0.38466507,
0.29610114
],
[
0.05526173,
0.58755875,
-0.5640147
],
[
-0.53019781,
0.79004494,
0.1397817
],
[
0.41832067,
-0.89041884,
0.04690636
],
[
-0.08972266,
0.24343085,
-0.20287216
],
[
1.27828744,
-0.21792109,
-0.10728537
],
[
0.50526688,
1.30556624,
0.46454833
],
[
-0.02269964,
0.16512964,
1.00742601
],
[
-0.23694729,
0.08394219,
0.57781387
],
[
-1.85222269,
-0.16936493,
0.00334996
],
[
-0.23165234,
0.75402844,
0.03094908
],
[
-0.87125759,
-0.18791771,
0.44970611
],
[
0.19757415,
-0.43335124,
-0.01029869
],
[
0.7028835,
1.36200519,
0.1930229
],
[
0.04149749,
0.47483283,
0.01768858
],
[
0.44063548,
-0.17304583,
-0.01769346
],
[
1.04587031,
1.27882427,
-0.81516413
],
[
-0.3528581,
-0.26906804,
0.48799215
],
[
-0.07495302,
0.21895631,
-0.33091295
],
[
-0.27348634,
0.51078475,
-0.04087007
],
[
-0.13860983,
-0.46264467,
-0.49490717
],
[
0.37952386,
-0.11386516,
-1.16944172
],
[
-0.01656059,
0.83674436,
0.7924298
],
[
0.94017025,
1.08681253,
-1.24554483
],
[
-0.4840933,
0.09049687,
0.20600913
],
[
-0.83068031,
-0.07467104,
-0.55283412
],
[
0.25337805,
0.63458783,
-0.35036165
],
[
-0.58292215,
-1.02114857,
-0.78298882
],
[
0.19450246,
0.20151484,
-0.1543103
],
[
-0.34762876,
-0.15534004,
-0.25697327
],
[
-0.25208915,
-0.40524545,
-0.54049767
],
[
0.77642244,
-0.51875307,
0.8022359
],
[
-0.1793399,
-0.73845775,
0.43041331
],
[
0.82792528,
0.12665716,
0.405085
],
[
-0.22826985,
-0.0617229,
1.39984241
],
[
-0.0767672,
0.57078355,
-0.12950011
],
[
-0.23065777,
-0.39638475,
0.19956925
],
[
-1.2142302,
0.05919457,
0.06632089
],
[
1.05851329,
-1.17009632,
-0.34454957
],
[
0.05444375,
-0.08601673,
-0.46977758
],
[
0.19578846,
-0.07573409,
0.48766219
],
[
-0.25006695,
0.06807738,
-0.53182044
],
[
-1.35587592,
-0.14016884,
0.36186447
],
[
0.21891791,
-0.43347427,
-0.25156517
],
[
1.0786466,
-0.70174155,
-0.40827607
],
[
0.11738357,
-0.41858798,
-0.04140897
],
[
-0.52736767,
0.0894012,
0.17934136
],
[
-0.26526675,
-0.76939076,
-0.08075541
],
[
-0.62837018,
-0.14467407,
0.67573319
],
[
0.15360728,
0.47423782,
-0.33595167
],
[
0.091365,
-0.83444538,
-0.20037352
],
[
-0.5450976,
0.31327424,
-0.40099579
],
[
-0.481162,
-0.25178641,
-0.18458917
],
[
-0.32581528,
-0.36869435,
-0.09709967
],
[
-0.61223492,
-0.91994736,
-0.76998336
],
[
0.23404154,
0.02913428,
1.14663396
],
[
0.26139858,
0.22541875,
-0.21487665
],
[
-0.4069298,
0.12913243,
0.42919146
],
[
0.38785355,
-0.2181222,
-0.14752817
],
[
0.3823583,
-0.06652955,
0.38954178
],
[
-0.05461987,
0.12880692,
-0.06258856
]
] |
[
[
0.04760476591021294,
-0.002686833751106999,
0.007706970280114576
],
[
-0.002686833751106999,
0.044848950101469366,
0.004945248986371928
],
[
0.007706970280114576,
0.004945248986371928,
0.033628929152078664
]
] | true
| null | null | null | null | null | 2.01914
| 0.965458
| null |
CO_1445121529693959403597928
|
144512152969395940359792847465097548630530142727572214419057294218651916321135680859479614625889930204242541456908565387319501633961498297543608635314674
|
2451148136782659654590007731673312802492938871293398779384974936308329879785828213848774270847059727232383976345875288206970772489759850235087506832491619
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23373535,
1.39588556,
8.29572714
],
[
1.20101944,
10.27554683,
6.45484252
],
[
1.96294478,
5.68688589,
4.07518586
],
[
2.22472516,
7.15079487,
0.82952606
],
[
11.1643269,
5.13160827,
10.15176865
],
[
9.34551531,
8.47458721,
4.86776523
],
[
7.80502456,
0.34081499,
8.17309324
],
[
5.7306652,
2.56141835,
6.60270903
],
[
9.62437204,
2.40006708,
11.31020461
],
[
9.98953367,
0.61203493,
5.09002168
],
[
1.43904708,
9.78162191,
9.68446591
],
[
5.90672155,
6.6467113,
4.44654464
],
[
4.68443734,
10.76159443,
5.959077
],
[
5.75467818,
2.43555486,
10.47648299
],
[
5.10592837,
6.55515561,
9.78554363
],
[
10.76861117,
6.03473812,
6.90830905
],
[
7.27477494,
4.75805484,
1.25326328
],
[
4.01992427,
1.18918481,
3.01097812
],
[
8.26509973,
7.73412672,
8.51381692
],
[
10.20848461,
5.72589999,
2.10326433
],
[
2.46208379,
2.09995463,
6.01030945
],
[
4.71062345,
10.15246678,
0.19925078
],
[
0.93040823,
2.63485401,
2.8844038
],
[
9.36657105,
10.36248675,
11.09977837
],
[
3.04468081,
7.6563472,
6.6239644
],
[
2.21610485,
1.22649756,
0.10806602
],
[
2.66145568,
4.32017573,
8.62050186
],
[
3.52726372,
4.17468923,
0.66273422
],
[
7.30727795,
8.05573212,
0.64178248
],
[
7.62109644,
11.04826607,
2.33258884
],
[
3.34891019,
8.83841389,
3.35251265
],
[
8.22481298,
4.00501866,
4.70601787
],
[
0.80412022,
5.18407384,
8.28602111
],
[
7.42691042,
7.67835587,
5.09070463
],
[
6.24524922,
0.43867728,
6.8586156
],
[
10.86833263,
9.8920822,
5.32354072
],
[
3.34832117,
8.84280023,
1.33200174
],
[
0.41069691,
4.60301367,
2.99245328
],
[
10.69296602,
1.84535344,
3.74713304
],
[
3.57182511,
6.27396714,
8.18908638
],
[
9.44310319,
7.65480922,
6.74864588
],
[
7.76057012,
9.66145581,
8.00620533
],
[
1.08993715,
6.5331142,
5.7703499
],
[
8.45943575,
8.57923171,
10.36546563
],
[
9.51397848,
0.93623242,
7.15665599
],
[
1.92328388,
8.83192115,
7.7951512
],
[
3.86990595,
6.27042213,
0.08235485
],
[
2.97282789,
0.11204835,
6.71443868
],
[
9.78664815,
4.37661706,
0.34643785
],
[
2.01371329,
3.71610196,
4.85787646
],
[
1.83193676,
4.35524443,
10.50802039
],
[
3.68245524,
2.22595544,
10.79933
],
[
8.90717101,
0.66609411,
1.0485818
],
[
5.45691537,
3.72391584,
1.07388998
],
[
8.69429316,
9.3999018,
1.46041268
],
[
11.23633843,
9.99775949,
11.1099864
],
[
2.85000649,
5.29753419,
2.27533314
],
[
1.79331761,
7.92688669,
10.32499024
],
[
6.51905898,
4.14155233,
5.88860991
],
[
10.1825251,
7.14689615,
3.68623636
],
[
8.72407594,
10.54715583,
4.10193855
],
[
0.93174659,
0.75482625,
9.95448061
],
[
3.05960296,
10.8095829,
10.44534112
],
[
9.85975094,
6.25537592,
8.93438221
],
[
9.68115779,
4.76881112,
5.9167183
],
[
8.44560645,
6.67287441,
1.58659341
],
[
6.26154429,
9.81304022,
1.40848267
],
[
6.66886024,
5.35069075,
3.20212634
],
[
5.04301005,
7.83020653,
3.16263843
],
[
2.341299,
9.0849405,
5.1404051
],
[
9.0646802,
0.59536191,
9.8047547
],
[
6.66155052,
6.19103279,
11.22904265
],
[
4.77870182,
8.82720069,
6.46617536
],
[
0.08809145,
10.64831524,
8.19500097
],
[
4.58255601,
4.39769445,
9.89636839
],
[
2.13174558,
1.28605644,
3.94314175
],
[
1.57801818,
2.61796811,
7.89909009
],
[
0.36490887,
6.21070712,
0.5490927
],
[
3.40373967,
0.13953487,
1.4749289
],
[
6.02466275,
0.97574128,
2.77409544
],
[
4.47599683,
1.75936589,
5.17773439
],
[
6.68543571,
6.6898139,
8.48733942
],
[
5.85177901,
0.52814946,
10.84993095
],
[
3.79402027,
6.46520725,
4.98010623
],
[
0.53784597,
0.93834934,
6.22324859
],
[
1.79801212,
7.57204311,
2.94346781
],
[
8.94531466,
4.24509366,
2.79869405
],
[
10.58962193,
3.04034692,
9.61323487
],
[
2.84685937,
2.63587073,
1.87225286
],
[
7.66885412,
3.10770439,
0.06279948
],
[
0.29919679,
2.10149092,
0.89715022
],
[
4.21581051,
10.618601,
4.02423131
],
[
8.42347009,
2.10301248,
4.91295145
],
[
5.39411601,
8.4892966,
10.60053184
],
[
6.5153208,
2.21299953,
8.56264649
],
[
3.93944095,
3.18132585,
7.27296153
]
] |
[
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_408"
] | 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_1051399929383519328125414
|
10513999293835193281254140530604999746757736138259259989255315769918549270733699514903063570357691891217163251620183401634398024766341439073041879442261190
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.974527
|
[
[
0.49404618,
0.3822103,
-0.46330258
],
[
0.85855696,
0.07769212,
0.59305026
],
[
-0.25961883,
-0.27685726,
0.16015818
],
[
0.8306334,
-0.51884081,
-0.17143101
],
[
0.48200119,
-1.50511711,
-1.19990792
],
[
-0.37521855,
-0.48491892,
0.46940645
],
[
0.37340191,
0.33062369,
0.22917096
],
[
-0.8679324,
-0.42388764,
-0.69223118
],
[
0.82818636,
-0.62509091,
-0.72255518
],
[
1.07542098,
0.6805171,
-1.28754339
],
[
0.07278347,
1.238434,
-0.64652874
],
[
-0.62988222,
-1.5421857,
0.5803981
],
[
-0.10035516,
-0.66424625,
-0.64214877
],
[
-0.31627589,
0.98777374,
-0.3070137
],
[
0.02055701,
-0.34943529,
-0.18284911
],
[
0.27087911,
0.15456959,
0.11747547
],
[
0.26567384,
0.45990472,
-0.17671566
],
[
0.431137,
0.77003235,
0.44309688
],
[
-0.32213776,
-1.92197999,
0.17846305
],
[
0.42550231,
0.30824571,
0.92634379
],
[
-0.145812,
-0.73592868,
-0.61915859
],
[
-0.63658058,
1.6092025,
-0.64674001
],
[
-1.28296369,
0.08384318,
0.77679034
],
[
-1.70910945,
0.29575885,
0.75016848
],
[
0.2591921,
-0.20422606,
0.65633845
],
[
-0.98333057,
-1.54537226,
-0.8755574
],
[
0.71158496,
-0.05887436,
-1.29014398
],
[
-0.20271733,
1.32985677,
-0.21170974
],
[
0.31494603,
1.01808219,
-0.86609032
],
[
0.62769774,
0.11458066,
0.46508166
],
[
1.49840515,
0.26686151,
1.42826751
],
[
0.9732741,
-0.50091752,
-0.88283228
],
[
-0.56207162,
0.67822157,
-0.35185863
],
[
1.07648277,
0.44729993,
0.70685754
],
[
0.37645971,
0.49211199,
0.24192444
],
[
-0.77043523,
-0.67019291,
-0.46771716
],
[
-0.61204811,
-0.92116762,
0.69025627
],
[
-0.05052103,
0.64115908,
0.37176167
],
[
-0.26164603,
-0.13520579,
0.0239272
],
[
-0.2285147,
0.23777549,
-0.16445759
],
[
0.30127486,
0.83300064,
0.72063148
],
[
-0.25920722,
1.77936668,
-0.58246589
],
[
-0.25057806,
0.06174341,
-0.6028849
],
[
-0.14720739,
-0.52201344,
0.96269731
],
[
0.44057445,
-0.37350247,
0.2574349
],
[
-0.12944589,
0.11495277,
-0.05114993
],
[
-0.04847278,
-0.71488243,
0.15563501
],
[
-1.14683901,
0.08358316,
0.6658242
],
[
0.27524545,
0.97439859,
-0.06714195
],
[
0.6145347,
1.86223847,
0.03186015
],
[
-0.2266829,
-0.37569063,
1.40487074
],
[
0.49882513,
-0.63818613,
0.05810658
],
[
0.24615402,
0.47047302,
-0.30784752
],
[
0.41807075,
-0.88208059,
-0.10110261
],
[
-0.01457152,
-0.29759391,
-0.38066885
],
[
1.09726718,
-0.57872381,
0.11434118
],
[
0.02542849,
-0.16806704,
-0.13761161
],
[
-0.28893532,
-0.17511151,
1.14037358
],
[
-0.46345875,
-0.42013746,
0.56571511
],
[
0.35774202,
-0.29304616,
-0.21425188
],
[
0.17376333,
-0.09063079,
-0.31285054
],
[
0.25268508,
0.13920256,
0.08748501
],
[
-0.18555032,
-0.12727715,
-0.37361022
],
[
-0.20854866,
0.90645253,
-0.65950839
],
[
-0.07568321,
-0.24579949,
0.40821765
],
[
0.48733022,
-1.18305701,
-0.05742364
],
[
-0.48149896,
-0.676599,
-0.12264733
],
[
0.15925573,
-0.46301562,
-0.24677088
],
[
-1.62775624,
1.85750697,
-1.22057696
],
[
0.26862685,
0.03344273,
0.73978812
],
[
-0.02631676,
-0.1684584,
0.28552031
],
[
0.5659013,
0.50366749,
-0.3399836
],
[
-0.2663044,
-0.23310181,
0.23112568
],
[
0.01730758,
0.44025509,
-0.15062676
],
[
-0.07568875,
-0.0422238,
-0.31487551
],
[
0.7120711,
-0.30612407,
-1.40391708
],
[
-0.21779943,
-0.15407769,
0.75575247
],
[
0.36064722,
0.97504394,
0.83441347
],
[
0.42750222,
-0.18156727,
0.00580122
],
[
-0.41160558,
0.00089771,
-0.20850303
],
[
-0.09258572,
-0.19865882,
0.16743719
],
[
0.14272471,
-0.40772511,
0.07948324
],
[
0.12351431,
-0.49990664,
-0.28836067
],
[
-0.34039025,
-0.32846713,
0.01197505
],
[
-0.2822462,
-0.69087265,
0.85170649
],
[
-1.19861005,
-1.18854095,
-1.51827646
],
[
-0.78299286,
-0.15592125,
0.6410306
],
[
-0.17099319,
-0.51562448,
0.21403664
],
[
-0.36040734,
1.27682225,
0.76129532
],
[
-1.14213389,
-0.04101779,
-0.29143134
],
[
0.10817156,
0.01576313,
-0.0328124
],
[
-0.07427435,
-0.12405623,
-0.39704102
],
[
-0.72108997,
1.24976849,
-0.8085913
],
[
0.46410796,
-0.4570492,
-0.16342601
],
[
-0.00721442,
-0.01325635,
1.45952212
],
[
1.24227914,
0.81663188,
0.73019911
]
] |
[
[
0.03815606886678645,
0.00007973082888715188,
-0.00786616161188713
],
[
0.00007973082888715188,
0.024909155870763287,
0.002747583320621626
],
[
-0.00786616161188713,
0.002747583320621626,
0.027310517212610175
]
] | true
| null | null | null | null | null | 2.754947
| 1.00023
| null |
CO_1262755939560004095306160
|
12627559395600040953061607034615681207839048338964334825386657134240906529069282420521868207901252413906276329675856848323274840345204239415986313577107165
|
4547258816593648381426022688840543480201353891035024250954685423121574774313199074118862035321496440311446094681333363619785186896385942533074325045581116
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12931213,
1.33926636,
8.58188112
],
[
1.0029092,
10.36482211,
6.39090737
],
[
1.92456649,
5.5819074,
3.97266577
],
[
2.21001227,
7.16723496,
0.93465444
],
[
11.17559765,
5.0697155,
10.20973721
],
[
9.34253484,
8.58901772,
4.57490664
],
[
7.4114704,
0.46784974,
8.28242194
],
[
5.95029116,
2.69931202,
6.2679004
],
[
9.63333224,
2.36818663,
0.16903588
],
[
9.57382389,
0.678957,
5.52580074
],
[
1.54347812,
9.88289099,
9.70638508
],
[
6.02171185,
6.61258534,
4.46038924
],
[
4.54803816,
10.81542838,
5.9549612
],
[
6.0611047,
2.75631394,
10.24265397
],
[
5.15811217,
6.53997764,
9.6351043
],
[
10.85777643,
5.94635346,
7.02607101
],
[
7.13996461,
4.88721127,
1.35307198
],
[
3.94006498,
0.93529864,
3.06117947
],
[
8.44260231,
8.09202305,
8.28539708
],
[
10.16951526,
5.81961611,
1.96939821
],
[
2.37602498,
2.16504879,
6.05621521
],
[
4.34826871,
9.62369068,
0.20222082
],
[
0.80125362,
2.52642919,
3.09171318
],
[
9.61560297,
10.34163426,
11.21213262
],
[
2.88428416,
7.61440056,
6.62923377
],
[
2.65209408,
1.23527343,
11.32567545
],
[
2.76688022,
4.27460556,
8.59581919
],
[
3.56232177,
4.2048281,
0.54415257
],
[
7.27751896,
8.11702737,
0.46714538
],
[
7.44606654,
10.99581342,
2.3329652
],
[
3.45819515,
8.53227253,
3.66524463
],
[
8.64708348,
3.73432453,
4.7409428
],
[
0.98686996,
5.2248038,
8.39425945
],
[
7.71643767,
7.49726456,
4.61910311
],
[
6.0081548,
0.43217649,
6.8700734
],
[
10.57271937,
10.15044717,
5.50384475
],
[
3.54358859,
8.6311061,
1.64650781
],
[
0.32734484,
4.64442794,
2.90974031
],
[
10.26014012,
2.1893253,
4.24333577
],
[
3.64847553,
6.30214521,
8.10591705
],
[
9.63825108,
7.54140766,
6.52634819
],
[
7.8157055,
9.82207803,
7.9118807
],
[
1.2798602,
6.33762257,
5.96244221
],
[
8.55990429,
8.84405951,
10.2225524
],
[
9.2168559,
1.07082816,
7.49910629
],
[
1.89191926,
8.89368714,
7.83788978
],
[
3.66759789,
6.24274437,
11.23571055
],
[
2.87014273,
0.15163743,
6.61135325
],
[
9.9692395,
4.38967664,
0.45035736
],
[
1.82903708,
3.55467387,
4.66806274
],
[
2.00356723,
4.18021952,
10.42554873
],
[
3.98215393,
2.40906308,
10.55886492
],
[
8.75113918,
0.62915207,
1.18412753
],
[
5.45758914,
3.84999415,
0.8460527
],
[
8.65550259,
9.418411,
1.47857577
],
[
0.04573128,
9.71462313,
11.05708669
],
[
2.81452608,
5.30047319,
2.11605358
],
[
2.55045826,
8.4226794,
10.6081837
],
[
6.79919392,
4.35642984,
5.3159173
],
[
10.24256424,
7.40778478,
3.34873606
],
[
8.39508175,
10.58003067,
4.18431085
],
[
1.1154581,
0.75525054,
10.07331491
],
[
3.3425022,
10.86691213,
10.24275254
],
[
9.97477727,
6.09041108,
8.95866789
],
[
9.90324011,
4.70255398,
5.8726289
],
[
8.37623515,
6.73773756,
1.39475216
],
[
6.20801749,
9.87016031,
1.14470862
],
[
6.10155222,
5.5697543,
2.85486528
],
[
5.48049251,
8.13157588,
3.5702707
],
[
2.02261243,
9.04066439,
5.16216872
],
[
9.61106548,
0.71571947,
10.04558595
],
[
6.45491628,
6.17205794,
11.25534523
],
[
4.50314379,
8.87194426,
6.30244748
],
[
0.12209869,
10.56691094,
8.26585156
],
[
4.85632658,
4.48547309,
9.61010168
],
[
1.85866499,
1.14815643,
4.15366758
],
[
1.56708381,
2.706647,
7.83616508
],
[
0.3421947,
6.3264727,
0.41392968
],
[
3.39946843,
11.26522278,
1.36995891
],
[
5.93746395,
0.91015372,
2.69894245
],
[
4.52023589,
1.67716365,
4.99029988
],
[
6.76637425,
7.14004732,
8.43251255
],
[
6.53619278,
0.85996278,
10.03843983
],
[
3.73349702,
6.64758946,
4.83182291
],
[
0.29622392,
1.09146902,
6.32857195
],
[
1.86778199,
7.46580466,
3.0995138
],
[
8.79691918,
4.45388166,
2.79975076
],
[
10.65050184,
3.087814,
9.70741765
],
[
2.81386545,
2.37203516,
1.71618036
],
[
7.7761878,
3.20488837,
0.0078618
],
[
11.2509855,
2.01040495,
1.36381886
],
[
4.06175728,
10.50773624,
4.01713414
],
[
7.90414669,
1.92697867,
5.51953867
],
[
5.49296884,
8.4084624,
10.50448364
],
[
6.6726937,
2.64803209,
8.09296454
],
[
3.87354262,
3.24749881,
6.90912274
]
] |
[
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_3119"
] | 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_1050367359401322951089249
|
10503673594013229510892494918801871077894510209869450890563841724423863518348803247423733427377637055561973704380505762429807439695248472543765467372790102
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.183386
|
[
[
0.84807831,
1.10654078,
2.64520351
],
[
1.42708919,
-1.28460847,
-0.6032352
],
[
-0.97058219,
0.07961634,
0.25408559
],
[
-0.22860185,
0.37015019,
0.89466497
],
[
-0.04376326,
-0.80208977,
1.86160598
],
[
0.57937948,
-0.3664589,
-0.53364718
],
[
-1.44358251,
-0.9198715,
0.80954516
],
[
-0.41156692,
0.07500489,
-1.89890228
],
[
0.70005484,
-0.03376247,
-0.30649057
],
[
-0.37981091,
-0.03908073,
-0.50532597
],
[
2.02578972,
-0.71781799,
0.39885729
],
[
-0.29011751,
0.77323154,
1.10147961
],
[
-1.10354085,
-0.62741118,
-0.94772636
],
[
0.42317927,
0.374745,
0.64809895
],
[
-0.47096604,
0.45314119,
0.18812068
],
[
0.30718599,
1.08428588,
-0.0065407
],
[
-0.58555572,
-0.67052849,
-1.78813661
],
[
0.17633986,
0.350695,
0.78163113
],
[
0.80218463,
0.9968573,
1.03861381
],
[
0.94341028,
-0.25170511,
0.20336426
],
[
0.07458838,
0.67323881,
0.00102008
],
[
-0.82021158,
0.38019322,
-0.17110014
],
[
0.77639709,
0.46259664,
0.64144493
],
[
-0.13206488,
-0.13031576,
-1.48458908
],
[
0.01498225,
-0.81878711,
-0.22795381
],
[
-0.51478284,
0.36698211,
0.69871674
],
[
0.49638722,
-0.56551972,
-0.20771167
],
[
-0.65000921,
0.15828178,
0.05231852
],
[
0.27184003,
0.01672518,
-0.89140146
],
[
-0.1412598,
1.1673171,
0.57310482
],
[
-1.76413533,
0.23494248,
0.77609571
],
[
0.19215372,
0.57632916,
0.53880284
],
[
0.07556919,
-0.64613672,
0.36347766
],
[
-0.08997723,
0.10456221,
-0.18580861
],
[
0.27661074,
0.08558914,
0.80911639
],
[
0.26554844,
0.58414502,
0.52660127
],
[
0.55399646,
-0.19156364,
-1.18625074
],
[
-0.19560062,
-0.07909328,
-0.34892712
],
[
-0.21794809,
-0.97718698,
-0.07928316
],
[
0.07597934,
-0.64738362,
0.0847085
],
[
-0.81306548,
-1.17431491,
0.69519798
],
[
0.35461363,
0.3927212,
-0.07355831
],
[
0.58990848,
0.00341863,
0.07352638
],
[
0.23252709,
0.10768493,
-1.38546613
],
[
-0.42062223,
0.61126934,
-1.169437
],
[
-0.72704648,
0.56099341,
0.89765245
],
[
0.9328302,
-0.54638383,
-0.53416751
],
[
-0.59103212,
-0.35981965,
0.00639335
],
[
0.26826757,
-0.66788007,
-0.82962615
],
[
0.34398595,
-0.95170075,
0.5185737
],
[
0.29322021,
-0.01160804,
-0.39400794
],
[
0.04562179,
-0.17183886,
-0.24369574
],
[
-0.14383107,
0.70779083,
0.5809243
],
[
1.03040742,
-0.04358241,
0.31132275
],
[
-0.61389809,
-0.21792844,
1.03997362
],
[
-0.85579676,
-0.06165191,
0.70003045
],
[
-0.23574983,
-0.4815626,
-0.32505796
],
[
0.28187955,
0.6110337,
-0.60478074
],
[
-0.25474697,
0.01926136,
-0.8065858
],
[
-0.30079324,
0.59550895,
0.71930341
],
[
-0.65503221,
0.52213636,
-0.63683984
],
[
1.01178114,
0.41912812,
0.12050161
],
[
-0.17196084,
-0.18935015,
-0.45282483
],
[
-0.91531201,
0.86148823,
-1.46392353
],
[
-0.47759517,
0.09586279,
0.03381025
],
[
-0.62102959,
0.7304982,
-0.32295835
],
[
0.1007296,
-0.52107628,
0.36564082
],
[
-0.23504542,
-0.20297757,
0.07637334
],
[
2.21662349,
-0.53400346,
-0.41236501
],
[
-0.25145663,
0.4509408,
-0.28363713
],
[
-0.52897167,
0.45178636,
0.06242784
],
[
0.35036315,
-0.62486678,
0.72370688
],
[
0.14926067,
1.01555801,
0.18335392
],
[
0.03617164,
-0.49462447,
-0.96329126
],
[
-0.63787521,
-0.43383352,
-0.57148797
],
[
0.24138931,
-0.06948171,
-0.04389602
],
[
-0.94126962,
0.19548267,
-0.1744083
],
[
0.127374,
0.38258058,
-0.3816696
],
[
0.13319694,
-0.67058384,
0.04768579
],
[
1.22575888,
-0.45961969,
-0.66364672
],
[
-0.43195672,
-0.04267602,
0.30650888
],
[
0.03362777,
-0.0915226,
-0.33596091
],
[
0.12554126,
0.02263025,
0.00151408
],
[
-0.02050333,
-0.21698068,
-0.67598402
],
[
0.5296177,
0.21424578,
-0.05227159
],
[
-0.10208903,
-0.64669726,
-0.09451496
],
[
-0.11266053,
-0.27630749,
0.34950365
],
[
-0.14460571,
-0.53341565,
-0.35414105
],
[
-0.54425201,
0.97511437,
-0.65254883
],
[
-0.92366346,
-0.14801577,
-0.4143078
],
[
-0.072053,
-0.10731376,
0.21688526
],
[
-0.00597427,
0.04294324,
0.66130119
],
[
0.06961924,
-0.61825584,
0.12775173
],
[
-0.19674701,
0.56253059,
0.58633917
],
[
0.97177753,
-0.20430103,
1.53983408
],
[
0.35334062,
0.527021,
-0.15262467
]
] |
[
[
0.032466705851709805,
-0.00431421756519492,
0.001583069361437533
],
[
-0.00431421756519492,
0.028978993137983005,
0.008998361805330372
],
[
0.001583069361437533,
0.008998361805330372,
0.028351963972185812
]
] | true
| null | null | null | null | null | 2.990112
| 1.003755
| null |
CO_8354398615639398116352992
|
8354398615639398116352992146276304182826842164926063190412116494140161989319409973117848502646257349800247050429434269715272604656876317874358434558814037
|
12135638428185762790484680629851454183067878627514260067688831736035250183754410319151897678623001152270460989104540451953505672525496364670124744610848553
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16617815,
1.40582158,
8.31961686
],
[
0.95045905,
10.3636018,
6.42383773
],
[
2.13611652,
5.65694211,
4.07574282
],
[
2.2678272,
7.11547364,
1.02790831
],
[
11.20072365,
5.08086797,
10.15830614
],
[
9.22908729,
8.52112878,
4.79634804
],
[
7.57005296,
0.48717999,
8.12916925
],
[
5.80490174,
2.73407335,
6.36761472
],
[
9.63693051,
2.33884082,
0.02572023
],
[
9.69500171,
0.73317378,
5.32998327
],
[
1.287584,
10.02449973,
9.70174574
],
[
6.01631185,
6.37925855,
4.52105921
],
[
4.58490542,
10.78454391,
5.99759033
],
[
6.06830826,
2.7182156,
10.1559743
],
[
5.22377632,
6.43524059,
9.60405464
],
[
10.90727638,
5.9935697,
7.04034682
],
[
7.4018865,
4.89861016,
1.33437143
],
[
3.87490919,
1.00712493,
2.95555078
],
[
8.29924938,
7.92612931,
8.25273262
],
[
10.25668336,
5.93030503,
2.05527349
],
[
2.46426043,
2.1444349,
5.91553696
],
[
4.19100446,
9.57871735,
0.17220091
],
[
0.63135283,
2.73318794,
3.06654231
],
[
9.43029139,
10.28921945,
11.24705177
],
[
2.88066143,
7.69021316,
6.80213847
],
[
2.65668991,
1.19651129,
11.14442711
],
[
2.78334353,
4.29592936,
8.63632234
],
[
3.6752459,
4.21149599,
0.63664192
],
[
7.18260179,
8.04668434,
0.51080913
],
[
7.39201744,
10.85783399,
2.31599252
],
[
3.50981384,
8.58606887,
3.77848927
],
[
8.69022664,
3.7948931,
4.77638572
],
[
1.02079947,
5.35174836,
8.37808346
],
[
7.66142726,
7.32024723,
5.1565343
],
[
6.12531595,
0.54363798,
6.63912164
],
[
10.60917526,
10.12349644,
5.29902686
],
[
3.58044577,
8.62453179,
1.82257685
],
[
0.36173252,
4.78630372,
3.07360289
],
[
10.32745272,
2.41000763,
4.24424383
],
[
3.57433926,
6.38105667,
8.23848322
],
[
9.89123497,
7.88082073,
6.71602119
],
[
7.71858043,
9.78027256,
7.91167529
],
[
1.13570208,
6.47150308,
5.90710495
],
[
8.37264199,
8.65242514,
10.35279998
],
[
9.38294758,
0.9290616,
7.38835369
],
[
1.77765246,
8.94344222,
7.89198068
],
[
3.56640256,
6.16802791,
11.23214423
],
[
2.86442165,
0.17890619,
6.63930857
],
[
9.84201374,
4.58987626,
0.48289674
],
[
1.92374091,
3.78374867,
4.78122547
],
[
2.03394187,
3.98252157,
10.51914227
],
[
4.16307791,
2.21768543,
10.54606468
],
[
8.70237577,
0.50758009,
1.11283814
],
[
5.55633286,
3.83146852,
0.78137252
],
[
8.59297479,
9.32114352,
1.4486355
],
[
11.20925763,
9.61511127,
10.95347409
],
[
3.11883805,
5.32070913,
2.29364113
],
[
2.31658766,
8.57153045,
10.97895369
],
[
6.75132555,
4.39854926,
5.54411644
],
[
10.11460807,
7.37488014,
3.47813811
],
[
8.43312989,
10.43385533,
4.17155593
],
[
0.94827097,
0.75127545,
10.07492507
],
[
3.23111696,
10.8360161,
10.15021288
],
[
10.05126647,
6.21606815,
9.06955316
],
[
9.96478098,
4.59073017,
6.08058292
],
[
8.46007644,
6.65318127,
1.41117717
],
[
6.10574687,
9.82531761,
1.08949564
],
[
6.28288735,
5.68194258,
2.77611969
],
[
5.32486118,
8.12943561,
3.92338052
],
[
2.11696289,
9.03048354,
5.35656614
],
[
9.62964527,
0.64999663,
9.9959445
],
[
6.63652196,
6.18119149,
11.09573643
],
[
4.49255497,
8.8698756,
6.54024762
],
[
0.06048406,
10.73268471,
8.23259695
],
[
4.85815573,
4.44296042,
9.62109078
],
[
1.86510108,
1.32884011,
3.95777942
],
[
1.69905914,
2.58567005,
7.88212386
],
[
0.42933742,
6.27632358,
0.58052734
],
[
3.41290901,
11.31327141,
1.25831989
],
[
5.83948849,
0.8090982,
2.77644462
],
[
4.40006051,
1.7772804,
4.98589665
],
[
6.73687867,
6.85117775,
8.32681928
],
[
6.66305429,
0.80283466,
9.84440813
],
[
3.76048661,
6.51465689,
5.13025099
],
[
0.27665314,
1.05078188,
6.24421778
],
[
1.83208405,
7.44885123,
3.09472344
],
[
8.78074953,
4.50601957,
2.90082916
],
[
10.6217974,
3.15435449,
9.68006936
],
[
2.94632762,
2.42523307,
1.69924359
],
[
7.8130741,
3.14191657,
11.3184719
],
[
11.18293625,
2.18385823,
1.33593388
],
[
4.00435146,
10.55640969,
4.03323967
],
[
8.00352351,
2.02804461,
5.31866222
],
[
5.37596176,
8.29028691,
10.45863204
],
[
6.60517468,
2.70442505,
8.10123228
],
[
3.94810919,
3.25570322,
7.07592704
]
] |
[
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_2058"
] | 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_4484406336130335548384710
|
4484406336130335548384710320228342705017678276610121463090821320599503356837666561204704615844911121149942532131213353787517428895411235705130947388860020
| 2025-04-16T17:48:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.593811
|
[
[
0.53574036,
-0.4367582,
1.16351404
],
[
-0.38392426,
0.50614606,
0.01229117
],
[
0.24574177,
-0.32384173,
-0.75019719
],
[
0.07254862,
0.42444363,
0.79556068
],
[
0.50022498,
-0.30480966,
0.78124387
],
[
0.243794,
0.09759448,
0.61649565
],
[
-0.66234422,
-1.01814567,
-0.36776006
],
[
0.10892211,
0.72193251,
-0.53649575
],
[
-0.02842431,
-1.53068596,
-0.26859367
],
[
0.6240391,
-0.87741302,
0.39501487
],
[
-0.29703333,
0.5759331,
0.59762748
],
[
-1.7490251,
-1.30374402,
-0.66820859
],
[
-0.35327657,
-0.08802272,
-0.31581837
],
[
0.66522287,
2.09924062,
0.54306596
],
[
0.67932308,
0.13268923,
-1.19257869
],
[
0.05001472,
0.84853931,
1.47363899
],
[
-0.59144384,
1.03516128,
-0.3350999
],
[
0.42419643,
-0.52307406,
1.31842688
],
[
-0.50842682,
0.12576944,
0.77301954
],
[
0.25088509,
0.21401849,
-1.00355481
],
[
-1.0459273,
1.02925048,
-0.41024927
],
[
0.40626134,
-0.51958932,
-0.1949643
],
[
-0.52099405,
1.05840982,
0.00692045
],
[
0.3807004,
-0.32952873,
1.1785667
],
[
0.76990376,
-0.26895036,
-0.11917536
],
[
-2.04880404,
-0.38559344,
1.07276658
],
[
0.87921848,
-0.23058849,
1.83701829
],
[
0.88490443,
-0.84486829,
0.89129022
],
[
-0.64253391,
-0.54479974,
1.53355189
],
[
1.2320315,
-0.0340835,
-1.19697049
],
[
-0.15119683,
0.39083064,
-1.12725053
],
[
-0.57897347,
0.00374926,
-1.35011976
],
[
0.11266802,
0.37361606,
-0.68360349
],
[
1.33092958,
0.88455411,
0.57580057
],
[
-0.24299261,
1.09997234,
-0.06446386
],
[
-0.87064618,
-0.28698646,
-0.39343656
],
[
-0.54091509,
0.09052872,
0.0434204
],
[
-0.6583129,
-0.25010038,
-0.21255007
],
[
0.28087076,
-0.18338289,
0.00702143
],
[
0.27095653,
-0.05148735,
-0.15302579
],
[
-0.12750261,
0.22328571,
-0.67319402
],
[
0.08457556,
0.46816641,
-0.04324707
],
[
0.31874159,
-0.40897364,
-0.39971098
],
[
-0.00747226,
-1.07898975,
-1.71395318
],
[
1.1010178,
0.44453235,
-1.29030907
],
[
-0.08254551,
0.29921856,
-0.35196885
],
[
0.13683485,
0.32306164,
-0.96620786
],
[
0.8049534,
-0.29098406,
0.75122522
],
[
0.32224013,
-0.40877267,
-0.03405078
],
[
-0.10305413,
-1.09541381,
0.73856968
],
[
0.19887414,
0.19349492,
-1.28508043
],
[
-0.19700555,
-1.21154483,
-0.33593272
],
[
0.2286519,
-0.6464517,
0.20679932
],
[
-0.31084988,
-0.07730295,
0.21542951
],
[
0.29706746,
1.14999719,
-0.51221271
],
[
-0.35147325,
0.29026463,
0.10224688
],
[
0.00525708,
-0.02187382,
-1.13798853
],
[
-0.08282527,
0.3081154,
0.38193217
],
[
-0.02410258,
-0.38068942,
0.7523403
],
[
0.45049966,
0.19045775,
0.08900526
],
[
0.45897713,
0.19851492,
0.58118373
],
[
0.42332717,
0.08010513,
-0.08691712
],
[
-0.03211093,
0.12151261,
-0.28426373
],
[
-1.04624328,
0.71000512,
-0.46669082
],
[
0.3552958,
-0.29814027,
0.82615418
],
[
0.28902406,
-0.38405426,
0.27022324
],
[
-0.8531801,
-0.23395216,
-0.32531447
],
[
0.58860436,
-0.24308198,
-0.0041183
],
[
0.43373571,
1.46336052,
0.1288184
],
[
-0.00467553,
-0.81072665,
-0.49459744
],
[
-0.58248821,
1.15764649,
-0.20541868
],
[
-0.74812901,
1.45830548,
-1.27847417
],
[
0.16048738,
-0.33160847,
0.60541101
],
[
0.01277012,
0.02511255,
0.2156917
],
[
-0.25821715,
-1.28654445,
-0.02264635
],
[
1.05167994,
-0.11164503,
-0.18100947
],
[
0.00582535,
-0.1272248,
-0.71340576
],
[
0.0236997,
0.01471281,
-0.1146958
],
[
-0.15132626,
0.0429802,
-0.38357028
],
[
-1.44476565,
0.34117877,
-0.02446139
],
[
0.16238393,
0.05180894,
0.31346323
],
[
-0.28162484,
0.24150297,
0.83380358
],
[
0.6025971,
-0.05968677,
0.38892951
],
[
-1.48029641,
-0.47865088,
0.08510896
],
[
-1.0492297,
0.66588934,
-0.08265132
],
[
0.7950057,
0.52141641,
-0.60180071
],
[
0.04362331,
-0.46585893,
0.43479132
],
[
-0.36037571,
-0.2307168,
0.52273206
],
[
-0.3612352,
-1.43601001,
0.48508891
],
[
-0.08828176,
0.37073669,
-0.11767976
],
[
0.17625885,
-0.16447324,
0.39208526
],
[
0.54533371,
0.79393371,
0.28583583
],
[
-0.09283281,
-0.52010315,
0.54589196
],
[
0.67593953,
0.2016805,
0.53902667
],
[
-0.16957267,
-0.56552436,
-0.72236493
],
[
0.50667075,
-0.47326697,
-0.27115659
]
] |
[
[
0.02549569157962338,
-0.00999327601722548,
0.0008122663775671543
],
[
-0.00999327601722548,
0.016797662105793226,
0.006182575367411078
],
[
0.0008122663775671543,
0.006182575367411078,
0.02635901486873076
]
] | true
| null | null | null | null | null | 2.344591
| 1.025558
| null |
CO_5709598083968079327914123
|
5709598083968079327914123089508350382585102899355443410758861231309246840891455575839047672191569174907145698888633781448204032884742549683075175881938104
|
9783575563261328964248998937387767834628574546293515817809516748874588887656216582088933173691884275016352296556414167871339948987676801770375953653594350
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32110319,
1.49835535,
8.51629322
],
[
1.02298925,
10.33603315,
6.43513397
],
[
1.97396515,
5.65826971,
4.25078019
],
[
2.19757208,
7.01425712,
1.10517902
],
[
10.86527705,
5.29495355,
10.2237351
],
[
9.12466111,
8.66323421,
4.81096679
],
[
7.54441384,
0.26032125,
7.9299502
],
[
5.78954771,
2.42104657,
6.15313476
],
[
9.7433483,
2.570465,
0.12196896
],
[
9.65726796,
0.79329778,
5.42745729
],
[
1.3943614,
9.9570131,
9.78570496
],
[
6.01045504,
6.48734236,
4.54475474
],
[
4.5539225,
10.26983436,
5.81560624
],
[
6.27459911,
2.84526258,
9.93629226
],
[
5.27481097,
6.42603045,
9.67788253
],
[
10.87727822,
5.93866738,
7.02041338
],
[
7.36240222,
4.90339712,
1.25633359
],
[
3.88877305,
1.01458669,
2.8558854
],
[
8.40823151,
7.89970256,
8.19204112
],
[
10.12640553,
6.03964835,
2.26700478
],
[
2.49843387,
2.0190963,
5.90599748
],
[
4.16993682,
9.50312772,
0.33121648
],
[
0.56557482,
2.81098367,
3.29875778
],
[
9.21019016,
10.63015306,
10.90798968
],
[
2.77141351,
7.63646928,
7.09912827
],
[
3.1801444,
1.25514195,
10.93164783
],
[
2.77968193,
4.20188717,
8.50879521
],
[
3.71671115,
4.30266013,
0.7655184
],
[
7.33012728,
8.18157772,
0.29616931
],
[
7.40280759,
10.97226336,
2.29792188
],
[
3.36897211,
8.40025981,
3.8427157
],
[
8.51377353,
3.85694018,
4.81343153
],
[
0.95014703,
5.22670184,
8.7286379
],
[
7.65796597,
7.33214156,
4.92839725
],
[
5.94402535,
0.18662139,
6.55542945
],
[
10.61314401,
10.24153926,
5.42406149
],
[
3.79058017,
8.19404294,
1.87890784
],
[
0.21229687,
4.92511157,
3.34249461
],
[
10.15010457,
2.38758123,
4.29814916
],
[
3.52732252,
6.19038621,
8.31054982
],
[
9.86325631,
7.64085053,
6.68499114
],
[
8.00721536,
9.64006415,
7.34041168
],
[
1.24914782,
6.4227544,
6.13364827
],
[
8.41674068,
8.82892686,
10.10504071
],
[
9.33145046,
0.99787979,
7.48965597
],
[
1.52474199,
8.66246414,
8.16703771
],
[
3.55274015,
6.09877376,
11.25751733
],
[
2.80743423,
0.0550086,
6.29208445
],
[
9.55893992,
4.75591741,
0.45162809
],
[
1.93481396,
3.73720892,
4.79299053
],
[
2.73799179,
3.40944024,
10.46595557
],
[
4.99521566,
1.65636883,
10.54266185
],
[
8.64630718,
0.81459847,
1.08250972
],
[
5.63661973,
3.94046718,
0.78788633
],
[
8.585511,
9.46754817,
1.25408218
],
[
11.04461138,
9.74611793,
10.74381089
],
[
2.8463637,
5.20861353,
2.39350172
],
[
2.30001513,
8.53197864,
11.09469717
],
[
6.55210513,
4.3557512,
5.19665315
],
[
10.00666395,
7.57203687,
3.51945902
],
[
8.34333187,
10.49475971,
4.06613864
],
[
1.40246248,
0.85581073,
9.93296148
],
[
3.40600048,
10.6496911,
10.1440308
],
[
9.89318853,
6.27907247,
8.86850891
],
[
9.73275993,
4.83785578,
5.92205837
],
[
8.39993,
6.84712834,
1.40434149
],
[
6.14480301,
9.7077214,
1.24286593
],
[
6.08668649,
5.9620706,
2.70550453
],
[
5.21139392,
8.43851846,
4.67298
],
[
2.2379071,
8.97265298,
5.52534269
],
[
10.18914326,
0.92609791,
10.22374393
],
[
6.8006637,
6.04219908,
11.05037427
],
[
4.25825826,
8.95862869,
7.18478149
],
[
0.25811459,
10.79675774,
8.20092666
],
[
5.14119772,
4.44215988,
9.41324325
],
[
1.8172966,
1.37339901,
3.81932709
],
[
1.56121215,
2.72050247,
7.82775719
],
[
0.30979751,
6.29181878,
0.63878559
],
[
3.50711004,
11.24956523,
1.23678955
],
[
5.95690886,
0.8347594,
2.78996656
],
[
4.34725223,
1.80380186,
4.84893597
],
[
6.7703993,
6.85482451,
8.20007763
],
[
7.48077235,
0.04116468,
9.79502352
],
[
3.82557035,
6.50817468,
4.90047772
],
[
0.45014006,
1.05712326,
6.21227978
],
[
1.59265619,
7.36218911,
3.19157547
],
[
8.66821695,
4.66023924,
2.96702161
],
[
10.66489694,
3.35235721,
9.68464616
],
[
3.30855218,
2.46517427,
1.49783136
],
[
7.80608761,
3.09151548,
11.18758477
],
[
11.21549262,
2.63958738,
1.46151312
],
[
3.68836405,
10.40401375,
3.83742888
],
[
7.82739793,
2.01752637,
5.3576693
],
[
5.31421911,
8.26946286,
10.49028409
],
[
6.70996339,
2.3154615,
8.04244698
],
[
3.95189893,
3.19634702,
7.03504232
]
] |
[
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_4978"
] | 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_4484321843168747693254168
|
44843218431687476932541682666621925970593152986930056260158727497828265886358489896770200305763116191113602870586554463561970046889316869872718859520848
| 2025-04-16T17:07:04
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.748403
|
[
[
-0.98199756,
-0.3296965,
-0.86623876
],
[
0.31154024,
0.42031757,
-0.78652052
],
[
0.27612,
-0.11707623,
1.1449055
],
[
0.09329876,
0.06265353,
-0.32088668
],
[
-0.46248691,
0.136133,
-1.19752584
],
[
0.49594219,
0.93376213,
1.10936762
],
[
-0.06280507,
-0.71876524,
0.70918091
],
[
0.499064,
-0.03777149,
-0.31822854
],
[
-0.95253249,
-0.61448721,
0.06698654
],
[
-0.15173453,
-0.90916115,
0.5303511
],
[
0.18482895,
0.62510728,
-0.25064087
],
[
-0.47752629,
0.60000165,
0.47759765
],
[
0.87307427,
-0.31575238,
-0.80285946
],
[
0.43773383,
-0.8754929,
0.23266219
],
[
-0.51924609,
-0.18650807,
0.46321318
],
[
1.04071202,
1.81448236,
0.90316693
],
[
0.44158765,
-0.50900028,
-0.18890699
],
[
0.79038813,
-0.17953312,
-0.045226
],
[
-1.49730742,
-0.04038984,
-1.17296349
],
[
0.26865389,
-0.62696905,
-0.42130399
],
[
0.15113695,
1.49470758,
0.14590474
],
[
0.1106426,
-0.00797207,
-0.4314729
],
[
0.49073936,
0.58986445,
0.15019068
],
[
-0.04525409,
0.59602062,
0.16426643
],
[
0.80085879,
-0.49252702,
-1.0664472
],
[
-0.29175053,
-0.79601296,
0.03638303
],
[
-0.74958685,
0.73065238,
-0.42168346
],
[
0.09435456,
0.08474427,
-0.74554422
],
[
-0.98730378,
-0.14957999,
0.49992282
],
[
-0.78444403,
0.88341762,
0.54505267
],
[
0.37129947,
-0.28415253,
-0.22410121
],
[
-1.30638884,
-0.09264993,
0.69302598
],
[
0.03093608,
0.16820288,
0.87975214
],
[
0.6090091,
0.22796012,
0.20004459
],
[
-1.03834148,
-0.67578775,
-0.14864635
],
[
0.18127075,
0.15813338,
0.07540396
],
[
0.82672204,
0.3638264,
0.29368791
],
[
0.3684884,
-0.17883765,
0.33383276
],
[
0.14927429,
0.34677084,
0.24654705
],
[
0.52316409,
-0.69772064,
0.33119736
],
[
-0.20147211,
-0.53562807,
0.28805476
],
[
0.1362875,
-0.29743871,
0.38328374
],
[
-0.20092008,
-0.05208357,
-0.52821931
],
[
0.72347539,
0.20322818,
-0.07847802
],
[
0.41464835,
0.31220136,
-1.46349623
],
[
-0.66115647,
0.73049024,
0.16625766
],
[
-0.8609363,
0.2259998,
0.94272658
],
[
0.29373159,
-0.49761349,
0.61326308
],
[
0.42368045,
0.70712905,
0.40923582
],
[
-0.10247857,
0.76652689,
-0.54450673
],
[
0.75676403,
0.26659613,
0.27698116
],
[
0.4590359,
0.45271268,
-0.22275694
],
[
-0.08041404,
0.41060439,
-0.5390368
],
[
-0.38394381,
-0.54556202,
-0.35383995
],
[
0.33736855,
-0.24591564,
-0.19075152
],
[
-0.49777789,
0.37946747,
-0.16924406
],
[
-0.23535629,
0.46938023,
0.34110352
],
[
0.3416749,
-0.400241,
-0.06934171
],
[
0.63364816,
-0.38023482,
-0.55591547
],
[
-0.00083297,
-0.2166368,
0.1417284
],
[
-0.13518967,
-0.29291027,
-0.11490339
],
[
0.4659815,
0.10558262,
1.15861584
],
[
0.07574744,
-0.05801875,
0.20811903
],
[
-0.20122953,
-0.15630494,
-0.0455431
],
[
-0.63156781,
-1.26908031,
-1.33779494
],
[
0.514877,
0.21045703,
0.08341685
],
[
0.16459404,
-0.31590765,
0.6817253
],
[
-0.0178878,
-0.29592373,
-0.19954457
],
[
-0.22040291,
0.58518016,
-0.37231431
],
[
-1.02098307,
0.326079,
0.4041907
],
[
0.26429338,
-0.65952915,
0.92181153
],
[
-0.37333613,
0.88007981,
-1.44212968
],
[
0.49541524,
0.2886281,
0.10594545
],
[
0.53429252,
-0.54495793,
0.77368488
],
[
0.13661392,
-1.45186883,
-0.50384233
],
[
-0.60329568,
-0.0345273,
-0.05596669
],
[
0.52355464,
-0.4155985,
0.09862366
],
[
0.28138004,
-0.53986284,
0.04206558
],
[
-1.30016594,
1.28937312,
0.59645103
],
[
0.45707972,
-1.22717053,
-0.28081448
],
[
-0.97885781,
-0.35444213,
-0.17173841
],
[
0.29321983,
0.39199932,
0.44735709
],
[
-0.48801113,
0.82161252,
-0.3293228
],
[
-0.36985418,
-0.85456282,
-0.16312221
],
[
-0.86481809,
0.47642395,
-0.05880144
],
[
-0.37705116,
-0.44428313,
0.6625587
],
[
0.19788202,
0.19703466,
-0.38082118
],
[
0.86320359,
-0.01029632,
-0.75623231
],
[
0.70015385,
-0.71309941,
-0.40738687
],
[
-0.4405168,
0.00458053,
-0.1253536
],
[
-0.33803714,
0.20997965,
-0.8393759
],
[
0.34625364,
-0.29332824,
0.10592487
],
[
0.66869149,
0.94055302,
0.4377881
],
[
0.29808908,
-0.80405204,
-0.41167306
],
[
0.46806497,
0.14752617,
1.05404879
],
[
-0.84034685,
0.67368181,
0.49616153
]
] |
[
[
0.047613311122908133,
0.0013147121251514894,
0.0005174461474703352
],
[
0.0013147121251514894,
0.04643723324514011,
0.001023438464094707
],
[
0.0005174461474703352,
0.001023438464094707,
0.03494908459720298
]
] | true
| null | null | null | null | null | 2.278407
| 0.919756
| null |
CO_4872746933146579531230575
|
4872746933146579531230575054087435361123392779304335612805780189572770945892764300475896556613822570084482237534978173017914892005552978089221916317509976
|
3750999052011917621274332055099930916472414118384147438541012372590609843405940999693297103777038482261232248520976007316210498839693444779323653914548711
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03686897,
1.57400106,
8.35288382
],
[
0.97939427,
10.191516,
6.37592903
],
[
1.93726896,
5.63380139,
3.8874135
],
[
2.20790327,
7.25138792,
0.79005402
],
[
11.27152768,
5.06543882,
10.34445679
],
[
9.07844346,
8.43176174,
4.7007008
],
[
7.81007901,
0.48538686,
8.1930405
],
[
5.79670198,
2.58713383,
6.47940533
],
[
9.71688938,
2.35995979,
0.06006203
],
[
9.76712099,
0.66857676,
5.19556857
],
[
1.26460564,
9.81347913,
9.65737876
],
[
5.74091561,
6.33080592,
4.43103596
],
[
4.54782256,
10.65867147,
6.06576489
],
[
5.86300931,
2.55987515,
10.36717356
],
[
5.28301458,
6.56477316,
9.70427653
],
[
10.90841364,
5.9029836,
7.02364536
],
[
7.12685644,
4.74323794,
1.41388856
],
[
4.16200987,
1.20330064,
3.04221392
],
[
8.65630664,
7.86641056,
8.51332182
],
[
10.12341045,
5.91078275,
2.14497997
],
[
2.43142354,
1.97234922,
5.87981965
],
[
4.72697924,
10.30231165,
11.2782418
],
[
0.88860638,
2.55538061,
3.02836286
],
[
9.31204441,
10.34754942,
11.1649711
],
[
2.87952303,
7.54331997,
6.73596064
],
[
2.30523035,
1.28877871,
0.12634138
],
[
2.89565484,
4.21550439,
8.62861507
],
[
3.5498348,
4.28445015,
0.54850991
],
[
7.19071239,
8.09705519,
0.6227792
],
[
7.56211479,
11.09385301,
2.37578241
],
[
3.41041878,
8.81012116,
3.33654863
],
[
8.53114864,
3.80918091,
4.88770207
],
[
0.93257093,
5.11169205,
8.29774448
],
[
7.36511588,
7.43631372,
4.73734533
],
[
6.21770448,
0.45813136,
6.76790102
],
[
10.57804868,
9.99839066,
5.33964262
],
[
3.16373604,
8.94505113,
1.29463246
],
[
0.2521761,
4.71445771,
3.04554344
],
[
10.51370216,
1.85632034,
3.83661553
],
[
3.53212931,
6.25762132,
8.17890258
],
[
9.64932492,
7.66236852,
6.58595681
],
[
8.17019344,
9.87158885,
8.02666774
],
[
1.18295469,
6.42337753,
5.87040604
],
[
8.3311594,
8.62116136,
10.41813037
],
[
9.43555012,
1.14759879,
7.33077068
],
[
1.67210886,
8.75857408,
7.77568941
],
[
3.70530694,
6.28276817,
11.12966414
],
[
2.84386361,
0.08617098,
6.60945577
],
[
9.99139183,
4.29433461,
0.51146579
],
[
1.97736639,
3.61226187,
4.72221947
],
[
1.78831878,
4.20505922,
10.54048068
],
[
3.66764072,
2.36467129,
10.53923387
],
[
9.00405272,
0.5773341,
1.23972832
],
[
5.43699734,
3.6877015,
0.83176591
],
[
8.56658272,
9.40022526,
1.52126959
],
[
11.15371541,
9.9393228,
11.05741661
],
[
2.85220828,
5.27311901,
2.10038141
],
[
1.58604834,
8.08001577,
10.44874701
],
[
6.66094394,
4.30943985,
5.68061464
],
[
10.13393481,
7.37408786,
3.49543743
],
[
8.44179213,
10.56351785,
4.13901179
],
[
0.9790929,
0.95843392,
9.91482842
],
[
2.92803866,
10.75154218,
10.32083773
],
[
10.13722219,
6.45061105,
9.00379021
],
[
9.76345894,
4.58119726,
6.28818358
],
[
8.27530471,
6.54775855,
1.5091029
],
[
6.2112566,
9.92023636,
1.30661912
],
[
6.01649301,
5.14440217,
2.97277396
],
[
5.07403591,
7.78662356,
3.27801269
],
[
2.44801079,
9.06549854,
5.16493607
],
[
8.98618896,
0.7457591,
9.91183856
],
[
6.42859603,
6.10969262,
0.09459937
],
[
4.46185438,
8.86018396,
6.81356851
],
[
0.09226367,
10.76935835,
8.10064858
],
[
4.73715488,
4.54054774,
9.7357728
],
[
2.20041693,
1.20435531,
3.89640803
],
[
1.53466645,
2.738758,
7.68175961
],
[
0.13194882,
6.41919012,
0.62503967
],
[
3.84500892,
0.21451905,
1.26705044
],
[
6.14167594,
1.26653778,
2.70952459
],
[
4.57074043,
1.81485814,
5.06012583
],
[
6.95363723,
6.86644659,
8.51857442
],
[
5.94063872,
0.46504715,
10.49338363
],
[
3.75701717,
6.4595333,
5.08777288
],
[
0.54330817,
0.91882841,
6.08240868
],
[
1.89448393,
7.46862549,
2.8972309
],
[
8.68608898,
4.42868791,
3.01848598
],
[
10.47085153,
3.07708457,
9.68711147
],
[
2.76026059,
2.67419667,
1.80402551
],
[
7.7298897,
3.0273662,
0.02549976
],
[
0.39317882,
1.83759689,
1.19370236
],
[
4.27663638,
10.65803305,
4.00181682
],
[
8.05648531,
1.89778853,
5.08438478
],
[
5.4419419,
8.48935744,
10.62070297
],
[
6.54046017,
2.37854059,
8.39348553
],
[
4.02185075,
3.08867176,
7.20111439
]
] |
[
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_592"
] | 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_4484174400241045512738917
|
4484174400241045512738917882008930762103811312102830241878477648741073914909061972243076422231105551663160288191347943371249406588847121860623202921813148
| 2025-04-16T15:44:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.539576
|
[
[
0.73533406,
0.96254718,
0.09537709
],
[
-0.14466545,
-0.7265418,
0.39016066
],
[
-1.52392495,
-1.21401963,
-0.35532
],
[
-0.2729292,
-1.75260676,
1.40070358
],
[
0.22277799,
-0.46301886,
-0.08232651
],
[
0.71914912,
-0.07180114,
0.05896785
],
[
-0.48614212,
-0.2850441,
-0.13460052
],
[
0.02249072,
-0.52350005,
0.85521061
],
[
-0.00336561,
1.46663588,
1.05371446
],
[
-0.47962529,
0.28865092,
0.84320522
],
[
-0.71259664,
-0.84372437,
-1.33842561
],
[
-0.02439223,
0.13080154,
0.33973171
],
[
-0.21655358,
0.74172169,
0.41373879
],
[
0.43235217,
-0.07082851,
0.27070137
],
[
0.78076463,
-1.85896662,
-1.29776324
],
[
-0.52595338,
1.25619105,
0.50894191
],
[
1.05065973,
0.00509617,
-1.0190583
],
[
0.42574239,
-0.33055633,
0.40822214
],
[
0.21000536,
-1.42915713,
-0.02150773
],
[
1.81788235,
-0.73677291,
0.02543684
],
[
0.29331711,
0.17418559,
0.11261711
],
[
-0.76991589,
-0.115384,
0.43875532
],
[
0.05078092,
1.12750887,
1.45664519
],
[
-1.05856839,
-0.13951284,
0.56544344
],
[
-0.94929658,
0.32600073,
1.11769935
],
[
-0.60779271,
0.82379227,
0.42963327
],
[
-0.61718276,
1.16645799,
0.43461883
],
[
-1.02800124,
1.93711458,
-0.03859211
],
[
0.64840708,
-0.69644453,
0.57572794
],
[
0.22855386,
1.00166313,
-0.37478781
],
[
-0.72224544,
1.59034047,
0.6028011
],
[
-0.2283812,
-0.89309483,
-0.97987242
],
[
0.03802353,
-0.13218002,
-0.87086479
],
[
-0.50424949,
-0.16265793,
-0.08568806
],
[
0.23739754,
-0.48699334,
-0.11133189
],
[
0.00399443,
-0.1172568,
-0.38053361
],
[
-0.19085645,
0.40869289,
-0.82839446
],
[
-0.27672929,
-0.41626481,
0.77991207
],
[
0.76134065,
0.29613998,
0.27221448
],
[
-0.8354601,
-0.34587857,
-0.48659942
],
[
-0.11755867,
-0.81246716,
0.02006423
],
[
-0.53852208,
0.04423596,
-0.1368389
],
[
1.50355206,
0.02017028,
-0.2634481
],
[
0.04958938,
0.58423415,
0.07527567
],
[
0.1860125,
0.93555407,
-0.63778965
],
[
0.19361081,
0.67819454,
-0.40624012
],
[
0.072134,
1.24827519,
-0.17043251
],
[
0.14790409,
-0.63900244,
-0.57052878
],
[
-0.22682448,
-0.33022141,
0.732528
],
[
0.42468848,
-0.7510815,
-0.38498721
],
[
0.52895381,
-0.76113219,
0.7389138
],
[
-0.47563293,
0.27419643,
-0.0559649
],
[
0.27661065,
-0.40283446,
0.27532249
],
[
0.1770508,
-0.55240838,
-0.32666926
],
[
-0.54282503,
-0.66903717,
0.32640504
],
[
0.12344646,
-0.46900201,
0.43567765
],
[
0.17584112,
0.24891483,
0.11535748
],
[
-0.11025437,
0.24552281,
0.27536061
],
[
0.67047759,
1.24414395,
-0.04394207
],
[
-0.67851519,
0.08552612,
0.09978295
],
[
0.60677085,
-0.23875594,
-0.51165861
],
[
0.14568094,
-0.18212972,
0.07567362
],
[
1.12469115,
0.81266036,
-0.04945126
],
[
0.40487503,
0.27986852,
-0.81742784
],
[
-0.30981769,
-0.27882402,
-0.17754505
],
[
-2.43195614,
1.22550419,
-1.1859547
],
[
0.795746,
-0.29040876,
-0.0217166
],
[
0.5882168,
0.49999923,
0.71226797
],
[
0.91409127,
-0.08429474,
-0.2593271
],
[
0.29052011,
-0.13934984,
0.05686606
],
[
0.31397477,
-0.58851658,
-0.36756651
],
[
-0.09093377,
0.00253538,
0.95684859
],
[
0.18914431,
0.66213143,
-0.27866655
],
[
0.33382822,
-0.39623903,
-1.05217
],
[
0.37450449,
-0.32776327,
0.97910365
],
[
-0.35604732,
0.59642701,
0.17217987
],
[
-1.05001738,
-0.20147853,
-0.102459
],
[
0.32919152,
0.84859686,
0.06742003
],
[
0.18680658,
-1.09658155,
-1.1091016
],
[
0.09840038,
-0.03735406,
-0.17059496
],
[
0.07895179,
0.60731986,
0.49134239
],
[
-0.18821686,
0.35565509,
0.05246442
],
[
-0.1443924,
0.09831796,
-0.20696136
],
[
-0.37344101,
-0.22495701,
-0.22693937
],
[
0.37540118,
0.31001789,
0.42167891
],
[
0.42188573,
-0.35924583,
0.40736025
],
[
-0.23982403,
-0.14429319,
0.20246406
],
[
0.11291243,
0.20337054,
0.31681875
],
[
-0.24306318,
-0.14936955,
-0.86972022
],
[
0.44269451,
0.0630391,
-0.24939868
],
[
-1.27269753,
-0.59722495,
-2.02518381
],
[
-0.2448235,
-0.72487679,
-0.51990919
],
[
-0.74673399,
-0.29507298,
0.90876596
],
[
0.88713327,
0.88567213,
0.83248774
],
[
-0.10641583,
-0.31337968,
-0.35932362
],
[
0.46646812,
-0.92383588,
-1.29411401
]
] |
[
[
0.025717472596389544,
-0.010291964784610594,
0.0057217308572525645
],
[
-0.010291964784610594,
0.017456372841113423,
0.009199525020306677
],
[
0.0057217308572525645,
0.009199525020306677,
0.028316660960479294
]
] | true
| null | null | null | null | null | 2.970313
| 1.005299
| null |
CO_1080050982018498165756638
|
10800509820184981657566380628937701052055164899047152797543811334977868169002942701590978008481430746010307804687055179570574433599899626202094515358577033
|
10451964311336011040656142585142891912142600018593082566090177278658223040210231859182877013162118963235873014914467154679258542425062264810266167738866999
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12294466,
1.59119298,
8.86823712
],
[
1.07040138,
10.49015584,
6.36942858
],
[
1.92247834,
5.70149161,
4.08336036
],
[
2.20836155,
7.01757578,
0.86282486
],
[
10.71816283,
5.34948812,
10.33073296
],
[
9.12974208,
8.61057797,
5.0184188
],
[
7.57858433,
0.26271756,
7.80437323
],
[
5.82487835,
2.5099584,
6.07482139
],
[
9.63544611,
2.47897298,
0.21870826
],
[
9.70268077,
0.64568347,
5.23833808
],
[
1.45936028,
10.00976734,
9.75068362
],
[
5.95814344,
6.35220257,
4.54669787
],
[
4.5096874,
10.17544855,
5.98309066
],
[
6.18952097,
2.94730037,
9.90063057
],
[
5.15118642,
6.60187506,
9.50193959
],
[
10.90826273,
5.90886035,
7.23312196
],
[
7.24935143,
5.07435812,
1.26224943
],
[
3.94856339,
0.93221167,
3.02256349
],
[
8.28776858,
7.96691252,
8.19004508
],
[
10.0530545,
6.16596208,
2.31998675
],
[
2.4461012,
2.13677091,
5.84998022
],
[
4.21854127,
9.50161635,
0.33951187
],
[
0.50150983,
2.79458947,
3.3073509
],
[
9.25918843,
10.61244282,
10.837849
],
[
2.75543227,
7.55124341,
6.88533204
],
[
3.29346597,
1.109356,
11.02279078
],
[
3.04678278,
4.1213054,
8.57270691
],
[
3.69567682,
4.04148837,
0.81621803
],
[
7.22795671,
8.22079009,
0.28119142
],
[
7.45447273,
10.95191843,
2.32089051
],
[
3.49974311,
8.38490793,
3.68305491
],
[
8.60231397,
3.90966361,
4.9062141
],
[
0.83673483,
5.37917233,
8.8334418
],
[
7.67235303,
7.20078108,
4.96824759
],
[
5.81946384,
0.31749753,
6.58464474
],
[
10.58235289,
10.08854126,
5.50300682
],
[
3.93526273,
8.02149705,
1.77110466
],
[
0.20272861,
4.90931749,
3.09834618
],
[
9.97410441,
2.36755115,
4.07662992
],
[
3.5740857,
6.20833052,
8.20561302
],
[
9.81591431,
7.68821644,
6.77113039
],
[
8.00739255,
9.64161528,
7.15867503
],
[
0.9968633,
6.45335144,
5.98063011
],
[
8.3893047,
8.62291223,
10.06974701
],
[
9.40915136,
0.73598781,
7.24298309
],
[
1.54849609,
8.66234144,
8.08383383
],
[
3.31420766,
5.7602734,
11.06210897
],
[
2.88075014,
0.17266667,
6.57654252
],
[
9.50146839,
4.70674104,
0.51543283
],
[
1.6865946,
3.87208065,
5.02722696
],
[
2.89942203,
3.19616869,
10.35222252
],
[
5.15928965,
1.40085527,
10.44225517
],
[
8.63991131,
0.83250403,
1.11576547
],
[
5.59342853,
4.08201486,
0.73334803
],
[
8.57517947,
9.61897,
1.12389352
],
[
11.03901447,
9.87908811,
10.58152198
],
[
2.78991206,
5.00067503,
2.33478428
],
[
2.29725978,
8.55542481,
11.02981465
],
[
6.44367714,
4.29122884,
5.25440316
],
[
10.19149708,
7.62069288,
3.68577208
],
[
8.32521218,
10.58112114,
4.19058481
],
[
1.39035504,
0.88792083,
10.22661609
],
[
3.3599701,
10.58008268,
10.13727986
],
[
9.58190401,
6.27678197,
9.02113961
],
[
9.83788015,
4.59466334,
6.26944563
],
[
8.46391466,
6.89381493,
1.45989096
],
[
6.03646984,
9.7249865,
1.24803639
],
[
5.9697236,
5.86971618,
2.67164412
],
[
5.19298623,
8.39761628,
4.75323321
],
[
2.3084212,
9.03825731,
5.40897007
],
[
9.95593849,
1.0857868,
10.18375923
],
[
6.70676778,
6.26803896,
10.94985781
],
[
4.29644599,
8.71134968,
7.29589447
],
[
0.43926902,
11.04603517,
8.21570992
],
[
5.06335826,
4.46264812,
9.18815951
],
[
2.05498696,
1.48991257,
3.75216608
],
[
1.70147347,
2.64032698,
7.83339206
],
[
0.25699319,
6.30428831,
0.62052541
],
[
3.42368965,
11.14499426,
1.36588185
],
[
5.96450125,
0.80098873,
2.76860967
],
[
4.34874376,
1.90451613,
4.84306771
],
[
6.63964552,
6.9011643,
8.2002129
],
[
7.6920277,
11.12660674,
9.6537507
],
[
3.67473347,
6.52021698,
4.8912242
],
[
0.41579068,
1.00002187,
5.66275157
],
[
1.73881782,
7.44873431,
2.93681363
],
[
8.615351,
4.79503529,
3.07833015
],
[
10.69234573,
3.34513711,
9.8629733
],
[
3.4799803,
2.23555361,
1.54089566
],
[
7.70076607,
3.14644443,
11.17883518
],
[
0.00572981,
2.53312574,
1.53611187
],
[
3.92134528,
10.46676824,
4.03178846
],
[
7.85461333,
2.08532489,
5.29639591
],
[
5.23814854,
8.33809139,
10.3911393
],
[
6.78699845,
2.32564348,
8.06342511
],
[
4.0348002,
3.27621401,
7.06652272
]
] |
[
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_5560"
] | 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_4492690345580608791985951
|
4492690345580608791985951201654993770713304598779112469598331440910608807646718070087508964327694035968405801144250162624356259883924191036414161617006105
| 2025-04-16T20:36:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.583806
|
[
[
-0.39845043,
-0.08842247,
0.00830105
],
[
-0.95982217,
-0.32611674,
0.36209764
],
[
0.01801682,
0.75575654,
-0.7724159
],
[
-1.009292,
0.76108604,
0.15760951
],
[
0.00321327,
-0.20525123,
0.21040755
],
[
1.44576735,
0.26020612,
-1.59529839
],
[
-0.62862193,
-0.79052134,
0.04093204
],
[
-0.06610213,
0.67824854,
-0.54316736
],
[
-0.55441813,
0.01052716,
0.12764934
],
[
0.25347646,
-0.91810847,
-0.31819379
],
[
0.78273553,
-1.42444299,
-1.0741957
],
[
-0.11680243,
1.11809203,
0.27808059
],
[
-0.00058774,
0.76134323,
-0.06837298
],
[
-0.77626651,
-0.51453696,
1.38071094
],
[
-0.86150558,
-1.10637333,
0.65451612
],
[
-0.6283074,
0.09335765,
-0.07969117
],
[
-0.61508014,
-0.20366295,
0.33611715
],
[
1.7731757,
0.37787715,
-0.40579919
],
[
1.9594107,
-0.48849348,
-0.44221144
],
[
-0.03270838,
1.28903805,
0.78192858
],
[
0.41417144,
-0.23743911,
0.29069406
],
[
-0.38857994,
1.0537812,
0.19119553
],
[
-0.03499094,
-0.0506901,
0.33215954
],
[
-0.28492081,
0.56598238,
-0.65750073
],
[
0.07303793,
0.9883165,
1.28022294
],
[
0.92487707,
-0.05080056,
-1.05053094
],
[
-0.89896518,
0.07185396,
0.66893658
],
[
-1.34790513,
0.71293526,
-0.29244189
],
[
-0.50587992,
1.30643154,
0.62667538
],
[
-0.95984084,
0.19299337,
-0.9722883
],
[
-0.16723546,
-1.30251956,
-0.66175002
],
[
-0.54208888,
0.75448902,
-0.09415301
],
[
-0.57922642,
-0.04317372,
0.49536472
],
[
0.23837599,
-0.29162825,
0.00178069
],
[
0.42821126,
0.47598189,
0.33914424
],
[
-0.06490227,
0.42746748,
0.3146514
],
[
0.1439012,
-0.28226527,
0.25508287
],
[
-0.55678739,
-0.28698738,
-0.42033841
],
[
-0.23708127,
0.27437786,
-0.34916659
],
[
0.72703373,
0.27557359,
-0.57207451
],
[
-0.45397122,
-0.14750644,
1.17013014
],
[
-0.13524327,
0.95566038,
0.39040037
],
[
0.46765807,
0.16417129,
-0.23786407
],
[
-0.43836823,
-0.57986557,
-0.601044
],
[
0.49818566,
-0.63518057,
0.2604105
],
[
-0.31741276,
0.90825332,
-0.13859747
],
[
0.48830845,
-0.27372068,
-0.49029881
],
[
0.29813632,
-0.05376314,
-0.09411615
],
[
0.14881053,
-0.21047367,
-0.36639879
],
[
-0.17383643,
-1.6393561,
0.33907468
],
[
-0.22234032,
0.2147308,
-0.52485877
],
[
0.03792422,
-0.51416871,
0.35202264
],
[
0.2889291,
0.91825357,
-0.61127708
],
[
0.87094715,
-0.5028832,
0.2581797
],
[
-0.64637459,
-0.8348785,
1.11113436
],
[
0.1035926,
-0.06633785,
0.8251754
],
[
-0.15265561,
0.24510487,
0.41493846
],
[
0.02962829,
-0.33173516,
1.00507362
],
[
-0.33596496,
-0.30158893,
-0.49943257
],
[
-1.11776612,
-0.31387792,
0.31059443
],
[
-0.11478062,
0.18956165,
0.66243402
],
[
0.12379019,
-0.01437802,
0.36651877
],
[
0.83980588,
0.17271622,
0.72351901
],
[
-0.02366308,
0.13922586,
0.46287345
],
[
0.32575926,
-0.73713538,
-0.76282558
],
[
0.6164713,
0.20082228,
-0.10255229
],
[
-0.00912305,
-0.09184294,
-0.25705259
],
[
0.28109586,
-0.6150256,
-0.88125896
],
[
-0.50333007,
-0.14156284,
0.30050222
],
[
0.54082931,
-0.29136228,
-0.35697975
],
[
-0.53297286,
0.4774188,
-0.21400849
],
[
0.05027215,
0.534821,
-0.05346221
],
[
0.02045813,
-0.54825729,
0.16629398
],
[
0.58476534,
1.02648636,
1.15785319
],
[
-0.13716584,
-0.27127727,
-0.21968351
],
[
-1.59848052,
0.40326825,
0.08417581
],
[
-0.30413206,
-0.13154612,
0.06210851
],
[
0.10894713,
-0.39059867,
-0.10393082
],
[
-0.27736624,
1.4075464,
1.15685929
],
[
-0.06628902,
-0.27526532,
0.0307395
],
[
0.19537908,
0.53855935,
0.13648458
],
[
0.52903752,
0.73157986,
-0.45038851
],
[
-0.42209087,
0.31455264,
-0.42269006
],
[
0.14971676,
-0.09983793,
0.41359343
],
[
0.48964745,
0.11624323,
-0.24620099
],
[
0.3819016,
-0.37982266,
-0.26607322
],
[
0.18673745,
-0.11671299,
0.69609721
],
[
0.31452416,
-0.07434497,
-0.43884506
],
[
0.11769848,
-0.11741143,
0.2186259
],
[
0.74922244,
-0.47761891,
-0.13705102
],
[
0.13974358,
0.23478683,
-0.61543513
],
[
-0.1547835,
-0.48836964,
-0.04340447
],
[
-0.21477143,
-0.56412163,
-0.26136651
],
[
1.05236677,
-1.52722408,
-1.10955328
],
[
0.83693431,
-0.29096462,
-0.6827941
],
[
0.40120538,
-0.48505134,
-0.66173896
]
] |
[
[
0.05075301393388052,
-0.0009861553086519736,
-0.00005118377645471632
],
[
-0.0009861553086519736,
0.04680773892615772,
0.004306395162947069
],
[
-0.00005118377645471632,
0.004306395162947069,
0.03395439793200608
]
] | true
| null | null | null | null | null | 2.168623
| 0.923086
| null |
CO_9295070613497737601500579
|
9295070613497737601500579879934072008983168147869755747910440933408378007793283588647925633638520793204824454586618690417676923805170203993611449341469586
|
1417473505624111907748861442181025887159421169987110534209417615598741603417015400437987185430885780378304190854651355490007066988311713183257895695832363
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03319706,
1.4974815,
8.29950033
],
[
1.12653024,
10.24507465,
6.26070013
],
[
2.02776103,
5.67144167,
3.94911276
],
[
2.22790288,
7.29554971,
0.70202227
],
[
11.26232616,
5.10386265,
10.16001339
],
[
9.07898229,
8.42688607,
4.81841201
],
[
7.82810014,
0.43352165,
8.33651953
],
[
5.89954995,
2.46065627,
6.44464627
],
[
9.73103614,
2.37403596,
0.0903568
],
[
9.8088279,
0.75088425,
5.35891566
],
[
1.23065131,
9.94566769,
9.62279123
],
[
5.79451153,
6.30720181,
4.45098945
],
[
4.50635912,
10.56940911,
6.04244187
],
[
5.86976716,
2.53939484,
10.34742864
],
[
5.0601716,
6.65020273,
9.70887565
],
[
10.92833484,
6.11371155,
7.05327315
],
[
7.21333683,
4.74030279,
1.28531413
],
[
4.00618198,
1.1004938,
3.05119485
],
[
8.24780393,
7.90456203,
8.43022488
],
[
10.21596801,
5.78328541,
2.06936156
],
[
2.51916479,
2.20313693,
5.95097025
],
[
4.69532821,
10.23736806,
0.04483783
],
[
0.89288567,
2.70277082,
3.06444034
],
[
9.38881504,
10.27171756,
0.0095243
],
[
2.88530031,
7.43239676,
6.5515629
],
[
2.2167981,
1.23807919,
0.14221408
],
[
2.95285888,
4.25672594,
8.6278169
],
[
3.57003448,
4.21824206,
0.5604269
],
[
7.22828798,
7.9609747,
0.56578238
],
[
7.52095476,
10.97042242,
2.50389607
],
[
3.47387242,
8.88807811,
3.2716115
],
[
8.61634517,
3.83992365,
4.8679814
],
[
0.96613835,
5.19678763,
8.29491753
],
[
7.34953208,
7.49157995,
4.9296162
],
[
6.04178612,
0.31865235,
6.80469702
],
[
10.69561124,
10.14675533,
5.2176791
],
[
3.33147605,
8.95001189,
1.23842701
],
[
0.31941279,
4.70671203,
3.11500243
],
[
10.53348151,
2.1634025,
4.1662282
],
[
3.45353474,
6.24842535,
8.24177344
],
[
9.66833319,
7.75055287,
6.59905604
],
[
7.94534468,
9.77140322,
7.8808844
],
[
1.15738639,
6.44555784,
5.77746033
],
[
8.38040386,
8.67096063,
10.37081986
],
[
9.33797209,
1.24306839,
7.36212136
],
[
1.63491474,
8.64318566,
7.5831515
],
[
3.72805169,
6.26534116,
0.03190039
],
[
2.81603495,
0.12764869,
6.65755074
],
[
9.98481254,
4.35032571,
0.49440666
],
[
2.08480249,
3.82055714,
4.76652187
],
[
1.84688882,
4.33675755,
10.58615815
],
[
3.58991705,
2.39226306,
10.53823845
],
[
8.90686975,
0.50882974,
1.33196412
],
[
5.42330603,
3.68870292,
0.81643488
],
[
8.63519731,
9.28879379,
1.49708089
],
[
11.2007914,
9.87030793,
11.00871868
],
[
2.84915825,
5.12045829,
2.17458238
],
[
1.85839059,
8.16268943,
10.26344313
],
[
6.76238443,
4.30127272,
5.63641251
],
[
10.16395936,
7.3109153,
3.52317398
],
[
8.41400946,
10.44910672,
4.19188035
],
[
0.81345792,
0.88443235,
10.01081159
],
[
2.90456361,
10.83949371,
10.24958687
],
[
9.97915852,
6.37206723,
8.91033059
],
[
9.69322365,
4.83611443,
6.22914257
],
[
8.31635598,
6.5107423,
1.44200635
],
[
6.20322339,
9.72712677,
1.42215222
],
[
6.13947744,
5.3058059,
2.9057898
],
[
5.12602122,
7.8886754,
3.38100092
],
[
2.37197534,
9.11460025,
5.1051532
],
[
9.0475216,
0.4905315,
9.9744486
],
[
6.46994277,
6.11931741,
11.20733999
],
[
4.50193357,
8.74958782,
6.66282884
],
[
0.07424221,
10.62456974,
8.00441492
],
[
4.73247589,
4.49416399,
9.7258216
],
[
2.2135821,
1.28473576,
4.02085205
],
[
1.67985487,
2.66070612,
7.829084
],
[
0.1996498,
6.40943107,
0.54313177
],
[
3.51603637,
0.07275453,
1.30846697
],
[
6.04554198,
1.00919348,
2.73151344
],
[
4.47935559,
1.75988093,
5.12080124
],
[
6.64320016,
6.83350637,
8.52514488
],
[
5.91512298,
0.51368332,
10.6526335
],
[
3.75325791,
6.25540764,
5.00301526
],
[
0.37733965,
1.0898396,
6.23886344
],
[
1.94271825,
7.52859178,
2.89690766
],
[
8.7040198,
4.33864902,
2.84273269
],
[
10.52204818,
3.04451744,
9.69045595
],
[
2.71264815,
2.51898409,
1.77175611
],
[
7.67432709,
3.07700187,
11.28252425
],
[
0.13612025,
1.94230245,
1.31727479
],
[
4.30218939,
10.65262194,
4.01554529
],
[
8.03253328,
2.04339762,
5.40177422
],
[
5.26529788,
8.53573292,
10.60978445
],
[
6.53434708,
2.27120272,
8.46080754
],
[
4.06662525,
3.28298625,
7.18204109
]
] |
[
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_714"
] | 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_4498243002528124151355309
|
4498243002528124151355309934237019678920742319132396894105748833222182093522647578086565362063381859082387830280188929592106097755977890667073311951594189
| 2025-04-16T18:35:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.942404
|
[
[
0.52173041,
0.5891394,
-0.17178818
],
[
1.32936556,
-1.14967785,
0.16933066
],
[
-1.52822404,
-1.11926818,
-0.74882057
],
[
-0.15227599,
-0.20072433,
-0.84309223
],
[
-0.74579173,
0.12789216,
0.17468628
],
[
0.19202977,
-0.06972401,
-0.82602379
],
[
0.88096495,
-0.16809865,
0.93562532
],
[
-0.83171892,
0.80966824,
0.48192487
],
[
-0.37486617,
1.01489359,
0.9019497
],
[
0.56093827,
0.35151578,
-0.73877792
],
[
0.58567969,
-0.7624988,
-0.25231113
],
[
0.15794897,
-0.26394486,
0.67776287
],
[
-0.76925553,
-1.0699158,
0.87626883
],
[
-0.08219261,
-0.85013807,
0.29643177
],
[
-0.33684375,
0.3920483,
-0.22575601
],
[
-0.63150154,
-0.16249778,
0.53021064
],
[
0.91050792,
0.36241428,
-0.05788671
],
[
0.35315972,
-0.09402351,
1.16783511
],
[
-0.23901638,
-0.85210944,
-0.44576707
],
[
-0.45902387,
-0.62865641,
-1.45580221
],
[
-0.21675705,
0.37084601,
0.17039754
],
[
0.30534352,
-0.42824395,
-1.28366265
],
[
0.06295788,
0.58527764,
0.37236663
],
[
-0.2318726,
0.99421783,
-0.0609843
],
[
0.24692973,
0.47331078,
-0.59395559
],
[
0.48531608,
-0.0932687,
-1.82081262
],
[
0.74654389,
0.14880169,
-1.0666177
],
[
0.09751525,
0.433665,
-1.45781344
],
[
-1.11813963,
-0.86315696,
1.54232528
],
[
1.01557083,
-0.59619016,
-0.20009545
],
[
0.2820067,
-0.827047,
-0.2773541
],
[
0.61973062,
0.18516096,
0.36334366
],
[
0.16057114,
-0.31074969,
0.42577402
],
[
1.37454469,
0.95915681,
0.16333432
],
[
1.02547192,
0.29449778,
0.97632009
],
[
-0.89875692,
-0.00509477,
-0.00877485
],
[
0.27393136,
0.10531233,
0.29018719
],
[
0.48294956,
-0.51048312,
0.21671594
],
[
-0.24959919,
-0.31889893,
-0.13620365
],
[
0.58211672,
-0.41950975,
0.51446802
],
[
-0.0791945,
-0.09729523,
0.96926643
],
[
-0.52324114,
0.08927558,
-0.25087219
],
[
0.60157584,
0.53459963,
-0.41747471
],
[
0.68414182,
0.91328357,
-0.62892937
],
[
-0.65329938,
-0.4183498,
0.28193508
],
[
-0.02609061,
0.40784606,
0.25363633
],
[
-0.21152225,
0.25997679,
0.14039618
],
[
0.22064494,
0.25998413,
-0.48067967
],
[
0.50356588,
0.3883767,
0.41070092
],
[
0.14103708,
-0.071691,
-0.83027126
],
[
-0.42358444,
-0.80866765,
1.2432536
],
[
-1.04637288,
0.4700534,
0.45902463
],
[
0.08226724,
0.07327728,
-0.53058028
],
[
-0.50698944,
-0.03230038,
-0.11044728
],
[
-0.17245231,
-0.10887125,
0.86743606
],
[
0.44180711,
0.19965862,
0.20619327
],
[
0.45010533,
-0.38696947,
1.6109817
],
[
0.05754709,
0.18740389,
-0.86433442
],
[
-0.13740153,
-0.12690738,
-0.09313456
],
[
-0.61435398,
0.3234839,
0.88726388
],
[
0.30055332,
-0.23978005,
-0.29513255
],
[
-0.6443552,
-0.24471673,
0.17861688
],
[
0.18984702,
-0.07102353,
0.48248158
],
[
-0.02826233,
0.20695514,
-0.21542069
],
[
-0.15049942,
0.18726706,
0.49963146
],
[
0.64756901,
0.59487036,
0.43379917
],
[
0.79272508,
0.52466292,
1.00373191
],
[
-0.32782493,
-0.34060585,
-0.28667823
],
[
-0.82081473,
-0.65282172,
-0.30422381
],
[
0.00209997,
0.59919764,
-0.00305511
],
[
0.15575029,
-1.56698398,
-0.02282204
],
[
-0.5200164,
-0.41188616,
-0.82359283
],
[
0.15215108,
0.44761341,
-0.40429644
],
[
-0.35998991,
0.26595637,
0.12701574
],
[
0.81767059,
0.79975522,
0.29028229
],
[
-1.30477812,
0.67626041,
-0.16722911
],
[
-0.56566403,
-0.11192317,
0.84035357
],
[
0.06912266,
0.95127328,
0.3187998
],
[
-0.23666183,
-0.3043566,
0.49584472
],
[
-0.87371145,
0.97622708,
0.13399049
],
[
0.76824978,
0.35046386,
-0.18092436
],
[
0.49616829,
0.12661493,
-0.79585274
],
[
-0.32486611,
-0.51305999,
-0.6849237
],
[
0.78130056,
0.40291938,
-0.47055146
],
[
0.23880514,
0.26993733,
-0.46929284
],
[
-0.49098499,
0.04038552,
0.82563981
],
[
0.10565456,
0.02390988,
-0.12757654
],
[
0.4023486,
-0.38868013,
-0.46016696
],
[
0.21890017,
-1.06866545,
0.8616452
],
[
-0.42425487,
-0.09331808,
-0.33305628
],
[
0.01080162,
-0.23205228,
-0.05415054
],
[
-0.29929975,
1.25981531,
-0.642641
],
[
-0.61023695,
-0.61679008,
-0.25613477
],
[
-1.61663634,
-0.42552021,
-0.49565363
],
[
0.31797389,
-0.25125727,
-0.80424028
],
[
0.05106449,
0.2940407,
0.07751218
]
] |
[
[
0.021051329642520274,
-0.00552536853619778,
0.0010789841816171383
],
[
-0.00552536853619778,
0.020237334566653543,
0.003924875346676885
],
[
0.0010789841816171383,
0.003924875346676885,
0.01985962718898763
]
] | true
| null | null | null | null | null | 2.091421
| 0.954426
| null |
CO_1146361443966994839095497
|
11463614439669948390954976320222682562660052552917759343421969364490776074844386452821613672144365154601938394286265856912940072571941081289375427933477834
|
208286991807161961947185005723172873196106571018718605597880219087216298473081841343655131188410888035817529126328125404552639526930483349343892532494890
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00312809,
1.53324221,
8.5877521
],
[
0.94497328,
10.39425447,
6.44732265
],
[
2.00493153,
5.66403033,
4.25124368
],
[
2.23991379,
7.02137752,
1.117395
],
[
10.890948,
5.29950554,
10.21733027
],
[
9.1184012,
8.60229596,
4.87169874
],
[
7.56561087,
0.30380429,
7.81113164
],
[
5.847727,
2.42155708,
6.09099863
],
[
9.7213982,
2.49222505,
0.17163556
],
[
9.68210052,
0.68643383,
5.41487107
],
[
1.38255997,
10.04770978,
9.82544019
],
[
5.86526197,
6.54319999,
4.5096252
],
[
4.53925968,
10.31019555,
5.87554059
],
[
6.23529769,
2.92623183,
9.93911615
],
[
5.24228212,
6.4255434,
9.67412078
],
[
10.86572513,
5.9185044,
7.01684117
],
[
7.33988973,
4.9393723,
1.23667523
],
[
3.89098152,
0.98408923,
2.8834187
],
[
8.40582692,
7.90983503,
8.20758901
],
[
10.16688227,
6.07828699,
2.25360918
],
[
2.52228676,
2.00164868,
5.89271562
],
[
4.21029393,
9.49106911,
0.36049929
],
[
0.55604519,
2.81602668,
3.32099814
],
[
9.23204611,
10.58682852,
10.85809015
],
[
2.72024405,
7.60583349,
7.09948288
],
[
3.19843642,
1.22713031,
11.00960658
],
[
2.81245243,
4.16225153,
8.52764554
],
[
3.73018799,
4.2365607,
0.77807902
],
[
7.32852369,
8.1706822,
0.26991341
],
[
7.44507622,
10.97123056,
2.28254621
],
[
3.34153907,
8.54060462,
3.82370358
],
[
8.50036285,
3.82099616,
4.77191836
],
[
0.89275266,
5.32934882,
8.56967365
],
[
7.55861362,
7.26149365,
5.04187381
],
[
5.91338911,
0.26357374,
6.41775829
],
[
10.64243724,
10.12205305,
5.32950018
],
[
3.83645669,
8.18211032,
1.88592457
],
[
0.12747886,
4.92011104,
3.32402914
],
[
10.20237583,
2.31807738,
4.28318531
],
[
3.50684708,
6.14180951,
8.19679942
],
[
9.86367425,
7.60620907,
6.48092621
],
[
8.22739929,
9.72350516,
7.32092338
],
[
1.20469678,
6.2665566,
6.04110725
],
[
8.42301068,
8.62188769,
10.0420833
],
[
9.45284116,
1.08089153,
7.38441849
],
[
1.50175659,
8.70762464,
8.1653683
],
[
3.62788849,
6.09060765,
11.14590505
],
[
2.82276232,
11.31868365,
6.5429836
],
[
9.55080281,
4.695726,
0.39748223
],
[
1.87460578,
3.74120961,
4.93261275
],
[
2.83396589,
3.43409414,
10.32521683
],
[
5.0943021,
1.45396945,
10.38473935
],
[
8.73961793,
0.78391782,
1.2001559
],
[
5.63316082,
3.87988547,
0.96692055
],
[
8.58616415,
9.56702491,
1.09293971
],
[
10.96033686,
9.74383955,
10.65425045
],
[
2.62263736,
5.17061422,
2.09423298
],
[
2.14988906,
8.72807777,
0.06406102
],
[
6.55293808,
4.2965705,
5.29464878
],
[
10.09931487,
7.65893034,
3.42333084
],
[
8.34466649,
10.58228219,
4.17475879
],
[
1.47660998,
0.93080103,
9.96161154
],
[
3.37423921,
10.60632781,
10.1069417
],
[
9.77813105,
6.31457123,
8.83575291
],
[
9.80809272,
4.63194674,
5.9777072
],
[
8.39005132,
6.77341534,
1.35947295
],
[
6.09783545,
9.68901517,
1.18110299
],
[
6.1834975,
6.01643296,
2.73772226
],
[
5.26549479,
8.6183761,
4.66079676
],
[
2.11284947,
8.84024417,
5.46781157
],
[
10.05840771,
1.11563541,
10.14283553
],
[
6.68556906,
6.13410746,
11.08711657
],
[
4.25711772,
8.83685075,
7.21734409
],
[
0.27814377,
10.86191534,
8.24862249
],
[
4.96466643,
4.33248404,
9.36294446
],
[
2.06344628,
1.39104059,
3.80182928
],
[
1.5820864,
2.73229234,
7.6557771
],
[
0.37108653,
6.15232436,
0.58551812
],
[
3.5921748,
11.24718296,
1.20709706
],
[
5.91528228,
0.67992545,
2.76821903
],
[
4.3498953,
1.74364217,
4.85234718
],
[
6.71448083,
6.952761,
8.42444183
],
[
7.70990335,
0.06512317,
9.7057249
],
[
3.68490185,
6.51283872,
4.95095507
],
[
0.37115938,
1.0112839,
6.14885718
],
[
1.75674276,
7.37105845,
3.05979069
],
[
8.65312712,
4.6163336,
2.95161773
],
[
10.76323122,
3.37403959,
9.83584219
],
[
3.19266684,
2.41239352,
1.41246783
],
[
7.78655671,
3.14811248,
11.20327687
],
[
11.22926856,
2.56011353,
1.52583778
],
[
3.71825413,
10.46651061,
3.96408749
],
[
7.91304889,
2.01514444,
5.4883687
],
[
5.5366514,
8.33532539,
10.54135476
],
[
6.65389956,
2.26744414,
8.07588558
],
[
4.02331283,
3.04487987,
7.01714673
]
] |
[
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_4939"
] | 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_4495310468086547008570817
|
4495310468086547008570817310821143849043084891742486656675176332853480471945528570725020277488773050900876643850370406371387571824459709936083338047379405
| 2025-04-16T19:04:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.394186
|
[
[
0.75423039,
0.13021431,
0.35890023
],
[
0.88900292,
-0.31597724,
0.35675997
],
[
0.39865262,
0.48851809,
-0.05323321
],
[
1.54017392,
1.43043042,
0.15670193
],
[
-0.64751448,
0.06074202,
-0.07925601
],
[
0.17133246,
-0.275633,
0.97363854
],
[
-2.3946902,
-0.31832321,
0.91182592
],
[
0.90237158,
-0.80926432,
-0.23888842
],
[
0.33622108,
0.76855686,
-0.29851935
],
[
0.39945864,
1.60317381,
-0.2936052
],
[
0.60399277,
-1.09820492,
-0.01555995
],
[
0.72886792,
-1.33848132,
0.13631317
],
[
-0.90173199,
0.06589401,
1.65422286
],
[
0.57765503,
-0.05073091,
0.61917279
],
[
-0.35837034,
1.04353939,
0.19224411
],
[
0.23810685,
0.81088043,
0.15435293
],
[
0.64822296,
-1.02864439,
1.1932385
],
[
-1.81965482,
-0.21170136,
0.11879979
],
[
-1.39730519,
-1.26919416,
-1.37677861
],
[
-0.83416306,
-0.06561021,
-0.56485507
],
[
0.76621186,
-0.45949008,
-0.91444588
],
[
-0.23075086,
-0.87332476,
1.02683463
],
[
0.79683335,
0.1706282,
-0.03705289
],
[
0.28913285,
-0.02426075,
0.05000518
],
[
0.06593496,
0.35766775,
-1.23793195
],
[
-0.79376145,
-1.45582999,
0.22430451
],
[
0.32389877,
0.06320672,
0.03649101
],
[
1.21789543,
0.1126619,
0.65598126
],
[
0.62768647,
0.26160085,
0.41840289
],
[
-0.66884099,
-1.6638028,
-0.34623751
],
[
0.16297934,
-0.16406957,
-1.10600249
],
[
0.51809521,
-0.58054947,
0.04464431
],
[
-0.39956685,
0.3665843,
-1.30532418
],
[
-0.01894398,
0.54883155,
-0.05353851
],
[
0.4915042,
-0.12164651,
0.20631049
],
[
0.08295736,
-0.43813712,
0.22402062
],
[
-0.50558556,
-0.83817313,
-0.0333453
],
[
0.49576543,
-0.5567482,
0.40128667
],
[
-0.738586,
-0.66703069,
-0.15153423
],
[
-0.18930704,
-0.66769266,
0.76798358
],
[
-0.17963671,
0.76673274,
-0.36120749
],
[
0.13424385,
-0.93406378,
-0.08503333
],
[
-0.20578536,
-0.07932148,
0.42260236
],
[
-0.24127293,
0.02301089,
0.33853403
],
[
2.22861899,
0.43900319,
-1.05366408
],
[
0.02091049,
0.51342094,
0.03037592
],
[
-0.48812105,
0.27499404,
0.21767508
],
[
0.06731355,
-0.37842183,
-0.47071532
],
[
0.43194284,
0.67143071,
0.05920312
],
[
-0.24882502,
-0.00258368,
0.01646046
],
[
0.00046568,
-0.21048509,
-0.22512269
],
[
0.91788726,
0.75070413,
-0.4130364
],
[
0.09833213,
-0.63996115,
0.40385678
],
[
-0.87264438,
-0.37790578,
-0.92717238
],
[
-0.52765644,
0.28052319,
0.3799033
],
[
-0.56477339,
0.08602797,
0.61255409
],
[
-0.19563906,
0.3888414,
0.37880869
],
[
-0.12907723,
0.56286964,
-0.33518884
],
[
0.64359114,
0.18288105,
0.02476821
],
[
0.24783172,
-0.55242114,
-0.21677079
],
[
0.10291481,
0.40925702,
0.08502945
],
[
0.5272652,
-0.34554472,
0.40826478
],
[
-0.56063999,
1.11755507,
-0.21317647
],
[
0.63474759,
-0.76166081,
0.62771303
],
[
-1.21353972,
-0.16515963,
-0.48902271
],
[
0.57651025,
0.04907856,
0.0978487
],
[
1.14839103,
0.30668734,
-0.43561682
],
[
0.20860235,
0.34667887,
-0.46208605
],
[
-0.25154239,
0.69332774,
-0.3992431
],
[
0.29344814,
0.17499895,
0.22342965
],
[
0.13696545,
0.26828251,
0.06369855
],
[
-1.06639327,
1.08753771,
-1.1726299
],
[
-0.29280815,
0.73130046,
-0.60247591
],
[
0.08051689,
-0.62871445,
-0.28174057
],
[
-0.24118746,
-0.60657781,
0.12015556
],
[
-0.0083996,
0.77435261,
-0.21899621
],
[
-0.83036849,
0.16135236,
0.33119678
],
[
-0.39787869,
-0.24956273,
-0.00621588
],
[
-0.87830199,
0.37442344,
-0.94142671
],
[
1.23767683,
0.19819015,
-0.43259824
],
[
-0.10144877,
-0.38031887,
-0.65594597
],
[
0.88034743,
0.68835766,
-0.21646457
],
[
0.49252805,
0.98340338,
-0.31380264
],
[
-0.76362841,
0.29950114,
0.1207758
],
[
0.07256738,
0.17212556,
0.18631913
],
[
-0.21603691,
-1.14936437,
-0.92619129
],
[
-0.02298163,
-0.23156655,
0.45872484
],
[
-0.24513309,
0.29123065,
0.24307471
],
[
-0.77448953,
-1.33731821,
-0.00865014
],
[
-0.79820514,
-0.0073501,
-0.2114232
],
[
0.87102088,
0.35830009,
0.63173657
],
[
-0.14384093,
0.97394587,
0.3257399
],
[
0.01751948,
0.74749453,
-0.07337192
],
[
0.09610991,
-0.42215874,
0.82161107
],
[
-0.46468868,
-0.27859656,
0.47133875
],
[
-1.38202779,
0.60029544,
1.34723164
]
] |
[
[
0.044286203829744464,
0.0005362495737648452,
0.003509307136932603
],
[
0.0005362495737648452,
0.048107925099739414,
0.00843523623709589
],
[
0.003509307136932603,
0.00843523623709589,
0.03185793771882257
]
] | true
| null | null | null | null | null | 2.582111
| 1.002948
| null |
CO_3858725527982955239858709
|
385872552798295523985870959302880580903425790865719828473975431426215443480347287672483968364121373775671464549335017405417050377135350959991702258994577
|
1587004150347499295438435885070832540544121131573904359072481857527275187472698181657323324828346267171805098578730067294480270130040182559164317942536489
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31942007,
1.51952688,
8.31265224
],
[
1.03074886,
10.28437357,
6.3650786
],
[
1.95636877,
5.60495046,
4.02025668
],
[
2.15472021,
7.16391053,
0.88727516
],
[
11.27452672,
5.05329649,
10.29865175
],
[
9.11932535,
8.43868795,
4.7403693
],
[
7.83716129,
0.45165165,
8.21601332
],
[
5.70956006,
2.6159664,
6.54843617
],
[
9.64950529,
2.34389528,
11.30955271
],
[
9.73724496,
0.56261758,
5.17487243
],
[
1.31603625,
9.80699376,
9.67375789
],
[
5.71573331,
6.45174253,
4.43933531
],
[
4.61853754,
10.63182417,
5.92697086
],
[
5.84221732,
2.53999055,
10.34261041
],
[
5.29857663,
6.40866225,
9.69210282
],
[
10.91772471,
5.87344802,
7.01953386
],
[
7.13200787,
4.79263524,
1.35694997
],
[
4.21345533,
1.18498506,
3.09583419
],
[
8.62938299,
7.86592543,
8.55847574
],
[
10.17109154,
5.88762378,
2.16434172
],
[
2.40885235,
2.06243705,
5.92008839
],
[
4.75917409,
10.28485519,
11.30458096
],
[
0.8643139,
2.58549014,
2.99587537
],
[
9.30815668,
10.36640473,
11.10401075
],
[
2.96272873,
7.53781302,
6.76548137
],
[
2.33365733,
1.35759032,
0.15467296
],
[
2.83354828,
4.26476414,
8.59002458
],
[
3.51391411,
4.3041494,
0.51556947
],
[
7.13395021,
8.10431392,
0.59572128
],
[
7.57770063,
11.17547619,
2.39763915
],
[
3.37665853,
8.80201566,
3.39998369
],
[
8.44447112,
3.86801992,
4.80487002
],
[
1.0077953,
5.2005981,
8.49356183
],
[
7.49181776,
7.29992723,
4.8834374
],
[
6.08238115,
0.40652356,
6.79622682
],
[
10.60007208,
10.02204733,
5.36340704
],
[
3.26798139,
8.97097507,
1.41218754
],
[
0.23447175,
4.76905346,
3.09447453
],
[
10.72103883,
1.8981351,
4.01676208
],
[
3.69618756,
6.25966177,
8.1237467
],
[
9.67530936,
7.47475942,
6.63413879
],
[
8.22110845,
9.88175645,
8.14011666
],
[
1.20903419,
6.36890867,
5.85483618
],
[
8.5116941,
8.56122067,
10.43891703
],
[
9.18200303,
1.10540561,
7.10850415
],
[
1.6355774,
8.74563324,
7.76238058
],
[
3.78705792,
6.27519141,
11.21272776
],
[
2.90592519,
0.1026361,
6.68603278
],
[
9.93916521,
4.31995073,
0.4298911
],
[
2.04729703,
3.62607282,
4.62994628
],
[
1.87435947,
4.28900508,
10.59113873
],
[
3.65511476,
2.33034139,
10.51467412
],
[
8.81525345,
0.75323558,
1.0849262
],
[
5.46075451,
3.68139604,
0.87045372
],
[
8.5911905,
9.48507102,
1.41116052
],
[
11.16283695,
10.03599231,
10.94532588
],
[
2.73801988,
5.34189301,
2.03872724
],
[
1.65721662,
8.00648653,
10.50931127
],
[
6.626468,
4.14158224,
5.65277669
],
[
10.11246372,
7.4452337,
3.47295835
],
[
8.42542569,
10.4263955,
4.10176804
],
[
1.04350491,
1.08276679,
9.92949204
],
[
2.99478275,
10.5637611,
10.41100589
],
[
10.04937783,
6.40156791,
8.94631778
],
[
10.02475668,
4.44732864,
6.04986715
],
[
8.2163054,
6.64378828,
1.57337216
],
[
6.1021,
9.8006679,
1.51485888
],
[
6.10144334,
5.10644579,
3.08403831
],
[
5.05795837,
7.78489648,
3.28073666
],
[
2.30154575,
9.11635757,
5.22010849
],
[
9.08335516,
0.71863762,
9.85169699
],
[
6.57972205,
6.06369215,
11.28883912
],
[
4.60733295,
8.73612322,
6.67824541
],
[
0.15333618,
10.80073316,
8.20202099
],
[
4.80282232,
4.39675919,
9.61384066
],
[
2.12621596,
1.11490295,
3.90784533
],
[
1.72414379,
2.66957025,
7.76598316
],
[
0.23209617,
6.3244361,
0.66285839
],
[
3.8317274,
0.29101006,
1.3617835
],
[
6.11758614,
1.08153652,
2.88127923
],
[
4.44288825,
1.7117155,
5.17772374
],
[
6.94096954,
6.80731381,
8.59885222
],
[
5.82536371,
0.45938543,
10.50664622
],
[
3.77752547,
6.24507679,
5.1246986
],
[
0.43114743,
1.00643847,
6.20610959
],
[
1.84495226,
7.51851879,
3.13135109
],
[
8.74646223,
4.45147821,
2.88830525
],
[
10.58801914,
3.07209527,
9.54275826
],
[
2.86893466,
2.74371933,
1.78749184
],
[
7.71314009,
3.05168825,
11.27213517
],
[
0.19074886,
1.95026362,
1.08010729
],
[
4.41972068,
10.51789137,
3.9405508
],
[
8.20332649,
1.9211197,
4.82543621
],
[
5.56232314,
8.52660277,
10.46856296
],
[
6.66049676,
2.40059435,
8.41790785
],
[
4.00075569,
3.37134429,
6.9716068
]
] |
[
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_547"
] | 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_4478635329895283760281015
|
4478635329895283760281015800314116791695981793600551831800885640695745106337997776797954935064266207841478308034744591259406392052980944590899597938728409
| 2025-04-16T18:16:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.724121
|
[
[
-0.43406184,
0.09441539,
0.43724328
],
[
0.09169052,
-0.13837241,
0.67046349
],
[
0.16737791,
0.46327225,
0.2878688
],
[
-0.80330809,
-0.21648938,
-0.23443296
],
[
-0.17542284,
-0.09291933,
0.08879084
],
[
-0.41401731,
-0.84903517,
-0.99803278
],
[
-0.67179144,
0.57606088,
1.21244476
],
[
0.26064669,
-0.61988199,
0.53037198
],
[
-0.54767681,
0.82936499,
-0.41476544
],
[
-1.14708635,
-0.83988165,
0.963947
],
[
1.15460952,
0.19442601,
0.49264806
],
[
0.52388228,
0.17588153,
0.33577876
],
[
-0.04674093,
0.55394769,
0.85972701
],
[
0.69320348,
0.05030249,
0.05128438
],
[
-0.6391275,
-0.69942965,
-0.6006696
],
[
1.04933574,
-0.05670084,
0.25556298
],
[
-0.31690741,
-1.1159107,
0.32554355
],
[
-0.46957987,
1.42157501,
-0.7562325
],
[
1.06042874,
-0.47319924,
-0.56937282
],
[
1.01973324,
-0.65005346,
0.24977884
],
[
-0.27268522,
0.42222614,
0.49157291
],
[
-1.41441394,
-0.39249682,
-0.46754434
],
[
0.05648001,
0.41833321,
0.91248057
],
[
-1.27851071,
0.61550382,
-0.69054531
],
[
-0.39152912,
-1.17575591,
-1.15931841
],
[
0.66089245,
-0.52530236,
-0.1032978
],
[
0.1766511,
0.80148792,
0.02964582
],
[
0.79292952,
-0.53239676,
-0.49378934
],
[
0.93862689,
-0.45260039,
0.21396314
],
[
0.06820476,
-0.64860652,
1.02725877
],
[
-0.80832625,
0.33224988,
0.56366224
],
[
0.00480907,
-0.40723439,
-0.89692391
],
[
0.87416132,
-0.05312327,
0.76181424
],
[
-0.14132739,
0.45068581,
0.63183938
],
[
-0.48991882,
-0.16547587,
-1.10412985
],
[
1.18862532,
-0.08112965,
0.51905436
],
[
1.0831707,
1.29386927,
-0.79879258
],
[
-0.38395119,
-0.07212936,
-0.58414991
],
[
0.90490242,
1.43372108,
-1.05555238
],
[
0.40664469,
-0.31475008,
0.7422497
],
[
-0.1892124,
0.24594755,
0.42090329
],
[
0.14739222,
-0.57129606,
-0.63649644
],
[
-0.09520946,
0.36675614,
0.02528162
],
[
0.25085694,
0.49824329,
0.75837343
],
[
1.49905886,
-0.10262509,
-0.50766516
],
[
-0.56307093,
0.39537154,
0.10229416
],
[
-0.22962966,
0.22620799,
0.19349636
],
[
-0.23275838,
0.10945838,
-0.2807232
],
[
0.08589499,
-0.23770955,
-0.6320447
],
[
0.78797083,
-0.24317395,
0.94730759
],
[
-0.2472352,
0.15822448,
0.59938118
],
[
-0.69289987,
-0.66483444,
0.46918293
],
[
0.17176322,
-0.60841929,
-0.17814382
],
[
-0.05653623,
-0.23628636,
-0.42664363
],
[
-0.00241879,
-0.02768438,
0.1300596
],
[
0.89175132,
-0.09814458,
0.16701812
],
[
0.04348616,
0.00107531,
-0.03772276
],
[
0.4875727,
-0.96705599,
0.12933948
],
[
0.06587489,
0.05641927,
0.8593117
],
[
-0.326449,
0.3155888,
-0.10643325
],
[
0.13081907,
0.02121862,
-0.59720504
],
[
0.20718936,
-0.52292125,
0.47410322
],
[
-0.66269626,
0.57433032,
0.28637701
],
[
-0.73792757,
0.43234969,
0.33795206
],
[
-0.32661063,
-0.234472,
-0.47729194
],
[
-0.42912624,
0.03132048,
-0.06384759
],
[
0.27885746,
0.05780581,
0.49254785
],
[
-0.37060896,
-0.36947224,
-0.71412959
],
[
1.02816789,
0.08999912,
-0.15254129
],
[
-0.10742529,
-0.3059816,
-0.40922072
],
[
0.12937334,
0.53786331,
-0.07076314
],
[
-0.0965768,
1.03860103,
-0.25874913
],
[
0.31009671,
0.50703836,
0.34795291
],
[
-0.39635628,
0.31353255,
-0.85037875
],
[
-0.11163279,
-0.60869804,
-0.2348078
],
[
0.48341868,
-0.31996427,
0.23742559
],
[
-0.39228373,
-0.33505102,
-1.01045633
],
[
-0.28154371,
-0.52426734,
0.50586802
],
[
0.04120299,
0.18942154,
-0.4220086
],
[
-0.06972775,
0.22814466,
-0.33362197
],
[
-0.93651415,
-0.30238398,
-0.09652327
],
[
-0.64503216,
-0.57201858,
-0.33568902
],
[
-0.58557143,
0.79500038,
0.46415258
],
[
-0.16945339,
0.04472645,
-0.39479419
],
[
0.30977168,
-0.13729588,
-0.60886244
],
[
-0.66358212,
-0.53918317,
0.09290292
],
[
-0.3963485,
-0.12845814,
0.10220105
],
[
0.31009162,
-0.28489754,
0.06564703
],
[
-0.11630872,
0.34134394,
-0.30586404
],
[
-0.66208091,
0.15806448,
-0.36457092
],
[
0.53792984,
0.55818149,
-0.10810005
],
[
-0.08103304,
-0.76713667,
0.76270755
],
[
0.69530394,
0.71813759,
0.24608234
],
[
0.62450342,
0.2219325,
0.56408311
],
[
-0.632548,
0.8110334,
-0.17140924
],
[
-0.33895999,
0.21078795,
-0.76115963
]
] |
[
[
0.052790547485187723,
-0.0008159781343877166,
-0.0007844022523387455
],
[
-0.0008159781343877166,
0.03715452050490937,
0.005597487950811572
],
[
-0.0007844022523387455,
0.005597487950811572,
0.038744269504447384
]
] | true
| null | null | null | null | null | 1.997147
| 0.893479
| null |
CO_9298165223696064593382022
|
9298165223696064593382022018494172387574808123068550671693647740942868658359866518935039651363720093190851053198081177904900046102142659334783397166623509
|
1777396743887630512014547456999832476841019742469724466852040500046286739633292309572626990421486474459996017840660666868359393424228758026122727541306498
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26963451,
1.4802854,
8.3550387
],
[
1.04341971,
10.37588349,
6.30646845
],
[
2.00954844,
5.57835287,
4.03917647
],
[
2.2362719,
7.13346122,
0.81314398
],
[
11.23845173,
5.02505985,
10.13187906
],
[
9.1560638,
8.54430825,
4.80979996
],
[
7.57491311,
0.38522105,
8.36826742
],
[
5.91637014,
2.6318859,
6.36710546
],
[
9.75099768,
2.28795437,
0.07484981
],
[
9.5801085,
0.71096876,
5.35174462
],
[
1.38031842,
9.86284878,
9.63675875
],
[
5.74973918,
6.41191666,
4.46877775
],
[
4.60306703,
10.51086274,
5.98140969
],
[
5.98361907,
2.53845947,
10.30125041
],
[
5.20800174,
6.46865494,
9.73036011
],
[
10.80411583,
6.00534541,
6.95048705
],
[
7.31794631,
4.87623781,
1.28568132
],
[
4.12926271,
1.06235173,
3.11467806
],
[
8.43630987,
7.96139514,
8.47557696
],
[
10.22462662,
5.94040963,
2.09400514
],
[
2.53508508,
2.09711873,
5.93312757
],
[
4.59712672,
10.02005922,
0.13334859
],
[
0.74953274,
2.56713411,
3.03210467
],
[
9.51472351,
10.32712892,
0.00656853
],
[
2.95986383,
7.54048985,
6.71281062
],
[
2.36524729,
1.27219145,
0.11440989
],
[
2.82649745,
4.20339038,
8.54260236
],
[
3.58489953,
4.23932488,
0.60795425
],
[
7.2066371,
8.09927397,
0.51762861
],
[
7.53397173,
11.10606219,
2.36797794
],
[
3.25337375,
8.96673793,
3.24673452
],
[
8.48389353,
3.86500002,
4.82228479
],
[
0.81661807,
5.06146804,
8.16838978
],
[
7.41695764,
7.53814396,
4.67715788
],
[
6.00722725,
0.31916331,
6.97993006
],
[
10.49366822,
10.15126154,
5.34457517
],
[
3.41934182,
8.70353354,
1.24865759
],
[
0.30669967,
4.68513842,
3.10912579
],
[
10.27075862,
2.00016122,
4.12313614
],
[
3.50069921,
6.26498802,
8.14567029
],
[
9.56667404,
7.66994153,
6.61562358
],
[
7.96149405,
9.81620967,
8.09975389
],
[
1.15469596,
6.46467068,
5.81065976
],
[
8.47863844,
8.64255937,
10.39877836
],
[
9.14660623,
1.14180667,
7.34112737
],
[
1.86105926,
8.91080383,
7.70603306
],
[
3.73646117,
6.18001321,
11.20203414
],
[
2.94676007,
0.12234239,
6.60220395
],
[
10.06328225,
4.34211178,
0.55249893
],
[
1.88418321,
3.62302755,
4.65867247
],
[
1.96651597,
4.16814539,
10.40275764
],
[
3.95775007,
2.26229112,
10.70653429
],
[
8.89038129,
0.70432625,
1.27241408
],
[
5.50816743,
3.84535787,
0.96093514
],
[
8.56774218,
9.40025573,
1.5609049
],
[
11.32914943,
10.02910995,
11.13031003
],
[
2.83080959,
5.28102998,
2.12884249
],
[
1.75086193,
8.18704502,
10.48433471
],
[
6.57787714,
4.39240479,
5.31392624
],
[
10.16303442,
7.31256908,
3.64727562
],
[
8.2669511,
10.65002521,
4.25532323
],
[
1.04543671,
1.09448574,
9.97624558
],
[
3.14715105,
10.73826734,
10.23561594
],
[
10.11348327,
6.33038774,
8.90015915
],
[
9.71280406,
4.59950027,
6.17280263
],
[
8.51947773,
6.6748641,
1.28908302
],
[
6.19540962,
9.82109089,
1.30502959
],
[
6.32703793,
5.69741954,
2.81289281
],
[
4.65416671,
7.83101727,
3.63367495
],
[
2.34887461,
9.29196063,
5.14571889
],
[
9.33827618,
0.55441974,
10.0200795
],
[
6.59701729,
6.10502552,
11.18805132
],
[
4.62130942,
8.62278443,
6.49433077
],
[
0.18688344,
10.71226172,
8.21561792
],
[
4.83676021,
4.43226453,
9.65136583
],
[
1.99274762,
1.21039351,
3.9928207
],
[
1.72178078,
2.605405,
7.87864002
],
[
0.29998318,
6.36866338,
0.47593213
],
[
3.43621696,
11.31102521,
1.4840067
],
[
6.02667159,
1.04137212,
2.57893962
],
[
4.58013953,
1.90126705,
4.99988003
],
[
6.80658781,
7.03350728,
8.56541339
],
[
6.4009543,
0.47955792,
10.11633729
],
[
3.72907464,
6.04304732,
5.22892708
],
[
0.36788639,
1.07551531,
6.32184696
],
[
1.90622633,
7.51732919,
2.90979367
],
[
8.79576028,
4.53368396,
2.93762426
],
[
10.49918617,
3.11049893,
9.6084717
],
[
2.71545266,
2.52489143,
1.79712966
],
[
7.78945039,
3.01794976,
0.04827103
],
[
0.10178707,
1.78737639,
1.26504001
],
[
4.44767793,
10.64154878,
3.96582793
],
[
7.71045804,
2.02381234,
5.24404818
],
[
5.34348549,
8.40363635,
10.53583353
],
[
6.74288174,
2.4238554,
8.35236447
],
[
4.09766765,
3.14336245,
7.21354665
]
] |
[
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_1187"
] | 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_1050100608294090506196960
|
10501006082940905061969605278404251875560628115837607148849383907392047439661820119542926094439144367762454247859121011730466826141280862219403558628767608
| 2025-04-16T16:07:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.22684
|
[
[
-0.17043826,
-0.17230551,
-0.7008068
],
[
0.61359395,
0.23378786,
0.15226359
],
[
0.32678097,
0.45330965,
0.24646128
],
[
0.86170489,
-0.69467388,
0.37467206
],
[
0.9375234,
0.88749008,
0.40893209
],
[
1.32539392,
0.3526865,
0.22723119
],
[
-0.38316427,
0.23897982,
-0.46989634
],
[
-0.03799116,
-0.2150586,
-0.5277567
],
[
-0.16306678,
0.12744903,
0.0839745
],
[
0.52471389,
1.29334464,
0.25442255
],
[
-0.70194816,
0.11148033,
0.57115509
],
[
0.44405325,
-1.0731111,
1.49175048
],
[
-0.08885063,
-2.04007551,
1.52215925
],
[
0.46478079,
-0.64300694,
0.72621659
],
[
0.49622385,
0.35452893,
-0.71291102
],
[
0.20507094,
-0.86349458,
0.22950562
],
[
0.44147372,
0.23598574,
1.05684868
],
[
-0.38728052,
-0.24551105,
-0.16197665
],
[
-1.54748669,
-0.40122812,
0.48213309
],
[
-1.31387791,
0.46578539,
-0.29785268
],
[
-0.49960425,
-0.04042752,
-0.52232933
],
[
1.08319784,
0.7144368,
0.76331647
],
[
-0.6120013,
-0.73961345,
0.78041832
],
[
0.28742094,
-0.55683821,
-0.01271638
],
[
1.36883159,
-0.13294064,
-1.33792757
],
[
-0.42158096,
-0.59704318,
-0.28977763
],
[
0.07278692,
0.36150275,
0.2635813
],
[
1.13726506,
0.98448729,
1.28297972
],
[
0.49435732,
-0.05236003,
0.51417945
],
[
-0.07253601,
0.14125195,
-1.56489745
],
[
-0.84901243,
0.94628892,
1.09881834
],
[
0.43384879,
-0.61394386,
0.40531297
],
[
0.30959172,
-0.36024397,
-0.4847907
],
[
-0.95639606,
-1.05191545,
0.39379683
],
[
0.6280608,
0.32667759,
-0.19528719
],
[
-0.07183728,
0.22068109,
0.11946671
],
[
0.32746201,
-0.17835659,
1.64880474
],
[
0.82162003,
-0.00072184,
0.12236116
],
[
-0.28330347,
-0.69811701,
-0.25310797
],
[
-0.59054947,
-0.2739873,
-0.16721127
],
[
-0.76984064,
0.95238303,
-0.46700625
],
[
0.01280758,
-0.17355695,
-0.17334721
],
[
0.00010741,
0.13915469,
0.97886711
],
[
-0.2284481,
-0.15646996,
0.98992601
],
[
0.08866918,
0.08517845,
0.26938743
],
[
-0.32992761,
0.1836152,
-0.03997245
],
[
-0.14896718,
-0.0989522,
0.47114454
],
[
0.07787036,
0.27649576,
-0.52200182
],
[
-0.23446022,
-0.0282882,
0.02253364
],
[
0.28302572,
-0.65802611,
0.02334397
],
[
-0.8303588,
-0.41161608,
-0.4008911
],
[
-0.95361086,
-0.72726709,
0.14097904
],
[
-0.44829152,
0.04952982,
0.75929481
],
[
-0.09132812,
0.12119972,
-0.43450563
],
[
-0.26239583,
1.12592449,
-0.01831112
],
[
0.35131133,
-0.64619289,
-0.70266496
],
[
0.00480358,
-0.08160003,
0.09925271
],
[
-0.33091868,
0.85208052,
-0.83896824
],
[
0.3456273,
-0.8530088,
-0.37815782
],
[
-0.05187185,
-0.09871906,
-0.14472738
],
[
0.13687729,
0.1039028,
-0.11734564
],
[
-0.02279509,
-0.0114179,
0.3825749
],
[
-0.11966381,
0.28924898,
0.0679946
],
[
-0.56520412,
0.2115267,
-0.92419612
],
[
-0.05142707,
0.60753591,
-0.0254027
],
[
-0.19260936,
-0.26800263,
-0.23212379
],
[
0.3037198,
0.52991538,
0.25698473
],
[
0.08234123,
-0.11152557,
-0.77235083
],
[
-0.60820532,
0.88984493,
-0.8038082
],
[
-1.00372417,
0.85263263,
0.34142619
],
[
0.44271763,
-0.4698359,
-0.47525673
],
[
-0.70251126,
0.70400754,
-0.51731358
],
[
0.53689744,
1.170507,
0.11076228
],
[
-0.74572994,
-0.66374991,
-0.03489175
],
[
0.2139849,
-0.53628768,
-0.06188776
],
[
0.06512339,
0.62894341,
-0.03501548
],
[
0.62114589,
0.28575348,
-1.06329833
],
[
-0.94037238,
-0.20772196,
-0.28405005
],
[
0.11605091,
0.37741659,
-0.80895194
],
[
0.12833656,
-0.76847793,
-0.11116231
],
[
-0.28859792,
0.16199408,
0.94428251
],
[
1.08106408,
-0.00297015,
0.07891578
],
[
-0.41253896,
0.45307109,
0.38624642
],
[
0.42082441,
0.14374679,
-1.42992726
],
[
0.77984924,
-0.60568905,
0.43680662
],
[
-0.29906775,
0.07700361,
0.37161403
],
[
0.11485384,
0.02169314,
-0.36024541
],
[
0.21669487,
0.2079358,
0.26541209
],
[
-0.08495946,
-0.40899601,
-0.72007694
],
[
-0.44467737,
0.52793316,
0.06048131
],
[
-0.15958241,
-0.16915558,
-0.67400411
],
[
0.3276625,
0.20822179,
-0.69006485
],
[
-0.29578814,
0.75959017,
0.03477419
],
[
0.41931086,
-1.10590485,
-0.15953758
],
[
0.3163946,
-0.11179752,
-0.98725349
],
[
-0.33110183,
-0.42999568,
0.47387148
]
] |
[
[
0.040660977319386435,
-0.0010410872985820567,
-0.005824625549298241
],
[
-0.0010410872985820567,
0.03175122889048214,
0.006844127886802329
],
[
-0.005824625549298241,
0.006844127886802329,
0.03323987851814247
]
] | true
| null | null | null | null | null | 2.546914
| 0.912748
| null |
CO_1141285993614142680823372
|
11412859936141426808233722376600047225809370648946071445719087907448992531433954316001487010850172015501443897600694565636846101858491216863638417089034881
|
663459671213836815644312400306372167600589561027186146524671190373321100529999193789354315944762702430714429431407997720186560461720198598634300987053164
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2360033,
1.518507,
8.50586267
],
[
0.98312985,
10.30489003,
6.34883338
],
[
1.97600753,
5.59005142,
3.97470611
],
[
2.20885133,
7.07243142,
0.92993636
],
[
10.99274379,
5.02800338,
10.17206498
],
[
9.21013839,
8.52947674,
4.70708648
],
[
7.59515981,
0.33817657,
8.22772966
],
[
5.88147671,
2.77889509,
6.44501357
],
[
9.74352561,
2.30075597,
0.16025831
],
[
9.61510243,
0.70254966,
5.34482272
],
[
1.47509204,
10.0788213,
9.72627002
],
[
5.9440846,
6.49071902,
4.47638543
],
[
4.48741532,
10.93343733,
5.89786955
],
[
6.14591081,
2.70525584,
10.23492609
],
[
5.16845832,
6.47844016,
9.64953849
],
[
10.9286941,
5.94400767,
7.01058182
],
[
7.27751613,
4.84521648,
1.25614076
],
[
3.9728433,
1.03091438,
3.02894463
],
[
8.49636091,
7.91317714,
8.26928895
],
[
10.2841795,
5.91486897,
2.07584523
],
[
2.37702832,
2.13748501,
6.01143153
],
[
4.12338131,
9.55731254,
0.11148448
],
[
0.74932213,
2.70307717,
3.17353667
],
[
9.47624632,
10.41279313,
11.21862547
],
[
2.75953923,
7.63220212,
6.81323475
],
[
2.68115177,
1.29508122,
0.05349757
],
[
2.83053587,
4.3009948,
8.557901
],
[
3.64650272,
4.18734275,
0.4306606
],
[
7.28195641,
8.09770414,
0.29536876
],
[
7.3953114,
10.8513238,
2.38001524
],
[
3.51948542,
8.45469196,
3.67451571
],
[
8.59523266,
3.82725732,
4.80256831
],
[
0.97376779,
5.39981206,
8.53317618
],
[
7.63670867,
7.52649899,
4.96250928
],
[
5.93574333,
0.52007172,
6.9998976
],
[
10.53220626,
10.10717452,
5.42550725
],
[
3.57363297,
8.46119353,
1.62857551
],
[
0.21423819,
4.734441,
3.12677474
],
[
10.29922276,
2.37414982,
4.25126623
],
[
3.66701612,
6.3195849,
8.15947716
],
[
9.86233714,
7.57753012,
6.6926566
],
[
8.03590405,
9.79985002,
7.77678396
],
[
1.12449092,
6.32647214,
5.76239134
],
[
8.56260854,
8.81507025,
10.12122044
],
[
9.30064031,
1.03729281,
7.32374591
],
[
1.67000677,
8.85759448,
7.93770494
],
[
3.66930843,
6.19636606,
11.11101003
],
[
2.76500925,
0.13894573,
6.70376874
],
[
10.03279987,
4.39900358,
0.52816566
],
[
1.92969232,
3.73035205,
4.79527242
],
[
2.16539933,
3.86406534,
10.46141537
],
[
4.28349223,
2.17276954,
10.72708598
],
[
8.81080048,
0.54591986,
1.18566857
],
[
5.59775495,
3.79923345,
0.82883575
],
[
8.61593843,
9.24879833,
1.38889047
],
[
0.0382719,
10.12752761,
11.20995859
],
[
2.80180073,
5.22973975,
2.01390963
],
[
2.37465229,
8.52352102,
10.82066139
],
[
6.67882401,
4.49665162,
5.59696222
],
[
10.17581574,
7.39199762,
3.48705186
],
[
8.33702584,
10.4750949,
4.13788756
],
[
1.17239804,
0.98792145,
10.06217728
],
[
3.26764649,
10.89263678,
10.16400548
],
[
9.91486105,
6.27241228,
9.08571374
],
[
9.87359169,
4.5146579,
6.17035828
],
[
8.48326146,
6.65161349,
1.30189277
],
[
6.11271511,
9.6031757,
1.19290759
],
[
6.20422877,
5.52301016,
2.8749289
],
[
5.44202472,
8.14734616,
3.73723124
],
[
2.05887628,
8.88478007,
5.23377035
],
[
9.58080369,
0.79090192,
10.03943638
],
[
6.6762079,
6.07713092,
11.08240257
],
[
4.26909373,
8.89489158,
6.44806836
],
[
0.35356935,
10.88385196,
8.20822901
],
[
4.69318999,
4.42323771,
9.6335449
],
[
1.96516243,
1.23419406,
4.04472942
],
[
1.54156501,
2.70345524,
7.92465613
],
[
0.37850478,
6.35135806,
0.50471032
],
[
3.37025744,
11.22806367,
1.42052564
],
[
5.96125476,
0.90341988,
2.68143161
],
[
4.47964993,
1.62469752,
5.01502946
],
[
6.717135,
7.06075394,
8.3783991
],
[
6.77771388,
0.74577972,
9.94402944
],
[
3.67856659,
6.51145697,
5.02116169
],
[
0.2671004,
1.14176452,
6.18132325
],
[
1.82655137,
7.35734007,
2.95121961
],
[
8.71972619,
4.55071397,
2.95828199
],
[
10.51020325,
3.13034581,
9.63642227
],
[
2.95077447,
2.5282486,
1.83368741
],
[
7.87187877,
3.05759831,
0.02737446
],
[
0.01658896,
2.10973237,
1.46393651
],
[
3.93205567,
10.48968747,
4.03240185
],
[
7.86864634,
1.97809998,
5.29900771
],
[
5.38683836,
8.43677654,
10.39943547
],
[
6.57747302,
2.85264685,
8.28888862
],
[
3.94593868,
3.39375527,
6.92331844
]
] |
[
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_1961"
] | 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_1051130503158109913450562
|
10511305031581099134505621936910931138317497742279072197923111961340789279056597005553651702844000511036444013617904348013886208224359807551651922482674091
| 2025-04-16T15:23:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.380487
|
[
[
-0.00047764,
0.65125835,
-0.09190693
],
[
1.26231323,
0.08984366,
-0.75792542
],
[
0.00668144,
-0.9411527,
0.02178324
],
[
0.3700251,
-0.940351,
-0.22187886
],
[
-0.19388928,
-0.15129082,
0.35784256
],
[
-0.62130261,
0.6008766,
-0.57118869
],
[
0.32366593,
0.77540939,
1.03840755
],
[
0.38162552,
0.77746277,
0.02789097
],
[
-0.84434461,
0.28854163,
-0.50481609
],
[
-0.67391314,
0.19876404,
0.68563206
],
[
0.08613435,
-0.0190612,
1.22575694
],
[
0.80800021,
0.0298503,
0.63086635
],
[
-0.35370509,
-1.74488065,
-0.00744717
],
[
0.0025119,
-0.45850736,
-0.28937463
],
[
-0.14304483,
0.30021696,
-0.31676048
],
[
-1.53718198,
-0.1407952,
0.19344071
],
[
0.10631895,
-0.67784726,
-0.06018104
],
[
0.86146545,
1.00479493,
-0.28831627
],
[
0.45441561,
-0.92558453,
-0.02160521
],
[
0.07936332,
0.88805045,
0.00362014
],
[
-0.0447716,
-0.06212561,
-0.71493611
],
[
-0.06634625,
-0.49659509,
0.11257728
],
[
-0.19298747,
1.00940254,
0.03817971
],
[
-0.21903679,
-0.76940079,
-0.98130632
],
[
1.57919012,
-0.2302383,
-0.93409066
],
[
-0.0459531,
-0.79877974,
-0.18977601
],
[
-0.27014496,
0.90682331,
0.46932663
],
[
-1.62949559,
1.94261236,
0.1430764
],
[
0.99174791,
-0.43878171,
0.73333467
],
[
0.63259081,
0.54235959,
-0.09829751
],
[
-0.20021125,
-0.19976386,
-0.2644993
],
[
-0.18019747,
1.94875022,
-0.90367958
],
[
-0.04524715,
0.10079446,
-0.20750711
],
[
-0.58581487,
-0.2892922,
0.16256042
],
[
1.14564887,
0.27680784,
-0.25003252
],
[
0.36392695,
-0.31078135,
0.50273497
],
[
-0.65510487,
0.68859439,
0.08847641
],
[
0.3750301,
-0.99994412,
0.33366956
],
[
0.88848353,
-1.07481347,
0.20038404
],
[
-0.57266693,
-0.19410402,
-0.3847723
],
[
0.17166083,
-0.1093628,
1.21026375
],
[
0.17426402,
0.06525369,
-0.13626678
],
[
-0.5127149,
-0.01081617,
0.37668611
],
[
-0.2216578,
-0.11869644,
0.20226834
],
[
-0.48886683,
-0.13818138,
-0.75002756
],
[
-0.70989499,
0.23576948,
-0.00149536
],
[
0.2670379,
-0.54549667,
0.39282332
],
[
-1.1265674,
0.16448575,
-0.29973109
],
[
0.09964247,
-0.55335876,
-0.14340961
],
[
0.31013555,
0.05339841,
0.31586248
],
[
0.08597055,
-0.45026922,
0.550809
],
[
-0.17888756,
0.77107008,
0.18160041
],
[
0.08980091,
0.16937222,
0.00438548
],
[
0.09428241,
-0.34386316,
0.07749108
],
[
0.13680416,
0.30931087,
0.0119259
],
[
-0.11823431,
0.6722647,
0.10220143
],
[
0.36205723,
-0.23127998,
0.10726819
],
[
-0.26129489,
0.37765053,
-0.21279752
],
[
-0.02384379,
-0.32140033,
0.28598956
],
[
0.80418782,
-0.151621,
-0.6359578
],
[
-0.33554306,
0.05936234,
-0.55553167
],
[
0.1962808,
0.09529451,
0.10704874
],
[
-0.22289665,
0.67660977,
0.40820392
],
[
0.76744901,
-0.4076611,
-0.26164649
],
[
-0.30112684,
-0.07265137,
-0.13000763
],
[
-0.30445739,
0.14058708,
0.12876645
],
[
-0.75323038,
-0.54735279,
-0.12682569
],
[
-0.38946544,
-0.40437051,
-0.91283206
],
[
0.05826793,
0.15062783,
0.43380561
],
[
0.06321696,
0.35803117,
-0.20441077
],
[
-0.37857462,
0.53740695,
0.6901264
],
[
0.07938645,
0.06011072,
0.12302441
],
[
0.21811408,
0.42581578,
-0.64077284
],
[
-0.59065843,
0.25879789,
-0.80247759
],
[
0.78238352,
-0.20290961,
0.70557896
],
[
0.43277983,
-0.32504537,
-0.60777667
],
[
0.5619628,
-0.1734339,
-0.32669066
],
[
0.86078467,
0.40682662,
-0.46770468
],
[
0.12581136,
0.28914073,
0.45443015
],
[
-0.51466612,
-0.25669605,
-0.19226849
],
[
-0.36232999,
-0.15978154,
0.74784458
],
[
-0.30118567,
-0.1591711,
0.37950307
],
[
0.77723668,
0.08471576,
-0.39540297
],
[
1.4701809,
0.44416605,
-0.29385164
],
[
-0.04519958,
0.04446666,
0.64656088
],
[
-0.02465035,
0.57536464,
-0.17603061
],
[
-0.2438009,
0.4190144,
-0.26210639
],
[
0.07264322,
-0.48095966,
0.05786025
],
[
0.02535254,
0.4424815,
-0.72432479
],
[
-0.59205942,
-0.59453294,
-0.65185491
],
[
0.62275479,
0.01528917,
0.5893152
],
[
-0.30837934,
-1.79346777,
0.96855695
],
[
-1.09338679,
-1.28560229,
1.27664947
],
[
-0.38337364,
0.03790696,
-0.2809534
],
[
-0.44215015,
0.30838982,
-0.18007722
],
[
-0.15111063,
-0.00981874,
-0.15589093
]
] |
[
[
0.01877033470566044,
-0.0059806906963949125,
0.001535402051224339
],
[
-0.0059806906963949125,
0.018316560215032196,
0.006562131941951753
],
[
0.001535402051224339,
0.006562131941951753,
0.02964505213931031
]
] | true
| null | null | null | null | null | 2.539581
| 0.860356
| null |
CO_6939308340739846083068135
|
6939308340739846083068135648732924310062206837629281181826585880615707809491544813364459638192923668753654213077811901359734899807982094271549643770306318
|
6206828506614536933875368674180339573146142321328985336470751504298407056716850189411270257662490619706935520750494404740980592165444802693737043322867085
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20117714,
1.592099,
8.9428251
],
[
0.90963584,
10.45115533,
6.33980736
],
[
1.85170694,
5.72267775,
4.09443012
],
[
2.20922328,
7.00385467,
1.04906908
],
[
10.79910862,
5.42992691,
10.28272342
],
[
9.08129873,
8.54828719,
4.99258029
],
[
7.57010451,
0.16147216,
7.80850727
],
[
5.88163861,
2.49249514,
6.1066759
],
[
9.73195066,
2.49964919,
0.2510675
],
[
9.69530999,
0.67277288,
5.20987258
],
[
1.43192294,
9.8830726,
9.71203841
],
[
5.82667034,
6.47771043,
4.67166973
],
[
4.43237942,
10.39393045,
6.01611506
],
[
6.3264471,
2.91901592,
9.97766982
],
[
5.22701544,
6.40338109,
9.54095811
],
[
11.00437199,
5.9968964,
7.16190735
],
[
7.32163771,
5.09268005,
1.29507975
],
[
3.97766289,
0.97579124,
2.93818496
],
[
8.25082246,
7.89472334,
8.12409463
],
[
10.05292976,
5.9841025,
2.23622477
],
[
2.50414135,
2.14467362,
5.85292873
],
[
4.20965947,
9.47509206,
0.24343999
],
[
0.52289731,
2.78905555,
3.377432
],
[
9.22752211,
10.58811816,
10.9167668
],
[
2.67173929,
7.59481958,
7.05293961
],
[
3.29281951,
1.1447187,
10.96941273
],
[
2.99921408,
4.10518764,
8.47848288
],
[
3.71982689,
4.10520158,
0.67351916
],
[
7.20725331,
8.19723788,
0.19775426
],
[
7.45403915,
10.93701146,
2.27445249
],
[
3.38492717,
8.57523249,
3.73296181
],
[
8.63199864,
3.83274332,
4.9559267
],
[
0.89985889,
5.38337979,
8.74984387
],
[
7.48960125,
7.40181309,
5.2117372
],
[
5.73581369,
0.35672769,
6.71241534
],
[
10.52662385,
10.0800407,
5.41119576
],
[
3.92418503,
8.05907185,
1.8169216
],
[
0.12475082,
4.93311272,
3.20093186
],
[
10.05493328,
2.51130865,
4.21884729
],
[
3.60603367,
6.12912699,
8.15500913
],
[
9.8261356,
7.59539773,
6.60314476
],
[
7.89152217,
9.60665942,
7.16341474
],
[
1.21971308,
6.43187412,
5.9735684
],
[
8.35161785,
8.7054599,
9.95329554
],
[
9.43699463,
0.82136198,
7.21765316
],
[
1.43560765,
8.57146179,
8.16078833
],
[
3.41373403,
5.98920828,
11.00370966
],
[
2.92729873,
0.20751229,
6.53282224
],
[
9.57287561,
4.789321,
0.55120136
],
[
1.71518064,
3.80014605,
4.88093073
],
[
2.86728383,
3.22505157,
10.27226511
],
[
5.16686855,
1.43285332,
10.38037894
],
[
8.73647432,
0.71918881,
1.10552492
],
[
5.60983146,
4.06295923,
0.7396979
],
[
8.55972267,
9.48482958,
1.14071858
],
[
10.99388547,
9.66614376,
10.53588428
],
[
2.68714963,
5.14367005,
2.13352828
],
[
2.29794998,
8.58300082,
11.16185853
],
[
6.58277989,
4.39833219,
5.4260743
],
[
9.79865271,
7.41491549,
3.65066791
],
[
8.45038922,
10.60887866,
4.12113614
],
[
1.39955351,
0.81541046,
10.28511849
],
[
3.44851405,
10.53934331,
9.98076653
],
[
9.65797538,
6.39336226,
8.95385
],
[
9.95879977,
4.61341703,
6.27737201
],
[
8.335086,
6.86991196,
1.33311396
],
[
6.13525118,
9.78539476,
1.15102065
],
[
6.25577687,
5.97729911,
2.91587492
],
[
5.14549649,
8.4896332,
4.56454509
],
[
2.20539718,
9.04227772,
5.48345972
],
[
10.04957859,
1.0012944,
10.14265188
],
[
6.69283764,
6.12265419,
10.93160579
],
[
4.16623795,
8.89323418,
7.30537006
],
[
0.63843075,
11.05710924,
8.19640663
],
[
5.01892637,
4.31526924,
9.23578554
],
[
2.09809896,
1.59056056,
3.7896533
],
[
1.50190105,
2.73602543,
7.73768114
],
[
0.19769534,
6.38496253,
0.67312432
],
[
3.51739863,
11.12803506,
1.19940441
],
[
6.01678146,
0.8632573,
2.71116454
],
[
4.49664029,
2.04535752,
4.71192873
],
[
6.59777591,
6.88804626,
8.1419687
],
[
7.59660942,
11.18022804,
9.71006605
],
[
3.53955164,
6.51428324,
4.90400382
],
[
0.46132233,
0.9340866,
5.52061849
],
[
1.68352259,
7.44318679,
3.04375802
],
[
8.65198431,
4.58298869,
3.05716382
],
[
10.80520969,
3.41427502,
9.97423436
],
[
3.35479125,
2.26988781,
1.43969071
],
[
7.83245556,
3.24685779,
11.32049649
],
[
11.1736663,
2.45487967,
1.55640468
],
[
3.81067211,
10.62889684,
3.93646536
],
[
7.84326916,
2.06065922,
5.19564335
],
[
5.39650757,
8.24620034,
10.46709272
],
[
6.90038279,
2.26982833,
8.10494112
],
[
4.01896307,
3.11457542,
7.01307953
]
] |
[
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_4427"
] | 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_1050807581991018790584924
|
10508075819910187905849247524942428617461756198659836760583634240025427461454228667063709944840656038815258794516791878677386704993969422254481120388443455
| 2025-04-16T15:44:34
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.284019
|
[
[
0.90031645,
-0.60725367,
0.04570387
],
[
-1.70451883,
1.25375953,
-0.32754617
],
[
-0.56187057,
-0.78960806,
0.76928777
],
[
0.2755606,
-1.41050842,
-0.10916397
],
[
-0.30891753,
0.42654825,
0.13744686
],
[
0.3231586,
0.80685852,
0.31751172
],
[
-0.03456812,
0.90814062,
-1.7943081
],
[
-0.15863864,
-0.2380987,
-0.11519415
],
[
0.05385975,
-0.34015955,
1.00158275
],
[
-0.15860083,
-0.51871789,
0.75325952
],
[
-1.74155536,
0.60810831,
-0.44626427
],
[
0.90575815,
-1.19991883,
0.91131769
],
[
1.54404514,
0.77901346,
-0.84441148
],
[
0.29900457,
0.57135968,
1.01209863
],
[
0.87302758,
-0.98608917,
1.26443689
],
[
-0.27249267,
0.66343567,
-1.61185956
],
[
-0.2778565,
-0.29380101,
-0.86725395
],
[
-0.82219132,
-0.47360943,
0.32236906
],
[
2.2764065,
0.61355508,
0.59074783
],
[
-0.24616635,
0.79539469,
0.31473637
],
[
0.74647587,
0.27555029,
0.11802405
],
[
-0.39562935,
-0.14983538,
-0.08929566
],
[
1.25107383,
0.48507308,
-0.4829426
],
[
1.21057873,
0.75904665,
1.11817783
],
[
-0.82924422,
-0.8254021,
0.51874693
],
[
-0.20491955,
0.96713753,
-0.00555117
],
[
-0.84291754,
-0.0576085,
-0.31342646
],
[
0.76351157,
1.28518379,
0.6420367
],
[
1.22577397,
-0.37976763,
-1.39245609
],
[
0.9209782,
0.02701081,
-0.18600934
],
[
1.34877473,
-0.22407943,
0.91891296
],
[
-1.02460915,
1.48586683,
0.02527849
],
[
0.50338039,
0.4163948,
0.8329586
],
[
-0.81137763,
-0.82840961,
-0.55993334
],
[
-1.17469913,
-1.0009872,
-0.36903196
],
[
0.91820926,
1.09091324,
0.23851571
],
[
0.06014362,
0.14439833,
-0.24132986
],
[
0.22062545,
-0.99767159,
1.18369947
],
[
0.67509005,
-1.15956303,
-0.34878337
],
[
-0.13306211,
0.32306595,
-0.58912447
],
[
0.8822207,
-0.3246623,
0.25001614
],
[
-0.49949359,
-0.46518915,
0.02528967
],
[
-0.07056364,
0.31859784,
0.31080129
],
[
-0.92957608,
-0.80955593,
-0.46512919
],
[
0.11024914,
0.36026145,
0.17972549
],
[
0.89504894,
-0.46909695,
-0.24790067
],
[
-0.33063494,
0.85894267,
0.17527463
],
[
-0.88415134,
-0.05583464,
-0.18899941
],
[
0.4348186,
-0.88256544,
-0.26650903
],
[
0.6343257,
-0.53850682,
0.41493403
],
[
-0.05767925,
-0.42789775,
-0.75057623
],
[
-0.34189538,
-0.15884521,
-0.22291312
],
[
-0.75310553,
-0.13838751,
0.07209599
],
[
-0.20003915,
0.16093409,
0.24520889
],
[
-1.3356481,
-0.62201776,
0.30557015
],
[
0.77382021,
-0.58637919,
-0.38863972
],
[
-0.08844401,
0.54780956,
0.50341576
],
[
0.41937864,
0.0965018,
0.31292423
],
[
-0.02024363,
-0.76648519,
0.28900431
],
[
0.24509939,
-0.98730771,
-1.16667586
],
[
0.18952802,
0.1426154,
0.76597898
],
[
1.09167885,
0.46778651,
0.48238946
],
[
0.89090335,
-0.44126444,
0.21441264
],
[
-0.09208706,
0.12637319,
-0.73778761
],
[
-0.09843704,
0.12340148,
0.59031536
],
[
-0.76661381,
0.45745265,
0.87276624
],
[
-0.02063762,
0.75515966,
0.58032329
],
[
0.34460523,
0.07881317,
-0.56686851
],
[
-2.11095266,
1.0847561,
-0.41378302
],
[
0.85652892,
-0.74924831,
0.09144803
],
[
-0.24534774,
-0.19482647,
-0.15086289
],
[
-0.50299544,
0.40801145,
-0.38026001
],
[
-0.46379299,
0.21933002,
-0.55019786
],
[
0.16477398,
-0.7464447,
-0.97773658
],
[
-0.65143476,
0.21206385,
0.51061113
],
[
-1.53004497,
0.24632769,
0.13801009
],
[
0.11262421,
-0.39614216,
-0.58407741
],
[
0.19121267,
0.45903177,
0.13932584
],
[
0.7507683,
-0.23633597,
-0.62136175
],
[
0.57058221,
0.20896538,
-0.43419109
],
[
0.15978844,
-0.08605278,
-0.00444898
],
[
-1.54945739,
-0.44958868,
0.25929354
],
[
-1.33245505,
-0.06063464,
0.98856854
],
[
0.62930697,
0.81027908,
0.12723264
],
[
-0.92870539,
-0.29277046,
0.02596894
],
[
0.46181592,
0.69714312,
-1.07877304
],
[
0.64935565,
0.22009891,
0.40240423
],
[
0.37159157,
-0.18430629,
-0.38864825
],
[
0.04090045,
-0.55954516,
-0.04375951
],
[
-0.84811007,
-0.36713708,
-0.8222593
],
[
-0.25872123,
0.16333251,
-0.1751006
],
[
0.19952512,
0.10117555,
0.10623728
],
[
-0.68201546,
0.11368469,
-0.10137296
],
[
-0.37955009,
0.18844901,
-0.09479928
],
[
-0.08255338,
0.1933788,
0.28566787
],
[
0.27314426,
-0.04483604,
-0.16283133
]
] |
[
[
0.021339985508544004,
-0.003802322160310979,
0.0072742587232240315
],
[
-0.003802322160310979,
0.015698906146465224,
0.005861473665313393
],
[
0.0072742587232240315,
0.005861473665313393,
0.02286264768469152
]
] | true
| null | null | null | null | null | 2.430527
| 1.055062
| null |
CO_3120556979125930589727800
|
3120556979125930589727800069177343168463458963008779942326169522084621798688437451054169537689278704415104146931757343592390498494791392165759144451085509
|
3049528928174680208992948815246548562869837622234015382824697177300321863601273962506993762923482094114813476693766783720641599750371584918259650612305620
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04159781,
1.67323422,
8.90046074
],
[
1.09436814,
10.35862303,
6.54819927
],
[
1.89364203,
5.65939904,
4.03665394
],
[
2.2650697,
7.02786267,
0.97954087
],
[
10.89469423,
5.32131096,
10.27642034
],
[
9.13112338,
8.54173339,
4.96986239
],
[
7.67269994,
0.22103377,
7.74440319
],
[
5.88494582,
2.61448189,
6.16806496
],
[
9.68353065,
2.51748122,
0.26723624
],
[
9.82792759,
0.57809885,
5.22508659
],
[
1.44684045,
10.00555524,
9.82198389
],
[
5.83817992,
6.64757575,
4.50995965
],
[
4.4474024,
10.24599902,
6.1293018
],
[
6.28642602,
2.8862222,
9.91805712
],
[
5.17966766,
6.56170999,
9.37263032
],
[
10.8408238,
5.82425749,
7.18237135
],
[
7.32195357,
5.04706603,
1.24532161
],
[
4.03599524,
1.01463234,
3.02661403
],
[
8.20701279,
7.88410766,
8.13737355
],
[
10.20664492,
6.10256871,
2.10131995
],
[
2.42259725,
2.11177792,
5.83855368
],
[
4.22458196,
9.52967535,
0.29501041
],
[
0.45339482,
2.79214953,
3.37301812
],
[
9.20328695,
10.52027239,
10.8163548
],
[
2.70151562,
7.57522954,
6.95111221
],
[
3.14279076,
1.14459431,
11.1167864
],
[
3.00852515,
4.10983106,
8.6022486
],
[
3.71003238,
4.12027101,
0.70406374
],
[
7.22236138,
8.1428933,
0.3624507
],
[
7.52392956,
10.96771001,
2.26122388
],
[
3.22794639,
8.61830529,
3.72436347
],
[
8.56833075,
3.71515674,
4.78280685
],
[
0.81845924,
5.16783802,
8.59929408
],
[
7.46189177,
7.57884763,
5.19883114
],
[
5.91824133,
0.26820107,
6.62645339
],
[
10.59070356,
9.93614158,
5.59718587
],
[
3.73292805,
8.22869675,
1.82504318
],
[
0.18810703,
4.86267883,
2.92422695
],
[
10.04484533,
2.40402506,
4.25357814
],
[
3.45840079,
6.13308633,
8.23800568
],
[
9.61472006,
7.45443874,
6.7081629
],
[
8.10524849,
9.65753579,
7.22202648
],
[
1.14594332,
6.3682886,
6.03354512
],
[
8.39637241,
8.72447531,
10.05142871
],
[
9.51624949,
0.85883901,
7.14746432
],
[
1.42151222,
8.80468796,
8.03290251
],
[
3.45210303,
5.91142015,
11.01597164
],
[
2.97008285,
0.10972444,
6.68824
],
[
9.65996643,
4.81183294,
0.57174909
],
[
1.54111636,
3.83238225,
4.92058972
],
[
2.79475069,
3.26540052,
10.45263463
],
[
5.03370418,
1.56507179,
10.52823616
],
[
8.72842966,
0.81303794,
1.15612484
],
[
5.64312969,
3.98180192,
0.67912207
],
[
8.65877864,
9.56804548,
1.15118017
],
[
11.05739383,
9.91019781,
10.77194013
],
[
2.76503067,
5.15971202,
2.16180662
],
[
2.30086439,
8.53433893,
10.99808261
],
[
6.57026153,
4.43458653,
5.32673294
],
[
9.99131377,
7.46998798,
3.67245272
],
[
8.6007582,
10.57584633,
3.94853609
],
[
1.28346787,
0.85604876,
10.27894037
],
[
3.36048163,
10.69987013,
10.12383848
],
[
9.72818563,
6.25880628,
9.0262575
],
[
9.86416868,
4.57048313,
6.0174661
],
[
8.49416989,
6.83893323,
1.24677813
],
[
6.09020137,
9.6310575,
1.2004942
],
[
6.10267215,
6.11313295,
2.70032839
],
[
5.16892668,
8.51569275,
4.63280144
],
[
2.19200927,
9.01587794,
5.49741988
],
[
10.01515421,
1.07229149,
10.25907854
],
[
6.69148965,
6.20848857,
10.94652738
],
[
4.32074006,
8.69779727,
7.38775787
],
[
0.44314554,
11.11920526,
8.2927333
],
[
5.18092603,
4.39759769,
9.18197403
],
[
2.21322023,
1.68431282,
3.75225286
],
[
1.53994409,
2.72261691,
7.88973018
],
[
0.3366439,
6.41786921,
0.55268281
],
[
3.34574064,
11.12518602,
1.3863795
],
[
5.96336353,
0.65517888,
2.90092218
],
[
4.40155907,
1.98330433,
4.91038655
],
[
6.64574999,
6.83174338,
8.05750497
],
[
7.86871046,
0.00971248,
9.57071053
],
[
3.58836116,
6.47656512,
4.82534546
],
[
0.62696637,
0.91928477,
5.64052865
],
[
1.56812748,
7.41773065,
3.12290139
],
[
8.43989284,
4.46967188,
2.90444261
],
[
10.70201233,
3.37675506,
9.98194129
],
[
3.46135519,
2.32710896,
1.52754447
],
[
7.85908907,
3.29534203,
11.21062171
],
[
11.24969291,
2.36016678,
1.57083343
],
[
3.67277357,
10.54867897,
4.07641806
],
[
7.81762472,
1.96406006,
5.42042289
],
[
5.36554005,
8.29845144,
10.44462067
],
[
6.78731262,
2.27905014,
8.03796387
],
[
3.92702637,
3.19095415,
7.06169044
]
] |
[
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_4827"
] | 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_4529758100402682787883410
|
4529758100402682787883410219059998299826767694785453118114008203123094930300113213193349509202794037920663202086366991815778824809593207342965201434353389
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.831996
|
[
[
-0.80009882,
0.01998284,
-1.20071381
],
[
-0.59603507,
-0.33839533,
-0.003865
],
[
0.68786134,
0.58955446,
0.48898035
],
[
-0.24957455,
-0.68650418,
-0.69892378
],
[
0.76581234,
0.86876626,
1.70471942
],
[
-0.90770103,
-0.09962002,
0.46877744
],
[
0.7363816,
0.41659189,
0.77684019
],
[
-0.04794088,
-0.31025072,
0.59438873
],
[
0.36523879,
-0.64950873,
0.77510357
],
[
-0.15545004,
-0.53069437,
-0.26987858
],
[
-0.94136959,
-0.5201585,
0.10732502
],
[
-0.75667244,
0.76734799,
0.75894738
],
[
-0.24686893,
-0.35958398,
-0.59415899
],
[
-0.76144376,
-0.49060588,
-1.01716352
],
[
-0.34626262,
1.30386606,
0.31393494
],
[
1.25150064,
0.66604384,
0.14180401
],
[
-0.101426,
-0.44360983,
0.19759248
],
[
-0.33380747,
-0.85330257,
0.31806019
],
[
-1.57976259,
1.202556,
0.52987249
],
[
0.95555258,
-0.58824845,
-0.75319921
],
[
-0.00131476,
0.84574578,
-0.13076755
],
[
0.25355634,
-1.52608075,
-0.09609832
],
[
-0.65434617,
-0.09319759,
-0.167872
],
[
1.83156423,
-1.29739777,
0.40202533
],
[
0.12538071,
0.38717003,
0.65180077
],
[
-0.03802483,
0.57288813,
0.09540924
],
[
1.50294707,
-0.17241349,
0.0335999
],
[
-0.33690395,
1.3384044,
-0.49811097
],
[
0.94486835,
0.0030863,
0.03434663
],
[
0.49554583,
-0.14815092,
-0.20058201
],
[
-1.48460937,
0.39698751,
0.33962941
],
[
0.60565589,
-0.69813554,
0.68013571
],
[
-0.92816749,
-0.04688451,
-0.57055673
],
[
0.42152736,
0.45464783,
-0.07912311
],
[
0.53058972,
0.76190135,
0.03035987
],
[
0.65793472,
0.0089045,
0.17704469
],
[
0.40441137,
0.11094339,
-0.78690319
],
[
-0.88025278,
0.23157905,
-0.46053173
],
[
-0.46914158,
-0.37849488,
0.81372793
],
[
0.65421729,
-0.51170622,
-0.65597559
],
[
0.27865267,
-0.62030009,
0.33645634
],
[
0.33045958,
-0.93029679,
0.08032804
],
[
0.72242711,
0.10145946,
0.39620723
],
[
0.06312289,
-0.45603762,
0.55436125
],
[
-0.17566444,
0.0552039,
0.01320486
],
[
0.36229566,
0.18087444,
-0.22180885
],
[
-0.52824427,
0.06388367,
0.31204998
],
[
-1.28678182,
0.12407804,
-0.16733924
],
[
0.13559963,
-0.87606137,
-1.1709192
],
[
0.61253123,
-0.67997182,
0.43879481
],
[
-0.17319867,
1.00581656,
-0.56840976
],
[
0.54755387,
-0.38290368,
-0.21845901
],
[
-0.54595274,
0.02344678,
0.18778642
],
[
0.07906683,
-0.42948887,
0.26408058
],
[
0.06529437,
-0.75363824,
0.01620653
],
[
-0.32981046,
0.56772783,
-0.77113417
],
[
0.19567046,
-0.24240815,
-0.746485
],
[
0.68019868,
-0.21874589,
0.55271813
],
[
0.30587874,
0.12505003,
-0.65695439
],
[
0.35461891,
0.44891446,
0.33676702
],
[
-0.3277531,
0.7978241,
-0.52615093
],
[
-0.74784305,
-0.55605649,
-0.05644324
],
[
1.28781845,
0.43416724,
-0.06795086
],
[
-0.39646203,
-0.27381442,
0.04460424
],
[
-0.39428186,
-0.16715754,
-0.3781892
],
[
-0.07130741,
1.74092258,
-1.23576091
],
[
-1.15436355,
0.80993004,
0.45214425
],
[
-0.57738145,
-0.82321369,
-0.22112978
],
[
1.3680403,
-0.1800236,
0.28206313
],
[
-0.13744077,
0.30150657,
-0.45576587
],
[
-0.77757837,
0.46455475,
0.40028123
],
[
0.2725142,
-0.12039429,
-0.53298033
],
[
-0.32322323,
-0.57428999,
0.59443186
],
[
-0.32921476,
0.96621146,
1.461877
],
[
-0.24837498,
0.10076877,
0.20883278
],
[
0.80188201,
0.11305264,
0.19738409
],
[
-0.18632302,
0.10457079,
0.08901246
],
[
0.45404845,
-0.36021864,
-0.26169493
],
[
1.07556142,
0.06859953,
0.83301431
],
[
-0.41301344,
0.24127272,
-0.61340375
],
[
-0.47662461,
-0.30954146,
-0.33214239
],
[
-0.05539841,
-0.1746289,
-0.67182252
],
[
-0.74712682,
0.80894827,
-1.29506972
],
[
-0.26400791,
-0.26609632,
0.61304746
],
[
-0.03411258,
0.22592944,
-0.0538141
],
[
0.42031412,
-0.70777895,
-0.49900285
],
[
-0.09821396,
-0.09714093,
0.2366344
],
[
0.5176155,
0.20419997,
-1.10223105
],
[
-0.06034647,
-2.13733821,
1.07268481
],
[
0.31820615,
0.54604138,
0.20552192
],
[
-0.11759935,
0.30140165,
-0.3165855
],
[
-0.07673323,
0.54829932,
0.24785922
],
[
0.10653582,
0.25953393,
0.14953509
],
[
-0.76802656,
0.57205356,
0.31508543
],
[
0.65434882,
-0.28699992,
0.49637651
],
[
-0.7558628,
0.05181473,
-0.42386424
]
] |
[
[
0.011110379753957273,
-0.006834111163432601,
-0.0013021581346994524
],
[
-0.006834111163432601,
0.011647903213493203,
0.010916055335564162
],
[
-0.0013021581346994524,
0.010916055335564162,
0.01594249779855482
]
] | true
| null | null | null | null | null | 2.392177
| 0.973513
| null |
CO_9472909115260642531555760
|
947290911526064253155576054861030929003971411244269415392903616882229131153869637763316326091319416705237647883807720246900052577359002334780232423562976
|
8529138509758685289201549006572368059434768185812386306028696666943095043527207177373513825205043417743395360265478441897673456861552334136749082876765760
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.39628368,
1.64599674,
9.17778561
],
[
1.19800102,
10.42983776,
6.34722028
],
[
1.78029112,
5.68037128,
4.07065415
],
[
2.16444221,
7.10752018,
1.08484429
],
[
10.78224639,
5.33762846,
10.29718412
],
[
9.24067232,
8.61383997,
4.88475151
],
[
7.42248736,
0.07124588,
7.75816633
],
[
5.79737156,
2.68305071,
6.15971712
],
[
9.67027938,
2.49059393,
0.2881805
],
[
9.8393053,
0.67059625,
5.31542457
],
[
1.39543114,
9.91036062,
9.69491549
],
[
5.99625322,
6.43228663,
4.58271723
],
[
4.56191958,
10.14914903,
5.88567046
],
[
6.23362397,
2.92123663,
10.00096961
],
[
5.18567334,
6.37471144,
9.52756862
],
[
10.78450868,
5.87324443,
7.08056434
],
[
7.30788454,
5.05487968,
1.24119266
],
[
4.02301769,
1.03779776,
2.99171505
],
[
8.40388821,
7.7813296,
8.13868562
],
[
10.01605581,
6.11299745,
2.24370228
],
[
2.52258779,
2.07314993,
5.86510687
],
[
4.17525661,
9.57167241,
0.19142999
],
[
0.53423536,
2.80171247,
3.39668702
],
[
9.12841187,
10.65934388,
10.80829643
],
[
2.73713153,
7.51949155,
6.86239854
],
[
3.24099191,
1.19643675,
11.13271892
],
[
2.75815929,
4.18062059,
8.63120297
],
[
3.7089793,
4.25659463,
0.76033683
],
[
7.1881569,
8.17231286,
0.23181689
],
[
7.51948928,
10.91612725,
2.28874053
],
[
3.50832445,
8.46690351,
3.6672844
],
[
8.43871559,
3.89081497,
4.79999571
],
[
0.93492646,
5.25048948,
8.84172211
],
[
7.68296508,
7.24801579,
5.06403294
],
[
5.83233773,
0.12837934,
6.53322545
],
[
10.64296996,
10.06945969,
5.50792679
],
[
3.76262575,
8.23690694,
1.73088555
],
[
0.16011046,
4.86787649,
3.17522919
],
[
10.07369694,
2.45246716,
4.22721699
],
[
3.36842625,
6.22209627,
8.31936103
],
[
9.85040474,
7.60195323,
6.61950259
],
[
7.91812033,
9.56308608,
7.21464845
],
[
1.03674899,
6.36097085,
5.93808492
],
[
8.36730758,
8.65815642,
9.93306912
],
[
9.16318974,
0.83188385,
7.09811642
],
[
1.45528515,
8.72056945,
7.91611342
],
[
3.50352004,
6.04489744,
11.09499548
],
[
3.07610525,
0.1331518,
6.42831313
],
[
9.47463004,
4.83799978,
0.59565365
],
[
1.73834051,
3.81343074,
4.88214073
],
[
2.77165981,
3.20412227,
10.45290042
],
[
5.06162303,
1.52965255,
10.55216315
],
[
8.766315,
0.75035708,
1.10267837
],
[
5.62094507,
4.03008291,
0.68499044
],
[
8.54521394,
9.5833909,
1.07786098
],
[
11.00243112,
9.77540685,
10.61984736
],
[
2.73676763,
5.28823105,
2.25090719
],
[
2.20838376,
8.57936687,
11.01943247
],
[
6.47374984,
4.54092025,
5.53722388
],
[
10.1002482,
7.5519174,
3.55069539
],
[
8.54272132,
10.41977213,
4.06405741
],
[
1.39682546,
0.82009749,
10.52974197
],
[
3.28171043,
10.65262341,
10.04837188
],
[
9.78728396,
6.28562378,
8.8676942
],
[
9.69704307,
4.56538438,
6.21954383
],
[
8.25138543,
6.83320829,
1.60801543
],
[
6.13573268,
9.64170897,
1.16822662
],
[
6.1839363,
5.99221219,
2.76339604
],
[
5.23046121,
8.47318949,
4.60279841
],
[
2.39740611,
9.00042885,
5.42790878
],
[
10.06139804,
1.05654081,
10.11370249
],
[
6.59950129,
6.2090589,
11.09751472
],
[
4.34209626,
8.687744,
7.1524687
],
[
0.71732408,
11.1683575,
8.11236164
],
[
5.00441355,
4.36784312,
9.34584885
],
[
2.03949641,
1.48461906,
3.72088326
],
[
1.57443408,
2.67511074,
7.79971474
],
[
0.14730716,
6.48505606,
0.61397648
],
[
3.37720178,
11.1713741,
1.26236998
],
[
6.02516827,
0.71886659,
2.86518027
],
[
4.40246657,
2.07963372,
4.81460924
],
[
6.76712211,
6.7540733,
8.37860428
],
[
7.5708467,
11.12169232,
9.72453196
],
[
3.64726055,
6.54980104,
4.74886034
],
[
0.52461566,
0.98708681,
5.72070018
],
[
1.62985099,
7.56889632,
3.07674072
],
[
8.60105129,
4.6434059,
2.98629261
],
[
10.92703749,
3.35669846,
10.25662999
],
[
3.46418996,
2.47334027,
1.51062287
],
[
7.80796265,
3.10146169,
11.14540326
],
[
11.15629368,
2.37200638,
1.63369862
],
[
3.87426386,
10.47689777,
3.85388947
],
[
7.56871686,
2.15600407,
5.18160388
],
[
5.39627248,
8.28071016,
10.40791587
],
[
6.53033653,
2.28521511,
8.03576639
],
[
3.9471404,
3.24489993,
7.10159312
]
] |
[
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_4681"
] | 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_4524797799829904648353099
|
4524797799829904648353099035634033284436779412270403401641193618435170819372831643986462532753350660499937973878311524269426135584454572554296755316588873
| 2025-04-16T19:00:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.806109
|
[
[
0.11236307,
0.2121711,
0.08184794
],
[
-0.30217443,
-0.08485465,
0.11948191
],
[
0.30749413,
0.69067957,
0.18411572
],
[
-0.29472089,
-0.01365533,
0.80185146
],
[
0.69510337,
0.64545535,
0.40076031
],
[
1.04981701,
-0.63992383,
-0.87244591
],
[
0.47188178,
0.57332986,
-1.53170942
],
[
-0.24742862,
0.44652809,
-0.42742061
],
[
-0.47346908,
0.00776597,
0.24557654
],
[
0.82049603,
-0.64924697,
-0.20831531
],
[
-0.08873274,
0.99704254,
-0.59103138
],
[
1.47844367,
0.55974657,
-0.60512877
],
[
-1.06188214,
0.47636166,
-0.14969252
],
[
0.00088656,
0.73117473,
-0.15541318
],
[
0.41003643,
1.03897781,
1.44773038
],
[
-0.86714828,
-1.63838921,
0.15737378
],
[
-0.58509037,
1.01298409,
-0.52227421
],
[
-0.15261229,
-0.99372573,
-0.54316699
],
[
-0.43108162,
-0.82221525,
0.2521379
],
[
0.20273296,
0.937265,
-0.10688459
],
[
-0.89425121,
-0.76245681,
0.5523766
],
[
-0.37048072,
-0.31363756,
0.36284274
],
[
-0.8900717,
-2.63247958,
0.01198395
],
[
-1.57317564,
-0.33557901,
-0.13005029
],
[
0.90343848,
-0.10758122,
0.34153364
],
[
-0.57770326,
-0.58821538,
0.12325534
],
[
-0.29215846,
-0.25783258,
-0.22739029
],
[
0.88090932,
-0.65963767,
-0.4053193
],
[
0.29542243,
-0.99018516,
-0.05558648
],
[
1.47288422,
-1.23247013,
0.27774482
],
[
0.9671294,
-0.4989141,
-0.2039634
],
[
-0.95768693,
0.77028648,
-0.39597532
],
[
0.33952321,
0.14759936,
0.35386864
],
[
-0.42727342,
-0.17487298,
-0.06838721
],
[
-0.50983405,
-0.54438459,
-0.39910678
],
[
0.43301269,
-0.31264446,
0.25030416
],
[
0.05755204,
0.13495725,
-0.87183469
],
[
0.1306393,
1.35329577,
-0.15401621
],
[
0.95074175,
0.0743239,
0.03040091
],
[
-0.32302731,
-0.55396017,
-0.25449535
],
[
-0.02942939,
0.46431068,
-0.28358911
],
[
-0.22319715,
0.01653819,
-0.329312
],
[
0.71418505,
0.44020286,
-0.88508573
],
[
0.54430443,
0.49144327,
-0.01743497
],
[
-0.52925307,
-0.34720431,
-0.43627197
],
[
-0.27664048,
0.2531392,
-0.09652631
],
[
-0.70095488,
-0.20652825,
0.00716222
],
[
-0.01572805,
-0.91028468,
0.03625295
],
[
0.50327428,
0.96215135,
-0.28200971
],
[
-0.13616623,
1.47246749,
-1.47209506
],
[
-0.22022299,
-0.28636022,
0.15696955
],
[
-0.43819589,
0.2555304,
-0.07506116
],
[
-0.34235986,
-0.6315369,
0.14128808
],
[
-0.35840115,
0.45447673,
0.00221301
],
[
-0.23464991,
0.7518013,
0.45318344
],
[
1.1727584,
-0.06057323,
0.08774377
],
[
-0.4276622,
0.01515283,
0.51373
],
[
0.4440705,
-0.86399512,
0.01507981
],
[
0.76823902,
-0.44194669,
0.28032234
],
[
-0.51760012,
0.24722863,
0.43756231
],
[
-0.29852094,
-0.37445284,
-0.4971499
],
[
-0.27467988,
0.21919127,
-0.27439743
],
[
0.7468699,
-0.50253225,
0.18022808
],
[
-1.06254649,
0.39634153,
-0.15527418
],
[
0.79586782,
0.83121679,
0.8013238
],
[
1.0784689,
0.03931779,
0.69331557
],
[
-0.55457664,
1.56539381,
0.22114678
],
[
-0.25356674,
0.57503861,
0.36189269
],
[
-0.45229993,
-0.67895925,
0.48361283
],
[
-1.1631964,
0.00063055,
-0.01661623
],
[
0.37996963,
-0.47067621,
1.50129168
],
[
-0.653314,
-0.40841383,
-0.30744035
],
[
0.49741054,
0.04319952,
-0.01060069
],
[
0.24981577,
0.35174564,
-0.37833295
],
[
-0.64580925,
-0.23507534,
0.1076081
],
[
0.52558697,
0.50968038,
-0.29492195
],
[
-0.54522353,
-0.64155217,
0.50107449
],
[
-0.07968261,
-0.37136331,
0.6365583
],
[
0.17611097,
0.3890893,
0.08942868
],
[
-0.82426126,
0.24381495,
0.12337268
],
[
0.69285366,
-0.05980716,
0.11585302
],
[
0.60484906,
-0.08413408,
-0.30053569
],
[
0.55971097,
0.25816236,
0.01324504
],
[
-1.20445127,
0.01163586,
0.40172063
],
[
0.73807412,
0.61862817,
0.39905057
],
[
-0.08954394,
-0.55016858,
0.39044925
],
[
0.28538196,
0.06094704,
-0.30603088
],
[
-0.07425728,
0.30669349,
-0.9957604
],
[
0.97974724,
0.22226027,
0.11043002
],
[
-0.01903745,
-1.57242404,
-0.71441767
],
[
-0.15181813,
-0.35488683,
0.56619343
],
[
-0.02084596,
1.11700032,
0.12306769
],
[
-0.97452686,
-0.00200811,
0.32111059
],
[
-0.26178019,
0.10138106,
0.41598198
],
[
0.0741098,
0.25650888,
-0.03994907
],
[
0.93319424,
0.20738174,
0.37585321
]
] |
[
[
0.04043563667010164,
0.004992310476984836,
0.004763515314678096
],
[
0.004992310476984836,
0.03713723368419283,
0.004806175180708267
],
[
0.004763515314678096,
0.004806175180708267,
0.034120520434696884
]
] | true
| null | null | null | null | null | 2.778906
| 0.955363
| null |
CO_4880565343872995840107767
|
4880565343872995840107767188225363485380371568591906953256995773565023955486672219834629052273817611995634108640421366839877674438395463857340786377410821
|
10595357902184204203582532467285323264319337716239586389415312592423217325480448245515011639865171920471681445048626288915412612742761180543948360091027450
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00774567,
1.46669492,
8.27489776
],
[
1.04880522,
10.33303196,
6.27168616
],
[
1.96389012,
5.5865123,
3.93581935
],
[
2.24789466,
7.26942218,
0.70860882
],
[
11.19621347,
4.98763109,
10.13181539
],
[
9.09090041,
8.53122749,
4.77460086
],
[
7.84717808,
0.47744927,
8.37560251
],
[
5.72987825,
2.59409618,
6.72481666
],
[
9.80630809,
2.32969221,
0.09105889
],
[
9.74687644,
0.77881612,
5.14056507
],
[
1.32536794,
9.94751135,
9.63035359
],
[
5.75668227,
6.37334895,
4.46856294
],
[
4.74041915,
10.62801325,
6.07540702
],
[
5.88394882,
2.3744726,
10.61510628
],
[
5.22609639,
6.36507588,
9.57907298
],
[
10.85294846,
6.08510568,
6.91558115
],
[
7.22454572,
4.66946795,
1.39795479
],
[
4.14530785,
1.0384491,
3.19964052
],
[
8.49239115,
7.91674243,
8.46843753
],
[
10.13815201,
5.76622436,
2.06276878
],
[
2.54144571,
2.10049335,
5.91946991
],
[
4.67102644,
10.12598701,
0.0875695
],
[
0.94895811,
2.71040796,
3.00248752
],
[
9.32384153,
10.33489839,
11.18104286
],
[
2.83999423,
7.6306451,
6.64781333
],
[
2.34439683,
1.28835872,
0.11632798
],
[
2.78451795,
4.37330521,
8.53562019
],
[
3.52092801,
4.29789277,
0.59067918
],
[
7.15026363,
8.03408939,
0.56906115
],
[
7.4657249,
11.09489012,
2.33726307
],
[
3.47734527,
8.60705652,
3.41450489
],
[
8.24740592,
4.03963599,
4.77515521
],
[
0.85830199,
5.13836805,
8.20022548
],
[
7.39269824,
7.50410364,
4.97732924
],
[
6.25288375,
0.47485605,
6.8672392
],
[
10.57778527,
10.05224806,
5.30706087
],
[
3.38152208,
8.88480477,
1.45473295
],
[
0.33134779,
4.61820773,
3.05370491
],
[
10.58756211,
1.77800595,
3.68541146
],
[
3.56920776,
6.34267135,
8.16189885
],
[
9.61643399,
7.69938794,
6.66505407
],
[
8.18687202,
9.88000875,
8.21722377
],
[
1.18545966,
6.43737077,
5.87380014
],
[
8.38181575,
8.52143072,
10.39846533
],
[
9.41178616,
1.21756341,
7.31828472
],
[
1.73400718,
8.86048578,
7.73907581
],
[
3.79522279,
6.27767904,
11.23384661
],
[
2.9873628,
0.1453791,
6.62556447
],
[
9.99178315,
4.29775761,
0.46675961
],
[
1.96966117,
3.64590282,
4.82316894
],
[
1.97488556,
4.37740945,
10.40852869
],
[
3.81273069,
2.33482427,
10.6756991
],
[
8.89290223,
0.67163494,
1.1438444
],
[
5.40657999,
3.64679117,
0.9393221
],
[
8.67484315,
9.31750605,
1.43275498
],
[
11.0807471,
9.91014615,
10.88174047
],
[
3.05355208,
5.23642747,
2.26036759
],
[
1.79720772,
8.29541818,
10.49970903
],
[
6.39492834,
4.26828559,
5.83672022
],
[
10.0480738,
7.26549094,
3.54870207
],
[
8.37699537,
10.65980737,
4.15896404
],
[
1.03168434,
0.84634262,
9.92342948
],
[
2.99078036,
10.81837123,
10.39660739
],
[
10.13443535,
6.33098186,
8.92092236
],
[
9.68062519,
4.760063,
5.89208377
],
[
8.30054367,
6.47381589,
1.40199163
],
[
6.23053452,
9.6404446,
1.45643216
],
[
6.45796291,
4.91983879,
3.3049785
],
[
5.2896537,
7.75828314,
3.15860987
],
[
2.44113296,
9.10678206,
5.17300305
],
[
9.07197711,
0.80304958,
9.8884632
],
[
6.50122752,
6.10863398,
11.27737497
],
[
4.52678528,
8.81973112,
6.72482221
],
[
0.12043154,
10.70045598,
8.08663279
],
[
4.88387449,
4.40366637,
9.51596648
],
[
2.1744002,
1.19928975,
3.97456789
],
[
1.58546566,
2.72162161,
7.68540456
],
[
0.31139815,
6.29536765,
0.43505635
],
[
3.55953629,
0.19467534,
1.44852243
],
[
6.13074836,
1.10801878,
2.68239847
],
[
4.52516595,
1.77170694,
5.14813797
],
[
6.78537323,
6.99496811,
8.4573791
],
[
5.83141165,
0.37460209,
10.7786803
],
[
3.77333886,
6.50699992,
4.91641466
],
[
0.39065086,
0.96404862,
6.09455146
],
[
1.86101168,
7.42516069,
2.87793599
],
[
8.8593058,
4.33927928,
2.85956014
],
[
10.6869072,
2.98215653,
9.70851549
],
[
2.59633705,
2.68453035,
1.71373952
],
[
7.72666735,
3.16635067,
0.15177735
],
[
0.31777476,
2.0556622,
0.9757244
],
[
4.46801233,
10.43094941,
4.03914044
],
[
8.30361806,
2.16173116,
5.03007057
],
[
5.47716876,
8.48836837,
10.52224146
],
[
6.55132702,
2.21822982,
8.65595237
],
[
3.88498796,
3.23060475,
7.12363601
]
] |
[
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_169"
] | 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_4524891108449180855464111
|
4524891108449180855464111879576989849688398237094599977079752321336406753752780414945765838214261048396762087895998716298135363083672680708622387278874188
| 2025-04-16T15:42:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.531215
|
[
[
0.19929849,
-0.83228616,
-1.2514994
],
[
0.3645572,
0.94077099,
0.48414426
],
[
0.02385414,
0.81602764,
0.10639779
],
[
1.88645447,
0.40041994,
-0.5930055
],
[
1.23900326,
0.23324723,
-1.57160943
],
[
-0.30842565,
-0.94869391,
1.23279098
],
[
0.20278232,
0.58732459,
1.31780544
],
[
-0.53811782,
-0.17007395,
-0.19509988
],
[
-0.6042389,
-1.42978743,
0.10042722
],
[
1.0957033,
0.05958358,
0.18485387
],
[
-0.85716286,
-0.83575722,
0.97156929
],
[
0.11492595,
-0.65373625,
0.52757892
],
[
0.0082625,
1.42292196,
-0.46419513
],
[
0.41602748,
1.28852248,
-0.20228427
],
[
0.77803419,
-0.34805852,
0.00013771
],
[
-0.72584141,
-1.51479191,
0.21265045
],
[
-1.41983359,
0.34643576,
-1.29031612
],
[
0.12517316,
0.28921387,
0.03331945
],
[
-0.27444151,
-0.09175108,
-0.06955651
],
[
0.16565875,
0.18217957,
-0.14647548
],
[
0.28851586,
-1.17144108,
1.0311137
],
[
0.77534843,
-0.64578345,
0.10698564
],
[
0.5192195,
-0.53736969,
-1.14313591
],
[
-0.94979786,
1.75055908,
0.01043695
],
[
-0.3580805,
-0.17302044,
-0.37043584
],
[
-0.86723443,
0.96997693,
-0.43817155
],
[
-0.4999828,
-0.00242412,
-1.0738479
],
[
0.45120377,
-0.01239445,
0.77878321
],
[
-0.70848941,
0.56523392,
-0.71884205
],
[
-0.39202663,
1.39796617,
-1.44284376
],
[
0.43489468,
-0.12288042,
0.56810364
],
[
-0.31179699,
2.87240348,
1.19572952
],
[
-0.95402692,
0.66679503,
-0.03590944
],
[
-0.65660935,
0.21580521,
-0.85193078
],
[
-0.54318478,
-0.30670678,
-0.49602092
],
[
-0.50079196,
0.45803191,
0.03494945
],
[
-0.26665705,
-0.30420525,
-1.02022981
],
[
-0.0660297,
-0.98385045,
0.09650931
],
[
-1.14766971,
-0.10335371,
0.69880465
],
[
0.27399022,
0.56862936,
0.0877544
],
[
0.37195902,
1.05279087,
0.46978534
],
[
-0.01684952,
-1.53385585,
0.10923715
],
[
0.47171301,
0.52246315,
-0.44986523
],
[
-0.39658299,
-0.29960735,
0.20813343
],
[
0.70574237,
-0.13471627,
-1.05064946
],
[
0.07715214,
0.01531204,
-0.23558137
],
[
-0.19710768,
-0.03519789,
-0.63450174
],
[
0.31831147,
-1.18760278,
0.04154383
],
[
-0.25777034,
0.73815472,
0.21742751
],
[
0.08441809,
0.49812716,
-0.6362021
],
[
0.12741035,
-0.42744855,
1.30223602
],
[
0.61195552,
0.39087791,
-0.09238898
],
[
0.58611045,
0.20058526,
-0.42445848
],
[
-0.79132857,
-0.1444216,
-0.07303549
],
[
0.21344487,
-1.23935642,
0.08681289
],
[
0.28865133,
-0.10063442,
-0.83589491
],
[
-0.2522466,
-0.27361176,
0.7796845
],
[
0.08738945,
0.8871093,
0.45881868
],
[
-0.21749316,
-0.30055241,
0.10838774
],
[
-0.43191654,
-0.19064291,
-0.27593387
],
[
0.95970715,
-0.45344202,
0.91611879
],
[
0.32666567,
0.02900523,
0.20300849
],
[
0.63780854,
-0.05973288,
-0.70474895
],
[
0.6025317,
0.11292885,
0.3248833
],
[
0.59910155,
0.08222005,
-0.29394743
],
[
0.1960362,
0.33353141,
-0.01034721
],
[
-0.24353627,
-1.34552752,
0.15051447
],
[
0.40418648,
-0.79565008,
0.02716097
],
[
-0.24384913,
1.05209181,
0.03520073
],
[
-0.83891992,
0.51983621,
-0.11467059
],
[
0.50661354,
-0.38752202,
0.56413229
],
[
0.264768,
0.59742104,
-0.16447101
],
[
0.73339905,
-1.31239387,
0.78329387
],
[
0.12449833,
-0.04561702,
0.34166691
],
[
-0.4949618,
0.27748784,
0.11454023
],
[
-1.31359436,
0.78907432,
-0.90368209
],
[
-0.11284904,
-0.35983456,
0.31362187
],
[
-1.38180813,
-0.40524293,
0.47558245
],
[
0.70445585,
-0.16001704,
-0.08559357
],
[
-0.45312464,
0.00279934,
0.14714095
],
[
1.06374024,
0.29778388,
0.35399307
],
[
0.43388102,
-0.07985185,
-0.04927378
],
[
-0.51574835,
-0.5922052,
-0.18097328
],
[
0.32444829,
0.19237104,
-0.25749466
],
[
-0.41117199,
0.04391596,
-0.27412048
],
[
-0.74852535,
-0.68893296,
-0.00433463
],
[
0.82339588,
-0.32243538,
0.02004129
],
[
-0.25122494,
0.40651429,
0.14807869
],
[
0.07431277,
0.05835235,
0.65375315
],
[
0.08863818,
0.69916463,
0.51864392
],
[
-0.82889121,
0.402464,
0.78531118
],
[
0.35909319,
0.33013959,
0.7653351
],
[
0.62372528,
-2.96181452,
0.04572187
],
[
0.22434033,
0.25190275,
0.59355341
],
[
-0.305081,
0.26777349,
0.09087822
],
[
0.25968169,
-0.03424403,
-0.77971693
]
] |
[
[
0.043640055111457035,
0.003330461754794319,
0.0032910764653194973
],
[
0.003330461754794319,
0.03649411413880494,
0.006752240439383149
],
[
0.0032910764653194973,
0.006752240439383149,
0.034535753874857696
]
] | true
| null | null | null | null | null | 3.12693
| 1.035616
| null |
CO_4465992890277879441934133
|
4465992890277879441934133111175874307786209906911497969354745575712984418048596174799877677429540639094782272368627829415057045207558097754727326500610030
|
5910545871230832709398388749885931195869046048188053568947770349414332474907039214045971670513038493693366516139677462332949642659610892751106058260541919
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30733756,
1.50577031,
8.35598336
],
[
1.10885388,
10.23510294,
6.28009711
],
[
2.05218596,
5.621443,
3.96233843
],
[
2.03615917,
7.21018313,
0.8158437
],
[
11.07417324,
5.08037774,
10.19391912
],
[
9.28474767,
8.63619329,
4.59452557
],
[
7.85045969,
0.42141183,
8.121889
],
[
5.72169877,
2.62719648,
6.71746061
],
[
9.7674432,
2.31186845,
0.0238265
],
[
9.83593555,
0.7773281,
5.10249155
],
[
1.3458009,
9.83798302,
9.57431842
],
[
5.87542684,
6.59079906,
4.46961557
],
[
4.58886986,
10.74905795,
5.97031059
],
[
5.82098155,
2.33859678,
10.5594212
],
[
5.03290726,
6.5336161,
9.85191724
],
[
10.82546523,
6.08381751,
6.91407115
],
[
7.2844054,
4.65706073,
1.38710777
],
[
4.16468614,
1.14202873,
3.08844177
],
[
8.35606583,
7.88096156,
8.34165408
],
[
10.22770225,
5.84501527,
2.12647994
],
[
2.44516209,
2.15911471,
5.97192097
],
[
4.58079993,
10.1602699,
0.21382149
],
[
1.08904869,
2.67888099,
3.05893486
],
[
9.50026757,
10.20263664,
11.23054359
],
[
2.98193538,
7.53577132,
6.67338696
],
[
2.23742242,
1.091802,
0.21358459
],
[
2.73161121,
4.30873391,
8.7046751
],
[
3.51431291,
4.20235486,
0.45980972
],
[
7.24738689,
8.00451734,
0.59515322
],
[
7.57726252,
11.01975049,
2.41565847
],
[
3.47662992,
8.70860884,
3.34678307
],
[
8.24897484,
4.06077648,
4.67437115
],
[
0.81511634,
5.18385586,
8.32415004
],
[
7.53151334,
7.62721836,
4.9311228
],
[
6.20047642,
0.48605621,
6.78039015
],
[
10.74923809,
10.01165462,
5.18413706
],
[
3.2908374,
8.9260304,
1.42003382
],
[
0.32621573,
4.81899548,
3.12676341
],
[
10.93031751,
1.61075877,
3.66664598
],
[
3.51917205,
6.18728441,
8.19436946
],
[
9.57726671,
7.63010264,
6.48668037
],
[
8.10825751,
9.86908072,
7.85783194
],
[
1.20945644,
6.39338843,
5.88513536
],
[
8.47964677,
8.60153518,
10.34483134
],
[
9.35776504,
1.22279279,
7.20922782
],
[
1.84469712,
8.8517465,
7.73559968
],
[
3.68956068,
6.30269877,
0.09238218
],
[
2.87214818,
0.1793468,
6.66803408
],
[
10.07749869,
4.23108785,
0.46316248
],
[
1.9642555,
3.69275958,
4.77460528
],
[
1.78094121,
4.47645216,
10.47312865
],
[
3.52017856,
2.29988405,
10.64350222
],
[
8.94025397,
0.56023237,
1.19262175
],
[
5.50588464,
3.64843803,
0.93767739
],
[
8.63960768,
9.37177471,
1.53026968
],
[
0.02691301,
9.89743315,
11.25138759
],
[
2.72676681,
5.21087106,
2.05523089
],
[
1.71188918,
7.97085056,
10.31959805
],
[
6.53811382,
4.22573633,
5.80255596
],
[
10.23871809,
7.39165512,
3.4496955
],
[
8.42662424,
10.67120739,
4.16894412
],
[
0.93989639,
0.77185468,
9.90256679
],
[
2.89251044,
10.6608012,
10.51413223
],
[
9.77356954,
6.30414454,
8.83667038
],
[
9.59434171,
4.82533935,
5.94839787
],
[
8.39524286,
6.50083098,
1.37987351
],
[
6.2488612,
9.85875904,
1.40147092
],
[
6.48061532,
5.24659121,
3.2102809
],
[
5.14316895,
7.62091936,
3.05681238
],
[
2.37283593,
8.97411155,
5.16196966
],
[
9.04233357,
0.53934861,
9.86273402
],
[
6.44007219,
6.06342907,
0.02114502
],
[
4.52931268,
8.89971276,
6.42029317
],
[
0.1121706,
10.62839245,
8.0455387
],
[
4.63606367,
4.41020918,
9.83983189
],
[
2.32904121,
1.21795134,
4.0858251
],
[
1.50377348,
2.76645728,
7.76530474
],
[
0.21295126,
6.34825206,
0.52877032
],
[
3.45632827,
0.10599441,
1.51952892
],
[
6.17182138,
1.06336437,
2.7502592
],
[
4.45111645,
1.77762833,
5.20296609
],
[
6.60229108,
7.07736329,
8.54402887
],
[
5.73769791,
0.46159163,
10.89307365
],
[
3.79260532,
6.35058244,
5.07334198
],
[
0.47601336,
1.02268539,
6.17967899
],
[
1.94099094,
7.46948903,
2.9632159
],
[
8.81502142,
4.37385605,
2.75138014
],
[
10.56714705,
3.00034409,
9.60173277
],
[
2.89537364,
2.55524363,
1.83124305
],
[
7.75646316,
2.87735354,
11.30439924
],
[
0.50574935,
1.95000394,
0.97451599
],
[
4.32017403,
10.53768183,
3.93309731
],
[
8.3987779,
2.25875936,
4.91366691
],
[
5.35944033,
8.44916948,
10.62983221
],
[
6.58174618,
2.19365829,
8.60863439
],
[
3.94444159,
3.15602628,
7.40080306
]
] |
[
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_302"
] | 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_4528204874006586659483747
|
4528204874006586659483747852997874884502242109026077248420946895447402801707702135326401689724771916090675437009885351591906428556867234521080880474217732
| 2025-04-16T19:02:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.662058
|
[
[
0.53556026,
-0.14047919,
-0.36448191
],
[
0.67390427,
1.29382268,
-1.34537155
],
[
-0.34819364,
0.08722322,
0.49662119
],
[
-0.93948366,
0.67955461,
-0.36546378
],
[
1.10221555,
0.7767996,
-0.66730744
],
[
-0.65688635,
1.07810568,
0.90917697
],
[
0.57117604,
0.25932536,
0.04013758
],
[
1.0310641,
0.19073114,
-0.93010594
],
[
-0.79066816,
-0.60885334,
-0.87180577
],
[
0.42154245,
0.65719778,
-0.92954132
],
[
1.33052039,
-0.83901086,
0.28634507
],
[
0.76551384,
-0.13617807,
1.62985582
],
[
-0.95857488,
-0.32446062,
-0.39483281
],
[
0.53878283,
0.56237671,
-0.46286245
],
[
0.73229889,
0.45649385,
0.89037664
],
[
0.19213836,
0.61371561,
-0.81565428
],
[
-0.10612367,
-0.3494669,
-0.66976945
],
[
0.60522822,
1.61826546,
-0.51515515
],
[
-1.29629695,
-0.19883504,
-1.17861698
],
[
0.2759264,
0.58260968,
0.85654332
],
[
-0.52913055,
-0.58456603,
0.23176704
],
[
0.4886395,
0.07806738,
0.35797788
],
[
1.02447751,
0.85580272,
0.23666018
],
[
-0.67999553,
0.04593344,
1.05629132
],
[
0.48032706,
-0.65324498,
-0.32874788
],
[
0.33758389,
0.55821425,
0.89512597
],
[
-0.32782656,
-0.22395051,
1.19653859
],
[
0.2527642,
-1.62139327,
-0.81060792
],
[
-0.21175676,
0.51496853,
1.03998479
],
[
-0.77588702,
-0.06021871,
0.33106877
],
[
-0.62360265,
1.58115599,
0.49385523
],
[
0.16960315,
-0.38872892,
-1.3146884
],
[
-0.62088017,
-0.09422585,
0.15564973
],
[
0.31717726,
0.04073277,
0.2162938
],
[
0.3370077,
0.13466242,
0.66754721
],
[
-0.21256926,
0.25110999,
0.06931189
],
[
0.06552552,
-0.61396649,
0.46169116
],
[
0.36225745,
-0.67221902,
0.05288204
],
[
-0.61380169,
-0.3800355,
0.37598911
],
[
0.02948982,
0.29882536,
-0.35618008
],
[
-0.20524939,
-1.03080738,
0.46983646
],
[
0.11085022,
0.21392179,
0.31973806
],
[
-0.68623895,
-0.71670446,
0.59621321
],
[
-0.07199476,
-0.76806456,
-1.34851723
],
[
-0.11293099,
-0.67138244,
1.05744131
],
[
-0.37306019,
0.06764922,
0.1112412
],
[
-0.28504648,
0.40754806,
0.01925667
],
[
-0.12079886,
0.57122726,
0.55551042
],
[
-0.58249671,
-0.91847984,
-0.00876132
],
[
0.50919195,
-0.34266008,
0.81639214
],
[
-0.54510342,
0.01548432,
-0.02142309
],
[
0.328643,
-0.65496996,
-0.15694232
],
[
1.0719611,
0.86877722,
0.29217961
],
[
-0.30133492,
-0.34377653,
-0.33507871
],
[
-0.2679284,
-0.28223824,
-0.03890727
],
[
0.37934381,
0.10139156,
0.08466354
],
[
-0.47542547,
1.21812353,
1.27189293
],
[
-0.21533577,
0.15986712,
0.69013761
],
[
-0.8192136,
0.32141624,
0.6470764
],
[
1.06607606,
-0.92899842,
-1.10776427
],
[
0.1242264,
0.68044105,
0.10736808
],
[
0.00991722,
-0.01292408,
0.19629708
],
[
-1.21434158,
0.45054993,
0.0160062
],
[
1.16912697,
-0.71475366,
0.34796759
],
[
0.78212356,
0.38351986,
0.6626755
],
[
-0.08519924,
-0.27193182,
-0.22347644
],
[
0.72589371,
-0.59800698,
0.22841774
],
[
0.11362128,
-0.66230425,
-0.49081556
],
[
-0.19914677,
0.30022718,
-1.00511284
],
[
0.50031053,
-0.22651629,
-0.26876768
],
[
-0.15057788,
0.37670458,
-1.65377713
],
[
0.71542634,
0.39504885,
0.37953079
],
[
-0.39102739,
0.09009613,
-0.32531667
],
[
-0.41592003,
-0.46563305,
0.94278474
],
[
-0.27825671,
-0.25991715,
0.07678081
],
[
0.07890209,
-0.70661279,
0.34772077
],
[
0.27460403,
0.9162187,
-0.09006689
],
[
-0.07848792,
0.11774521,
-0.51202198
],
[
-0.08549919,
-0.33782753,
-0.38090209
],
[
0.61443189,
-0.44465741,
-0.51137434
],
[
-0.97862808,
-0.44186072,
-0.16056402
],
[
0.70817543,
0.73247213,
0.7157015
],
[
-0.4062304,
-0.02360776,
-0.19623076
],
[
0.77187681,
0.11806122,
-0.43221131
],
[
-0.2639021,
-0.32570079,
-0.09089247
],
[
-0.33463844,
-0.48193413,
-0.60146847
],
[
-0.29805238,
0.3410385,
-0.52848214
],
[
-0.51485697,
0.01105694,
0.80168586
],
[
-0.54527358,
-0.34158422,
-0.68006772
],
[
0.3192226,
0.59735969,
0.50115946
],
[
-0.61213461,
-0.0101355,
-0.30079737
],
[
-0.21446537,
-1.49096996,
0.04881057
],
[
0.68290117,
-0.48000243,
-0.09292763
],
[
-0.74074601,
0.1552182,
-0.91656149
],
[
-0.07087776,
-0.17699928,
0.08107664
],
[
-1.08723615,
0.35464041,
-0.47804076
]
] |
[
[
0.04581085103672985,
0.004372921810893523,
0.0027307354028268194
],
[
0.004372921810893523,
0.03607330241851948,
0.005323409765985272
],
[
0.0027307354028268194,
0.005323409765985272,
0.033194615942806795
]
] | true
| null | null | null | null | null | 1.984477
| 0.981268
| null |
CO_5046718345942811015367257
|
5046718345942811015367257091501217486904536062127060679093107338534383831367104275999178384564728107276929650642257725882374384690163960013275728479926004
|
12142992696334319293410473238160507090975812271803140236975315303866145605906163141809770292742644374815849194845247392375443155416875340335270664257831612
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29842267,
1.53526204,
8.27558931
],
[
1.01771047,
10.25525957,
6.32772643
],
[
1.96507485,
5.64846432,
3.92653512
],
[
2.30726196,
7.26659206,
0.70377994
],
[
11.25915252,
5.0254864,
10.17733662
],
[
9.09398885,
8.45866682,
4.77883143
],
[
7.83196227,
0.49594034,
8.30988239
],
[
5.79294204,
2.57890472,
6.68837188
],
[
9.75495464,
2.37805569,
0.12108107
],
[
9.73244758,
0.66094778,
5.19465994
],
[
1.28708007,
10.01445053,
9.60998566
],
[
5.75223701,
6.40431963,
4.47367155
],
[
4.73937819,
10.668496,
6.09046524
],
[
5.85149724,
2.3881911,
10.59563724
],
[
5.194519,
6.37937899,
9.58139588
],
[
10.79936512,
6.04707033,
6.94904208
],
[
7.25321311,
4.71316988,
1.38828921
],
[
4.11283452,
0.9312183,
3.16809939
],
[
8.48483004,
7.83957901,
8.56534927
],
[
10.18240421,
5.79217594,
2.02866298
],
[
2.53111973,
2.13168462,
5.88378386
],
[
4.66509803,
10.13418666,
0.0874238
],
[
0.86262194,
2.62325652,
2.96639882
],
[
9.31440685,
10.33469887,
11.11763
],
[
2.85513923,
7.69206962,
6.664808
],
[
2.34488967,
1.27629263,
0.07998187
],
[
2.83304128,
4.34276368,
8.50211338
],
[
3.57646796,
4.31599524,
0.5886334
],
[
7.1802091,
8.00713877,
0.61305584
],
[
7.50677843,
11.08695683,
2.39509001
],
[
3.53204593,
8.56549349,
3.3748305
],
[
8.20364564,
4.06388418,
4.77645675
],
[
0.89615277,
5.25198657,
8.21074882
],
[
7.29143369,
7.52616205,
4.96939595
],
[
6.27407625,
0.41826494,
6.82559347
],
[
10.62513339,
10.05175863,
5.29034208
],
[
3.37942271,
8.95765594,
1.36405791
],
[
0.29699829,
4.78352311,
3.03206898
],
[
10.66395931,
1.69696,
3.77405534
],
[
3.55155473,
6.24447485,
8.12491047
],
[
9.67708946,
7.86626226,
6.696648
],
[
8.11172118,
9.88235045,
8.25995159
],
[
1.14207325,
6.62176816,
5.76877475
],
[
8.47724773,
8.54400122,
10.52413939
],
[
9.34038313,
1.2262798,
7.17195609
],
[
1.74396246,
8.92816874,
7.76850613
],
[
3.80211308,
6.25806895,
11.21677501
],
[
2.92948205,
0.04528897,
6.4487922
],
[
10.01244463,
4.46808699,
0.3587269
],
[
1.93529716,
3.75380841,
4.69624987
],
[
1.95714666,
4.39209765,
10.40935801
],
[
3.72559103,
2.4424217,
10.66104263
],
[
8.75697265,
0.61429416,
1.09903716
],
[
5.47663593,
3.75448354,
0.98170663
],
[
8.55559894,
9.45021871,
1.48036323
],
[
11.13307218,
9.87834353,
10.93684356
],
[
2.97087298,
5.22087505,
2.1699648
],
[
1.92131741,
8.20861852,
10.35688168
],
[
6.50931806,
4.26023187,
5.81660325
],
[
9.86931365,
7.2219338,
3.61995611
],
[
8.36679152,
10.45520281,
4.16552237
],
[
1.02376,
0.86780011,
9.91025276
],
[
3.14063599,
10.76428396,
10.24811346
],
[
9.85719794,
6.357141,
8.87851506
],
[
9.61813977,
4.82007972,
5.92806269
],
[
8.3210403,
6.54133571,
1.49666487
],
[
6.07583131,
9.91323209,
1.5312013
],
[
6.57425554,
5.10736348,
3.30649326
],
[
5.24875209,
7.67415975,
3.15659061
],
[
2.29062339,
9.06467227,
5.1609458
],
[
9.21247816,
0.76963952,
10.03621765
],
[
6.48836258,
6.01583227,
11.22247276
],
[
4.60539809,
8.82889933,
6.7428899
],
[
0.14074226,
10.81295265,
8.05364409
],
[
4.79738685,
4.43431733,
9.57750531
],
[
2.19737484,
1.3833621,
3.93451634
],
[
1.62388961,
2.60599209,
7.75307381
],
[
0.3712311,
6.3016739,
0.61100575
],
[
3.57126102,
0.2266726,
1.37377153
],
[
6.04472727,
1.13663598,
2.82778199
],
[
4.61139629,
1.82024036,
5.19488053
],
[
6.78363584,
6.83693118,
8.35933668
],
[
5.95976141,
0.42773542,
10.74448069
],
[
3.65809715,
6.51735207,
5.00184322
],
[
0.47278625,
1.06747337,
6.14160218
],
[
1.94912148,
7.48779702,
2.90980568
],
[
8.92040166,
4.22300059,
2.78575162
],
[
10.68271187,
3.09489406,
9.59063683
],
[
2.73877341,
2.67452081,
1.76177523
],
[
7.72539436,
2.97755379,
0.04769594
],
[
0.30790163,
2.00583529,
1.0600711
],
[
4.41708622,
10.53379557,
4.08935992
],
[
8.10213513,
2.16463889,
5.0799692
],
[
5.5853969,
8.41477036,
10.73961239
],
[
6.62805867,
2.25980236,
8.63481879
],
[
4.05083015,
3.13097676,
7.3301743
]
] |
[
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_135"
] | 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_1051654537618950989539123
|
10516545376189509895391232090658910638874228848929567989755202363770586359007438020232813549515990325796319362876351921113073881616107318270693711913826182
| 2025-04-16T21:51:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.847244
|
[
[
-0.38237286,
-0.34314213,
0.75485803
],
[
0.14171952,
0.43767522,
1.17712424
],
[
0.25368476,
0.16991673,
-0.58456202
],
[
-0.17685964,
-1.09451806,
-0.43690239
],
[
-0.45287902,
0.30551732,
-0.48968761
],
[
-0.32901913,
-0.18567793,
-0.16118764
],
[
0.23319797,
0.40938045,
2.0187439
],
[
0.72816217,
1.09706852,
0.01460499
],
[
-0.13051717,
-0.39028265,
-0.57585154
],
[
-0.45826612,
0.32330146,
-0.51706822
],
[
0.49019816,
0.26553748,
-0.32858227
],
[
1.02241351,
-0.51304824,
0.12890426
],
[
0.22503507,
-0.06941409,
-0.47414837
],
[
-0.56628678,
0.06710167,
0.07819847
],
[
-0.67394662,
0.1672398,
0.91989192
],
[
-1.02865023,
-1.50129284,
0.09503018
],
[
-0.81899296,
-0.06918938,
-0.1201334
],
[
0.28845166,
0.41017083,
0.26819112
],
[
-0.53470548,
-0.32759089,
-0.41850013
],
[
-0.33393542,
0.89713498,
1.23937298
],
[
0.42264693,
0.69082285,
0.50761856
],
[
0.86204901,
-0.2427271,
-0.64417452
],
[
-0.11556445,
0.27363492,
1.04434345
],
[
-0.46975286,
-0.0369762,
-0.98294633
],
[
-0.37424636,
0.06558385,
-0.1165734
],
[
0.12086215,
-0.53508538,
0.66733872
],
[
-0.42794674,
1.14048015,
-0.34228051
],
[
1.13022807,
-0.07682158,
-0.11975491
],
[
-0.3612469,
0.20037864,
0.77063355
],
[
-0.83090519,
-0.42871369,
-1.10571204
],
[
0.468421,
-0.53758979,
0.96929645
],
[
-0.05765155,
0.43851733,
-0.06878991
],
[
0.45727066,
-0.39363195,
-0.45467437
],
[
-0.9180369,
0.1509838,
-0.4806806
],
[
-0.65865242,
0.34439842,
-0.12763573
],
[
-0.570583,
0.13059954,
-0.5930957
],
[
0.04006535,
0.20472994,
-0.51246522
],
[
0.11564773,
-1.19112194,
-0.42930426
],
[
0.2054012,
0.04071613,
-0.45585172
],
[
0.17606882,
-0.70864251,
-0.71075985
],
[
-0.06965324,
0.21600033,
-0.17117784
],
[
0.11916729,
0.78429475,
0.22596377
],
[
1.47503528,
-0.16054283,
-0.63535881
],
[
0.15646068,
-0.15151085,
-0.26740705
],
[
-0.70052264,
-0.10052854,
0.35976427
],
[
-0.27059185,
-0.13317369,
0.1996493
],
[
-0.43897559,
-0.39242296,
0.87143137
],
[
-0.83569998,
-0.36353452,
0.04223996
],
[
0.0994667,
-1.09970318,
-0.59835639
],
[
0.13741766,
0.24514261,
-0.60716717
],
[
0.26792501,
-0.0105069,
0.57338452
],
[
0.29686278,
0.00121364,
-0.44043981
],
[
-0.40127904,
0.7648222,
0.53350295
],
[
-0.50724497,
-0.27822898,
-0.07693038
],
[
-0.06473812,
-0.06531816,
0.82300342
],
[
0.98994829,
-0.39785536,
-0.01869815
],
[
-0.63648886,
0.9201334,
0.44559767
],
[
-0.30639437,
0.43970648,
0.23612664
],
[
-0.55642772,
-0.33568251,
0.17062512
],
[
0.62250028,
-0.2993803,
-0.41169923
],
[
0.95015112,
-0.34223137,
1.23617402
],
[
0.29180789,
0.01513543,
0.16933915
],
[
0.04040787,
0.13797151,
0.05345181
],
[
0.03789229,
0.42507847,
0.1139675
],
[
0.56082667,
0.52992842,
0.78523618
],
[
0.60060814,
0.32116321,
0.00924948
],
[
-0.48748799,
0.6576104,
0.08981848
],
[
0.00005772,
-0.35039196,
0.31779152
],
[
0.14159345,
0.69140344,
0.0700848
],
[
-0.44794983,
0.14603574,
-0.69043904
],
[
0.01853867,
0.33875819,
0.11493598
],
[
-0.18288401,
0.52917976,
-0.3852074
],
[
0.82960971,
0.01867034,
0.23300567
],
[
-0.20588896,
0.26459914,
-0.75749903
],
[
0.16353989,
-1.21718986,
0.26828242
],
[
-0.00838943,
-0.00871028,
-0.12552116
],
[
0.33461423,
-0.09922847,
-0.17459824
],
[
0.3301889,
-0.53075389,
-0.47258525
],
[
-0.43520069,
0.05298527,
-0.41441659
],
[
0.5950453,
-0.19952416,
-0.30379105
],
[
-0.60343203,
-0.3112241,
-0.26928721
],
[
0.71677027,
0.33977226,
-0.45376885
],
[
0.18238048,
-0.09669948,
-1.18086335
],
[
-1.15290746,
-0.05377649,
0.36254387
],
[
1.16789031,
-0.22313539,
0.86696783
],
[
0.70838256,
-0.01578503,
0.26839824
],
[
0.38512132,
-0.10563762,
-0.08489663
],
[
-0.58384662,
0.96446221,
0.93999065
],
[
-0.01572619,
-0.30038423,
-0.73784174
],
[
0.60917258,
-0.22084861,
0.33614228
],
[
0.02482329,
-0.14663769,
-0.27237238
],
[
-0.5082159,
0.5115647,
0.01312342
],
[
0.55071246,
-1.05866598,
-0.48599322
],
[
-0.30520468,
0.61406876,
0.21997657
],
[
-0.31340479,
-0.23660823,
-0.36265507
],
[
-0.04703701,
-0.23825523,
-0.01530343
]
] |
[
[
0.03891814869877797,
-0.0051610316756907715,
0.0014066253000712867
],
[
-0.0051610316756907715,
0.03090139144289778,
0.009525509991763326
],
[
0.0014066253000712867,
0.009525509991763326,
0.02745744514611257
]
] | true
| null | null | null | null | null | 2.072993
| 0.849144
| null |
CO_6796410746382118164238792
|
6796410746382118164238792174922304019629935329868649989235283915603307795564380746170173142491761665418412908156723557082290453377891052532516486483858445
|
616120778253626581112258498709618136976603544873301739295253413677323483664403575151323562171870677783615619778273444301622944814315677596367720554843398
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26092854,
1.44410005,
8.42627586
],
[
1.00847269,
10.27828904,
6.4175291
],
[
1.80985264,
5.71229705,
4.20741418
],
[
2.32708166,
7.09067257,
1.03812643
],
[
0.02996338,
5.02097996,
10.20970492
],
[
9.13871248,
8.52195879,
4.87687827
],
[
7.50631449,
0.34254264,
8.04153144
],
[
5.84479377,
2.61079684,
6.21009793
],
[
9.67710442,
2.45008489,
0.03911052
],
[
9.69734296,
0.6829458,
5.38337401
],
[
1.42532835,
9.94148448,
9.79818129
],
[
5.91217934,
6.47517612,
4.45541466
],
[
4.44174159,
10.63133745,
6.04187404
],
[
6.14203044,
2.66206295,
10.08500825
],
[
5.31474582,
6.44227046,
9.53156138
],
[
10.87547104,
6.04328728,
7.09641937
],
[
7.24060184,
4.9187396,
1.25790523
],
[
3.93961803,
1.00285165,
3.00745259
],
[
8.47615251,
7.90743611,
8.36674439
],
[
10.20494639,
6.00545689,
1.92336907
],
[
2.36292552,
2.11400656,
5.90581202
],
[
4.24164631,
9.56158299,
0.23877528
],
[
0.58677649,
2.81565937,
3.1720747
],
[
9.49281477,
10.46376036,
11.18874242
],
[
2.88895511,
7.57519329,
6.90315898
],
[
2.70258082,
1.20969334,
11.22887656
],
[
2.94281138,
4.14106697,
8.60618958
],
[
3.56755353,
4.22192405,
0.60481449
],
[
7.27821629,
8.10866548,
0.31482115
],
[
7.48196082,
11.02271725,
2.30009002
],
[
3.43306043,
8.55429707,
3.73455882
],
[
8.56345361,
3.84746879,
4.75609857
],
[
1.01859667,
5.33383997,
8.42579662
],
[
7.6400919,
7.29094346,
5.18958589
],
[
6.05925527,
0.32562116,
6.6873103
],
[
10.56099204,
10.07246939,
5.52330258
],
[
3.66993484,
8.42795637,
1.78399373
],
[
0.13721888,
4.99741121,
3.23267081
],
[
10.19473711,
2.31866992,
4.24675752
],
[
3.52288791,
6.37810067,
8.35467491
],
[
9.81045811,
7.73218495,
6.77165994
],
[
7.90342024,
9.70746558,
7.68444732
],
[
1.06429294,
6.62292208,
5.94361839
],
[
8.50909,
8.84010357,
10.19346514
],
[
9.37273489,
1.00452253,
7.32047575
],
[
1.7393775,
8.85860541,
7.94470513
],
[
3.73513266,
6.14642268,
11.18668758
],
[
2.82949004,
0.19589043,
6.68694345
],
[
9.96701324,
4.637677,
0.41966584
],
[
1.70402647,
3.7955279,
4.96261249
],
[
1.96276374,
4.06958917,
10.48477147
],
[
4.03969774,
2.33376938,
10.43549222
],
[
8.86490328,
0.67331002,
1.11357569
],
[
5.54605492,
3.83514847,
0.73092112
],
[
8.57623459,
9.46732577,
1.3110892
],
[
11.27608986,
9.83658417,
11.12435069
],
[
2.80287454,
5.12682686,
2.18494349
],
[
2.47755917,
8.4850087,
10.86875228
],
[
6.60389534,
4.41607279,
5.28476681
],
[
9.90312738,
7.4900891,
3.50658163
],
[
8.33827629,
10.65740902,
4.03392692
],
[
1.10204266,
0.84900076,
10.10997383
],
[
3.27335874,
10.80395585,
10.19252739
],
[
9.99608283,
6.2084428,
8.98089047
],
[
9.78348868,
4.75602107,
5.98163062
],
[
8.38362157,
6.70117121,
1.32498761
],
[
6.15691169,
9.62846801,
1.22653642
],
[
6.10605832,
5.86928611,
2.63091586
],
[
5.33964976,
8.23336498,
3.91666754
],
[
2.28313421,
9.08704009,
5.40694446
],
[
9.6636414,
0.79394696,
9.96803936
],
[
6.71291055,
6.09015356,
11.011576
],
[
4.38363629,
8.86345378,
6.84249105
],
[
0.24514271,
10.73053889,
8.28614664
],
[
4.8798661,
4.46551065,
9.33878
],
[
1.90128359,
1.40680997,
3.93598533
],
[
1.5492648,
2.62107807,
7.82972718
],
[
0.36257555,
6.538792,
0.56394574
],
[
3.54921224,
11.2223061,
1.34828185
],
[
5.89127813,
0.91680847,
2.66997392
],
[
4.4059495,
1.76086751,
5.00317818
],
[
6.82118775,
6.88161414,
8.3371277
],
[
6.70199226,
0.71522754,
9.95186949
],
[
3.73280467,
6.56031928,
4.93003743
],
[
0.28410073,
1.01929547,
6.08992617
],
[
1.69474349,
7.4206914,
3.04240652
],
[
8.58631279,
4.4770413,
2.83354726
],
[
10.77347064,
3.08153652,
9.63875457
],
[
2.92446045,
2.42916816,
1.70409105
],
[
7.79944068,
3.23276949,
11.10151881
],
[
11.16722704,
2.37260798,
1.44446385
],
[
4.07100718,
10.5087815,
4.05287197
],
[
7.77627186,
2.15393099,
5.49649471
],
[
5.48230365,
8.3012904,
10.46369703
],
[
6.66835936,
2.55364741,
8.10512296
],
[
3.91334843,
3.3084007,
6.9739254
]
] |
[
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_3298"
] | 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_1051216674418905303258681
|
10512166744189053032586814015837307235555339614866253372999055817987239392304265848610882481854556270183665897945904136123711152556163820281031777801791447
| 2025-04-17T17:35:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.428073
|
[
[
-1.05648889,
0.94975448,
0.14131839
],
[
0.20646016,
-0.03921419,
1.24770188
],
[
0.81291214,
-0.87424732,
0.4136585
],
[
-0.72312924,
-1.47265661,
-1.00913604
],
[
0.44811812,
-0.56538971,
0.70526393
],
[
-0.13901419,
0.87317619,
0.76339167
],
[
-0.04691126,
-0.16888847,
-0.45905313
],
[
0.41140664,
-0.1757992,
0.25989448
],
[
-0.70416515,
0.58767192,
-0.09887341
],
[
0.01388027,
0.34812483,
-1.01352169
],
[
1.01506626,
0.43311736,
0.99651352
],
[
-0.20449491,
0.33598733,
-0.61660016
],
[
-0.61118175,
-0.70554867,
0.74247595
],
[
0.93198799,
0.07600611,
-0.64159894
],
[
-0.13137216,
1.35838804,
0.07507015
],
[
1.08924123,
-0.27804849,
0.56199617
],
[
-0.83072552,
-0.34170968,
-0.33290935
],
[
-0.06388459,
-1.09728067,
0.11132924
],
[
-1.40577197,
0.24108765,
0.72430109
],
[
0.63923873,
0.26560431,
-0.86545921
],
[
-0.92838508,
0.32789244,
-0.23129098
],
[
0.03425219,
0.7868954,
-0.20021237
],
[
0.0342845,
-0.22047128,
1.62816248
],
[
-0.41842066,
0.10415098,
-0.0350735
],
[
0.30431562,
0.31314889,
-0.18349043
],
[
-0.82635021,
-1.89312067,
0.52404659
],
[
0.02668132,
-0.42025688,
-0.84056868
],
[
0.23081724,
0.11049715,
0.3297071
],
[
-1.7522018,
1.43644307,
-0.33183588
],
[
-0.37954033,
0.59263521,
-0.15608035
],
[
0.43265452,
0.49931552,
0.7833068
],
[
-0.34927022,
-1.3178359,
-0.19313883
],
[
0.10391725,
0.10309891,
-0.1518892
],
[
-0.78061497,
-0.5708236,
-0.23841709
],
[
0.14531141,
0.29803584,
-0.31806411
],
[
-0.94822522,
0.29546846,
-0.53968504
],
[
-0.06664793,
-0.33897613,
0.91944419
],
[
0.39643234,
-0.31263167,
0.50759556
],
[
0.63227839,
-0.56330514,
-0.48268519
],
[
0.15886766,
0.48765699,
0.01200574
],
[
-0.22512401,
0.20793188,
-0.31410938
],
[
-0.16473855,
1.20072098,
0.22764229
],
[
0.15415927,
0.03019609,
-0.28740104
],
[
0.20839119,
0.37722347,
-0.50736521
],
[
-0.08453334,
-0.24707951,
0.57291219
],
[
0.21558518,
0.31416255,
0.33783753
],
[
0.00319775,
-0.02759472,
-0.51581027
],
[
0.07150325,
-0.23978371,
-0.18801595
],
[
0.04708501,
1.16353149,
0.30088527
],
[
-0.86130718,
0.3497568,
-0.38577207
],
[
-0.65307793,
-0.75355223,
0.64072384
],
[
-0.10079253,
-0.32726955,
0.19284075
],
[
-0.27994938,
-0.32696147,
-0.689401
],
[
-0.47632801,
-0.45251988,
0.0197009
],
[
0.28303955,
0.70623697,
0.26945607
],
[
0.32043822,
-0.24214561,
-0.76061494
],
[
-0.46469274,
-0.21801563,
0.6883347
],
[
-0.08220269,
0.56078003,
-0.24731095
],
[
-0.06631197,
-0.08046796,
0.16652483
],
[
-0.02904748,
-0.59960357,
-0.74705973
],
[
0.13851936,
-0.38359004,
0.18691601
],
[
0.23749229,
0.68378962,
0.24037389
],
[
-0.59408397,
0.2291885,
0.04871963
],
[
-0.10109219,
-0.21499132,
0.46134364
],
[
0.22146597,
0.2096031,
0.34249789
],
[
1.14960873,
-1.63071626,
0.73869142
],
[
1.50981618,
-0.2545503,
-0.24805905
],
[
0.2503982,
-0.04969764,
0.71660322
],
[
-0.47312846,
0.34316554,
-0.0606625
],
[
-0.57531526,
-0.59379404,
0.08150091
],
[
0.18434448,
-0.81918171,
-0.93421221
],
[
0.41730825,
-0.44147426,
-0.16351346
],
[
0.38438634,
0.77531818,
-0.30330361
],
[
-0.2271514,
-1.03103683,
-1.13781239
],
[
0.21380579,
0.32616089,
-0.27015033
],
[
-0.46143899,
0.65132866,
-0.27325861
],
[
0.14985203,
0.25565081,
0.35763084
],
[
0.12562043,
0.06556017,
0.001911
],
[
0.48887238,
-0.14761121,
-0.79070418
],
[
-0.5556301,
0.01962029,
-0.14524445
],
[
0.7495742,
-0.19836476,
0.26373793
],
[
-0.04668996,
0.00533034,
-0.09720989
],
[
0.95331236,
-0.34531827,
0.78587444
],
[
0.07812085,
0.70586795,
-0.26025387
],
[
0.55609166,
-0.19887967,
-0.27479705
],
[
0.10827036,
0.54947958,
0.79494738
],
[
0.52460763,
0.33228435,
-0.33552603
],
[
-0.44738616,
0.32439272,
0.71617185
],
[
-0.17528551,
1.5642777,
-1.33806882
],
[
-0.20086146,
-0.38458002,
-0.13143633
],
[
0.61394092,
-0.15613869,
0.14665632
],
[
0.45198768,
-0.64029584,
-0.41232204
],
[
0.09792413,
0.31364806,
0.30998373
],
[
0.90849172,
-0.8562839,
-0.35389721
],
[
-0.66072958,
-0.11858782,
-0.16289042
],
[
0.60145967,
0.25403623,
0.15390783
]
] |
[
[
0.016345923801411644,
-0.007533065052449429,
0.0007153398290306647
],
[
-0.007533065052449429,
0.016314094226982746,
0.00870447027434243
],
[
0.0007153398290306647,
0.00870447027434243,
0.020921648640249587
]
] | true
| null | null | null | null | null | 2.289912
| 0.898914
| null |
CO_1192738454595147852336062
|
11927384545951478523360621540420391375264672642995151590168513933062679358338609747915152722845380750042244478501441298565438558327970663226075278490695590
|
4017028064782994329739108470541918831621960696088692376838194905957726343832201162629799754496950139910709022454909707291847516114033918695333951961814921
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.38303139,
1.6081907,
9.1401434
],
[
1.16999165,
10.43664365,
6.35961866
],
[
1.76598065,
5.71719901,
4.06780194
],
[
2.22053708,
7.10099118,
1.03229319
],
[
10.79835872,
5.37071392,
10.27035473
],
[
9.24421836,
8.58297624,
4.91594471
],
[
7.48294219,
0.1191453,
7.75341982
],
[
5.78932905,
2.69270791,
6.17536345
],
[
9.67211205,
2.49270632,
0.30918311
],
[
9.85812074,
0.59349571,
5.33502005
],
[
1.35497093,
9.89223571,
9.67845683
],
[
5.98817774,
6.46694622,
4.58115602
],
[
4.52648867,
10.16448075,
5.91350036
],
[
6.22484719,
2.91298758,
9.99739366
],
[
5.19492018,
6.39620949,
9.49157656
],
[
10.79347024,
5.86209275,
7.0781584
],
[
7.31968755,
5.07887227,
1.23554035
],
[
4.05697723,
1.04493266,
3.03091054
],
[
8.38353535,
7.76728469,
8.12050215
],
[
10.02275566,
6.11365422,
2.24251732
],
[
2.52690333,
2.09505845,
5.87510157
],
[
4.16620623,
9.54768038,
0.20418774
],
[
0.51942695,
2.78915853,
3.3360081
],
[
9.15354852,
10.61784804,
10.83188354
],
[
2.69843953,
7.47045306,
6.89149192
],
[
3.25850876,
1.25909607,
11.14714677
],
[
2.81122974,
4.17501744,
8.62404597
],
[
3.72242771,
4.2606974,
0.74448985
],
[
7.18967483,
8.1438204,
0.23764028
],
[
7.52189047,
10.90155382,
2.31798459
],
[
3.43736623,
8.4895633,
3.65847352
],
[
8.45932767,
3.8888672,
4.81892036
],
[
0.86240215,
5.32287829,
8.70438507
],
[
7.72616001,
7.33474407,
5.00154468
],
[
5.79268815,
0.16127061,
6.64906071
],
[
10.74825072,
9.97396562,
5.5712336
],
[
3.7610728,
8.24882132,
1.69648722
],
[
0.05675505,
4.89171398,
3.13833032
],
[
10.03770908,
2.48344011,
4.33547946
],
[
3.4911322,
6.04606166,
8.13521119
],
[
9.88792165,
7.55588932,
6.66160151
],
[
8.02157171,
9.44778524,
7.12697245
],
[
1.07501489,
6.33533116,
5.95628132
],
[
8.3638464,
8.54298236,
9.99733509
],
[
9.18360662,
0.89390453,
7.07443007
],
[
1.4064864,
8.75329134,
7.85912022
],
[
3.47699666,
6.0331419,
11.10575074
],
[
2.97779386,
0.14998003,
6.48445831
],
[
9.58165499,
4.67736612,
0.56298137
],
[
1.9309848,
3.78542488,
4.78237656
],
[
2.81136649,
3.30381461,
10.4350029
],
[
5.07778169,
1.51137391,
10.49984895
],
[
8.77137444,
0.78865221,
1.26639038
],
[
5.64742495,
4.04109286,
0.8305532
],
[
8.47399298,
9.52894629,
1.05405714
],
[
10.94138433,
9.84898753,
10.62746728
],
[
2.74576522,
5.26988544,
2.14982981
],
[
2.20447257,
8.54149411,
10.98928612
],
[
6.46997801,
4.56120593,
5.42845463
],
[
10.21040871,
7.57710991,
3.60856742
],
[
8.59709286,
10.54358906,
4.06474386
],
[
1.36961358,
0.69476592,
10.51859482
],
[
3.3951172,
10.68049887,
10.0376897
],
[
9.70570281,
6.22520249,
8.83610209
],
[
9.65318638,
4.6035422,
6.16645016
],
[
8.27610775,
7.00229629,
1.41095636
],
[
5.94232965,
9.71953835,
1.24442023
],
[
6.05156182,
6.01733083,
2.7001768
],
[
5.25426482,
8.43176684,
4.58966871
],
[
2.43413855,
9.07442962,
5.39681312
],
[
9.95541269,
1.12861885,
10.24514466
],
[
6.58917973,
6.21048427,
11.009242
],
[
4.25931588,
8.59704052,
7.20279762
],
[
0.64819376,
11.21069535,
8.23237183
],
[
4.93022471,
4.33579012,
9.4791826
],
[
2.02583954,
1.40812941,
3.80966944
],
[
1.53395405,
2.66409751,
7.80636813
],
[
0.1817882,
6.43813925,
0.59411555
],
[
3.43875693,
11.21384837,
1.36274289
],
[
6.0773574,
0.78733424,
2.82075507
],
[
4.34955904,
2.10267871,
4.83825775
],
[
6.69864347,
6.74524237,
8.22245383
],
[
7.51462891,
11.17318264,
9.63229185
],
[
3.55870493,
6.49737796,
4.87404849
],
[
0.43241668,
1.0151109,
5.83341607
],
[
1.67707313,
7.46617343,
2.97493417
],
[
8.49330488,
4.758092,
3.02212152
],
[
10.95733339,
3.38208142,
10.01204288
],
[
3.44796117,
2.35023201,
1.62718096
],
[
7.79618139,
3.26239151,
11.19039993
],
[
11.17414679,
2.47276235,
1.5756656
],
[
3.84313931,
10.55144791,
4.00044957
],
[
7.48820035,
2.17225439,
5.19975869
],
[
5.20451937,
8.28513593,
10.3991911
],
[
6.76616533,
2.32903385,
8.07940284
],
[
3.86301282,
3.21607007,
7.09229167
]
] |
[
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_4705"
] | 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_1051231012424180142557610
|
10512310124241801425576100012173404988240879869920306418698289159418462962432853439102467400132584691862077677500137735622577167158132643472667367062095403
| 2025-04-16T16:08:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.320437
|
[
[
0.33567414,
0.16601847,
0.25412556
],
[
-1.62207781,
-0.82105545,
-0.14815828
],
[
-0.39788374,
0.4174191,
-1.77765482
],
[
0.81290704,
0.27865633,
1.36763736
],
[
0.71831624,
0.24456525,
0.02438411
],
[
-0.95680734,
-1.20818957,
1.42513786
],
[
0.22878082,
-0.5520743,
0.4109336
],
[
-1.58873496,
-1.39329853,
0.72885137
],
[
0.08709383,
1.31078375,
-0.88568556
],
[
0.3568212,
0.223382,
0.65578685
],
[
-0.24773151,
0.98685813,
-0.02494346
],
[
-0.58632177,
0.38617494,
0.11725618
],
[
-0.59079949,
-0.04199911,
0.07425377
],
[
0.19432205,
0.53692528,
-0.64918397
],
[
0.38150454,
0.35694242,
-0.51051521
],
[
0.18937135,
0.99765737,
0.64617415
],
[
-1.17284674,
0.25923707,
-0.76603508
],
[
-0.70482349,
-0.23553135,
0.69754632
],
[
-0.32193524,
0.1640039,
-0.24651773
],
[
0.40893261,
-1.21970143,
0.71096783
],
[
0.36579034,
-0.52812411,
1.26430509
],
[
0.08532204,
0.17969412,
-0.283904
],
[
-0.18436493,
0.84019287,
0.4152216
],
[
-1.14867717,
-0.68208712,
-0.54706469
],
[
-0.07282327,
-0.63878294,
0.33756503
],
[
0.71022211,
0.56425405,
-1.49945342
],
[
0.97801683,
-0.56710323,
0.09051963
],
[
-0.03327205,
-0.57330604,
-0.04579635
],
[
0.81593758,
-0.06354021,
-0.52078628
],
[
-0.33277537,
-0.66847466,
0.13200062
],
[
0.13061302,
-1.36817534,
-0.96482419
],
[
0.52961978,
0.17860151,
1.29840892
],
[
0.0190303,
-0.52400306,
-0.39506853
],
[
0.09726394,
-0.23265085,
0.03212746
],
[
0.21467231,
0.31076929,
-0.16706849
],
[
0.30982657,
0.117749,
-0.0341359
],
[
0.1953442,
-0.12559388,
-1.22842706
],
[
0.11162682,
-0.51201963,
-0.76852901
],
[
-0.20840216,
0.15685148,
-0.33645859
],
[
-0.00948969,
0.71950944,
-0.48115474
],
[
-0.33224654,
0.04571026,
-0.47572801
],
[
-0.23480174,
1.05719027,
0.22138393
],
[
-0.05425942,
-0.62807624,
0.68793334
],
[
0.36758633,
0.31133286,
0.84610566
],
[
0.50370921,
0.1047799,
-1.5694352
],
[
0.03293389,
0.02653049,
0.64427473
],
[
-0.86563378,
0.26502644,
-0.23257943
],
[
0.04921267,
0.79833739,
-0.12635094
],
[
0.4720565,
0.92428951,
-0.08963324
],
[
0.28570798,
0.59324089,
-0.22580786
],
[
-0.07875016,
0.04994299,
0.24990594
],
[
-1.06934249,
-0.92772414,
0.08071227
],
[
0.15468605,
-0.29772382,
0.43240762
],
[
-0.72055649,
-0.25819548,
-0.17378761
],
[
-0.3163806,
0.02213416,
0.19380576
],
[
0.2867643,
-0.45212124,
0.01116924
],
[
0.06204348,
0.31528119,
-0.01819639
],
[
0.08488186,
-0.45447736,
0.12343204
],
[
0.75930254,
1.04300081,
-0.84392102
],
[
0.74958071,
0.41992488,
-0.39086743
],
[
-0.05537521,
0.7849757,
-0.81133743
],
[
0.20077571,
0.8695331,
-0.23136397
],
[
0.52503714,
-1.01023824,
0.27642585
],
[
-0.55730551,
-0.34414071,
-0.36185243
],
[
-0.35945549,
-0.72174103,
-0.18272866
],
[
0.29292095,
0.56268801,
0.19814116
],
[
-0.48049236,
0.36488195,
-0.20438752
],
[
0.8119979,
0.33054936,
-0.09885026
],
[
-0.19627082,
0.7739368,
0.39098738
],
[
0.35599458,
0.32182514,
-0.27630432
],
[
0.05108249,
-0.8380245,
0.56907329
],
[
0.06754282,
-0.38880394,
0.28051988
],
[
-0.43795876,
-0.10363418,
-0.30808664
],
[
0.58533888,
-0.63846534,
-0.76389246
],
[
0.21523871,
0.50286678,
0.12317725
],
[
-0.53132242,
0.67202076,
0.14377786
],
[
-1.33949266,
0.12122195,
0.66555438
],
[
0.20859731,
0.46090129,
0.07206707
],
[
-0.50767367,
1.13418882,
0.38848121
],
[
0.58555119,
-0.6602522,
0.32585749
],
[
0.45296613,
-0.34156568,
-0.3432988
],
[
-0.55105686,
-0.101145,
0.56695295
],
[
0.18276728,
0.33038288,
0.3502032
],
[
-0.23450962,
-0.14368881,
-0.04579256
],
[
-0.13162393,
-0.00423702,
-0.38552713
],
[
0.06771798,
-0.47149618,
-0.10963721
],
[
0.68992816,
-0.2822977,
0.44655195
],
[
0.36377761,
-0.2487633,
-0.13230006
],
[
0.09666645,
-0.62301293,
0.58604976
],
[
-0.25449832,
-0.55265989,
0.00168093
],
[
0.63233613,
-0.05425495,
0.88953396
],
[
0.72656499,
-0.11231608,
-0.17480305
],
[
0.4183356,
-0.41325632,
0.24911817
],
[
-0.31160583,
-0.03913596,
0.03023882
],
[
-0.50969319,
-0.08116699,
0.31993127
],
[
0.6611419,
0.631564,
-0.17926199
]
] |
[
[
0.06646889287825514,
-0.0008082098585070054,
-0.0019016653347985243
],
[
-0.0008082098585070054,
0.04730804262525911,
0.005776577731722698
],
[
-0.0019016653347985243,
0.005776577731722698,
0.04435219271550614
]
] | true
| null | null | null | null | null | 2.235304
| 0.894827
| null |
CO_1164010481672638103447701
|
11640104816726381034477010065334931281848239573675421973784777610837713267118709108524939615528658476051111684836529125285669733027162442585788385323389312
|
4101988185683374561101235737604602907901827489595422756954288314652435428039954750200981758323984611964731540518173976938135257611307426497460884807910748
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29463588,
1.48475728,
8.39966263
],
[
1.21566424,
10.41196686,
6.44169503
],
[
2.04864536,
5.65808821,
4.14617037
],
[
2.18035581,
7.10511922,
0.84263843
],
[
11.05348367,
5.01058408,
10.16471742
],
[
9.24124752,
8.61180802,
4.6827233
],
[
7.59052681,
0.34880142,
8.36764452
],
[
6.02582561,
2.7255064,
6.39355033
],
[
9.59709819,
2.26401095,
0.04696178
],
[
9.65096612,
0.63593711,
5.41887788
],
[
1.37619866,
9.74366474,
9.71226874
],
[
5.91299133,
6.38658639,
4.36349189
],
[
4.71241137,
10.65851104,
6.00596129
],
[
5.77615086,
2.42734173,
10.40326101
],
[
5.17516009,
6.36898673,
9.71269666
],
[
10.88199743,
6.02518311,
6.87057326
],
[
7.24874224,
4.70715661,
1.25413373
],
[
4.1674365,
1.24962242,
2.98741084
],
[
8.47267467,
7.8207868,
8.44226401
],
[
10.14785293,
5.9078485,
2.04612748
],
[
2.58015482,
2.17131732,
5.86834984
],
[
4.65719657,
10.15701639,
0.04505808
],
[
0.78791443,
2.63689934,
3.07383016
],
[
9.44569935,
10.36560362,
11.25742012
],
[
3.08234296,
7.65816378,
6.66763302
],
[
2.19356856,
1.17565087,
0.2932677
],
[
2.68606245,
4.31971224,
8.54008641
],
[
3.53409646,
4.24652289,
0.53041911
],
[
7.15663559,
8.06658266,
0.56763419
],
[
7.53392857,
11.09364704,
2.4090837
],
[
3.36232449,
8.90833489,
3.38058388
],
[
8.63828393,
3.72916369,
4.63258448
],
[
0.82989348,
5.25175193,
8.28945578
],
[
7.43854474,
7.67835463,
4.69442378
],
[
6.14335226,
0.3709516,
6.85092102
],
[
10.64956897,
10.12610224,
5.39614343
],
[
3.2282115,
8.89046003,
1.39493762
],
[
0.13807471,
4.75979846,
3.25333648
],
[
10.31615546,
2.13831037,
4.21839535
],
[
3.54754725,
6.23087554,
8.22216096
],
[
9.68587077,
7.68511962,
6.64780936
],
[
8.010989,
9.72360463,
7.96736853
],
[
1.15544405,
6.60684816,
5.73819425
],
[
8.37890088,
8.67127604,
10.36749894
],
[
9.26075576,
1.01330781,
7.4505484
],
[
1.83255615,
8.90667568,
7.74517156
],
[
3.87292187,
6.2350004,
0.04443053
],
[
2.99592817,
0.07610207,
6.64127844
],
[
9.78082023,
4.28566093,
0.45519508
],
[
1.86497226,
3.66155901,
4.76249331
],
[
1.86230914,
4.32412827,
10.44160916
],
[
3.74798944,
2.27367064,
10.83333848
],
[
8.8366978,
0.6716559,
1.19794901
],
[
5.47511981,
3.69154913,
0.81268015
],
[
8.66689264,
9.43492767,
1.5306346
],
[
11.28904509,
10.01388994,
11.16561099
],
[
2.65762913,
5.21790897,
2.09922376
],
[
1.79158147,
8.01509381,
10.45537479
],
[
6.71619046,
4.35102973,
5.56192219
],
[
9.95803231,
7.25906584,
3.53008467
],
[
8.37796948,
10.56469952,
4.2680121
],
[
0.81575918,
0.98996236,
10.17297746
],
[
2.91291269,
10.86121359,
10.36323291
],
[
10.05049583,
6.42298949,
9.01096499
],
[
9.81011675,
4.75412723,
5.89427174
],
[
8.30259658,
6.55252331,
1.39728635
],
[
6.22772014,
9.79635519,
1.43207929
],
[
6.01345114,
5.22662344,
2.83797485
],
[
4.94495867,
7.76403504,
3.32483285
],
[
2.34015222,
9.07734279,
5.24324808
],
[
9.03774963,
0.69754177,
9.96827218
],
[
6.58127204,
6.13094867,
11.13750045
],
[
4.70643661,
8.83855063,
6.73951494
],
[
0.18456224,
10.77211234,
8.29883937
],
[
4.63796081,
4.30047704,
9.66332508
],
[
2.10425737,
1.20160449,
3.90031322
],
[
1.74591647,
2.6003945,
7.77214462
],
[
0.18459408,
6.22754544,
0.55992432
],
[
3.65965508,
0.05860709,
1.40004068
],
[
6.07745053,
1.17419956,
2.46341898
],
[
4.53174309,
1.95193461,
4.98010555
],
[
6.81418314,
6.84246737,
8.41064062
],
[
5.8591601,
0.31736599,
10.26720013
],
[
3.81231229,
6.29059054,
5.17639648
],
[
0.40906931,
1.04287102,
6.31242768
],
[
1.87768787,
7.48180527,
3.01932732
],
[
8.58107367,
4.39440661,
2.79078602
],
[
10.43675196,
3.10100443,
9.58610671
],
[
2.66064222,
2.62429759,
1.79338321
],
[
7.64829178,
2.99777806,
11.27010004
],
[
0.05263517,
2.01579601,
1.2370763
],
[
4.24435509,
10.72144262,
4.02494236
],
[
7.80914501,
2.02341264,
5.25789504
],
[
5.44886086,
8.4362581,
10.61800348
],
[
6.68303713,
2.38268675,
8.39543206
],
[
3.99747284,
3.20929341,
7.06388543
]
] |
[
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_889"
] | 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_1052772615391889937511684
|
1052772615391889937511684000624609026339756640613255755166841327341636026949757372161037526415635623382163759809980263278310489671334645806766330323410788
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.223817
|
[
[
-0.83319772,
-1.03862482,
-0.25267291
],
[
-0.59803078,
-1.28116069,
-0.72420432
],
[
-0.36322216,
0.38645815,
-0.29014261
],
[
0.47905787,
0.82019097,
-0.41879168
],
[
0.28981667,
-0.60485819,
1.03880243
],
[
1.20359669,
0.53531185,
0.15369477
],
[
0.27380919,
0.60292101,
0.07024533
],
[
-0.75514843,
-0.52976344,
-0.76166039
],
[
-0.05560774,
0.11301263,
0.59033415
],
[
-0.27850972,
0.25797448,
0.27705385
],
[
0.41463091,
-0.45588489,
0.41122338
],
[
0.85133977,
-0.66051917,
0.03374033
],
[
-0.29018795,
-0.36279704,
-1.5891649
],
[
1.26968255,
-0.05198157,
0.22910417
],
[
0.63220997,
-0.62889499,
0.138908
],
[
-0.02866009,
-0.72929246,
-0.5460051
],
[
0.89331182,
0.74696561,
-0.41416414
],
[
-1.20559968,
-0.61188587,
0.96774724
],
[
0.42530494,
1.58274173,
-0.53792374
],
[
-0.01587878,
-0.06445214,
0.22767968
],
[
0.28937797,
-0.5600503,
-0.55825811
],
[
-0.82151929,
-1.01341714,
0.20588697
],
[
-0.3888256,
-0.33624475,
-1.56023638
],
[
0.29188778,
1.12246457,
-0.54826004
],
[
0.09548491,
0.49733777,
-1.10171952
],
[
-0.20564473,
-0.63961751,
0.96434041
],
[
-0.48720609,
-0.49206532,
-0.7516157
],
[
-0.39601936,
0.19280561,
0.2594031
],
[
0.04423175,
0.03950014,
-0.87737031
],
[
0.57363263,
0.67148543,
0.53114358
],
[
-0.20479942,
1.73143214,
0.81763311
],
[
0.94050379,
0.79867238,
0.17747548
],
[
0.01356201,
-0.27215797,
0.2964072
],
[
-1.12584906,
-0.8706904,
-0.18124207
],
[
0.23764758,
-0.21753485,
0.30498602
],
[
-0.1832818,
-0.51072627,
0.00645057
],
[
0.00647572,
0.14427619,
-0.27380775
],
[
0.20482925,
0.87941791,
-0.09718877
],
[
-0.37292157,
0.3505523,
-0.76014492
],
[
0.78509063,
0.53596014,
0.44402047
],
[
-0.29659305,
0.23007459,
0.07725605
],
[
0.54568895,
-0.7710247,
0.36338686
],
[
-0.11853269,
0.4784149,
-0.44404884
],
[
-0.12395181,
-0.63138973,
0.58950228
],
[
-0.54630155,
-0.5649296,
0.12555129
],
[
0.42056388,
0.01084444,
0.7085836
],
[
0.29153962,
0.62168776,
-1.28512778
],
[
0.42830918,
0.96152403,
0.59838539
],
[
-0.21850707,
-0.04069404,
0.09804853
],
[
0.81546406,
-0.34248848,
0.65813675
],
[
0.30689191,
-0.37913887,
0.59118498
],
[
-0.99608147,
-0.68220516,
0.03300235
],
[
-1.0231735,
0.65920782,
0.16625907
],
[
0.0912663,
0.39674422,
0.14351214
],
[
-0.30826463,
-1.34013811,
-0.2934307
],
[
0.84419841,
-0.33747971,
-0.34227955
],
[
-0.92358339,
0.5271996,
1.68712664
],
[
0.08898466,
-0.39744289,
0.07049288
],
[
-0.76866687,
-0.02684028,
0.49348332
],
[
-0.47284969,
0.13699772,
-0.16171296
],
[
0.43433662,
-0.71220775,
0.3333345
],
[
0.14516471,
-0.04939175,
-0.185237
],
[
0.36854923,
1.1772569,
-0.03760024
],
[
-0.06448769,
0.28373024,
-0.18223011
],
[
0.42014366,
0.02138829,
-0.19031378
],
[
-0.00410067,
-0.16055677,
0.36276638
],
[
0.94306684,
-0.86991667,
0.38609827
],
[
-0.34560964,
0.08178082,
0.79226134
],
[
-1.39866348,
0.82317531,
-0.61643509
],
[
-0.40979445,
-0.11224633,
0.82738204
],
[
-0.41306854,
-0.07437021,
0.19945299
],
[
-0.6112353,
-1.02084943,
0.54642302
],
[
-0.23356565,
0.34005642,
0.2927764
],
[
-0.01997861,
1.01734122,
0.35012231
],
[
-0.03863906,
-0.85969991,
0.2539281
],
[
0.26794131,
0.55578321,
0.02215809
],
[
0.88747104,
0.38299646,
-0.23582287
],
[
-0.46236497,
-0.59586304,
0.17855463
],
[
-0.15214025,
0.81632968,
0.05145864
],
[
-0.02617479,
0.30646013,
0.23133192
],
[
-0.520761,
-0.03405129,
-0.77135036
],
[
-1.58904993,
-0.3158123,
-0.0792879
],
[
-0.05823494,
0.15412159,
0.1406162
],
[
0.20083202,
-0.04706304,
-1.29692618
],
[
0.12183466,
-0.58722961,
0.30561285
],
[
0.47213506,
-0.75592156,
-0.28183797
],
[
-0.33575842,
0.63807993,
-0.17645408
],
[
0.53339346,
0.19067581,
-0.7988071
],
[
0.23413893,
-0.1948713,
-0.55365479
],
[
0.01542488,
0.22630153,
-0.19364919
],
[
0.1111614,
0.03642787,
0.4362825
],
[
1.29291833,
0.05648914,
0.35574234
],
[
-0.0992429,
0.38922723,
-0.16464322
],
[
0.31661304,
-0.05881589,
-0.15818699
],
[
0.49801312,
-0.12183716,
-0.370799
],
[
-0.1161984,
0.47319433,
0.35371044
]
] |
[
[
0.02729882444431185,
-0.0002933285468647877,
0.0031076316526912587
],
[
-0.0002933285468647877,
0.03285960725335782,
0.0046911816914711035
],
[
0.0031076316526912587,
0.0046911816914711035,
0.03817676758974213
]
] | true
| null | null | null | null | null | 1.994327
| 0.921987
| null |
CO_2195470471303371231066569
|
219547047130337123106656959134930461907285191994465048538647586413149479482526464476961737060139002274233729165665212745584496682774662570031051741627225
|
7312054926077597322469379937824132572492992585055772793321426258516268592033802275125499191808608469448638704775652629410067417795313916833451573497225709
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26228004,
1.58258399,
8.54163595
],
[
1.01616976,
10.37351063,
6.44295692
],
[
2.06531883,
5.51389282,
4.06574777
],
[
2.27506576,
6.97558189,
1.06762881
],
[
10.84729422,
5.31922247,
10.13273433
],
[
9.24291716,
8.55109817,
4.73182886
],
[
7.51102973,
0.45667427,
7.94789938
],
[
5.84121443,
2.68182395,
6.25683709
],
[
9.79107608,
2.3577614,
0.12290286
],
[
9.64300349,
0.66953999,
5.43687317
],
[
1.26328246,
9.97706992,
9.75461577
],
[
6.09632748,
6.44104551,
4.3948471
],
[
4.45076501,
10.59071047,
6.06181767
],
[
6.23849976,
2.707385,
10.08902922
],
[
5.21057694,
6.53563616,
9.59054211
],
[
10.85424818,
6.06923887,
7.03839689
],
[
7.4294368,
4.8785845,
1.1381513
],
[
3.97561202,
1.0201214,
2.96133112
],
[
8.35734777,
7.95707779,
8.2929131
],
[
10.25863249,
5.94102098,
2.08864808
],
[
2.3635627,
2.13295569,
6.04185455
],
[
4.12743752,
9.65281715,
0.23744711
],
[
0.58844397,
2.64220836,
3.36674982
],
[
9.28275684,
10.44355569,
11.08566662
],
[
2.77052437,
7.54846019,
6.86526616
],
[
2.81182398,
1.28966218,
11.09039161
],
[
2.91599954,
4.25942894,
8.64481282
],
[
3.81771127,
4.10493465,
0.55955622
],
[
7.17340967,
8.15544237,
0.49838696
],
[
7.41558733,
11.06091721,
2.24277903
],
[
3.56305876,
8.35759374,
3.77435648
],
[
8.58151903,
3.70687642,
4.8025478
],
[
0.84762898,
5.41729083,
8.59464545
],
[
7.78528996,
7.36358095,
5.02720193
],
[
5.82314414,
0.52495623,
6.78538592
],
[
10.60969903,
10.2141026,
5.3408644
],
[
3.75164016,
8.30996125,
1.79431688
],
[
0.29809057,
4.70849746,
3.09601909
],
[
10.235613,
2.27705931,
4.4359898
],
[
3.47360108,
6.19862982,
8.20302025
],
[
9.85902313,
7.77975932,
6.64323936
],
[
7.86093465,
9.88615016,
7.53420739
],
[
1.27931581,
6.19677211,
6.01639977
],
[
8.21992542,
8.90559303,
10.13211018
],
[
9.41964445,
1.22197718,
7.40113331
],
[
1.52893653,
8.76292928,
7.86297873
],
[
3.61004513,
6.02138273,
11.23309455
],
[
2.75914361,
0.05185026,
6.63032787
],
[
9.73740709,
4.66603611,
0.45256255
],
[
1.73749861,
3.66844919,
4.83518631
],
[
2.42864859,
3.47807002,
10.42732158
],
[
4.56306092,
1.94657267,
10.58889469
],
[
8.94734877,
0.6092601,
1.16578465
],
[
5.74442993,
3.82457233,
0.70628649
],
[
8.48776076,
9.51696246,
1.4029807
],
[
11.03390881,
9.75885495,
11.00242886
],
[
3.03570769,
5.13429371,
2.12566818
],
[
2.22902756,
8.5905676,
11.06941449
],
[
6.68592277,
4.34438993,
5.18932225
],
[
10.25240317,
7.38434439,
3.56537622
],
[
8.32362808,
10.76942247,
4.06272652
],
[
1.15100185,
0.82474714,
10.05213987
],
[
3.19052408,
10.67588038,
10.06998017
],
[
9.72647124,
6.39330731,
8.90295517
],
[
9.65345364,
4.75751578,
6.14633714
],
[
8.53470329,
6.82073072,
1.32302692
],
[
6.00514035,
9.99993794,
1.04676431
],
[
6.34125799,
5.86815803,
2.53883131
],
[
5.57371251,
8.22357342,
4.0355356
],
[
2.20557584,
8.94542138,
5.28936921
],
[
9.8923225,
0.84028279,
10.06830045
],
[
6.84934905,
6.28264309,
10.90532826
],
[
4.4360511,
8.7595993,
6.77693543
],
[
0.10822746,
10.69773134,
8.19817993
],
[
4.8937482,
4.48359805,
9.53719228
],
[
1.90475836,
1.24234805,
3.97320925
],
[
1.47356595,
2.77644021,
7.87753641
],
[
0.36708403,
6.40647689,
0.47217445
],
[
3.37037233,
11.23246157,
1.28964508
],
[
5.89833327,
0.9718813,
2.5653096
],
[
4.38046956,
1.78779525,
5.04382646
],
[
6.80808501,
6.92320413,
8.29516077
],
[
7.02549627,
0.72055492,
9.78934005
],
[
3.76842648,
6.48491591,
5.04008578
],
[
0.40523754,
1.13133477,
6.27263173
],
[
1.77890993,
7.30911141,
3.11317916
],
[
8.77014824,
4.38000505,
2.90504942
],
[
10.61978958,
3.2834323,
9.78641748
],
[
3.10782357,
2.4358356,
1.65957248
],
[
7.8800484,
3.03971416,
11.28842525
],
[
11.26965966,
2.29396458,
1.48961109
],
[
3.85658103,
10.47229638,
4.04477258
],
[
7.79148337,
1.93286539,
5.5006437
],
[
5.28137542,
8.27825878,
10.58171436
],
[
6.56891003,
2.71109067,
8.09891709
],
[
3.89729196,
3.23071759,
7.07890468
]
] |
[
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_3548"
] | 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_1052879278567744661500210
|
10528792785677446615002103662770851229496411448807666058735055064544320132849600781348498349545534380760535246363448251512113341169316819998258646398498950
| 2025-04-16T15:23:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.401161
|
[
[
-0.36932561,
0.10807476,
0.13898807
],
[
-0.25039067,
-0.11629439,
1.02280444
],
[
-0.13040492,
0.76547629,
-0.22487689
],
[
-0.00899063,
-0.17178372,
1.60928287
],
[
-0.50904776,
-0.03012607,
0.6497772
],
[
0.81376415,
-0.45903882,
-1.19709248
],
[
0.94815397,
-0.16561608,
-0.38435849
],
[
-0.16468917,
0.42175607,
0.24340332
],
[
-0.1078411,
0.01337544,
-0.14630937
],
[
-0.46737969,
-0.58683317,
1.44751741
],
[
-1.11234695,
0.92659616,
-0.40446248
],
[
0.4951582,
0.73898131,
0.0603538
],
[
-0.92539417,
0.3330334,
-0.04504565
],
[
-0.30310156,
-0.38542242,
-0.20661295
],
[
-1.00310615,
1.07184278,
0.23023066
],
[
-0.27542166,
0.33933391,
-0.23230519
],
[
0.34890683,
0.28899731,
0.9195017
],
[
-0.14570472,
-1.0396309,
-0.97760136
],
[
-0.39285653,
-0.77020616,
0.19887683
],
[
-0.24213885,
1.2702934,
-0.32501795
],
[
0.40160396,
0.07888203,
-0.30683919
],
[
-0.1454488,
0.48201077,
-0.10440691
],
[
0.28548316,
-1.49819943,
-0.44438838
],
[
-0.07616014,
0.30296379,
-0.68128393
],
[
-0.01832071,
-0.59739258,
-0.72704775
],
[
-0.02027527,
-0.32781642,
-0.08506092
],
[
0.30695887,
-0.5584589,
-0.13465277
],
[
0.69082241,
-0.22698207,
-0.70693136
],
[
0.90920838,
-0.47344359,
0.65431263
],
[
-0.25528931,
0.22475924,
0.36684327
],
[
-0.10498128,
1.37172534,
0.96005102
],
[
-0.09411735,
0.30635716,
1.16225608
],
[
2.05791161,
-0.90374412,
0.26386891
],
[
-0.39326388,
-0.07420389,
-0.19148837
],
[
-0.26203147,
-0.51916037,
-0.42008225
],
[
-0.20309543,
-0.08993003,
0.17939953
],
[
-0.1274463,
-0.33784524,
-0.60010475
],
[
-0.40209856,
1.36079499,
0.48389514
],
[
0.3356111,
0.88917572,
-0.53726791
],
[
-0.11332724,
0.16944381,
-0.27972377
],
[
0.28895834,
-0.01118718,
-0.01466009
],
[
-0.03401714,
0.25874941,
-0.08141611
],
[
-0.59384229,
0.12061595,
-0.1101638
],
[
-0.12906376,
-0.03669823,
-0.35126348
],
[
-0.55528568,
0.1359261,
-0.33816608
],
[
0.11821371,
-1.2764476,
0.3940773
],
[
1.05173134,
0.00158731,
-0.45625492
],
[
0.72338217,
0.4156374,
0.16600694
],
[
0.18911182,
-0.45147779,
-0.11380813
],
[
-0.5212735,
-0.60591034,
0.26081806
],
[
0.27951554,
0.52278887,
-0.7733875
],
[
0.69222511,
0.11887322,
0.39600891
],
[
0.45196552,
1.22775864,
-1.09134813
],
[
-0.51866261,
0.28819231,
-0.7299024
],
[
0.18122028,
-0.62123629,
0.03043565
],
[
0.42512976,
-0.39660553,
0.40776306
],
[
-0.02229442,
-0.48613897,
0.08015151
],
[
-0.14733625,
0.79972514,
-1.72124566
],
[
-0.19878876,
-0.07516053,
-0.2641633
],
[
-0.87411081,
-0.68921869,
0.79839304
],
[
-0.57198784,
-0.08527889,
0.45585156
],
[
-0.69828133,
0.44486662,
-0.09526391
],
[
0.40962858,
-0.22150234,
0.33887593
],
[
-0.25194242,
0.6690714,
0.62121226
],
[
0.52637491,
0.06712629,
-0.10555861
],
[
-0.57868407,
-0.00259628,
-0.24644306
],
[
-0.06123625,
-0.10527874,
0.01718477
],
[
-0.0176297,
-0.74028037,
-0.30929791
],
[
0.32103755,
0.17427635,
-0.26446429
],
[
0.48064191,
-0.64486519,
-0.73578143
],
[
-0.57788811,
0.18460594,
0.52174329
],
[
-0.28167742,
-0.82100302,
-0.034841
],
[
-0.38730614,
0.36097659,
-0.29812182
],
[
-0.00181651,
-1.27924477,
-0.84571916
],
[
0.34779078,
-0.19736118,
0.14856526
],
[
-0.35506455,
0.01803407,
-0.39661562
],
[
-0.39552689,
0.97531652,
1.15375062
],
[
0.08598224,
-0.69507156,
-0.11188874
],
[
-0.35798093,
1.2676804,
0.4706721
],
[
0.34882941,
0.0802543,
0.04151458
],
[
0.3545831,
-0.05753023,
-0.15253003
],
[
0.92911584,
0.52721615,
-0.57663048
],
[
0.07933089,
0.81985622,
-0.31465719
],
[
0.21084965,
0.05896797,
0.5477786
],
[
-0.03772231,
0.1217339,
-0.90741413
],
[
0.24532804,
0.0947866,
0.73996783
],
[
-0.29367246,
0.04298193,
-0.59303254
],
[
-0.14358156,
0.5347783,
1.82595202
],
[
-0.40326739,
-0.44635054,
0.66906894
],
[
0.35628492,
0.08958132,
-0.09331507
],
[
-0.06079923,
0.20086645,
-0.30874576
],
[
-0.14007724,
-0.6316981,
0.75090205
],
[
-0.26823863,
-1.2230995,
-0.16470827
],
[
0.43955082,
-1.01159474,
-0.28748137
],
[
0.3445954,
0.07051022,
0.83801268
],
[
0.62072017,
-0.02455592,
-0.08875491
]
] |
[
[
0.05443999313037536,
-0.0016953376330280804,
0.000703596317263151
],
[
-0.0016953376330280804,
0.03407242066904089,
0.009558925658491297
],
[
0.000703596317263151,
0.009558925658491297,
0.03576311152349078
]
] | true
| null | null | null | null | null | 2.263047
| 0.882095
| null |
CO_9535403482584640138165715
|
9535403482584640138165715783084070607709375455946608420089399877690465271672595519641495509316957119315537647982611443401359857480123929471350148364391291
|
12217484950556686021862490391588561507213055171410353436938097349436573209844576869568151579794035640564933706227278722589776686187259467654250153196574860
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05155694,
1.47907597,
8.34081547
],
[
1.18644238,
10.42172467,
6.29435331
],
[
2.11612405,
5.64870723,
4.05502991
],
[
2.13925594,
7.17224103,
0.7852632
],
[
11.13032555,
5.02647083,
10.12030502
],
[
9.18671137,
8.55784831,
4.76605373
],
[
7.62826759,
0.37437188,
8.4156612
],
[
6.0112412,
2.58819235,
6.36767681
],
[
9.68574139,
2.30621965,
11.29472901
],
[
9.77525005,
0.67426657,
5.32858861
],
[
1.44941826,
9.78525733,
9.69766914
],
[
5.87960053,
6.31419736,
4.45876288
],
[
4.71254494,
10.56241175,
5.96349699
],
[
5.76989287,
2.43428527,
10.41858763
],
[
5.14046832,
6.34552255,
9.70251048
],
[
10.81624989,
6.08458565,
6.92860017
],
[
7.23943569,
4.77768465,
1.16444742
],
[
4.11853181,
1.25537341,
3.14002193
],
[
8.34873867,
7.87681732,
8.44097946
],
[
10.2101479,
5.85847783,
2.08293968
],
[
2.56053533,
2.18855501,
5.96978286
],
[
4.65690789,
10.18626476,
0.09366842
],
[
0.77258827,
2.70008968,
3.12547932
],
[
9.40617452,
10.28242319,
0.03575969
],
[
3.00835181,
7.66894453,
6.73570243
],
[
2.27577533,
1.24405768,
0.21490459
],
[
2.73985278,
4.3105966,
8.57895323
],
[
3.45211175,
4.23270457,
0.61711125
],
[
7.10912297,
8.1052946,
0.52134323
],
[
7.47654836,
10.98486817,
2.45331733
],
[
3.36133429,
8.75931526,
3.2617583
],
[
8.61213941,
3.80577332,
4.65585617
],
[
0.67414953,
5.21913087,
8.2783109
],
[
7.51032549,
7.51738958,
4.84689178
],
[
6.15017956,
0.42864315,
6.78910518
],
[
10.75157481,
10.13763844,
5.29407392
],
[
3.36659528,
8.8390344,
1.28254927
],
[
0.36190065,
4.59143385,
2.89722931
],
[
10.29347335,
2.18930514,
4.17530793
],
[
3.4867684,
6.26905816,
8.22631234
],
[
9.57607802,
7.79558478,
6.67148586
],
[
7.78506631,
9.76577685,
8.09936177
],
[
1.28705979,
6.52773844,
5.93211629
],
[
8.44620737,
8.63399162,
10.41720021
],
[
9.34981226,
0.84012531,
7.36264671
],
[
1.95693876,
9.08321297,
7.73271506
],
[
3.53075198,
6.16829438,
11.16324866
],
[
2.98935827,
0.14293452,
6.50340528
],
[
9.85011154,
4.32406415,
0.30180191
],
[
2.05506797,
3.77110524,
4.70864644
],
[
1.69899751,
4.17639047,
10.5673614
],
[
3.64417903,
2.27663343,
10.60633393
],
[
8.89063292,
0.48304856,
1.37267041
],
[
5.43052692,
3.66445654,
0.90439083
],
[
8.48595415,
9.33450366,
1.5750725
],
[
11.24574898,
10.08828227,
11.00741726
],
[
2.93134395,
5.36782783,
2.17108189
],
[
1.64056818,
8.01651771,
10.49516826
],
[
6.70429998,
4.41519521,
5.41327236
],
[
10.22451797,
7.49911184,
3.41111826
],
[
8.53688094,
10.60559524,
4.17952207
],
[
1.0051929,
1.08506884,
10.07337507
],
[
2.98932043,
10.79814708,
10.34412744
],
[
9.83585873,
6.26079847,
8.7871471
],
[
9.73788383,
4.80634603,
5.90331091
],
[
8.47903712,
6.55807116,
1.27562079
],
[
6.12267254,
9.76498004,
1.45539732
],
[
6.28570784,
5.61065036,
2.74070623
],
[
5.0032508,
7.90399136,
3.60153902
],
[
2.41938,
9.16960499,
5.21482734
],
[
9.07984515,
0.52275512,
9.9951273
],
[
6.47976923,
6.19696834,
11.22992817
],
[
4.73482949,
8.73145442,
6.71233909
],
[
0.37139447,
10.84135368,
8.24068908
],
[
4.61817986,
4.36605486,
9.66709295
],
[
2.14859013,
1.32154275,
4.04403469
],
[
1.65225881,
2.62135961,
7.73056845
],
[
0.14755483,
6.36032959,
0.53260118
],
[
3.60056807,
0.09481747,
1.42613456
],
[
6.06928736,
1.07848841,
2.68706591
],
[
4.55199863,
1.96745814,
5.07399886
],
[
6.68715927,
6.81008377,
8.55077584
],
[
5.90931874,
0.36357085,
10.48377095
],
[
3.77914774,
6.2217966,
5.03385339
],
[
0.41784733,
1.07146976,
6.24082583
],
[
1.81998964,
7.47274457,
2.87953391
],
[
8.76980258,
4.38999205,
2.77661038
],
[
10.40173254,
2.98678794,
9.38128961
],
[
2.75292119,
2.64876817,
1.7909222
],
[
7.63954865,
2.90082361,
11.28638638
],
[
0.09960579,
1.97244812,
1.3246944
],
[
4.36686085,
10.70106336,
3.95701309
],
[
7.9316059,
2.1796348,
5.52970015
],
[
5.37695786,
8.50958148,
10.59560631
],
[
6.46450606,
2.31927956,
8.39940579
],
[
3.90552991,
3.39115605,
7.11341404
]
] |
[
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_823"
] | 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_1053224878013324522182674
|
10532248780133245221826742812040128855547208485179328656472573416643508910843127459596311655997999540839669697906222745830944075854489024418747860122724946
| 2025-04-16T17:29:10
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.384508
|
[
[
-0.11518214,
0.12858274,
-0.34124543
],
[
0.33854473,
-0.35052498,
-0.24677419
],
[
-0.39218059,
-1.03061706,
-0.45380001
],
[
0.18643034,
0.10753972,
0.45256359
],
[
0.75346697,
-0.99556882,
2.26790033
],
[
-0.56964821,
1.02363508,
1.2356791
],
[
-1.04523006,
-0.87987456,
0.51042097
],
[
-0.90993458,
0.08436994,
-0.64099404
],
[
-0.08150888,
-0.42989021,
-0.34938067
],
[
0.82511158,
1.02223208,
-0.02216225
],
[
-0.40837514,
0.08123569,
0.8399421
],
[
-0.46897733,
0.08369464,
0.61404904
],
[
0.68809779,
0.45403156,
-0.02672436
],
[
0.12672293,
0.26948444,
0.1749467
],
[
-0.28457172,
-0.1437577,
0.76278853
],
[
1.52241305,
-2.10635782,
-0.01146183
],
[
0.96609753,
0.21113784,
-0.75561135
],
[
0.16080985,
-0.44058248,
0.38121639
],
[
0.68136457,
1.38113201,
1.6564744
],
[
-0.23153118,
-0.57301393,
-2.09203191
],
[
0.26388211,
0.20014958,
0.3131844
],
[
1.05465692,
-0.9065149,
-0.26972323
],
[
0.4591226,
-1.2381459,
1.07107531
],
[
-0.08626528,
-0.53416445,
0.88254554
],
[
-0.91229453,
-0.58990107,
0.30036128
],
[
-0.41004409,
0.54896715,
1.24961497
],
[
-0.99404488,
-0.17571386,
-0.18043481
],
[
-1.59219551,
-0.23946247,
0.52981906
],
[
-0.27445497,
1.50468708,
-1.24525865
],
[
-0.94250593,
0.16350616,
0.2973677
],
[
1.33375217,
0.16101901,
-0.30814717
],
[
-0.50166631,
-1.44072356,
-0.29517958
],
[
0.8731552,
-0.45974515,
-0.20083435
],
[
0.87043862,
-0.25940818,
-0.01369484
],
[
-0.12524619,
0.15426173,
0.16323163
],
[
-0.51002677,
1.0712482,
-0.14979871
],
[
-0.70200105,
-0.07781327,
0.48423167
],
[
1.01857075,
0.0841465,
0.88042417
],
[
1.0356769,
0.92063011,
-0.46251801
],
[
0.21809843,
-0.74055969,
0.47607427
],
[
-0.86299764,
0.78416401,
-1.23386288
],
[
-0.01250781,
0.55032976,
-0.09348597
],
[
0.08964127,
0.07030719,
-0.91833732
],
[
-0.38423239,
-0.26303351,
-0.29091024
],
[
0.90494224,
-0.29866206,
-0.68900137
],
[
-0.53647814,
-0.4824941,
0.7464827
],
[
-0.37210148,
0.5554793,
-0.29489066
],
[
0.20051102,
0.02058031,
-0.39752141
],
[
-0.59552717,
-0.614343,
0.74148462
],
[
-0.25513374,
1.59043603,
-0.51019177
],
[
0.4652083,
0.47977433,
0.1040452
],
[
0.45341546,
-0.00562854,
-0.04178598
],
[
0.26842858,
-0.43447474,
0.16083909
],
[
1.15796142,
-0.57615332,
0.35363455
],
[
-0.61808685,
0.10436204,
-0.40431184
],
[
0.53612554,
1.12175275,
-1.17604925
],
[
0.43301354,
0.20806363,
0.30878932
],
[
-0.23418377,
0.07221169,
0.3841556
],
[
1.01139015,
0.03911777,
0.35682078
],
[
0.36698556,
-0.21689954,
-0.14491312
],
[
0.5758316,
-0.42304109,
0.1506097
],
[
-0.3441274,
-0.78459117,
0.39136496
],
[
-0.32716448,
-0.2276027,
-0.5645332
],
[
-1.79583222,
0.74588677,
-0.9553558
],
[
-0.25477566,
0.50331468,
0.15826861
],
[
-0.0376867,
-0.63381503,
0.05478051
],
[
0.62325326,
0.10321874,
-0.3724983
],
[
-0.42279591,
0.14316641,
0.10266309
],
[
-2.02671171,
0.73984025,
-0.85111741
],
[
0.69196992,
-0.33943775,
-1.15989929
],
[
0.31240393,
-0.1670756,
0.0451584
],
[
0.48125664,
0.40885306,
0.53386201
],
[
0.35201133,
-0.02409704,
0.03031784
],
[
-0.84953304,
-0.02795256,
0.65971596
],
[
0.37987128,
0.02349731,
0.24550588
],
[
-0.43153992,
0.25613073,
-0.78843275
],
[
-0.6121082,
0.10483526,
0.26906038
],
[
-0.7929162,
0.28731245,
-0.86369593
],
[
-0.4828148,
1.02019677,
-0.43544069
],
[
0.56624941,
-0.74209774,
-0.47208257
],
[
-0.45628524,
-0.17389472,
0.25694307
],
[
-0.28160634,
0.11734127,
-0.16540737
],
[
0.39696546,
-0.2692418,
0.05082873
],
[
-0.87338612,
0.42019033,
-0.27974392
],
[
-0.83111472,
-0.55507221,
0.31684822
],
[
-0.03819073,
-0.62008856,
0.67303199
],
[
-0.34027899,
0.27153009,
-0.47506214
],
[
-0.03425629,
0.96805558,
0.07440491
],
[
0.51891522,
-0.34575107,
-0.70532252
],
[
1.37465144,
-0.21925236,
0.32358755
],
[
-0.60590876,
-0.07649403,
-1.15486056
],
[
0.23625266,
0.00081583,
1.13788212
],
[
-0.00663662,
0.31308561,
0.36140902
],
[
0.32277388,
0.18787236,
-0.44686187
],
[
0.08850747,
-0.07590827,
-0.33765211
],
[
0.93124242,
0.29200316,
-0.11640617
]
] |
[
[
0.015367130933234002,
-0.003957472214788669,
0.007044795438572911
],
[
-0.003957472214788669,
0.021420748489553797,
0.010217255749135946
],
[
0.007044795438572911,
0.010217255749135946,
0.022284870123851955
]
] | true
| null | null | null | null | null | 2.598964
| 1.017289
| null |
CO_6895944084583345700252871
|
6895944084583345700252871905762527800444485211167225192967668557013366777348635515180036926980573047753358752632629543130576947823137380349553221949761151
|
1648468506401516263600599588281461486883744451490925017025095383632865531657823872980223232642619744000610670064048075730259749198990167587200695817617011
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.30377506,
1.72582532,
9.0457628
],
[
1.04248865,
10.5054232,
6.34122219
],
[
1.9351756,
5.70528678,
4.24948783
],
[
2.25521219,
6.95615375,
1.00107858
],
[
10.87423193,
5.42362507,
10.26948881
],
[
9.12196978,
8.56023126,
4.90493839
],
[
7.50309395,
0.15748133,
7.78676223
],
[
5.89426471,
2.49274428,
6.15037851
],
[
9.63392761,
2.61232441,
0.31679691
],
[
9.5717814,
0.52929375,
5.28839521
],
[
1.43771223,
9.94879,
9.67239087
],
[
5.97756433,
6.37237562,
4.60699692
],
[
4.4973664,
10.2700426,
5.85475879
],
[
6.20001429,
2.91089195,
9.8951414
],
[
5.21018165,
6.45798851,
9.49862207
],
[
10.89720327,
6.08746766,
7.18764469
],
[
7.16746778,
4.99494873,
1.26194138
],
[
3.97033007,
1.04682583,
2.92771317
],
[
8.19177375,
7.71838635,
8.05184643
],
[
10.10003566,
6.07007352,
2.35684541
],
[
2.52014604,
2.05740559,
5.81622212
],
[
4.17306253,
9.46099357,
0.29144285
],
[
0.39461382,
2.84840948,
3.50896865
],
[
9.2233662,
10.56366786,
10.70628651
],
[
2.92795698,
7.74018667,
6.95047288
],
[
3.25500056,
1.09655134,
11.01754089
],
[
2.99785521,
4.16390825,
8.50809606
],
[
3.55117655,
4.13536322,
0.65838016
],
[
7.29206633,
8.09492444,
0.39422193
],
[
7.47029637,
11.05120745,
2.17834493
],
[
3.45124266,
8.45750452,
3.71549017
],
[
8.58179253,
3.92184752,
4.95658744
],
[
0.864423,
5.46029951,
8.74727852
],
[
7.62487246,
7.26232988,
5.25295422
],
[
5.90017001,
0.24208611,
6.45519419
],
[
10.5838476,
9.90363154,
5.53173018
],
[
3.90781825,
8.07687737,
1.76761188
],
[
0.03665484,
4.87195626,
3.33979047
],
[
9.88770435,
2.30443037,
4.33925118
],
[
3.57085315,
6.25077782,
8.12885497
],
[
9.8611907,
7.66964039,
6.80222922
],
[
7.84957077,
9.48841935,
7.25117209
],
[
1.28787869,
6.42998005,
6.1298983
],
[
8.33224761,
8.55894875,
9.9858493
],
[
9.2174558,
0.83848116,
7.20558945
],
[
1.645728,
8.94247695,
7.88952817
],
[
3.43268372,
5.90237543,
11.01296001
],
[
2.92048095,
0.10728439,
6.46383184
],
[
9.60396265,
4.82041031,
0.4988841
],
[
1.79854472,
3.75406038,
4.95055559
],
[
2.70477989,
3.15131149,
10.27064646
],
[
5.02804813,
1.52098069,
10.39225265
],
[
8.57706924,
0.94978596,
1.05892319
],
[
5.4131108,
4.11078455,
0.78717336
],
[
8.66553241,
9.62843901,
1.08645071
],
[
11.00035646,
9.58268711,
10.58006308
],
[
2.58469548,
5.11253361,
2.15348721
],
[
2.32720322,
8.51594212,
10.98426747
],
[
6.42905692,
4.40761166,
5.34911571
],
[
10.07967453,
7.59501955,
3.60612182
],
[
8.36791632,
10.58680563,
4.05747244
],
[
1.39102893,
0.81041945,
10.34336054
],
[
3.42234494,
10.61610294,
10.09332596
],
[
9.79230465,
6.2791861,
8.95984628
],
[
9.91113794,
4.65017746,
6.22752833
],
[
8.33123644,
6.89127031,
1.54722322
],
[
6.11354738,
9.62207554,
1.33665263
],
[
6.18059861,
5.9069026,
2.76780913
],
[
5.34731262,
8.39540827,
4.81483005
],
[
2.34540811,
9.05829679,
5.44743752
],
[
9.9739066,
1.11191693,
10.20067357
],
[
6.67722224,
6.07266198,
10.95609779
],
[
4.37264243,
8.98607272,
7.32524039
],
[
0.65537477,
11.23384582,
8.1283712
],
[
4.94251704,
4.35639699,
9.28837369
],
[
2.12381886,
1.5508489,
3.81824319
],
[
1.60172198,
2.68951796,
7.74834089
],
[
0.34782345,
6.31743047,
0.78881728
],
[
3.66786629,
11.10301714,
1.2879657
],
[
5.97268741,
0.98128143,
2.68667017
],
[
4.47651142,
1.94178356,
4.8125459
],
[
6.61957114,
6.59288325,
8.13828388
],
[
7.56363465,
11.21853846,
9.68152827
],
[
3.79640356,
6.38547508,
4.83193938
],
[
0.46146361,
0.98774256,
5.56616057
],
[
1.76520809,
7.46492061,
3.05621237
],
[
8.67971678,
4.6724432,
3.13529558
],
[
10.86363936,
3.37486109,
10.05235048
],
[
3.19202276,
2.29398192,
1.47962398
],
[
7.61170152,
3.27711279,
11.22886704
],
[
11.09621726,
2.49841302,
1.74401344
],
[
3.84192603,
10.42879499,
3.75108581
],
[
7.69915682,
2.06881083,
5.33076581
],
[
5.35727854,
8.17629713,
10.56568712
],
[
6.71411828,
2.24133066,
8.08105129
],
[
3.92555183,
3.12760554,
7.04579304
]
] |
[
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_4525"
] | 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_1015294904109912726129139
|
10152949041099127261291393764570503349121268587950827333174916055850548351724041004069083383129132936459709661628392243106434209566221007189432364068860770
| 2025-04-16T17:17:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.635806
|
[
[
0.08130525,
-0.1534389,
-0.1525975
],
[
0.2468716,
-0.3653158,
0.34108423
],
[
-0.25501775,
-0.51481906,
-0.6868654
],
[
-0.66611265,
0.62422076,
0.55427451
],
[
-0.22340343,
0.15219255,
2.32572692
],
[
-0.12307686,
0.37693334,
0.20672714
],
[
-0.79091777,
-1.11648922,
1.51489633
],
[
-1.69771575,
-0.11547152,
-0.75017987
],
[
-0.20327615,
-0.31494893,
0.36933902
],
[
0.90779099,
1.72912541,
-0.35190002
],
[
-0.39419151,
0.09806087,
0.56240076
],
[
-0.39454618,
-0.06547963,
1.16274168
],
[
0.92697362,
0.63089056,
-0.70533856
],
[
0.24819861,
-0.63987244,
0.20302954
],
[
0.16757893,
0.6051363,
0.54451311
],
[
0.64386905,
-0.5576104,
0.1409844
],
[
1.71501358,
0.76918051,
-0.74335089
],
[
0.31987677,
-1.25749072,
0.32436166
],
[
0.86546623,
1.92909236,
1.93874467
],
[
-0.27012797,
-0.91839006,
-2.34598319
],
[
0.63754384,
0.49037052,
0.05429204
],
[
1.39176436,
-1.46548039,
-0.4600354
],
[
0.15258061,
-0.850491,
-0.16168861
],
[
-0.34392177,
-0.65535885,
0.55408565
],
[
-0.6527951,
-1.64910437,
0.54864698
],
[
-0.11496737,
0.82907064,
-0.15151913
],
[
-0.8631819,
0.28584845,
-0.6358321
],
[
-1.93000309,
-0.17697009,
0.54955121
],
[
0.23565987,
1.66373192,
-1.2470142
],
[
-0.17616321,
-0.30546999,
0.18013175
],
[
0.41635303,
-0.51672027,
-0.84003223
],
[
-0.40784826,
-0.46224634,
-1.3121625
],
[
0.5411953,
-0.01533929,
-0.92584646
],
[
0.0121623,
0.09129039,
-0.03787467
],
[
0.15938586,
0.08029306,
0.40329825
],
[
0.56250149,
1.10058056,
0.38126199
],
[
-0.37440263,
-0.05427072,
0.41685033
],
[
0.636839,
0.06130556,
0.52123856
],
[
0.35514184,
-0.39200108,
0.46829969
],
[
-0.26357525,
-0.47853952,
0.16544443
],
[
-0.14847368,
-0.57610262,
-0.52856317
],
[
0.01210338,
0.01364147,
-0.4504858
],
[
0.09842006,
0.13219138,
-0.22429305
],
[
-0.08288327,
-0.37702756,
0.1133664
],
[
0.70661515,
-0.40852559,
-0.74179906
],
[
-1.09516076,
-0.07576982,
1.01297627
],
[
-0.11041873,
0.65533344,
-0.55996539
],
[
-0.58279085,
0.04234133,
-0.19961506
],
[
-0.80328403,
-0.58716427,
0.47895378
],
[
0.40604139,
-0.26846266,
0.29117501
],
[
0.61253454,
-0.07761755,
1.01640638
],
[
-0.12138717,
0.44849112,
0.12878618
],
[
0.40873959,
-0.13366792,
-0.36739319
],
[
1.19327027,
-0.72994615,
0.29996104
],
[
-0.59002729,
-0.04183999,
-0.50622426
],
[
0.14961069,
0.87429612,
-1.00609364
],
[
1.10666168,
-0.765405,
-0.37926993
],
[
0.45446729,
-0.11186891,
0.74057745
],
[
1.14678589,
-0.1371817,
0.24215905
],
[
0.0954605,
0.93360455,
0.92024565
],
[
0.12504177,
-0.22211258,
0.32686575
],
[
0.242795,
-0.16491879,
0.97931448
],
[
-0.36416329,
0.46958291,
-0.34184537
],
[
-0.15175942,
-0.03480567,
-1.23165694
],
[
-0.01060163,
0.3274357,
0.46765752
],
[
-0.33269581,
-0.66152588,
-0.47710302
],
[
0.37608255,
-0.0368364,
-0.3756159
],
[
-0.65464407,
0.17579988,
-0.03803605
],
[
-0.46684448,
-0.04271822,
-0.28516024
],
[
-0.05301984,
0.20763238,
-1.42116659
],
[
0.54043791,
0.12638718,
-0.24610678
],
[
0.42460314,
-0.55733834,
0.67449911
],
[
0.92822941,
-0.01304227,
0.47534616
],
[
-0.84992423,
-0.11828601,
-0.64768358
],
[
0.66657458,
-0.09305036,
0.25874401
],
[
-0.67678196,
0.70368317,
-0.58255748
],
[
-1.57472597,
-0.20230418,
0.28452183
],
[
-0.28405176,
0.46302159,
-0.70190144
],
[
-0.25078382,
0.09044668,
0.18246328
],
[
-0.55810605,
0.11315759,
-0.05763416
],
[
0.08897532,
0.54461667,
0.70461943
],
[
-0.89414839,
-0.36697079,
0.23058342
],
[
0.43225133,
0.24124811,
-1.04047654
],
[
-0.65975963,
0.33069325,
0.01671237
],
[
-0.86153763,
-0.32648883,
0.42808957
],
[
-0.04017511,
0.35109053,
0.46707106
],
[
-0.7370028,
-0.10760722,
0.00184767
],
[
0.08958403,
-0.37765711,
-0.4749738
],
[
0.52302483,
-0.09984711,
-0.38557913
],
[
0.26439705,
-0.55184384,
-0.35056263
],
[
0.15285669,
-0.04853883,
-0.16983903
],
[
0.2568983,
1.21438995,
0.24868716
],
[
0.01196356,
0.12973328,
0.06672472
],
[
-0.54621593,
0.34867899,
-0.29668096
],
[
-0.10860763,
0.8452676,
0.58422414
],
[
0.94576166,
0.07798277,
-0.51604729
]
] |
[
[
0.01486199573185034,
-0.003935440380381814,
0.006475920797558051
],
[
-0.003935440380381814,
0.017175369589564792,
0.010861285131792133
],
[
0.006475920797558051,
0.010861285131792133,
0.023947298413855372
]
] | true
| null | null | null | null | null | 2.868651
| 0.992111
| null |
CO_6177415894231188266834824
|
6177415894231188266834824708548050030104683937526035503887911224737669389706191724704724706705003204916857934085208575029375994901190968269742320172782586
|
12234419879342699752585765357134279024439253342816775812384193083012691050995121942995852284344897478361297401276021220215927979210302142940787430048920997
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.28570432,
1.73777063,
9.03362772
],
[
1.0321254,
10.50419655,
6.3279878
],
[
1.91507697,
5.70400881,
4.23442429
],
[
2.26367718,
6.93036225,
0.99287473
],
[
10.87374861,
5.42563052,
10.26311888
],
[
9.11160403,
8.55062368,
4.92148724
],
[
7.51071523,
0.16734597,
7.78762033
],
[
5.91418172,
2.49135845,
6.14351484
],
[
9.63607853,
2.61902017,
0.29362458
],
[
9.57219413,
0.51784319,
5.28307191
],
[
1.43925441,
9.92978287,
9.67968529
],
[
5.9669209,
6.38913452,
4.5974989
],
[
4.47411748,
10.27969707,
5.88746211
],
[
6.22589994,
2.92968723,
9.90095448
],
[
5.21375352,
6.43883273,
9.49863827
],
[
10.90862221,
6.08254407,
7.18641634
],
[
7.1710239,
5.00421936,
1.26631266
],
[
3.96377332,
1.07287349,
2.92973606
],
[
8.19621754,
7.71300413,
8.02731727
],
[
10.11240062,
6.05472741,
2.35924863
],
[
2.51058957,
2.05911149,
5.81424659
],
[
4.1704232,
9.47978023,
0.29453831
],
[
0.4153929,
2.84641548,
3.50221057
],
[
9.23134085,
10.55413562,
10.73602318
],
[
2.90883394,
7.74960051,
6.95457248
],
[
3.254568,
1.07928001,
11.01415381
],
[
3.01115984,
4.15060679,
8.51042576
],
[
3.54950488,
4.13877863,
0.66408142
],
[
7.27850361,
8.09586309,
0.39134139
],
[
7.46711254,
11.04177639,
2.18670999
],
[
3.45095659,
8.47389113,
3.73124448
],
[
8.59585216,
3.90085919,
4.98048962
],
[
0.871972,
5.4115974,
8.76547435
],
[
7.66980263,
7.19356914,
5.2758534
],
[
5.90752097,
0.24296959,
6.41728676
],
[
10.52136762,
9.95552372,
5.48278765
],
[
3.83768493,
8.11469031,
1.75717339
],
[
0.0781841,
4.8697198,
3.3435359
],
[
9.94196157,
2.40949768,
4.30983933
],
[
3.62279008,
6.23495247,
8.13513392
],
[
9.88118815,
7.7477666,
6.76040471
],
[
7.86361885,
9.54138081,
7.28074414
],
[
1.24768019,
6.42816596,
6.08239508
],
[
8.28083931,
8.59632064,
9.94937268
],
[
9.24777176,
0.85433132,
7.20961983
],
[
1.64831895,
8.91924547,
7.87762263
],
[
3.41819538,
5.88259437,
11.01571729
],
[
2.92827862,
0.120893,
6.46772751
],
[
9.62730628,
4.83792251,
0.52463141
],
[
1.73864142,
3.79475975,
4.91542944
],
[
2.68582702,
3.18337276,
10.22875726
],
[
5.08440166,
1.50084151,
10.40879742
],
[
8.58310381,
0.96411308,
1.141605
],
[
5.41289554,
4.14966531,
0.75980831
],
[
8.66986098,
9.62684506,
1.09833348
],
[
11.02407068,
9.61969566,
10.58804882
],
[
2.5563477,
5.15387367,
2.15940113
],
[
2.25892375,
8.50507266,
10.95051062
],
[
6.38208494,
4.41290845,
5.35854337
],
[
10.0737792,
7.51967452,
3.62250707
],
[
8.4218196,
10.57051917,
4.03459536
],
[
1.38923387,
0.76100765,
10.27589034
],
[
3.44597578,
10.56888613,
10.07117374
],
[
9.69500511,
6.34398932,
8.99398029
],
[
9.87710895,
4.70342635,
6.23289571
],
[
8.3183586,
6.91763475,
1.61480625
],
[
6.09882803,
9.62991536,
1.32304867
],
[
6.19906034,
5.8693704,
2.79548031
],
[
5.24393828,
8.45689703,
4.76222083
],
[
2.37076206,
9.03143975,
5.47675308
],
[
9.97952469,
1.11024492,
10.21723873
],
[
6.71102645,
6.15055468,
10.96614891
],
[
4.32100857,
8.99262686,
7.32646081
],
[
0.6359396,
11.22341334,
8.15224245
],
[
4.95490239,
4.34646256,
9.30424266
],
[
2.1335813,
1.50903402,
3.80185602
],
[
1.69528142,
2.67407114,
7.74415496
],
[
0.34143619,
6.29899684,
0.73194837
],
[
3.64740636,
11.16857004,
1.24210526
],
[
5.99470424,
0.90184689,
2.67656636
],
[
4.44596423,
1.85391632,
4.80274641
],
[
6.60458327,
6.65053775,
8.09683891
],
[
7.55978544,
11.19436278,
9.73421431
],
[
3.80064965,
6.38692832,
4.77486767
],
[
0.47384534,
0.9663995,
5.53910957
],
[
1.75259875,
7.39131966,
3.06236873
],
[
8.71947048,
4.68876806,
3.14587194
],
[
10.86553083,
3.429857,
10.06517905
],
[
3.18014961,
2.29064253,
1.44379098
],
[
7.66372931,
3.33801501,
11.25281114
],
[
11.0512011,
2.52751127,
1.70001162
],
[
3.79046778,
10.41306311,
3.80981446
],
[
7.74092853,
2.07366033,
5.37176541
],
[
5.39101081,
8.17753069,
10.561088
],
[
6.71175618,
2.17356057,
8.04188514
],
[
3.96703895,
3.13647182,
7.04179598
]
] |
[
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_4515"
] | 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_1052414891075094513937155
|
10524148910750945139371553038404891990722564175833724514430279343360444267937848150536189811759793155854709673283425880752855290774346648980187501768535328
| 2025-04-16T18:33:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.958302
|
[
[
0.78788089,
0.71281869,
-0.866983
],
[
-0.65171931,
1.72525447,
0.58020217
],
[
-0.39520169,
-1.29394794,
1.02704814
],
[
-0.15155946,
0.32223436,
1.12336277
],
[
0.09509094,
-0.19403394,
-0.65226743
],
[
-0.95254573,
1.11614508,
-0.31110921
],
[
-0.84049948,
2.26279233,
0.39776523
],
[
-0.2347998,
-0.89583306,
-0.03137199
],
[
0.26912112,
0.37087845,
0.06685818
],
[
-0.06274344,
0.6661612,
1.01969592
],
[
0.5946923,
-0.9561757,
1.15962689
],
[
0.36212407,
0.02484319,
-0.79584855
],
[
-0.43287523,
0.79544073,
-0.75643551
],
[
0.42693587,
0.49013322,
-0.66554641
],
[
0.99274782,
-0.52617732,
-0.27497431
],
[
-1.21910786,
-2.34069998,
0.82014253
],
[
0.2381045,
0.01394546,
0.76049583
],
[
0.16844422,
-0.02977681,
1.21039883
],
[
-2.08473849,
-0.71854638,
0.47307781
],
[
-0.82531498,
0.15399154,
0.52992768
],
[
-0.70568093,
0.31723831,
-0.08470777
],
[
1.43836727,
-0.50575183,
1.04359716
],
[
0.38534851,
-0.06092259,
0.09792709
],
[
-0.2678406,
-0.91158728,
-0.44672652
],
[
-0.07231979,
0.50516684,
0.60241719
],
[
-1.6464966,
0.90634084,
0.05779478
],
[
-0.54084681,
-0.75497141,
0.87099556
],
[
-0.37542826,
-0.57359479,
-0.88098967
],
[
-0.66254771,
-0.54286576,
0.73405852
],
[
-0.57364233,
-0.55669353,
-0.60024583
],
[
1.82035232,
1.02631016,
-0.70592535
],
[
0.94165454,
0.2258438,
0.84535864
],
[
0.69139664,
-0.05630215,
-0.03391079
],
[
0.08601421,
-0.23307707,
0.4538725
],
[
-0.04298862,
0.35188186,
0.28615463
],
[
0.36990185,
-0.09661056,
0.64455155
],
[
0.38713804,
0.75975021,
-0.66960581
],
[
0.21176703,
0.15380981,
-0.27524743
],
[
-0.57548567,
-0.29185471,
0.13083589
],
[
0.15187077,
0.19811255,
0.33009109
],
[
-0.42009557,
1.04525625,
0.65612258
],
[
1.0382376,
-1.93255257,
-0.53114138
],
[
1.36744164,
0.1458501,
-0.6444896
],
[
0.7629934,
0.19943797,
-1.27446736
],
[
-0.390961,
-0.70507447,
0.0880579
],
[
-0.36004353,
-0.60352661,
0.57378806
],
[
-0.27990726,
-0.27337066,
-0.23007784
],
[
-0.1034032,
0.02366577,
-0.10064494
],
[
0.55140637,
0.77239995,
-1.11867187
],
[
-0.69839722,
0.43487958,
-0.77968013
],
[
-0.06845039,
0.25910411,
-0.49534328
],
[
0.36593319,
0.33757991,
-0.21353488
],
[
0.08990247,
-0.11187399,
-0.0682661
],
[
0.10627924,
0.20684384,
0.13444442
],
[
0.55654316,
-0.19069811,
1.40620119
],
[
-0.09809903,
0.8187622,
-0.4244327
],
[
0.10511716,
-0.10781734,
0.0313747
],
[
0.20661361,
0.12362167,
-0.94810639
],
[
-0.19533506,
-0.34181619,
0.5141914
],
[
0.84402982,
-0.60942452,
-0.468073
],
[
0.20957058,
0.41493231,
0.41388982
],
[
-0.42509837,
0.08868126,
0.2643461
],
[
1.4022028,
-1.16051219,
-0.47488166
],
[
-0.30208853,
0.37249037,
0.53824163
],
[
0.08088008,
0.49342263,
0.26781287
],
[
0.74383327,
-0.08877705,
-0.11564048
],
[
-0.60047769,
-0.33469112,
-0.53239111
],
[
-0.20094857,
-0.07939006,
0.64382004
],
[
-1.15645927,
0.75641818,
-0.03460456
],
[
0.71306697,
-0.72112103,
-0.72060189
],
[
0.17286753,
0.31468873,
-0.24425388
],
[
-0.49268575,
0.40278645,
-1.50545672
],
[
0.07011372,
-1.36347323,
0.09417168
],
[
-0.98901171,
-0.17175123,
-0.70281379
],
[
-0.76079994,
-0.8640989,
0.46265126
],
[
0.04255159,
-0.2283419,
-0.7373468
],
[
0.41005548,
0.29728696,
-0.01118751
],
[
0.75637791,
-0.3886026,
0.43836352
],
[
0.30223758,
0.53035914,
-0.7938675
],
[
-0.70973777,
0.58056956,
-0.24940565
],
[
0.10185266,
-0.12376848,
0.25044429
],
[
0.95769059,
0.58286728,
0.85350748
],
[
-0.06909384,
-0.30942269,
0.25424351
],
[
0.03430875,
0.32854717,
-0.21435578
],
[
0.06312659,
-0.02152852,
-1.00718221
],
[
-0.73926018,
-0.24995725,
-0.01172153
],
[
-0.26016312,
-0.12917756,
-0.56349112
],
[
-0.28013572,
-0.43338957,
0.9297527
],
[
0.19379415,
-0.00006521,
0.02006085
],
[
0.61169333,
-0.80728984,
-0.20115828
],
[
-0.14454908,
-0.488877,
-0.21067484
],
[
-0.15380931,
-0.08051485,
0.01317973
],
[
0.34859284,
0.35166836,
-0.27935468
],
[
-0.54461809,
1.25008918,
0.57628322
],
[
0.09727211,
0.3415727,
-0.55662939
],
[
0.09671178,
-0.18122374,
-0.096666
]
] |
[
[
0.041518985938507086,
-0.0020462186050143618,
0.004815772100174189
],
[
-0.0020462186050143618,
0.023454449342318103,
0.007084244247886107
],
[
0.004815772100174189,
0.007084244247886107,
0.02830774563253445
]
] | true
| null | null | null | null | null | 2.763645
| 0.995139
| null |
CO_8985662178693680524604605
|
8985662178693680524604605055154959815609217574107120483542054199416148785241543325590755065234922989590423002655016465638929233625886085779715878734246941
|
1390911624107087298912272254113001216057756764182410626707237604897689322154422203466489974165064996842410628564754067167053444162496739050435051645467619
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.15994157,
1.45957067,
8.4967647
],
[
1.05774537,
10.29710799,
6.43620858
],
[
1.87394107,
5.69215526,
4.00120457
],
[
2.24065429,
7.02890284,
0.92143489
],
[
11.27753189,
5.0484079,
10.18032762
],
[
9.29298018,
8.46506325,
4.65844497
],
[
7.67041125,
0.42900456,
8.26916432
],
[
5.9766923,
2.67457315,
6.30992125
],
[
9.6218306,
2.43170485,
0.08595651
],
[
9.75646373,
0.71160243,
5.3410749
],
[
1.32402947,
10.08406507,
9.73176157
],
[
6.01984384,
6.34716307,
4.43545856
],
[
4.60990589,
10.74007803,
6.07456568
],
[
5.97765202,
2.6311054,
10.22079644
],
[
5.20504461,
6.51672136,
9.57365984
],
[
10.86270173,
6.03437399,
6.93180156
],
[
7.21139358,
4.90113552,
1.18261039
],
[
3.94365305,
0.9467101,
3.09181333
],
[
8.55268317,
7.89888865,
8.33636091
],
[
10.17190897,
5.95967452,
1.96198268
],
[
2.53891662,
2.14561929,
6.04563352
],
[
4.0729732,
9.55067818,
0.26879043
],
[
0.74171751,
2.749488,
3.15703982
],
[
9.46326616,
10.45374413,
11.11497152
],
[
2.80152293,
7.59248128,
6.72691127
],
[
2.61616728,
1.14258501,
0.11898782
],
[
2.91479079,
4.32284656,
8.49211845
],
[
3.60360666,
4.22419483,
0.65332083
],
[
7.17881546,
8.18278681,
0.3937786
],
[
7.48406053,
11.01916578,
2.33160271
],
[
3.40637651,
8.45105155,
3.80397294
],
[
8.59035733,
3.76245172,
4.66122808
],
[
0.91065833,
5.30908025,
8.3644045
],
[
7.72404694,
7.27373104,
4.6521258
],
[
6.21130238,
0.37781028,
6.79542288
],
[
10.58701863,
10.16800583,
5.31340259
],
[
3.68107836,
8.24911193,
1.78881026
],
[
0.17317366,
4.78566088,
3.18432999
],
[
10.39670222,
2.24207807,
4.18396926
],
[
3.53874452,
6.28404161,
8.08891876
],
[
9.7036448,
7.63006026,
6.52884885
],
[
7.99092641,
9.90798843,
8.11480825
],
[
1.04561198,
6.56169118,
5.8533503
],
[
8.45770766,
8.64538111,
10.30102745
],
[
9.37112315,
1.24740636,
7.30464961
],
[
1.80927279,
8.97731282,
7.89466499
],
[
3.76540511,
6.17382603,
11.2460457
],
[
2.86066488,
0.11067805,
6.73093371
],
[
9.88058146,
4.41562539,
0.56993998
],
[
2.12700461,
3.8214251,
4.91333212
],
[
1.9690445,
4.22902417,
10.57191566
],
[
3.96462417,
2.2329128,
10.62465891
],
[
8.84400083,
0.76471593,
1.15995876
],
[
5.49636045,
3.69991929,
0.76266936
],
[
8.46656601,
9.56620805,
1.20439236
],
[
11.20732866,
9.64366853,
11.06208823
],
[
2.70936371,
5.20925739,
2.14313631
],
[
2.30044373,
8.59778623,
11.01950011
],
[
6.70139961,
4.36237038,
5.29586252
],
[
10.16934826,
7.51826716,
3.29832805
],
[
8.3850466,
10.3333323,
3.98247693
],
[
1.04750028,
0.85445821,
10.16487196
],
[
3.11776548,
10.9000718,
10.33909032
],
[
9.9813057,
6.35976821,
8.83322246
],
[
9.84069056,
4.6232853,
5.93288239
],
[
8.3176079,
6.73530907,
1.39155971
],
[
6.06243604,
9.80028859,
1.27181372
],
[
6.04344828,
5.56702388,
2.65880887
],
[
5.36560859,
8.05671949,
3.90090031
],
[
1.99238689,
9.02356979,
5.28717366
],
[
9.50393155,
0.79309294,
9.92009757
],
[
6.56090366,
6.17976623,
11.1516889
],
[
4.3260168,
8.95127559,
6.67472158
],
[
0.14033779,
10.74547645,
8.30718868
],
[
4.89104893,
4.49630539,
9.42491801
],
[
1.98118321,
1.36896859,
4.14585529
],
[
1.63433546,
2.6709571,
7.90508716
],
[
0.19659672,
6.47408021,
0.40375088
],
[
3.25568826,
11.07981864,
1.57324028
],
[
5.93347368,
0.82145568,
2.79291111
],
[
4.47769162,
1.68791596,
5.11008348
],
[
6.77842991,
6.95751862,
8.22230881
],
[
6.66445678,
0.77086663,
9.9876839
],
[
3.56221652,
6.57904545,
4.98490452
],
[
0.35428288,
1.0254498,
6.41258262
],
[
1.77562289,
7.43434397,
2.9811576
],
[
8.68335142,
4.57295977,
2.88189759
],
[
10.60665183,
3.20366263,
9.59922678
],
[
2.89299398,
2.42385642,
1.81178908
],
[
7.71058743,
3.27176444,
11.18674706
],
[
11.3232447,
2.31676678,
1.38788713
],
[
4.03920604,
10.47582271,
4.13910107
],
[
7.85948288,
1.9500615,
5.25941116
],
[
5.37129093,
8.33082269,
10.46098734
],
[
6.59822581,
2.5990166,
8.2047343
],
[
4.03386993,
3.37205171,
7.02923343
]
] |
[
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_2344"
] | 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_4527652590985633504856624
|
4527652590985633504856624412358518260624476254306124889429473702846681500624247253318702482839979867979521839261304548551146875656881530466617987440501615
| 2025-04-16T17:52:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.451992
|
[
[
0.5457152,
0.69870123,
-0.42492234
],
[
-0.54930321,
-0.86128797,
1.40352368
],
[
0.02165968,
0.02926697,
0.48048738
],
[
0.62573092,
-0.63255871,
0.46662705
],
[
0.81590758,
-0.93132519,
-0.40573631
],
[
0.30328393,
-1.19857382,
0.08417458
],
[
1.25477591,
1.57576095,
0.69368093
],
[
-0.65313535,
-0.79432673,
0.56728282
],
[
0.64542634,
-0.1545693,
-1.57425106
],
[
0.61674828,
0.51000863,
-0.66267598
],
[
-0.12838488,
0.09450207,
-0.65318405
],
[
-0.51844709,
-0.93086105,
-0.51178081
],
[
-0.74281642,
0.97006086,
-0.54790862
],
[
-0.23678795,
-0.58288224,
-0.30386532
],
[
0.05548876,
0.56241507,
0.60694547
],
[
0.1492558,
0.6766368,
-0.38850478
],
[
0.55929302,
-0.04600016,
-0.8404267
],
[
-0.49633474,
1.36986678,
0.56395837
],
[
0.40252223,
-0.39203996,
-0.03259521
],
[
-0.14372124,
0.79928498,
1.12770853
],
[
-0.16029661,
0.07931008,
-0.08946058
],
[
-0.61949861,
-0.36551851,
0.38269572
],
[
-0.67498612,
0.70983155,
1.08378752
],
[
-0.3782879,
-0.52503282,
0.30091565
],
[
-0.80490732,
-0.58101751,
0.25670546
],
[
-1.47905376,
-1.23145416,
-0.75635243
],
[
-0.74341217,
-0.35843921,
-0.28418389
],
[
0.25554122,
0.6470706,
-0.38173211
],
[
0.30342753,
0.17331092,
-0.59496128
],
[
-0.09186996,
-0.69046185,
-0.17351289
],
[
-1.53941539,
-0.43627058,
0.45063121
],
[
0.86927536,
0.18309721,
-0.05170565
],
[
0.65267198,
-0.08813109,
-0.27621006
],
[
-1.06067946,
-0.4971836,
0.27437232
],
[
-0.5524031,
-0.09536908,
-0.41181717
],
[
0.49095691,
0.96666314,
0.23720945
],
[
-0.125815,
-0.06805538,
-0.0244374
],
[
-0.82281067,
-0.36263178,
-0.17199074
],
[
0.41146277,
-0.47806615,
-0.23377223
],
[
0.18273838,
-0.47898872,
0.698352
],
[
0.33447637,
0.46535381,
0.39282721
],
[
0.10877217,
-1.04513496,
-0.19302307
],
[
0.29421362,
0.22795031,
-0.62130563
],
[
0.14480155,
-0.15126759,
-0.09461771
],
[
-0.70993886,
0.03516329,
-0.17598658
],
[
0.06614314,
0.39469903,
0.01838585
],
[
0.38098081,
-0.29316396,
-0.5475477
],
[
0.99615532,
-0.06810492,
0.02893941
],
[
-0.38888721,
0.21811043,
0.34415773
],
[
0.20366005,
-0.37860582,
-0.01751316
],
[
1.90839168,
0.08903948,
0.63742084
],
[
0.54195746,
-0.08472662,
-0.29190293
],
[
0.25702513,
0.04031853,
0.35413179
],
[
-0.35381347,
0.07943347,
-0.27564121
],
[
0.79402422,
0.61162145,
0.08763196
],
[
-0.73998227,
0.22360819,
0.65854723
],
[
-0.15021506,
0.42847967,
0.55910731
],
[
-0.47611984,
0.72209358,
0.127584
],
[
0.13770198,
0.86715485,
-0.00693252
],
[
-0.09295319,
0.25514468,
0.0969354
],
[
-0.0844838,
0.67715915,
-1.04579636
],
[
0.86316452,
-0.18220931,
1.00725151
],
[
0.0084664,
0.97726682,
-0.84276384
],
[
-0.87558458,
0.70545574,
-0.2780123
],
[
-0.57233387,
-0.36314061,
0.24500845
],
[
0.28704554,
-0.79474838,
-0.12244136
],
[
-0.88863542,
0.8127734,
0.78228225
],
[
-0.21495137,
0.8033926,
1.05270407
],
[
1.23463445,
-0.14661167,
-0.13814516
],
[
0.1259618,
0.28852928,
-0.31212741
],
[
0.25561988,
0.00964536,
0.75052152
],
[
0.29488882,
-0.13468472,
0.1095722
],
[
0.34461378,
-0.83415099,
0.40232796
],
[
0.13541598,
-0.21140046,
-0.74453582
],
[
-0.32170385,
-0.25028083,
-0.68518588
],
[
0.25957263,
0.47392573,
-1.15332536
],
[
0.59487788,
0.25129119,
-0.29702965
],
[
0.2801201,
0.33009942,
-0.07397123
],
[
0.1001704,
0.1944193,
-0.13737074
],
[
1.60972776,
-0.45547139,
-0.67982552
],
[
-0.41073805,
-0.248419,
0.44857988
],
[
-0.43065488,
-0.91095819,
-0.04039377
],
[
-0.40452051,
0.29324343,
-0.01652885
],
[
0.73441923,
-0.18792011,
0.259136
],
[
-0.14639521,
-0.12546754,
-0.25318588
],
[
-0.05516536,
0.57847587,
-1.14430408
],
[
-0.49937831,
-0.04280279,
-0.45477021
],
[
-1.0248739,
-0.69142802,
0.34187748
],
[
-0.89172009,
-0.46810502,
0.40126482
],
[
-0.1803294,
0.31852243,
-0.39820984
],
[
0.61548452,
-0.14277685,
0.87860906
],
[
-0.06223596,
-0.08470324,
0.53590516
],
[
-0.31962083,
-0.5177601,
-0.13070454
],
[
-0.12382347,
-0.8372536,
-0.43467568
],
[
-0.28675341,
0.08777432,
0.31369403
],
[
0.12998478,
0.83641412,
0.87084822
]
] |
[
[
0.03916742000558345,
-0.0018505071360482058,
-0.0053193810778143155
],
[
-0.0018505071360482058,
0.025902881680596297,
0.006474466401101539
],
[
-0.0053193810778143155,
0.006474466401101539,
0.03000711513066163
]
] | true
| null | null | null | null | null | 2.130417
| 0.919131
| null |
CO_2808004048013331419788683
|
2808004048013331419788683314655218185334794021231606181037904892819161898630580387059597027704508068465017066898316248371242774711153540740295560841153785
|
11713335346973889708331145859323513906883115412206116719060165553354184062038010243977166994519056683319498047856761590078101757477374236846125095398613740
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12345067,
1.33447849,
8.55725295
],
[
1.01726862,
10.37481919,
6.35945065
],
[
1.95608202,
5.57920632,
3.9441937
],
[
2.19554013,
7.16071741,
0.9229279
],
[
11.16192118,
5.06397969,
10.18862629
],
[
9.34120702,
8.58329562,
4.58529301
],
[
7.40135821,
0.46321584,
8.31443857
],
[
5.94399011,
2.69861639,
6.26338546
],
[
9.62558691,
2.36766649,
0.16694943
],
[
9.57558813,
0.66640035,
5.51926121
],
[
1.54533209,
9.91634024,
9.70184555
],
[
6.02227119,
6.61057389,
4.43158816
],
[
4.54334954,
10.8215,
5.97498516
],
[
6.07517725,
2.78003235,
10.26373158
],
[
5.15542627,
6.52421756,
9.60143899
],
[
10.86106359,
5.9666056,
7.04216691
],
[
7.15151815,
4.88786487,
1.36438511
],
[
3.95365308,
0.92308764,
3.05521639
],
[
8.42419949,
8.09737468,
8.30481106
],
[
10.23029173,
5.80354605,
1.97816966
],
[
2.37174762,
2.15203295,
6.03691974
],
[
4.34379977,
9.6443363,
0.22066374
],
[
0.78964762,
2.5376144,
3.05955085
],
[
9.58721995,
10.34728362,
11.22094701
],
[
2.86586549,
7.62645395,
6.64873986
],
[
2.6584785,
1.23569466,
0.01315044
],
[
2.76296076,
4.28023589,
8.57556037
],
[
3.56070278,
4.20610573,
0.50797889
],
[
7.28177502,
8.09934024,
0.45073181
],
[
7.45996155,
11.00410042,
2.36220927
],
[
3.48102091,
8.54719072,
3.70078804
],
[
8.67109216,
3.73676333,
4.7424775
],
[
0.95987085,
5.29951131,
8.40330938
],
[
7.72841584,
7.50879249,
4.68649479
],
[
6.02534399,
0.47117802,
6.89827583
],
[
10.5268578,
10.03877745,
5.45689215
],
[
3.51619407,
8.5889673,
1.6903858
],
[
0.37642105,
4.65890665,
2.95286318
],
[
10.206574,
2.22799748,
4.25037176
],
[
3.65900986,
6.31438974,
8.01709269
],
[
9.58415825,
7.59133563,
6.58820233
],
[
7.91370883,
9.95339637,
7.92949373
],
[
1.22639117,
6.36607368,
5.98052622
],
[
8.53692139,
8.80123914,
10.29852475
],
[
9.29125276,
1.02016456,
7.4774639
],
[
1.82295877,
8.84750041,
7.86322311
],
[
3.64454486,
6.19631077,
11.23989013
],
[
2.76427986,
0.14132867,
6.64776506
],
[
9.98951849,
4.40825212,
0.42750962
],
[
1.91193846,
3.65388505,
4.71860489
],
[
1.79835858,
4.08000024,
10.42899575
],
[
4.01243351,
2.32049307,
10.57011709
],
[
8.73150393,
0.62798784,
1.14884277
],
[
5.48756577,
3.75124227,
0.85022254
],
[
8.60911759,
9.38020843,
1.48701413
],
[
0.06748696,
9.65963822,
10.99410821
],
[
2.82021759,
5.21753782,
2.05913188
],
[
2.56946891,
8.39381511,
10.67521782
],
[
6.71290375,
4.29207414,
5.34632491
],
[
10.25465491,
7.32578489,
3.37464697
],
[
8.34095946,
10.50040568,
4.24564088
],
[
1.12393793,
0.80316695,
10.03126324
],
[
3.30742942,
10.80354958,
10.30043491
],
[
10.0269238,
6.20952692,
8.95642408
],
[
9.96952002,
4.67849839,
5.89098979
],
[
8.36451677,
6.67465779,
1.41531529
],
[
6.25666284,
9.77071721,
1.13181185
],
[
6.06613967,
5.47909931,
2.83452568
],
[
5.35837162,
8.15576877,
3.53416943
],
[
2.03147712,
9.01408028,
5.24076714
],
[
9.55063139,
0.68760576,
10.00552137
],
[
6.5266491,
6.14674818,
11.12821339
],
[
4.43946095,
8.93131077,
6.29372724
],
[
0.1590558,
10.63016133,
8.28961609
],
[
4.75966749,
4.49035828,
9.67876057
],
[
1.84858101,
1.12834784,
4.13187701
],
[
1.5341377,
2.68323527,
7.87207341
],
[
0.3033127,
6.37551323,
0.49183893
],
[
3.41687979,
11.24973732,
1.38910233
],
[
5.85686326,
0.8806757,
2.71775381
],
[
4.53508248,
1.64983711,
4.9862175
],
[
6.73327553,
7.24094955,
8.40029187
],
[
6.57613794,
0.8162894,
10.07910023
],
[
3.66104023,
6.65260222,
4.81875484
],
[
0.26331576,
1.0372689,
6.35854723
],
[
1.79661417,
7.36393998,
3.06483937
],
[
8.76675708,
4.45759186,
2.87648909
],
[
10.68225517,
3.10160093,
9.69192177
],
[
2.86737436,
2.48926191,
1.73105323
],
[
7.73673093,
3.12923291,
0.10816946
],
[
11.23940681,
2.02591137,
1.32072872
],
[
4.07601563,
10.49965793,
4.00181229
],
[
7.891467,
2.01124334,
5.46142227
],
[
5.50857665,
8.41350847,
10.52315361
],
[
6.6901258,
2.67754002,
8.1885531
],
[
3.93305018,
3.19146251,
6.92880534
]
] |
[
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_3105"
] | 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_4536199116235018443119303
|
4536199116235018443119303546035560054330289452555257540965464258782741649245336405746798437848735737100785225843439293550781771504004627932741783001045014
| 2025-04-16T18:22:38
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.89449
|
[
[
-0.05921627,
0.06297513,
-0.13282246
],
[
0.55995819,
0.75307463,
-1.23586395
],
[
0.80805733,
1.70689818,
-1.07947867
],
[
0.35229249,
0.82916745,
1.8758416
],
[
-1.54489856,
-0.05927113,
-0.88574624
],
[
0.49953759,
0.49357523,
0.01741807
],
[
0.00987689,
-0.72959867,
-0.72704351
],
[
-0.0730765,
0.30796961,
-0.47934385
],
[
-2.04750489,
0.37798138,
-0.01092778
],
[
0.75953942,
0.67455672,
-0.43116815
],
[
-0.5012894,
0.15020063,
-0.29184467
],
[
0.88818864,
-0.20978076,
0.43911477
],
[
1.04872686,
1.15814483,
0.32484003
],
[
-0.36420991,
-1.16136961,
0.07810325
],
[
0.49374314,
0.93359446,
-0.68212214
],
[
-0.84604784,
-1.17140788,
1.30156878
],
[
0.58203348,
-0.11231376,
0.02611213
],
[
-0.74450798,
0.61678575,
-0.0882602
],
[
0.23719317,
-0.69863887,
0.088463
],
[
-1.73775001,
0.07763549,
-0.0235462
],
[
-1.27864401,
-0.75370218,
0.2119118
],
[
-0.00831352,
-0.40809201,
-0.24322277
],
[
-0.08597169,
-0.56599595,
-0.42250256
],
[
0.59941961,
0.09083281,
-0.794845
],
[
0.24293383,
-0.375687,
-0.448156
],
[
-0.03587909,
-0.20282549,
-0.50574672
],
[
0.90787647,
-0.30365037,
0.18036946
],
[
-0.28471545,
-0.67905799,
0.21985721
],
[
1.19865008,
-0.17725008,
-0.3668669
],
[
1.05077566,
-0.03494112,
1.85790503
],
[
-0.06155913,
-0.61721968,
0.19437752
],
[
-0.3248573,
1.77413176,
-0.0297178
],
[
-0.39142517,
0.27374168,
0.20551818
],
[
-0.52382222,
-0.59009497,
0.16361952
],
[
-0.69366811,
0.01562106,
0.08274135
],
[
-0.75628218,
0.38296958,
0.17906978
],
[
0.04618199,
-0.12062798,
-1.6669828
],
[
0.49623678,
-0.46531919,
0.15664079
],
[
0.85037241,
-0.86027336,
-0.50346713
],
[
-0.35833756,
-0.43091829,
-0.26350723
],
[
0.01579282,
0.29713169,
-0.57089375
],
[
-0.01735714,
1.59975663,
-0.33476505
],
[
-0.01205016,
0.27937318,
1.06207832
],
[
0.04603662,
0.09806274,
1.10011348
],
[
0.40697785,
-0.29419957,
-0.10548765
],
[
-0.82013517,
0.28144408,
0.96041453
],
[
-0.77594335,
-0.05627266,
0.27581758
],
[
-0.81065181,
0.35477778,
-0.37018604
],
[
0.40052787,
1.00878037,
-0.24226321
],
[
0.04126229,
-1.56345878,
0.86852088
],
[
-0.21380157,
0.67358016,
-0.1905887
],
[
-0.10355997,
0.55229437,
0.0832991
],
[
0.71045164,
-0.23819673,
-0.09911788
],
[
0.63162811,
0.02025306,
0.15431379
],
[
-0.71774596,
-0.65566906,
0.22433845
],
[
0.48682635,
0.00502465,
-0.37910872
],
[
-0.05927309,
0.0302805,
-0.86774756
],
[
-0.24415227,
-1.06601899,
0.77717607
],
[
0.5560391,
0.00327593,
-0.24465572
],
[
-0.17090498,
0.06482818,
0.20616752
],
[
0.76742439,
-0.32718759,
-0.13760312
],
[
1.5476755,
0.27916706,
0.10395106
],
[
-0.28090251,
0.28510061,
0.20286534
],
[
0.54367805,
0.1818462,
-0.48677815
],
[
0.81767917,
0.5553977,
0.47872572
],
[
0.11274706,
0.61052752,
-0.70781046
],
[
-0.54575142,
-0.58444723,
-0.09045503
],
[
-0.73208355,
0.09511026,
0.19196401
],
[
-0.8354982,
-0.18053548,
-0.27661235
],
[
1.08683839,
-0.83087846,
-0.37094398
],
[
0.76595272,
-0.14450337,
-0.31509807
],
[
0.20619287,
0.27434738,
0.66340216
],
[
-0.18424315,
-0.46842566,
0.56313729
],
[
-0.58882494,
0.3216375,
-0.48584498
],
[
-0.5513518,
1.06104971,
-0.27316059
],
[
0.83446126,
0.12093167,
0.02939975
],
[
0.26429214,
-0.16002135,
0.31270615
],
[
1.36297012,
1.04036065,
0.22056439
],
[
-0.22961894,
0.65467653,
0.94849182
],
[
-0.42622104,
0.78859433,
0.33343783
],
[
0.32564579,
-0.14520536,
-0.22831222
],
[
-1.16700221,
-0.09786875,
0.19609613
],
[
-0.14596472,
-0.37156531,
1.20624671
],
[
-0.44552542,
0.13183205,
-0.11573239
],
[
-0.14648938,
-0.70047058,
0.46715965
],
[
-0.38636073,
0.28665507,
-1.48295052
],
[
-0.44008835,
-0.48355792,
0.16906669
],
[
0.3701904,
-1.09441076,
-0.49507613
],
[
0.06583766,
-0.82007382,
0.32818786
],
[
0.49623675,
0.19080198,
0.14158662
],
[
0.98748818,
-0.11379814,
1.28225409
],
[
-0.39089482,
0.02296917,
-0.81867158
],
[
-1.07382113,
-0.71687335,
0.70971663
],
[
0.29014831,
-1.21339786,
-0.34542412
],
[
-0.08327713,
0.28582262,
-0.80332881
],
[
-0.42929877,
-0.02474361,
0.18172514
]
] |
[
[
0.02225421389072363,
-0.005833668441206604,
0.005477323333814559
],
[
-0.005833668441206604,
0.01673738852624756,
0.00412204153041652
],
[
0.005477323333814559,
0.00412204153041652,
0.017315412377037227
]
] | true
| null | null | null | null | null | 2.175255
| 1.018868
| null |
CO_1213430142015698001974751
|
12134301420156980019747514643286269837011520868171714247120131395227689990739587019279973547337115749996976573741541032532806850952497535380140537329810133
|
8870097753623914041327571456676954347298903891161381074664356356119556520007947324097751916222307624474047644127467737535808983620797268123099118771702854
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07380262,
1.59991061,
8.91658144
],
[
1.03018351,
10.423684,
6.50934367
],
[
1.97585707,
5.58601606,
4.16973481
],
[
2.32987915,
7.01316382,
0.99863604
],
[
11.05759018,
5.3631545,
10.26405516
],
[
9.15051911,
8.59282649,
4.85039567
],
[
7.50140721,
0.14778742,
7.77852089
],
[
5.85481159,
2.50781371,
6.18425024
],
[
9.7735189,
2.58548345,
0.19999207
],
[
9.64663495,
0.587212,
5.31132849
],
[
1.35127364,
9.99371972,
9.86002036
],
[
5.89139301,
6.53344604,
4.54070975
],
[
4.50893093,
10.23595424,
5.93936641
],
[
6.29193536,
2.78035615,
10.02664509
],
[
5.2779931,
6.33244768,
9.57500522
],
[
10.88915555,
5.99216812,
6.95467921
],
[
7.357596,
5.01260165,
1.26397888
],
[
3.93423956,
0.95963089,
2.94862061
],
[
8.34064224,
7.80571363,
8.23314712
],
[
10.24442127,
6.083745,
2.18843491
],
[
2.56518192,
2.07481764,
5.83139193
],
[
4.18660848,
9.59355317,
0.21081542
],
[
0.43900527,
2.82676981,
3.4369314
],
[
9.05214666,
10.64876774,
10.85151436
],
[
2.81620308,
7.59432539,
7.00967183
],
[
3.09325819,
1.26116814,
11.08361676
],
[
2.77501495,
4.13340276,
8.49493951
],
[
3.78400064,
4.2465324,
0.70643196
],
[
7.17320336,
8.15699554,
0.34629759
],
[
7.39642611,
11.01636092,
2.12682006
],
[
3.35697298,
8.56126089,
3.808667
],
[
8.51059695,
3.7885737,
4.77284444
],
[
1.02801345,
5.32245071,
8.5597408
],
[
7.62178822,
7.41507229,
4.94752754
],
[
5.95908901,
0.23824131,
6.41514389
],
[
10.63904404,
10.02091664,
5.49849233
],
[
3.75375391,
8.34239209,
1.88729488
],
[
0.19292606,
4.91210717,
3.2291932
],
[
10.03591652,
2.46064154,
4.39379912
],
[
3.63804623,
6.14300693,
8.22076675
],
[
9.81943598,
7.60675379,
6.68873238
],
[
7.85523974,
9.43143239,
7.28780891
],
[
1.18976296,
6.38567504,
5.87315323
],
[
8.23936636,
8.67301887,
10.01853789
],
[
9.27368629,
0.85811765,
7.21538294
],
[
1.66112633,
8.81042831,
8.02826634
],
[
3.63436548,
6.09249549,
11.0833044
],
[
2.98849122,
0.10594003,
6.60875912
],
[
9.71489595,
4.67923413,
0.51170428
],
[
1.82002159,
3.77697451,
4.8532242
],
[
2.78288502,
3.25982672,
10.32944049
],
[
5.00097265,
1.43453542,
10.56491411
],
[
8.47677201,
0.8717454,
0.97830312
],
[
5.61748072,
3.93942045,
0.99140144
],
[
8.58992669,
9.59281018,
1.14006498
],
[
10.86869971,
9.85111103,
10.6765998
],
[
2.90999001,
5.23809291,
2.24746221
],
[
2.31169873,
8.62813866,
11.05162891
],
[
6.43744566,
4.36330801,
5.39704481
],
[
10.14693875,
7.57959924,
3.51921521
],
[
8.36860051,
10.62785928,
4.08672161
],
[
1.07712966,
0.84302533,
10.43219657
],
[
3.30119465,
10.72713832,
10.04635284
],
[
9.84590261,
6.24728129,
8.96799404
],
[
9.65409489,
4.69776271,
6.09376451
],
[
8.39233547,
6.83075159,
1.45243634
],
[
6.10589506,
9.80268196,
1.11579901
],
[
6.25088035,
5.97891255,
2.75144676
],
[
5.27246598,
8.5730554,
4.59056725
],
[
2.18746556,
9.07426466,
5.49907059
],
[
9.75124058,
1.18503355,
10.04611753
],
[
6.68587586,
6.14282985,
11.01780045
],
[
4.39098667,
8.73614588,
7.1583484
],
[
0.49055688,
11.04141044,
8.30760946
],
[
5.11411374,
4.25795293,
9.55986871
],
[
1.9250795,
1.49950915,
3.7128676
],
[
1.47922699,
2.71353797,
7.72138755
],
[
0.36415194,
6.30465369,
0.61773494
],
[
3.44899726,
11.18286272,
1.23319355
],
[
5.85744322,
0.75268485,
2.60279977
],
[
4.36624713,
1.95982496,
4.82923025
],
[
6.81707252,
6.64200886,
8.26982359
],
[
7.51362635,
11.23049669,
9.62812745
],
[
3.75128396,
6.55463321,
4.93768839
],
[
0.47449837,
1.00823262,
5.76978002
],
[
1.77913086,
7.37607042,
3.19616269
],
[
8.75576775,
4.68949825,
2.96051006
],
[
10.96136048,
3.42359108,
10.0040151
],
[
3.26961953,
2.44202471,
1.46340187
],
[
7.78634564,
3.25359774,
11.2250849
],
[
11.05650061,
2.4114049,
1.62096647
],
[
3.78659103,
10.57303388,
4.04663663
],
[
7.76769052,
2.0314215,
5.25315657
],
[
5.34214679,
8.32304767,
10.48936628
],
[
6.68310035,
2.15808973,
8.12763115
],
[
3.98594582,
3.20239813,
7.03664806
]
] |
[
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_5791"
] | 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_4552210934749359111284951
|
4552210934749359111284951506399229907323718336675744680210915436933105059697413147607587659241819749506768393421984155322881438861945599271016320095866218
| 2025-04-16T16:33:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.298959
|
[
[
0.01654474,
1.02499013,
-0.84150898
],
[
0.96389171,
1.61673879,
0.1150154
],
[
-0.72356834,
-0.82335222,
1.09096536
],
[
-1.04464194,
0.27203508,
0.75401187
],
[
-1.74370354,
-0.91182883,
0.51542534
],
[
-0.4788626,
-0.02579121,
0.15019132
],
[
-0.18067303,
-0.89639004,
-0.83291682
],
[
0.72852645,
0.17768366,
-0.81509426
],
[
0.95974855,
0.43039711,
-0.09684476
],
[
-0.20854851,
0.40069488,
-0.44475287
],
[
0.52359685,
2.13596737,
-0.79337591
],
[
1.00382835,
-0.68214253,
0.44755574
],
[
0.09779177,
0.25396899,
0.2348566
],
[
0.69219021,
0.35843209,
-0.35809613
],
[
-0.85627555,
0.35912837,
-2.08798119
],
[
-1.43692633,
-0.45729527,
-1.05731539
],
[
0.6303802,
-0.0045027,
0.83248723
],
[
-0.41426115,
0.86548199,
-0.43686595
],
[
1.72363259,
0.96080072,
0.11492178
],
[
0.88738497,
-0.66279103,
0.15040793
],
[
-0.31387219,
0.04050435,
-1.28191781
],
[
0.38450394,
0.63774338,
0.19933397
],
[
-0.64921207,
0.81227366,
-0.26308325
],
[
-0.32774691,
0.44040172,
0.51287939
],
[
-0.84457599,
-0.60387944,
-0.20277287
],
[
0.05935595,
0.13489589,
0.48329667
],
[
0.02344427,
-0.4707661,
-0.89834662
],
[
0.56663966,
-0.48683775,
0.57164475
],
[
0.15746269,
1.55910697,
-0.21785441
],
[
0.18634944,
-0.31562796,
0.9588274
],
[
-1.51503258,
-1.7306262,
-0.14155304
],
[
-0.2467948,
0.66642648,
0.13749455
],
[
1.1621853,
-0.80719173,
0.19855058
],
[
-0.33554232,
0.13993514,
-0.46882345
],
[
0.28149007,
0.24563156,
0.1972814
],
[
0.31134233,
-0.76683431,
0.50466825
],
[
-0.07604878,
0.13467873,
-0.38646257
],
[
0.63733598,
-0.04956743,
-0.01673029
],
[
-0.64625654,
0.05732287,
-0.37791258
],
[
0.64387166,
-0.385754,
0.24064775
],
[
-0.18323219,
0.28556398,
0.10320332
],
[
-0.22882929,
0.35453228,
-0.2202755
],
[
0.55181775,
0.61967045,
0.26034319
],
[
-0.02905997,
-0.23225213,
0.08969427
],
[
-0.76432047,
0.38783279,
0.84533794
],
[
-0.64200469,
0.25754289,
0.17574054
],
[
0.47410889,
-0.03838058,
-0.68291618
],
[
1.51967331,
-1.32386351,
0.5546217
],
[
-0.13012813,
-0.76527924,
-0.72372238
],
[
-0.25019615,
0.0819284,
-0.38056741
],
[
-0.06960346,
1.09699608,
0.09932183
],
[
0.55279814,
0.62426722,
0.466406
],
[
0.66207862,
0.27583893,
-1.0186834
],
[
-0.24727433,
-0.74251838,
0.6763677
],
[
-0.51323118,
-0.51481896,
-0.01848108
],
[
0.19845706,
-0.4809708,
0.18399957
],
[
-0.39061049,
0.65317208,
-0.1876994
],
[
0.3207177,
-1.32203355,
0.54261406
],
[
-0.44736164,
-0.77455229,
-0.14448188
],
[
-0.06794902,
0.79912724,
0.24193827
],
[
-1.13007716,
0.01589502,
-0.66201218
],
[
0.00046379,
-0.3021726,
0.27034768
],
[
-1.7296058,
0.24377749,
-1.27241787
],
[
-0.46158448,
0.07874251,
-0.14546984
],
[
0.25357276,
0.35449878,
0.09680514
],
[
-1.20513554,
0.97132556,
-0.42774571
],
[
0.07561089,
-0.20464998,
0.54753833
],
[
0.4831412,
-0.04063324,
-0.47860964
],
[
-0.08032994,
0.70605641,
0.01870563
],
[
0.90311909,
-0.38438803,
-0.4618076
],
[
0.0665344,
0.31373598,
-0.00259658
],
[
1.03486376,
-0.53932145,
1.45171259
],
[
0.56364038,
0.27181603,
-0.16773688
],
[
0.29197293,
-1.03872166,
-0.39044427
],
[
-0.37479878,
0.47080439,
-0.64385444
],
[
0.65592687,
-0.2709573,
-0.41046836
],
[
-0.04883028,
1.00738415,
0.59684937
],
[
0.40214021,
0.26223482,
-0.26748191
],
[
0.5371462,
-0.51210412,
0.98206062
],
[
0.06539952,
-0.07050102,
-0.29320906
],
[
-0.158366,
0.13630704,
0.24303112
],
[
-1.47932593,
-0.71928381,
0.43177913
],
[
0.51232522,
-0.23762019,
0.46070441
],
[
0.86382601,
0.43619881,
0.5763873
],
[
-0.98158291,
-0.59766771,
0.58525841
],
[
0.11043465,
0.18883613,
0.60856984
],
[
0.42495319,
-0.74489447,
0.03061021
],
[
-0.0057584,
-0.26650511,
0.75545313
],
[
0.23600325,
-0.18092097,
-0.3003448
],
[
-0.72472124,
-0.14034359,
0.29200459
],
[
-0.01963327,
-0.57213851,
-0.67218988
],
[
0.32287301,
-0.67467165,
0.51857351
],
[
-0.15223141,
0.42164713,
-0.07997109
],
[
-0.24408316,
-1.44643216,
0.0211294
],
[
0.02808477,
0.05201746,
0.83499649
],
[
0.05391538,
0.11157406,
0.16696514
]
] |
[
[
0.04635471112599074,
0.007304900850541734,
-0.007558035576598023
],
[
0.007304900850541734,
0.03772531130170889,
0.008266430222522443
],
[
-0.007558035576598023,
0.008266430222522443,
0.03085782124027858
]
] | true
| null | null | null | null | null | 2.337938
| 0.996823
| null |
CO_7932436062060282256787940
|
7932436062060282256787940643558214235643745572564698678569397743932747059264273516149403684205077852194824795219811114552761347595006328442986014419750036
|
915351376890338377594711792550145227563840612044814168542980812834608851603452839044539393111349895294019379752636680693326273366908199420393845103077644
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27017028,
1.41977947,
8.3805252
],
[
0.98110129,
10.18616528,
6.40796061
],
[
2.0018193,
5.71836958,
3.87830975
],
[
2.30519319,
7.11782656,
0.85116833
],
[
11.31807672,
5.14771368,
10.22201108
],
[
9.22715843,
8.44596922,
4.7523793
],
[
7.59713478,
0.43337709,
8.49402929
],
[
5.8670432,
2.63622375,
6.44356361
],
[
9.61127814,
2.43233239,
11.32914547
],
[
9.77644906,
0.6450625,
5.39287588
],
[
1.33236168,
9.60226548,
9.71888282
],
[
5.74656407,
6.52103916,
4.34253403
],
[
4.45717436,
10.79482412,
6.02022791
],
[
5.73795645,
2.51036728,
10.23699894
],
[
5.21633779,
6.54884698,
9.7598754
],
[
10.97559368,
6.02223811,
7.03893255
],
[
7.1288689,
4.74969341,
1.23445509
],
[
4.10267225,
1.23393541,
3.0570631
],
[
8.42492231,
7.8068578,
8.41283923
],
[
10.15207274,
5.76790011,
2.12746017
],
[
2.47594346,
2.1928966,
6.02846098
],
[
4.66212968,
10.07141007,
0.03675601
],
[
0.85761972,
2.65539381,
3.1972953
],
[
9.3914171,
10.30411792,
11.15897788
],
[
3.00636121,
7.58397312,
6.59194731
],
[
2.22617218,
1.23266265,
0.15506689
],
[
2.82240204,
4.32377978,
8.58791105
],
[
3.4716942,
4.17533275,
0.46159752
],
[
7.34644534,
7.98517077,
0.58567084
],
[
7.58013433,
11.0624211,
2.39028718
],
[
3.45652178,
9.073331,
3.25925991
],
[
8.71885041,
3.66906677,
4.82316498
],
[
0.95737732,
5.37490291,
8.41094754
],
[
7.45645664,
7.51598381,
4.88791495
],
[
5.98808643,
0.3828295,
6.8958257
],
[
10.61773689,
10.04646115,
5.37472979
],
[
3.56310578,
8.7928598,
1.2440604
],
[
0.19816099,
4.71735411,
3.20955127
],
[
10.47830014,
2.24700835,
4.28658826
],
[
3.51900505,
6.31675535,
8.12983067
],
[
9.66647073,
7.62982064,
6.65721244
],
[
8.00542234,
9.80354323,
8.29210111
],
[
1.12225096,
6.41076513,
5.7391925
],
[
8.54134739,
8.51395707,
10.42763552
],
[
9.41659623,
0.85934091,
7.34800826
],
[
1.78108135,
8.73329684,
7.74542886
],
[
3.77175861,
6.19877438,
11.2559756
],
[
2.70253924,
0.21095273,
6.5824476
],
[
9.95270493,
4.41381198,
0.4981905
],
[
2.13003051,
3.78089861,
4.74424242
],
[
1.89429382,
4.02536801,
10.44830878
],
[
3.70919162,
2.08207218,
10.51774601
],
[
8.82609606,
0.69483208,
1.25876786
],
[
5.44072318,
3.75089309,
0.63691746
],
[
8.74097544,
9.39958083,
1.50568863
],
[
11.25850594,
10.09322977,
11.07886401
],
[
2.79331976,
5.21606452,
2.04622616
],
[
1.62940642,
7.91124907,
10.47027372
],
[
6.83407953,
4.277562,
5.56529193
],
[
10.09043126,
7.18078363,
3.56420667
],
[
8.61533706,
10.52923826,
4.14345252
],
[
0.90311138,
1.12551376,
10.07110553
],
[
2.98236658,
10.55961335,
10.44475934
],
[
10.08958585,
6.41107125,
9.03440549
],
[
9.89624139,
4.59501388,
6.1607847
],
[
8.40687241,
6.4814604,
1.38036351
],
[
6.33598918,
9.8629793,
1.2088315
],
[
5.94303968,
5.48062676,
2.74025928
],
[
5.08184696,
8.07711858,
3.41508372
],
[
2.20344328,
9.16237844,
5.1190498
],
[
9.07055118,
0.67073379,
9.99343942
],
[
6.55358624,
6.17288285,
11.08665942
],
[
4.46936066,
8.89128131,
6.5997775
],
[
0.22025271,
10.723946,
8.3045941
],
[
4.64481926,
4.35231506,
9.68274676
],
[
2.04980313,
1.30147132,
4.04626106
],
[
1.60147613,
2.65121037,
7.80020339
],
[
0.33459643,
6.2076887,
0.69366639
],
[
3.54314968,
0.1523206,
1.36009483
],
[
6.06509044,
1.03509295,
2.70915287
],
[
4.51708367,
1.75863083,
5.09276287
],
[
6.79756722,
6.89854502,
8.39602935
],
[
6.02377916,
0.50569474,
10.0231293
],
[
3.69609602,
6.32144737,
4.93543347
],
[
0.45342733,
1.01981527,
6.20714024
],
[
1.98082633,
7.56459744,
2.83184148
],
[
8.51489187,
4.45424046,
2.91188023
],
[
10.49342656,
3.17053173,
9.55174101
],
[
2.84507938,
2.60956056,
1.8066577
],
[
7.71673439,
3.10574256,
11.16207039
],
[
0.20743151,
2.14459476,
1.36030477
],
[
4.20952442,
10.77108622,
3.98171491
],
[
8.03511812,
1.86582787,
5.33676526
],
[
5.51064611,
8.5450415,
10.42308331
],
[
6.64054463,
2.47128112,
8.31050982
],
[
4.0136434,
3.29596754,
7.11703983
]
] |
[
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_1012"
] | 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_4544172611315348875042099
|
454417261131534887504209965737227088587832536414562661707571511645099287555729265656480455453892592401056846519921075631559395425275270183489952549733676
| 2025-04-16T16:46:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.445607
|
[
[
0.20996439,
-0.62591094,
0.98189978
],
[
0.31843666,
1.70452787,
-0.3832348
],
[
-0.48617394,
-0.66689876,
0.14026195
],
[
-1.20592871,
0.49382084,
0.14770691
],
[
-1.94111094,
-0.41256148,
-0.47927024
],
[
0.91931654,
-0.10578561,
0.34469089
],
[
0.31981379,
-1.23226007,
1.28288285
],
[
-1.07769271,
-0.17033247,
0.03024955
],
[
0.07546856,
-0.34430147,
-1.07276203
],
[
-0.09196902,
1.03373973,
-0.1210907
],
[
-0.43924887,
-1.10813769,
1.33451966
],
[
0.51702352,
0.47082041,
-0.33087078
],
[
-0.90942311,
0.24125324,
-0.14893495
],
[
0.78131233,
0.08717728,
-1.11904013
],
[
0.16968633,
0.99275507,
1.30754477
],
[
0.03876659,
-0.50213639,
0.45413908
],
[
0.90613609,
-0.42844938,
-0.25606343
],
[
-0.00859189,
0.20294722,
0.18791724
],
[
0.64263406,
0.32728773,
-0.79252085
],
[
-0.2344264,
-1.3182813,
-0.13512872
],
[
-0.46457384,
0.04709984,
1.1138675
],
[
0.47406885,
-0.60556221,
-0.57104563
],
[
0.70733737,
0.61952109,
0.28558666
],
[
0.90506363,
0.27741318,
0.457861
],
[
-0.05396305,
-0.58483539,
-0.45178569
],
[
0.08074992,
-0.1031921,
-0.0698435
],
[
-1.08751573,
0.2587522,
0.52156165
],
[
-1.92954525,
0.18772438,
-0.21089291
],
[
-1.00473307,
0.34332438,
-0.22225899
],
[
0.65196971,
-0.12272294,
-0.84603139
],
[
-0.38107639,
-0.7936363,
0.10888221
],
[
0.63166603,
-0.76044387,
-0.50019106
],
[
1.0645601,
-0.37776545,
0.08826515
],
[
-0.23841489,
-0.06073778,
-0.14688044
],
[
-0.74387536,
0.01210244,
-0.85134339
],
[
-0.04734915,
-0.89069035,
0.21378678
],
[
0.0130835,
0.34877414,
-0.36902644
],
[
-0.30272718,
0.03229964,
0.14376796
],
[
-0.00386229,
0.48440455,
-0.36823843
],
[
0.3715009,
-0.21156743,
0.71515927
],
[
-0.61344529,
0.97372669,
-1.44115791
],
[
0.09231778,
-0.29019579,
0.09045508
],
[
1.06395047,
-0.42357424,
-0.49169573
],
[
-0.01579905,
0.54117537,
1.10580387
],
[
0.54714575,
0.48067548,
-0.38618091
],
[
0.52237303,
-0.52802214,
0.20743358
],
[
0.46485765,
-0.60673811,
0.11124776
],
[
0.21768061,
-0.38136943,
0.2857349
],
[
0.85735247,
1.18667537,
0.33247953
],
[
0.10928273,
0.19234595,
0.27832687
],
[
1.21808653,
-0.40162915,
0.28804075
],
[
0.0632717,
-0.11960321,
0.18453197
],
[
-0.81124836,
-0.94497254,
-0.19403115
],
[
0.18299214,
-0.16369553,
0.43645916
],
[
1.12527679,
-0.26724091,
-0.83684858
],
[
-0.55359672,
0.42690957,
-0.69728836
],
[
0.84669529,
-1.0129197,
-0.81569321
],
[
-0.48977158,
0.32878008,
0.21058601
],
[
0.02762725,
0.46504159,
-0.75510583
],
[
0.04520816,
1.24496054,
1.33640195
],
[
-0.38375255,
0.09173408,
-0.1429359
],
[
-0.53954927,
0.46061893,
-0.47409973
],
[
0.79612168,
0.12673525,
0.76709408
],
[
-0.04908916,
0.65518617,
0.28593908
],
[
-0.3008159,
-0.39996475,
-0.7487461
],
[
0.07128092,
-0.1945878,
0.02083932
],
[
0.23870515,
-0.13455046,
-0.19362552
],
[
-0.37194285,
-0.5689432,
0.43505881
],
[
0.09133699,
0.05693218,
0.82076326
],
[
0.28128403,
0.58762132,
0.54475596
],
[
-0.45561828,
0.16755001,
1.25408377
],
[
-0.91659116,
-0.3105477,
-0.60159322
],
[
-0.73036559,
-0.10312792,
-0.00751294
],
[
0.53291244,
-0.09361185,
-0.89421539
],
[
0.52073185,
-0.11798811,
-0.0353348
],
[
-0.60385769,
-0.38091488,
-0.49429628
],
[
-0.62200908,
-0.11737672,
-0.24286127
],
[
-0.13590009,
0.15217127,
-0.63342611
],
[
-0.3708432,
0.43724387,
0.63637936
],
[
-0.14698323,
0.49633517,
0.16627675
],
[
1.154168,
-0.67939946,
-0.53835897
],
[
-0.49661348,
-0.2476819,
-0.38373347
],
[
-0.29422815,
-0.5839599,
0.25808432
],
[
-0.49676053,
0.00701443,
-0.50903714
],
[
0.01165184,
-0.39192285,
-0.06799812
],
[
-0.4042486,
0.19409233,
0.87311399
],
[
0.29203094,
0.30347378,
0.99217357
],
[
0.53103481,
-0.60173482,
-0.08995457
],
[
-0.43485511,
0.16687324,
0.41368704
],
[
-0.50333627,
-0.01074104,
-0.19981325
],
[
0.45480081,
0.38619579,
-0.40667173
],
[
0.41168626,
1.49176444,
-0.17158686
],
[
-0.01560057,
0.60484744,
-0.21071781
],
[
0.00191817,
0.53101603,
0.11817987
],
[
-0.12763524,
0.42153794,
0.43508151
],
[
0.97809478,
0.145589,
-0.61054694
]
] |
[
[
0.04131202521039808,
0.0025423647038153065,
-0.00009424810475926276
],
[
0.0025423647038153065,
0.041162734035570823,
0.004638382780975355
],
[
-0.00009424810475926276,
0.004638382780975355,
0.04058229480813056
]
] | true
| null | null | null | null | null | 2.041524
| 0.947746
| null |
CO_4493718446550565133873364
|
4493718446550565133873364781137441569625136028344717729158871988770855187085056152901483271438567824514857256565369649085524588294667241736534588883384202
|
6238904978424458588293119639842002814130904458734631559891598091800124834578617723565044899996594637481671404631692848404619142012111627953935485410979552
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28575317,
1.58224592,
8.27306928
],
[
1.01410926,
10.2391562,
6.33240859
],
[
1.95253587,
5.70028784,
3.94113347
],
[
2.31371482,
7.28166773,
0.70298823
],
[
0.00405666,
5.08282073,
10.18855673
],
[
9.09409206,
8.42146023,
4.79104242
],
[
7.83948147,
0.51695009,
8.27105953
],
[
5.85928506,
2.57339392,
6.63758116
],
[
9.6934141,
2.39645306,
0.11077616
],
[
9.73673422,
0.59211531,
5.20918205
],
[
1.30384112,
10.03832257,
9.60083603
],
[
5.77521209,
6.42560152,
4.50434552
],
[
4.70349036,
10.69419867,
6.08913265
],
[
5.84766797,
2.41699479,
10.56946689
],
[
5.19824744,
6.40486606,
9.61861799
],
[
10.77421397,
6.0379292,
6.96268252
],
[
7.27051288,
4.73151956,
1.3510509
],
[
4.10911344,
0.88875457,
3.12892792
],
[
8.46238019,
7.77666148,
8.59507008
],
[
10.23127219,
5.83116512,
2.02433577
],
[
2.50186128,
2.13666838,
5.87335603
],
[
4.66658866,
10.1461373,
0.09859576
],
[
0.82224999,
2.57323032,
2.94876857
],
[
9.2872072,
10.33898495,
11.09120031
],
[
2.87708095,
7.71462098,
6.66967902
],
[
2.34486599,
1.27908933,
0.07373895
],
[
2.84737407,
4.3149084,
8.5139906
],
[
3.61544026,
4.28754572,
0.57387678
],
[
7.19712968,
7.99950662,
0.66657256
],
[
7.52860504,
11.08423422,
2.4457195
],
[
3.54748006,
8.57316031,
3.35779641
],
[
8.17910346,
4.07646258,
4.74160977
],
[
0.80944126,
5.28882902,
8.28349632
],
[
7.33952877,
7.56594044,
5.03105046
],
[
6.27123389,
0.38504409,
6.91265971
],
[
10.60993899,
10.06810615,
5.30387908
],
[
3.45045481,
8.88460231,
1.38964094
],
[
0.36432698,
4.65742883,
2.99160164
],
[
10.68824669,
1.59357094,
3.8626829
],
[
3.55298203,
6.24486277,
7.97051622
],
[
9.62572388,
7.70936338,
6.80615831
],
[
8.07990395,
9.88387224,
8.35079374
],
[
1.01393173,
6.61316858,
5.83681709
],
[
8.49790173,
8.42443582,
10.48337453
],
[
9.35311959,
1.06740256,
7.19374815
],
[
1.66286542,
8.95442804,
7.73998138
],
[
3.74970371,
6.28072669,
11.17832524
],
[
2.87739013,
0.05408648,
6.51643676
],
[
9.86085002,
4.39651153,
0.34809683
],
[
2.05408309,
3.77486336,
4.73792076
],
[
1.86144956,
4.35469019,
10.43166669
],
[
3.75520455,
2.36719506,
10.59608623
],
[
8.9492953,
0.68118349,
1.192992
],
[
5.46071814,
3.75374587,
0.90593153
],
[
8.42013785,
9.47538425,
1.50699289
],
[
11.15421199,
9.90471997,
11.09912703
],
[
2.92647043,
5.36605237,
2.20688486
],
[
1.95433614,
8.23998858,
10.36761734
],
[
6.5075962,
4.30953377,
5.94482295
],
[
9.91906148,
7.11719199,
3.53983953
],
[
8.40517468,
10.45382344,
4.210315
],
[
1.01814756,
0.90555675,
9.95299938
],
[
3.0354112,
10.81700965,
10.23502012
],
[
9.89204277,
6.23105647,
8.93165179
],
[
9.58693229,
4.80595505,
5.98310629
],
[
8.35449001,
6.57948322,
1.52434919
],
[
6.06149149,
9.89123622,
1.54424218
],
[
6.62500864,
5.12438648,
3.31788705
],
[
5.24539435,
7.53618927,
2.97656132
],
[
2.20217664,
8.96047077,
5.09767355
],
[
9.27926745,
0.72508493,
9.81981881
],
[
6.62918585,
6.08724028,
11.25344424
],
[
4.63064735,
8.85178208,
6.68927937
],
[
0.03086759,
10.79529985,
8.17609421
],
[
4.63107097,
4.4527163,
9.67464828
],
[
2.25934295,
1.34420978,
3.9346387
],
[
1.63849147,
2.72489437,
7.79377069
],
[
0.36160596,
6.30354622,
0.63467659
],
[
3.61627094,
0.15889922,
1.31680552
],
[
6.04845129,
1.01981244,
2.79001947
],
[
4.47168163,
1.73495818,
5.22631188
],
[
6.80772632,
6.83750412,
8.5196368
],
[
5.94009286,
0.4769579,
10.67584809
],
[
3.75589418,
6.60173344,
5.00759081
],
[
0.46592791,
1.07745618,
6.20617507
],
[
1.9150337,
7.48718329,
2.80557075
],
[
8.83929963,
4.18727783,
2.6844549
],
[
10.54431222,
3.14445009,
9.61049142
],
[
2.7282605,
2.63282138,
1.64586803
],
[
7.69121639,
2.98516963,
0.13069192
],
[
0.14405683,
1.9442287,
1.16995222
],
[
4.32374692,
10.34122016,
4.08695069
],
[
8.07913863,
2.13866759,
5.12202936
],
[
5.48343241,
8.36354968,
10.64845799
],
[
6.61628625,
2.2913248,
8.56068421
],
[
3.98079608,
3.12944874,
7.26276913
]
] |
[
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_112"
] | 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_4549027222762970911597943
|
4549027222762970911597943895752779608860442415445265659484572732475245508715538831132088558222273677876493771470465148080127601760095774586731979264633884
| 2025-04-16T20:39:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.397314
|
[
[
-0.32238446,
0.03648685,
0.66565529
],
[
-0.71369331,
0.07747023,
0.32262005
],
[
0.05155884,
-0.49526892,
-0.91709897
],
[
-0.46430959,
0.02541972,
0.79334169
],
[
0.36061589,
0.11865604,
-0.41240658
],
[
-0.49119915,
0.89198165,
-0.67965752
],
[
-0.46498827,
0.50732747,
0.50222857
],
[
-1.21218892,
-0.18770486,
-0.47306026
],
[
0.21652138,
0.06637439,
0.82404147
],
[
-0.17750958,
-0.42254862,
-0.89555557
],
[
-0.49184473,
0.50642973,
-0.5372359
],
[
-0.08067668,
0.18326442,
1.56177798
],
[
-1.42384638,
-0.54885924,
-1.24212368
],
[
-0.86850259,
-0.09117663,
0.35125546
],
[
-0.84131873,
-0.0061404,
-0.17938932
],
[
0.88566368,
-0.15162389,
0.30353032
],
[
-0.29815942,
-0.73563517,
-0.15955399
],
[
-0.00568087,
1.03214046,
-0.16345956
],
[
0.36946972,
0.60483546,
-0.03410646
],
[
0.69657046,
-0.99846593,
0.8651759
],
[
1.08455488,
-0.69481579,
0.64937182
],
[
-0.96854942,
0.22300372,
0.06017965
],
[
-0.77283353,
-2.59916623,
-0.67875425
],
[
1.6721199,
-0.47188094,
-0.14154624
],
[
0.18642105,
0.08516924,
-0.73727594
],
[
0.84531122,
0.66653148,
-0.56642915
],
[
-0.34087105,
0.4696262,
-0.15874803
],
[
-0.72826085,
-0.90467667,
0.46272795
],
[
-0.10013802,
2.08445402,
0.936099
],
[
-0.10627927,
-0.48910335,
1.81380063
],
[
0.58986558,
0.40684491,
0.14611384
],
[
-0.02418326,
-1.07021512,
0.38717475
],
[
-0.24543282,
0.11959011,
0.6724718
],
[
0.96090922,
0.27102782,
-0.84303636
],
[
0.28068039,
0.33757269,
0.2765185
],
[
0.6609979,
0.30413235,
0.67639593
],
[
-0.35591331,
0.46483706,
0.56358792
],
[
-0.40041174,
1.92104417,
-0.13920414
],
[
0.35677371,
0.65026595,
0.63273127
],
[
0.14931122,
0.13286492,
0.08541702
],
[
0.38526701,
-0.13650995,
-0.15903857
],
[
-0.13757388,
-0.71698593,
-0.28450669
],
[
-1.38988585,
-0.29296559,
0.587666
],
[
0.21261852,
-0.5096077,
0.4040808
],
[
0.82568706,
0.3627593,
0.09244374
],
[
0.33014022,
-0.5800345,
0.41634766
],
[
1.2374593,
-0.09210417,
-0.86360414
],
[
0.78925363,
0.00271021,
0.02222882
],
[
0.65762806,
1.45732328,
0.65426604
],
[
0.26290352,
0.28123043,
0.49517489
],
[
0.33491132,
-0.05568888,
-0.45332701
],
[
-0.04539029,
-0.15342301,
-0.14781853
],
[
-0.23577367,
-0.74547203,
-0.2361864
],
[
0.85663903,
0.44167555,
0.56762157
],
[
-0.45330457,
-0.01534715,
-0.8937809
],
[
-1.24480027,
0.20420796,
-0.40486461
],
[
0.48378541,
-0.51684345,
-0.07668244
],
[
-0.18396513,
0.09683585,
-0.19453682
],
[
1.07889207,
0.17725248,
-0.13363341
],
[
0.22707769,
-0.57102307,
0.47835362
],
[
-0.46975016,
0.18009411,
-0.68387688
],
[
0.34651579,
-0.18417332,
-0.45632548
],
[
0.00189864,
0.03356431,
0.10249313
],
[
-0.07729984,
0.28588899,
-0.46959903
],
[
-0.47377038,
-0.53099075,
-0.86787826
],
[
-0.33540053,
-0.31978242,
-0.27246537
],
[
0.60702618,
0.46271102,
-1.21232479
],
[
0.40773151,
-0.52045232,
-0.90113733
],
[
-0.8403847,
-0.1954945,
0.02366517
],
[
0.48366869,
-0.63577175,
0.39079039
],
[
-0.18772891,
-0.774286,
-0.10516461
],
[
0.16104361,
-0.74558743,
0.37913162
],
[
-0.40897718,
0.22441331,
0.14303951
],
[
0.30248757,
-0.68158243,
0.59234941
],
[
0.08689864,
0.8048853,
-0.0028827
],
[
0.09148334,
0.67104622,
-0.17841186
],
[
-0.09959837,
-0.13259835,
0.35375334
],
[
-0.31014907,
0.48075435,
0.23303608
],
[
0.24766774,
-0.46391232,
0.80481351
],
[
-0.60527356,
-0.07383904,
-0.02098001
],
[
0.41142702,
-0.19051652,
0.24927668
],
[
-0.85504274,
-0.12436729,
0.43588077
],
[
-0.13385746,
0.4804576,
0.48894414
],
[
0.74376738,
0.62462287,
-0.84762027
],
[
-0.51348539,
0.59033878,
-0.78934025
],
[
0.00545008,
0.16700477,
-0.71695725
],
[
-0.30547351,
0.56577166,
-0.49999849
],
[
0.06894416,
-0.58457743,
-0.93255303
],
[
-0.03497352,
0.13312829,
1.04583758
],
[
-1.20223002,
-0.53631828,
-0.55708521
],
[
0.40379019,
0.16566135,
0.25734774
],
[
0.34295869,
-0.7006711,
0.29501458
],
[
-0.19830399,
1.07666124,
-0.207345
],
[
0.44164225,
-0.75340084,
-0.58975864
],
[
0.1657077,
0.20818924,
0.12849444
],
[
0.2746495,
-0.02669615,
-0.07316247
]
] |
[
[
0.04495848961647762,
-0.004083139246366913,
-0.0008276723819236997
],
[
-0.004083139246366913,
0.029438132168255894,
0.007595169172999083
],
[
-0.0008276723819236997,
0.007595169172999083,
0.03273684502012676
]
] | true
| null | null | null | null | null | 2.79529
| 0.955162
| null |
CO_2890185853209514776400366
|
2890185853209514776400366864217926777348553601812562424595693795652617981040805976019170576139531986912888506202288771753030408751685394469623757889623119
|
10693020441853225430721359146447434681114034146005276271148674854673906578581826109509818564770976153869298550630720407299469231885590376598785449972203763
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26247174,
1.45271233,
8.43780957
],
[
0.98666841,
10.31344622,
6.41330952
],
[
1.8885571,
5.73803938,
4.20680567
],
[
2.32611796,
7.05985834,
1.03208212
],
[
11.32294673,
5.02750941,
10.22945165
],
[
9.12343242,
8.46412879,
4.87005255
],
[
7.51068237,
0.34528665,
8.05741048
],
[
5.89622393,
2.60721285,
6.19875796
],
[
9.69705281,
2.45219049,
0.02734059
],
[
9.65006135,
0.68962978,
5.38169792
],
[
1.44771509,
9.97396143,
9.81377279
],
[
5.88998883,
6.44809215,
4.42080854
],
[
4.45069692,
10.63334369,
6.10084945
],
[
6.17351889,
2.65213883,
10.08307906
],
[
5.32518929,
6.41868992,
9.52639692
],
[
10.87482639,
6.02754408,
7.12869568
],
[
7.25383748,
4.9283031,
1.23232491
],
[
3.93754518,
0.95934901,
3.0147052
],
[
8.46619292,
7.91403309,
8.37130215
],
[
10.21078417,
6.05985811,
1.9320832
],
[
2.32333984,
2.15823203,
5.84004703
],
[
4.29373619,
9.55299304,
0.26344957
],
[
0.57623412,
2.86619098,
3.16335605
],
[
9.411144,
10.52263324,
11.16518239
],
[
2.85490369,
7.58814534,
6.94153681
],
[
2.70385528,
1.17695422,
11.22158769
],
[
2.92133871,
4.10585065,
8.56931733
],
[
3.62982868,
4.25542316,
0.56255436
],
[
7.25630777,
8.08714319,
0.36970682
],
[
7.48172778,
10.98983617,
2.27096797
],
[
3.44728933,
8.54280947,
3.76319891
],
[
8.56968633,
3.88442012,
4.7836628
],
[
1.04801793,
5.19993974,
8.27577738
],
[
7.507188,
7.24144,
5.24762616
],
[
5.98306936,
0.37222572,
6.67626682
],
[
10.5178064,
10.05381063,
5.38096614
],
[
3.80021142,
8.28597137,
1.76201361
],
[
0.13190725,
4.79384931,
3.12261408
],
[
10.16589898,
2.23645465,
4.12876297
],
[
3.60495193,
6.21033698,
8.20763784
],
[
9.73743235,
7.71432493,
6.74428672
],
[
8.00806972,
9.79205937,
7.80307871
],
[
1.24638307,
6.57608651,
5.9428584
],
[
8.40475968,
8.90322198,
10.20996346
],
[
9.26220504,
1.01515724,
7.33201138
],
[
1.64695034,
8.88635194,
7.92454815
],
[
3.61405081,
6.16078323,
11.18548529
],
[
2.72945508,
0.14679518,
6.63565649
],
[
9.89812323,
4.53895446,
0.37056152
],
[
1.75291541,
3.7623842,
4.75350988
],
[
1.99840446,
4.08668626,
10.52769381
],
[
4.13067131,
2.21056153,
10.34102495
],
[
8.74894737,
0.77772826,
1.13061149
],
[
5.54412006,
3.78651399,
0.6471051
],
[
8.65267348,
9.48310092,
1.42211948
],
[
11.30421173,
9.89881037,
11.16808355
],
[
2.75482795,
5.27258006,
2.15829344
],
[
2.43672735,
8.57624331,
10.97846312
],
[
6.48809396,
4.31889606,
5.26954374
],
[
9.95006118,
7.52847022,
3.39355111
],
[
8.38821649,
10.5269447,
4.1924977
],
[
1.07221649,
0.87329404,
10.1376373
],
[
3.30657086,
10.77575354,
10.13233394
],
[
10.07809689,
6.3152782,
9.04119438
],
[
9.77882294,
4.74111274,
6.18003667
],
[
8.43911428,
6.72901166,
1.31119513
],
[
6.10228875,
9.54524861,
1.46383341
],
[
6.07431077,
5.82267294,
2.63402843
],
[
5.38601584,
8.29176633,
4.04503464
],
[
2.18643241,
9.11199558,
5.31383164
],
[
9.68998793,
0.89281191,
9.98534197
],
[
6.66364116,
6.21250353,
11.0279072
],
[
4.46727137,
8.81736777,
6.84361199
],
[
0.16905322,
10.79299667,
8.24890425
],
[
4.95505557,
4.37112529,
9.43604227
],
[
1.87210489,
1.31598266,
3.90432331
],
[
1.58097134,
2.64100018,
7.78232717
],
[
0.41522431,
6.35533371,
0.52978987
],
[
3.46572477,
11.22318629,
1.27500016
],
[
5.94578177,
0.88026738,
2.62804914
],
[
4.30541061,
1.84463402,
4.90888504
],
[
6.8947162,
6.83691951,
8.30426633
],
[
6.77462669,
0.65355105,
9.85582661
],
[
3.64465532,
6.47499711,
5.06879395
],
[
0.32945927,
1.00155623,
6.27439359
],
[
1.76368234,
7.44258157,
3.14067395
],
[
8.62626147,
4.49227037,
2.90499334
],
[
10.7329556,
3.19700901,
9.72327868
],
[
2.99303573,
2.43944758,
1.49514501
],
[
7.84375792,
3.29547719,
11.20784314
],
[
11.16781198,
2.29896499,
1.4006595
],
[
3.93713448,
10.58260135,
4.07361909
],
[
7.86025205,
2.0061115,
5.36124207
],
[
5.45921029,
8.3828609,
10.48291512
],
[
6.63761254,
2.53804855,
8.0610288
],
[
3.91756756,
3.25000491,
6.97355786
]
] |
[
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_3324"
] | 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_4549989494611149484947558
|
4549989494611149484947558148601343419944303056944548318264405067178675088020732219669773608981100852471653240628471460364736229816469233682639815083353798
| 2025-04-16T20:03:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.373461
|
[
[
-0.11826697,
0.99207521,
0.25789882
],
[
0.00543263,
-0.72070863,
-0.07136245
],
[
0.10329225,
0.53539501,
0.85504232
],
[
0.36980648,
0.64933355,
0.01051423
],
[
0.2545708,
-1.18965595,
1.48843545
],
[
-0.09012832,
-0.23239876,
1.30227115
],
[
0.42293155,
-0.0095328,
-1.50417638
],
[
0.13339384,
-0.27403606,
0.35237197
],
[
1.02585265,
-0.78475307,
1.58514427
],
[
0.14523483,
0.7572159,
-0.04205122
],
[
0.15262568,
-0.26180045,
-0.19855796
],
[
1.22072158,
-0.04640436,
0.06704641
],
[
1.4561123,
0.91140136,
0.50254689
],
[
-0.24944551,
0.13767219,
0.13652985
],
[
0.59387279,
-0.11421472,
-0.73830418
],
[
-0.38689646,
0.50568308,
-0.65487803
],
[
-1.20609798,
-0.9572316,
0.26444571
],
[
-0.95786652,
0.76313389,
0.32054311
],
[
-0.06041968,
-0.11254319,
-0.15500644
],
[
1.11743573,
-0.20226742,
-0.00935364
],
[
-0.58635701,
-0.08496293,
-1.1201049
],
[
-0.78056952,
0.79368935,
0.71781285
],
[
-0.47849484,
-1.76502838,
-0.29701908
],
[
-1.02232266,
0.51946072,
-0.92091626
],
[
-0.60917923,
1.35334684,
-1.15913185
],
[
-1.40243534,
-1.43402733,
0.81371319
],
[
-0.06224928,
1.56405766,
-0.29752818
],
[
2.74676292,
0.64115017,
-0.06870741
],
[
0.32376918,
0.83515454,
-1.13368427
],
[
-0.82635512,
-0.52379449,
-1.13436541
],
[
-0.24340369,
-0.25665285,
-1.07274769
],
[
1.31000359,
0.66968779,
0.82925637
],
[
-0.36702651,
-0.04848302,
-0.26659279
],
[
-0.25037285,
-0.32423558,
-0.21491924
],
[
-0.38794194,
-0.06488733,
-0.21270083
],
[
-1.19912538,
-1.10758271,
-0.97595369
],
[
-0.30137693,
-0.18806438,
0.55758981
],
[
-0.69594707,
0.04147854,
-0.14228913
],
[
0.20431417,
0.62182282,
-0.06495292
],
[
1.18020613,
-1.32043844,
1.32824163
],
[
0.83728954,
-0.11094164,
-0.4376032
],
[
-0.28732525,
0.01663229,
0.12562582
],
[
-0.02884736,
-0.44065449,
0.30965843
],
[
0.69860382,
0.52396362,
2.00941901
],
[
-0.68738443,
0.25248105,
0.65656902
],
[
0.20265676,
0.55220065,
0.36563522
],
[
-1.5266144,
-0.1072513,
1.64109321
],
[
0.56288977,
0.78928994,
0.245797
],
[
-0.12515747,
0.32325678,
-0.25630121
],
[
-0.09494638,
-0.2605691,
0.29648516
],
[
-0.76387588,
-0.64340465,
0.05428301
],
[
1.13576764,
0.45099971,
-0.53364604
],
[
-0.58848853,
0.13027417,
-0.2747085
],
[
-0.42574202,
-0.38200861,
-0.38882889
],
[
-0.36538959,
0.29092006,
0.65349876
],
[
0.27292897,
-0.3359176,
0.38869264
],
[
0.21017632,
-0.10779356,
0.03539694
],
[
-0.06609142,
0.2328486,
-0.53858289
],
[
-0.12731936,
0.54343723,
-0.27283227
],
[
0.4152072,
-0.41815261,
-0.47143274
],
[
0.05885543,
0.17235757,
0.41536439
],
[
0.02796391,
0.42948925,
0.29019052
],
[
0.44162261,
-0.82089897,
-0.15581068
],
[
-0.38850355,
0.58379617,
-0.26431569
],
[
-0.70802265,
-0.60423148,
-0.6930648
],
[
-0.6258599,
0.15525734,
-0.51283635
],
[
0.90602677,
0.2531208,
0.41014418
],
[
-0.21554062,
0.2904981,
0.38179241
],
[
0.69011086,
-0.07634058,
0.3763461
],
[
0.50992325,
0.11636745,
0.43009338
],
[
0.20788379,
0.14286652,
0.09524466
],
[
-0.03325829,
0.27026604,
-0.47805586
],
[
-0.32348197,
-0.42287765,
-0.43432266
],
[
-0.18418952,
-0.48864961,
0.22798524
],
[
0.17912182,
-0.12515892,
-0.51184179
],
[
-0.27140068,
0.07996226,
0.43912094
],
[
-0.05958364,
-0.06912938,
0.06436561
],
[
-0.43574343,
-0.3935887,
-0.13165002
],
[
0.40456955,
-0.38664374,
-0.69180267
],
[
0.85545796,
-0.3572055,
-0.217464
],
[
0.28749768,
-0.99102907,
-0.85687474
],
[
-0.43001093,
-0.20704411,
-0.59312417
],
[
-0.92772787,
0.46158596,
0.84828149
],
[
0.07295095,
0.18893642,
0.12299554
],
[
0.11983316,
0.70740607,
-0.08315756
],
[
-0.59998297,
-0.14435615,
-0.47303767
],
[
-0.11203503,
-0.26247708,
0.17574093
],
[
-0.07292418,
0.6165004,
-0.32028233
],
[
-0.04551608,
0.33047064,
-0.33736028
],
[
0.16201373,
-0.18349948,
-0.3258546
],
[
0.34867597,
0.13613678,
0.0990331
],
[
0.29703598,
-0.18327685,
0.73593883
],
[
0.26765467,
-0.63387413,
-0.72278811
],
[
-0.222534,
-0.26859218,
-0.56255614
],
[
0.28965776,
-0.10976692,
0.55857335
],
[
-0.21573076,
0.19690719,
0.25995433
]
] |
[
[
0.03590816784061764,
0.001614756454696109,
-0.00004947809684079495
],
[
0.001614756454696109,
0.023873075148794484,
0.007604822465775429
],
[
-0.00004947809684079495,
0.007604822465775429,
0.026352117664105168
]
] | true
| null | null | null | null | null | 2.821436
| 0.9415
| null |
CO_1576086492570512097705630
|
157608649257051209770563044714418575078485314055515639284400163644745156167395728454629320763495891079054505752503198289220811023747778202024713893635003
|
8029508128935996001329340707721922934438497687330741183058388546299529188222544190440836625678525028780979103140630158185522806839217757698093747632806049
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22390901,
1.32683444,
8.40808298
],
[
1.03259535,
10.28631217,
6.45436419
],
[
1.96372256,
5.63525984,
4.00952998
],
[
2.33940503,
7.07127173,
0.95927808
],
[
11.23539604,
5.1499635,
10.10621264
],
[
9.19377557,
8.5987702,
4.74594106
],
[
7.54522583,
0.47979029,
8.25495129
],
[
5.8885306,
2.59893639,
6.23807433
],
[
9.65192494,
2.47830794,
11.2545346
],
[
9.71596399,
0.66329277,
5.37032418
],
[
1.47024129,
9.96148397,
9.73942952
],
[
5.86145784,
6.61668357,
4.42098619
],
[
4.41612525,
10.51790157,
6.03115832
],
[
6.07094578,
2.65224997,
10.18578835
],
[
5.18726503,
6.40790827,
9.69976261
],
[
10.92125364,
5.99985035,
7.05914186
],
[
7.35600952,
4.94681049,
1.22965669
],
[
3.97620014,
1.01594533,
3.04222536
],
[
8.30947725,
8.05349861,
8.24807505
],
[
10.18350057,
5.97382127,
2.05659519
],
[
2.49735597,
2.13863712,
5.9990174
],
[
4.28203468,
9.64230706,
0.15597858
],
[
0.73760409,
2.78849734,
3.09505675
],
[
9.48801477,
10.35607026,
11.16813249
],
[
2.85130951,
7.45616196,
6.85512474
],
[
2.5682665,
1.29009169,
11.3102914
],
[
2.89237222,
4.06427969,
8.61330091
],
[
3.54064426,
4.1396927,
0.64765119
],
[
7.19338866,
8.11528296,
0.49469896
],
[
7.53985664,
11.06797643,
2.33573075
],
[
3.36648629,
8.60638252,
3.71386143
],
[
8.56496837,
3.78182061,
4.76332138
],
[
1.0701519,
5.21719759,
8.38593257
],
[
7.51310078,
7.62261573,
5.04164212
],
[
5.93433076,
0.37574422,
6.79819749
],
[
10.62960879,
10.15519958,
5.50545853
],
[
3.68618424,
8.51852038,
1.67756585
],
[
0.35620562,
4.81787884,
3.04395198
],
[
10.26895926,
2.19211192,
4.18025532
],
[
3.53099024,
6.17673433,
8.10825116
],
[
9.65081329,
7.66308806,
6.70356696
],
[
7.9516004,
9.90632945,
7.68821564
],
[
1.18626609,
6.49681216,
5.83308276
],
[
8.29225146,
8.7818877,
10.12338722
],
[
9.42704094,
1.02529798,
7.30762554
],
[
1.61344286,
8.66103549,
7.90756368
],
[
3.77462283,
6.15624098,
11.09578481
],
[
2.77749181,
0.04976789,
6.64280873
],
[
9.9264334,
4.54804881,
0.38133525
],
[
1.97455553,
3.77775285,
4.80972949
],
[
2.13688036,
4.02246141,
10.51127967
],
[
4.1349438,
2.18669809,
10.75753415
],
[
8.94419745,
0.61745453,
1.185201
],
[
5.54427403,
3.93900884,
0.95897479
],
[
8.59212281,
9.39091474,
1.34589754
],
[
11.2510162,
9.70951883,
10.93618667
],
[
2.8563311,
5.31662029,
2.11729507
],
[
2.47903949,
8.55465678,
10.85918866
],
[
6.68080419,
4.30963914,
5.35187616
],
[
10.06271951,
7.42914359,
3.52398314
],
[
8.49942658,
10.5517929,
4.03851244
],
[
1.03319457,
0.74930694,
10.08677578
],
[
3.23953346,
10.9641122,
10.22636548
],
[
10.05221951,
6.17814622,
8.95443789
],
[
9.87193792,
4.70057142,
6.06970984
],
[
8.52903862,
6.75388263,
1.34508873
],
[
6.08847701,
9.83133654,
1.19578473
],
[
6.30316997,
5.85647907,
2.71684212
],
[
5.28298954,
8.35443007,
3.80519291
],
[
2.1672797,
9.03199773,
5.30006963
],
[
9.47211296,
0.69428464,
9.88416194
],
[
6.66914211,
6.15876543,
11.13700512
],
[
4.41054171,
8.82217229,
6.94716137
],
[
0.2147717,
10.67913026,
8.2427659
],
[
4.84694843,
4.33216228,
9.61553918
],
[
2.0003255,
1.37626029,
3.94428286
],
[
1.65363376,
2.56313433,
7.88479854
],
[
0.45088147,
6.43488189,
0.45618257
],
[
3.26933516,
0.02014156,
1.42983049
],
[
5.95175357,
0.94457199,
2.73687651
],
[
4.36089187,
1.95972107,
5.02396043
],
[
6.75189758,
6.9698113,
8.48430593
],
[
6.73291469,
0.6896206,
9.9806172
],
[
3.72171836,
6.57938465,
4.88229277
],
[
0.39802401,
0.97282936,
6.26212742
],
[
1.82550316,
7.4460304,
3.00181647
],
[
8.78809957,
4.57633099,
2.87963191
],
[
10.72436961,
3.06983615,
9.65778379
],
[
2.74008039,
2.55013299,
1.7694348
],
[
7.72992731,
3.19227892,
11.25574969
],
[
11.16677295,
2.28933352,
1.35453406
],
[
3.93076728,
10.59969979,
4.01978582
],
[
7.8657445,
2.05430753,
5.49834301
],
[
5.45409001,
8.32031079,
10.58974282
],
[
6.62674603,
2.54859806,
8.15885789
],
[
4.02332835,
3.19339511,
7.10316408
]
] |
[
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_1737"
] | 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_4535102630403203820353028
|
4535102630403203820353028887911771176454112278927796387768492206578592954968448414845185347294704397931375126560004090993347140109801680737152823491713932
| 2025-04-16T18:41:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.24749
|
[
[
-0.35213535,
0.06922298,
0.73024295
],
[
-0.76141019,
-1.13073336,
-0.2203686
],
[
-1.23545503,
-0.03787751,
0.67081788
],
[
-0.32213871,
0.77804172,
0.77499338
],
[
0.2562821,
0.17652207,
-1.13062258
],
[
1.1107893,
-0.19564274,
-0.3451794
],
[
0.11240101,
0.29234023,
-0.13779258
],
[
-0.15288645,
-0.0083771,
0.7204189
],
[
1.07564453,
-0.73750176,
-0.48117844
],
[
-0.5925882,
-0.99617045,
-0.01190882
],
[
-0.62889894,
-0.13190802,
-0.37473748
],
[
-0.15986978,
0.17672955,
0.70120021
],
[
-2.11766316,
0.38788732,
-0.89166559
],
[
0.3961988,
0.00064982,
-0.00010518
],
[
0.50535746,
-0.35670315,
0.15175767
],
[
0.68314933,
0.81383004,
0.44507163
],
[
0.42175114,
0.82971927,
0.29565215
],
[
0.214557,
-0.97534389,
1.56308218
],
[
-0.27913168,
0.26059674,
0.30111786
],
[
0.35730115,
0.31519064,
1.5951101
],
[
-0.00812056,
-0.24259364,
0.76659481
],
[
0.31135404,
0.71036786,
-0.07500911
],
[
0.28385574,
-0.4293122,
-1.23666552
],
[
0.72501463,
-1.23088517,
0.41242231
],
[
-1.16278806,
0.52022471,
-0.58750278
],
[
-0.05223164,
0.0483899,
-0.41404051
],
[
0.50816845,
-0.71121623,
-0.3894144
],
[
0.72837908,
-0.22332205,
-0.50105614
],
[
-0.88993112,
0.62759795,
-0.21778832
],
[
0.67187286,
1.07281585,
0.71066462
],
[
0.26279851,
0.39875856,
0.02864256
],
[
-0.25517698,
-0.47592741,
0.98612077
],
[
-0.71488799,
0.85845372,
-0.43719441
],
[
-0.39897181,
0.06532729,
0.23939896
],
[
0.69390301,
0.96571319,
-0.24860321
],
[
-0.11163661,
0.46213966,
-0.07319497
],
[
-0.25242572,
0.01000412,
1.37898029
],
[
-0.64961835,
-0.07358892,
-0.14853161
],
[
0.26510937,
0.84826609,
-0.3153582
],
[
0.37587422,
-0.03780661,
0.10356566
],
[
0.24348506,
-0.71325102,
0.91535539
],
[
0.20881979,
0.52839604,
0.20925643
],
[
-0.66124637,
-0.7023645,
0.57933609
],
[
-0.10977421,
0.01322923,
-0.63295046
],
[
-0.27992246,
-0.6532223,
0.67392833
],
[
0.73259208,
0.56503866,
-0.49646966
],
[
0.36490422,
0.44608174,
0.35047769
],
[
0.95274587,
0.10005761,
-0.16992707
],
[
-0.10258329,
-0.37784496,
-0.47673182
],
[
-0.36467065,
-0.33310173,
-0.57482065
],
[
0.2110473,
-0.20334042,
1.2475694
],
[
-0.78906139,
-0.56840529,
0.58103927
],
[
0.04134168,
-0.37968881,
-0.29559411
],
[
-1.30294373,
-0.28966453,
0.39698923
],
[
-0.32542894,
-0.00739097,
0.34351667
],
[
-1.00113952,
0.05855737,
0.45985528
],
[
0.36182423,
-0.03278904,
-0.91891997
],
[
0.2688522,
-0.51931389,
0.07163106
],
[
0.24602785,
0.30835258,
-0.06238142
],
[
-0.43147328,
0.20732073,
-0.57381273
],
[
0.04309723,
-0.21865982,
-0.0327152
],
[
1.00745271,
0.40551648,
0.54291155
],
[
0.19349619,
-0.02464206,
-0.48225945
],
[
0.83001672,
0.03167256,
-0.40828486
],
[
-0.48131188,
-0.74601728,
-0.65185977
],
[
0.76647414,
-0.26925354,
-0.15295663
],
[
-0.23283006,
-0.61840024,
-0.20777611
],
[
-0.3768968,
-0.75063266,
-1.16939884
],
[
0.40883574,
0.40777312,
0.06856489
],
[
0.40163201,
1.26250295,
0.46909766
],
[
-0.098436,
0.63562277,
-0.59878983
],
[
-0.15064711,
0.31332506,
-0.52525234
],
[
0.12292753,
-0.19293067,
-0.00607807
],
[
0.29259989,
0.28436189,
-0.0074788
],
[
-0.25865226,
0.44753674,
-0.68525576
],
[
0.93819984,
0.2744917,
0.17359265
],
[
0.40986655,
0.64721238,
-0.02342998
],
[
-0.36952068,
-0.21280331,
-0.56062949
],
[
-0.21586469,
-0.51464449,
-0.71022335
],
[
-0.13815178,
-0.38148671,
-0.87630064
],
[
-0.14274425,
-0.02906482,
0.07287287
],
[
0.34851975,
-0.03598663,
0.22869365
],
[
-0.17958674,
-0.12097099,
0.03995085
],
[
1.07907372,
0.59145897,
0.92834165
],
[
-0.12472056,
0.03948598,
-1.24357
],
[
-0.05430213,
-0.18782317,
-0.71827851
],
[
0.60036281,
-0.56025722,
0.1229311
],
[
-0.05072311,
-0.13641744,
1.25483929
],
[
0.00694003,
0.00802692,
-0.12899645
],
[
-0.18630591,
-0.15043946,
-0.18619739
],
[
-0.36957631,
0.00080435,
0.38870113
],
[
0.21976446,
-0.47325011,
-0.31484935
],
[
-0.43058758,
-0.03811137,
0.26152645
],
[
-0.63984818,
0.50721428,
0.01034221
],
[
0.22303503,
-0.23903061,
-0.66718479
],
[
-0.55715737,
-0.05348297,
-0.07836396
]
] |
[
[
0.050095634069309725,
-0.006016087998579789,
-0.00021131830636184502
],
[
-0.006016087998579789,
0.0306376871268349,
0.0091275174410534
],
[
-0.00021131830636184502,
0.0091275174410534,
0.034133968184289716
]
] | true
| null | null | null | null | null | 2.330241
| 0.883922
| null |
CO_8835806833524337647904573
|
8835806833524337647904573199445710873106421221563016884864964584508448439844836795561239185633582070985407441225934831821943436197229899533302402316001749
|
3008259312020226120833014654503586297205362036540681162893380866677068830135023141919228386485835654917377061253124935777153212020026686545331179636236409
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27881892,
1.4195658,
8.37467972
],
[
1.06130409,
10.26912887,
6.43624665
],
[
2.07631847,
5.62991705,
3.94055431
],
[
2.24780221,
7.08397896,
0.81675845
],
[
11.17074463,
4.9968709,
10.17384791
],
[
9.13986039,
8.58103798,
4.73332005
],
[
7.62146012,
0.38223028,
8.39958253
],
[
5.92534768,
2.66430019,
6.33259372
],
[
9.62755734,
2.4335084,
0.09382624
],
[
9.7273691,
0.76916538,
5.41652484
],
[
1.43675499,
9.93757148,
9.70603737
],
[
5.85101948,
6.48561086,
4.41616932
],
[
4.65640101,
10.6528517,
6.07477675
],
[
5.97032407,
2.63763791,
10.21112519
],
[
5.19188817,
6.43314756,
9.65498607
],
[
10.86483327,
6.04263663,
6.94936078
],
[
7.21749545,
4.77037176,
1.24871503
],
[
4.03524239,
1.21975274,
3.00046656
],
[
8.42884517,
7.83232425,
8.37467383
],
[
10.20326792,
5.93341352,
2.01089042
],
[
2.50754316,
2.1170942,
5.92983826
],
[
4.40207615,
9.68842389,
0.21209849
],
[
0.64571893,
2.74316939,
3.21494153
],
[
9.499535,
10.44650262,
11.21114955
],
[
2.871465,
7.48737238,
6.750652
],
[
2.49435081,
1.21443193,
0.07914666
],
[
2.76342402,
4.24832848,
8.55440084
],
[
3.58164806,
4.17986502,
0.5145779
],
[
7.38219755,
8.07845841,
0.51216131
],
[
7.44584346,
11.05719058,
2.34832966
],
[
3.30901454,
8.64899535,
3.6094356
],
[
8.54557229,
3.91772979,
4.68325035
],
[
0.88851427,
5.11256862,
8.29819868
],
[
7.4715748,
7.55682876,
4.79196713
],
[
6.06326853,
0.29555581,
7.03517578
],
[
10.58966385,
10.12980802,
5.41817386
],
[
3.4187665,
8.66563415,
1.48273382
],
[
0.32113012,
4.78412878,
3.08704733
],
[
10.3228272,
2.21401715,
4.19734414
],
[
3.54349716,
6.20246283,
8.18022497
],
[
9.57665752,
7.75110949,
6.59124023
],
[
7.94643866,
9.76511045,
8.0630407
],
[
1.21924902,
6.46317008,
5.84826685
],
[
8.62571255,
8.64499919,
10.39132476
],
[
9.33271756,
1.21603075,
7.3306183
],
[
1.58768671,
8.65844884,
7.88084045
],
[
3.64841798,
6.1121901,
11.13277795
],
[
2.82819122,
0.00511971,
6.68388311
],
[
9.93630246,
4.51411102,
0.44004521
],
[
2.04177682,
3.7754747,
4.88449694
],
[
1.88205677,
4.17488647,
10.39788627
],
[
3.93347391,
2.25261603,
10.54805222
],
[
8.82343214,
0.77501574,
1.24200307
],
[
5.55334662,
3.74194036,
0.79162293
],
[
8.64776768,
9.48044369,
1.46274634
],
[
0.028065,
9.89212185,
11.09098811
],
[
2.89453877,
5.21497893,
2.13990331
],
[
2.24687523,
8.36571952,
10.60286788
],
[
6.63992037,
4.35085627,
5.44092779
],
[
10.13991273,
7.29131292,
3.63312807
],
[
8.36578274,
10.61661447,
4.14125074
],
[
0.9844869,
0.81986025,
10.04467596
],
[
3.16065837,
10.83982906,
10.3951026
],
[
9.86016096,
6.27283566,
8.94051195
],
[
9.79872862,
4.78881616,
5.99195705
],
[
8.3517486,
6.68471254,
1.51186153
],
[
6.17984962,
9.93158019,
1.21977925
],
[
6.32389908,
5.45235455,
2.93962438
],
[
5.09486858,
7.9386667,
3.3785091
],
[
2.04486231,
8.82832141,
5.23646939
],
[
9.40236212,
0.70239105,
10.00669511
],
[
6.66195827,
6.0761917,
11.15229877
],
[
4.45344513,
8.78319966,
6.57276717
],
[
0.10738806,
10.6379257,
8.22187738
],
[
4.7619607,
4.37849936,
9.72281621
],
[
1.87545312,
1.31654902,
3.99113668
],
[
1.67054663,
2.54542103,
7.84651043
],
[
0.34416299,
6.37731837,
0.55836605
],
[
3.62795137,
0.08677541,
1.43792964
],
[
6.03261247,
1.08489788,
2.90141173
],
[
4.46753241,
1.72023792,
5.11158703
],
[
6.68356373,
6.94252362,
8.34911244
],
[
6.558783,
0.69809896,
10.05516825
],
[
3.66332144,
6.44384572,
4.88550153
],
[
0.40649795,
1.01983782,
6.36485858
],
[
1.81111237,
7.42483326,
2.94657268
],
[
8.73429803,
4.4676397,
2.77327575
],
[
10.54099233,
3.13254545,
9.5352632
],
[
2.91286556,
2.54468336,
1.74285216
],
[
7.76474721,
3.14887654,
11.24986184
],
[
0.10748458,
2.23094022,
1.29435443
],
[
4.02995931,
10.6215937,
4.11430997
],
[
7.96460095,
2.10271258,
5.25932641
],
[
5.55075317,
8.26043649,
10.63264273
],
[
6.61084296,
2.647353,
8.27923222
],
[
4.08082945,
3.30782822,
7.07438407
]
] |
[
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_1319"
] | 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_4541529824310235233507711
|
4541529824310235233507711004958109843592226930825407218018781627964169878430296551340742518767806931073113140920548922065642425250709171680126845762335688
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.633332
|
[
[
0.53507301,
0.00821309,
-0.14082678
],
[
1.80762975,
-0.5008254,
-0.90330941
],
[
0.70140989,
0.50154142,
0.4990581
],
[
-0.21030113,
-2.54644874,
0.60339375
],
[
0.17397067,
-0.11290269,
0.86783633
],
[
-0.98403241,
-1.90350408,
-1.09312086
],
[
-0.92080699,
-0.07024569,
0.19336742
],
[
-0.80217781,
0.27701902,
0.76997743
],
[
-0.38354562,
0.51527977,
-0.03964429
],
[
-1.44858974,
-0.74618091,
1.02092006
],
[
-1.63367168,
-1.38523894,
-0.55799296
],
[
0.15366422,
-0.78943822,
0.48291048
],
[
0.14387848,
0.32669974,
-1.381014
],
[
-0.02529271,
1.76005027,
-0.94330599
],
[
0.55884876,
-1.4331571,
-0.76688689
],
[
0.36297956,
-0.78700399,
-0.75171221
],
[
0.11466525,
0.90159958,
-0.70098978
],
[
-2.25930035,
-0.51700317,
1.2861929
],
[
-0.9871385,
-0.68273221,
1.36932305
],
[
0.30239318,
-0.00638166,
0.04501389
],
[
0.86355529,
-0.01066256,
0.6659683
],
[
-0.32950481,
-1.01683499,
0.59303868
],
[
0.08389169,
-0.07748546,
0.49095106
],
[
0.59061369,
0.17857688,
-0.21359932
],
[
0.22976583,
-0.7273015,
0.56295738
],
[
0.37934035,
0.79733768,
1.08999812
],
[
1.23221857,
0.20508297,
-0.914555
],
[
0.22311526,
0.10070131,
0.15479933
],
[
0.37788998,
-1.49899984,
-1.22347472
],
[
-0.18017329,
0.70298032,
0.90074068
],
[
-1.00695533,
1.08404765,
1.1412844
],
[
-0.37315895,
0.01339072,
-1.08083187
],
[
-1.54904986,
0.27819612,
-0.5869086
],
[
0.38267756,
0.47623011,
0.00084522
],
[
0.50497009,
-0.43794292,
-0.17207553
],
[
0.73258167,
0.88978851,
0.01264349
],
[
0.4736132,
1.08146907,
-0.43716414
],
[
0.02416536,
-0.51049274,
0.3477104
],
[
0.50979559,
0.50481613,
-0.617517
],
[
-0.13801634,
0.56499871,
0.22721009
],
[
0.5012078,
-0.40244123,
1.22820914
],
[
-0.26006197,
1.33982959,
-0.40420753
],
[
-1.07541032,
-0.70781261,
-0.15279226
],
[
-0.50775726,
-0.50388713,
-0.08962367
],
[
0.71412945,
0.44581347,
-0.72012674
],
[
-0.16117934,
0.64265182,
-0.25836462
],
[
-0.91660607,
-0.40270412,
0.78448634
],
[
-0.65833203,
0.15320079,
-0.36724778
],
[
0.54940175,
0.87226304,
0.30342386
],
[
-0.45706912,
0.49033424,
-0.03066654
],
[
-0.0668959,
-0.43038487,
0.35047798
],
[
-0.33409119,
-0.06376687,
-0.09066092
],
[
0.20485149,
-0.5753627,
-0.44116439
],
[
-0.60002931,
-0.06922145,
-0.14108183
],
[
0.05378955,
-1.24287308,
-0.02260284
],
[
0.38311154,
-0.06378873,
-0.35799784
],
[
0.26757789,
0.15921905,
-0.34536692
],
[
-0.54719614,
0.44517854,
-0.5792218
],
[
0.837622,
0.15915971,
0.16859617
],
[
0.08603773,
1.02566581,
0.15789299
],
[
0.26463849,
0.06261693,
0.06018403
],
[
0.05047742,
0.34882736,
0.27705556
],
[
2.14589037,
1.25358149,
1.07488778
],
[
0.78321128,
-0.08460696,
-0.87986678
],
[
0.0502345,
0.82116343,
0.84681529
],
[
-0.54177367,
1.41034893,
-0.14329218
],
[
-0.26263603,
0.03100349,
-0.1083062
],
[
0.14679673,
0.34826911,
0.37571737
],
[
0.33448913,
0.19540127,
-0.28670051
],
[
-0.08317504,
0.405002,
0.78099289
],
[
-0.16404944,
0.10234769,
0.17468565
],
[
0.09701034,
1.15157152,
0.23626725
],
[
0.51836976,
-0.25273236,
0.22820528
],
[
-0.73748944,
-0.02006321,
0.86194844
],
[
-0.59703036,
0.14791362,
0.36394835
],
[
-0.45417018,
0.81166449,
0.06809975
],
[
-0.74916508,
-0.22394364,
-0.22740029
],
[
-1.00087481,
-0.17009386,
-0.62984204
],
[
-0.31656737,
1.12685127,
-0.2007954
],
[
1.72462309,
0.45212839,
-0.1518234
],
[
0.73465842,
-0.42422513,
-0.67475847
],
[
0.58400553,
-0.07056844,
-0.29733028
],
[
0.90326696,
-0.46831226,
0.01651774
],
[
0.55455213,
0.45555975,
-0.48382857
],
[
0.12372277,
0.16332585,
-0.40685363
],
[
-0.04086026,
-0.4497279,
0.41752104
],
[
0.09994639,
-0.40992305,
0.65100112
],
[
0.42793397,
-0.14301725,
-1.55959108
],
[
-0.03369249,
-0.93820612,
0.25352729
],
[
-0.5911016,
-0.68398824,
-0.50121041
],
[
-0.51644209,
-0.88730405,
-0.41742792
],
[
0.17827064,
0.08730781,
-0.20919274
],
[
0.77348342,
0.13460079,
-0.97490263
],
[
0.21780827,
-0.35148251,
0.4251958
],
[
-0.41579378,
-0.65237146,
0.90038399
],
[
-0.5318985,
0.07162229,
0.2998881
]
] |
[
[
0.04388505287568855,
0.0013586066365848697,
-0.001035235334523738
],
[
0.0013586066365848697,
0.0432298931596044,
0.0016885930520251417
],
[
-0.001035235334523738,
0.0016885930520251417,
0.036566665197465355
]
] | true
| null | null | null | null | null | 2.70771
| 1.064659
| null |
CO_1626556047492002497311131
|
1626556047492002497311131952649128594714788743579851250196321324004413234326278192261352401846602267356689125694581512202148103348206493198766874093224969
|
9170133199955638037011278298121049473543617759449735102979457700832764077514195004691015354427425822902198567006170828623313066529297326513426164611724177
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01815323,
1.53936447,
8.3427893
],
[
0.97626844,
10.18785339,
6.33658115
],
[
1.94082463,
5.6408418,
3.86769396
],
[
2.25908894,
7.39158635,
0.69795179
],
[
11.26792352,
5.09620376,
10.24749928
],
[
9.11500063,
8.51148484,
4.78404053
],
[
7.84320254,
0.4618163,
8.24181354
],
[
5.89743155,
2.51435223,
6.42288673
],
[
9.73552491,
2.35656035,
0.13906231
],
[
9.83183538,
0.71917249,
5.26926719
],
[
1.25656086,
9.89352128,
9.64749792
],
[
5.72611605,
6.29667644,
4.41505053
],
[
4.49597026,
10.62165737,
6.15520286
],
[
5.88868819,
2.52499351,
10.40609816
],
[
5.1390357,
6.69361417,
9.74822556
],
[
10.93353159,
6.0420876,
7.08325692
],
[
7.16810189,
4.66165135,
1.39924602
],
[
4.12236562,
1.19014884,
2.96884589
],
[
8.50217875,
7.88223591,
8.37922117
],
[
10.17408957,
5.81090448,
2.10045234
],
[
2.44853025,
2.06035411,
5.86770904
],
[
4.68320797,
10.32251779,
11.28118589
],
[
0.93530657,
2.63170961,
3.03251208
],
[
9.31967555,
10.34618715,
11.27230998
],
[
2.86159742,
7.5162215,
6.59486003
],
[
2.24423816,
1.19121813,
0.07475295
],
[
2.90875022,
4.21914095,
8.68086685
],
[
3.58053086,
4.26318854,
0.54686871
],
[
7.20464615,
8.077959,
0.65678054
],
[
7.54748868,
11.00274948,
2.40321794
],
[
3.46935465,
8.80272784,
3.25279232
],
[
8.55057021,
3.80358219,
4.94396371
],
[
1.00777944,
5.22412675,
8.41189333
],
[
7.3496251,
7.41670578,
4.81562686
],
[
5.9694765,
0.4135702,
6.9754346
],
[
10.49789403,
9.96756454,
5.4090581
],
[
3.48256536,
8.82403317,
1.26552016
],
[
0.28467707,
4.68859722,
3.05361054
],
[
10.36074755,
2.09643613,
4.0345386
],
[
3.63027721,
6.12858158,
8.14788737
],
[
9.52556419,
7.58861416,
6.54741934
],
[
8.15156687,
9.77473932,
8.07505784
],
[
1.15401188,
6.50687009,
5.87413833
],
[
8.43941111,
8.67948453,
10.49024432
],
[
9.48702344,
0.9956464,
7.38244986
],
[
1.5044886,
8.65811359,
7.69853267
],
[
3.79060135,
6.3244676,
11.22861881
],
[
2.80453092,
0.05097074,
6.73848248
],
[
10.01135008,
4.29155649,
0.52060024
],
[
2.05044121,
3.60781015,
4.63794687
],
[
1.93648699,
4.43117826,
10.55123129
],
[
3.59670855,
2.35073289,
10.59012802
],
[
8.88772179,
0.72487817,
1.32286491
],
[
5.48129521,
3.50212062,
0.86151833
],
[
8.62172432,
9.44727144,
1.61698674
],
[
11.15889041,
9.94333233,
11.13156342
],
[
2.86088728,
5.18490712,
2.18600903
],
[
1.82065049,
8.12322237,
10.33499151
],
[
6.59169296,
4.25403438,
5.43890852
],
[
9.97596767,
7.14841431,
3.62286372
],
[
8.35504153,
10.59556553,
4.2083159
],
[
0.8367414,
0.83176206,
10.02173532
],
[
2.87048828,
10.6808528,
10.25768364
],
[
9.95779178,
6.37689011,
9.07247595
],
[
9.98675601,
4.56015443,
6.06446958
],
[
8.37254535,
6.41637677,
1.382567
],
[
6.22626407,
9.78775448,
1.31473561
],
[
5.93367206,
5.19119185,
2.83236865
],
[
5.0493146,
7.77754745,
3.366604
],
[
2.26403225,
8.96754675,
5.08383745
],
[
8.94255546,
0.59819543,
9.98573578
],
[
6.44352974,
6.09589674,
11.25305813
],
[
4.39817493,
8.80189319,
6.77452303
],
[
0.28619557,
10.80521287,
8.08094026
],
[
4.83339273,
4.31621401,
9.69948538
],
[
2.04839124,
1.09848779,
3.90235548
],
[
1.6890019,
2.6387328,
7.82481094
],
[
0.35372773,
6.32329102,
0.67527966
],
[
3.49937309,
0.0230059,
1.36432472
],
[
5.92950698,
0.85068694,
2.54598297
],
[
4.38260972,
1.8019471,
5.06340675
],
[
6.76374636,
7.0705395,
8.53387272
],
[
5.59144212,
0.57291331,
10.46569375
],
[
3.65176926,
6.17341738,
5.11604827
],
[
0.40096834,
1.01622868,
6.15071658
],
[
1.90048191,
7.52268807,
2.83236797
],
[
8.63027859,
4.3678702,
2.95621605
],
[
10.6055063,
3.04288202,
9.78589983
],
[
2.88267423,
2.62897126,
1.81411209
],
[
7.79137948,
3.07800793,
0.05491365
],
[
0.42112486,
2.12148089,
1.14792735
],
[
4.25533705,
10.57695379,
4.10957354
],
[
7.95727957,
1.98720849,
5.61079742
],
[
5.40146266,
8.61888491,
10.43395548
],
[
6.84815231,
2.41704294,
8.34510812
],
[
4.11014002,
3.17016397,
7.14605549
]
] |
[
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_652"
] | 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_4545111885699001707099177
|
4545111885699001707099177460827396843199379429261277200743912741510645455838205045454531462724242619702088156208957120994060227647559946843572668311926237
| 2025-04-16T16:50:24
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.278483
|
[
[
-0.32443517,
-0.45079642,
0.27438132
],
[
-0.50204095,
0.78381762,
0.21537961
],
[
1.56902532,
-0.07794337,
0.4642689
],
[
0.65291773,
0.34740966,
-0.12447612
],
[
-1.22458525,
-0.61230785,
0.33686002
],
[
0.44855191,
-0.66746703,
-0.74667247
],
[
0.27936197,
0.29257572,
0.7968716
],
[
0.91755399,
0.16443998,
0.55773597
],
[
0.39979018,
-0.2557264,
0.47618064
],
[
-0.9280035,
-1.21342291,
0.98558268
],
[
-0.33728764,
-0.79978674,
0.69241369
],
[
-0.30589671,
-0.2549862,
0.0482329
],
[
0.50598258,
0.7962017,
0.64626583
],
[
1.6431056,
-0.46397877,
0.94255777
],
[
0.1550341,
0.3087515,
0.35571535
],
[
-0.53371807,
-0.34423269,
0.1433574
],
[
0.65507967,
-0.20977803,
0.10044543
],
[
-1.04275425,
-0.87621182,
0.18179599
],
[
-0.4983462,
0.24374667,
0.3676609
],
[
-0.10262173,
-0.11360197,
-0.22596742
],
[
-0.93445466,
1.0060982,
-0.699762
],
[
-0.13756551,
-0.6221902,
1.04887039
],
[
0.95404359,
-1.00588216,
-1.08842249
],
[
-0.23469448,
0.93303166,
-0.21422389
],
[
-0.98345627,
-0.23137622,
-0.58413847
],
[
-0.65282637,
-0.5205716,
-0.65608458
],
[
-0.59889906,
-0.43506252,
-1.01521012
],
[
0.20478592,
2.15046911,
-1.44971225
],
[
-0.10915317,
-0.51260998,
0.95137279
],
[
0.23621851,
0.57871954,
-0.58608645
],
[
-1.34528946,
-0.51014044,
-0.60856075
],
[
-0.55343268,
-0.47296526,
0.13683348
],
[
0.25193203,
0.2476173,
0.58029962
],
[
-0.48220048,
-0.31128577,
-0.03225102
],
[
-0.52525583,
0.00289144,
-0.85006193
],
[
-0.98246302,
-0.04866856,
-0.2973033
],
[
0.33187429,
0.44278815,
0.06570449
],
[
-1.02976666,
0.24312698,
0.22938017
],
[
0.10872249,
1.15737051,
-0.4439779
],
[
0.11182349,
-0.27326604,
1.5977904
],
[
0.69650368,
0.22163464,
-0.02799424
],
[
-0.17830796,
-0.16931002,
-0.46557722
],
[
0.56676219,
0.30223956,
-0.93835929
],
[
0.18075996,
0.16811135,
0.83090013
],
[
-0.38054799,
-0.01121722,
0.58437559
],
[
0.88214636,
-0.75104267,
0.35870147
],
[
0.00885613,
-1.2611753,
-0.20957513
],
[
-0.4587142,
0.34091383,
-0.15420719
],
[
1.16799692,
0.65023928,
-0.43148771
],
[
-0.15133462,
0.19234447,
0.32123407
],
[
0.34927887,
-0.32198857,
0.63693269
],
[
-0.52376984,
0.2688745,
-0.1507548
],
[
-0.44081308,
-0.51732843,
0.29568463
],
[
0.83237831,
0.35340836,
0.07177419
],
[
-0.11868969,
-0.11629791,
-0.26235322
],
[
-0.62686121,
0.31048576,
0.17658848
],
[
0.65563672,
0.1468081,
0.2187369
],
[
-0.2123816,
0.85087051,
-0.41761343
],
[
0.15532199,
-0.2886286,
0.29925222
],
[
-0.14393438,
-0.42709843,
-0.66244238
],
[
-0.04535624,
0.05005285,
-0.01770848
],
[
0.44855489,
-0.11239564,
-0.32407512
],
[
0.28412097,
0.91341263,
0.4770331
],
[
-0.07677319,
0.0451398,
0.58383764
],
[
0.32380474,
-0.12758011,
0.04524908
],
[
-0.48079388,
0.7523443,
-0.22019482
],
[
0.01086075,
-0.34948257,
0.78227306
],
[
-0.0904439,
0.17881871,
-0.37631496
],
[
1.0344518,
0.3871079,
-0.26232323
],
[
-0.04148335,
-0.14428674,
-0.70997954
],
[
-0.1799097,
-0.7454484,
-0.28973278
],
[
-0.40741061,
0.09398815,
-0.35663618
],
[
0.79317622,
0.13451421,
0.31392742
],
[
0.00982239,
0.92961215,
-0.66864223
],
[
-0.75602519,
-0.49625903,
-0.34432474
],
[
-0.28775568,
-0.25186581,
0.21872929
],
[
-0.11612151,
-0.66577047,
-0.28700943
],
[
-1.14384714,
0.06122015,
-0.41232597
],
[
0.30027318,
0.06724257,
0.38359174
],
[
0.99201989,
-0.96205265,
-0.23113706
],
[
0.08101313,
-0.14229677,
-0.01623756
],
[
0.17829953,
-0.03416397,
0.33081477
],
[
0.27808736,
0.79933499,
-0.27223004
],
[
-0.60946457,
0.11161748,
-0.20602266
],
[
1.04312613,
0.11698294,
-0.20480526
],
[
0.53837513,
0.61279269,
0.02142603
],
[
0.23686744,
0.1678947,
0.17283138
],
[
0.13569641,
1.20802137,
1.02565225
],
[
-0.1660384,
-1.09432332,
0.02095046
],
[
-1.17985425,
-0.37014363,
-0.669794
],
[
0.03426877,
0.6145223,
0.1421045
],
[
0.72718096,
0.53045386,
0.17707968
],
[
-0.43826869,
0.61943074,
0.34383067
],
[
0.70498918,
-0.50048102,
-0.66837951
],
[
-0.15511405,
-0.32133945,
-0.66667964
],
[
0.62841048,
-0.4765309,
-0.51338127
]
] |
[
[
0.035991746778333715,
-0.0017270511965268593,
-0.00027724386577193026
],
[
-0.0017270511965268593,
0.03155163338656052,
0.009343494478483405
],
[
-0.00027724386577193026,
0.009343494478483405,
0.03386535856634065
]
] | true
| null | null | null | null | null | 2.601561
| 0.917913
| null |
CO_2351618205563090368690693
|
2351618205563090368690693235567706748849337151356485465808508631015397496022374538624181671770048357337846998689888767755256373563513986872787786241695400
|
10639471094204841983982911639090784694530715912847526536155501640529910752525396716244187705928786315152633889367958854360859604836281560487275750004340122
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24634492,
1.40632382,
8.50427506
],
[
1.04094047,
10.24684262,
6.52036789
],
[
1.68116989,
5.65706085,
4.11617787
],
[
2.2903909,
7.05985517,
1.02070929
],
[
0.04250893,
5.03786462,
10.15282865
],
[
9.23511846,
8.63626376,
4.79508639
],
[
7.47210797,
0.39469879,
8.10787196
],
[
5.78466094,
2.670099,
6.2468749
],
[
9.66713679,
2.41347084,
0.06825262
],
[
9.7410543,
0.72916606,
5.36491217
],
[
1.4727875,
9.91673066,
9.7028106
],
[
5.97313618,
6.5304223,
4.53456947
],
[
4.43897831,
10.63985773,
5.90008731
],
[
6.00377253,
2.6989139,
10.06433443
],
[
5.24618402,
6.48239316,
9.61469479
],
[
10.85624547,
5.99502793,
7.02315717
],
[
7.12933772,
4.89317537,
1.25387417
],
[
3.96242487,
1.11341153,
3.00894367
],
[
8.47271999,
7.9024774,
8.27864013
],
[
10.1711568,
5.94059329,
2.00904654
],
[
2.47050992,
2.08746165,
6.08635374
],
[
4.20748601,
9.64352861,
0.09993978
],
[
0.60378724,
2.71741064,
3.24671866
],
[
9.63430375,
10.31996898,
11.21871259
],
[
2.95398447,
7.57852859,
6.78119149
],
[
2.67940894,
1.20943185,
11.2759266
],
[
2.93793514,
4.27996817,
8.63579631
],
[
3.53220715,
4.15371302,
0.75930879
],
[
7.29433462,
8.21987579,
0.28690876
],
[
7.44710161,
11.04613996,
2.29132276
],
[
3.44213382,
8.53506459,
3.72897721
],
[
8.5834659,
3.79116602,
4.69362448
],
[
0.99388873,
5.15941688,
8.27403433
],
[
7.59798959,
7.56319178,
4.99146059
],
[
5.9606492,
0.40403479,
6.80198133
],
[
10.71536352,
10.11271682,
5.42704354
],
[
3.54209671,
8.55907904,
1.72376074
],
[
0.23543476,
4.73672266,
3.07059251
],
[
10.32104404,
2.24156609,
4.28139785
],
[
3.69574287,
6.1805244,
7.97648633
],
[
9.65134668,
7.66796509,
6.63518246
],
[
8.01294086,
9.82485536,
7.92382975
],
[
1.14862627,
6.48069826,
5.98187772
],
[
8.59272362,
8.75242712,
10.18857077
],
[
9.33522762,
1.05270439,
7.31713308
],
[
1.63994913,
8.79760654,
7.88822165
],
[
3.81197942,
6.22189845,
0.00213415
],
[
2.8540414,
0.07704038,
6.75513658
],
[
9.99804024,
4.45836023,
0.39139135
],
[
1.88294546,
3.72527595,
4.86434439
],
[
2.00303644,
4.23334311,
10.48607017
],
[
4.06652691,
2.23442439,
10.41364579
],
[
8.79384966,
0.6985271,
1.16861205
],
[
5.42934842,
3.72783179,
0.84320411
],
[
8.61530126,
9.4353702,
1.42461323
],
[
0.09501347,
9.62106642,
11.1329224
],
[
2.66633645,
5.19297852,
2.19682875
],
[
2.50505338,
8.40842241,
10.77762813
],
[
6.62381201,
4.3272678,
5.30144663
],
[
10.14775845,
7.40108108,
3.59910973
],
[
8.47298476,
10.56862941,
4.08473588
],
[
1.07212143,
0.79575505,
10.17976205
],
[
3.27195716,
10.76895547,
10.03605134
],
[
10.07020042,
6.32726305,
8.88525025
],
[
9.72756952,
4.74525641,
5.98069888
],
[
8.46470717,
6.64911623,
1.31784388
],
[
6.20748976,
9.9760992,
0.93763615
],
[
6.16271775,
5.61655577,
2.85773415
],
[
5.31512026,
8.20701233,
3.79682581
],
[
2.24207762,
9.07622207,
5.39287225
],
[
9.71502171,
0.75290476,
10.10027131
],
[
6.68120809,
6.21162028,
11.09371785
],
[
4.46136109,
8.85446401,
6.66323024
],
[
0.09057908,
10.59216451,
8.36192174
],
[
4.98373859,
4.48703725,
9.54094145
],
[
2.00482413,
1.39648784,
3.9654894
],
[
1.72985705,
2.65257003,
7.97933583
],
[
0.47167289,
6.30451784,
0.53462215
],
[
3.48572189,
11.30001946,
1.27042495
],
[
5.89272775,
1.07033136,
2.7151343
],
[
4.36888702,
1.69921572,
5.06629341
],
[
6.75238667,
6.98499913,
8.30734684
],
[
6.54501102,
0.6935651,
9.84115915
],
[
3.73186647,
6.60641911,
4.99637682
],
[
0.34851467,
1.03496515,
6.38870264
],
[
1.700193,
7.3680287,
3.05486438
],
[
8.67824213,
4.44240335,
2.78491867
],
[
10.64138994,
3.06435333,
9.54051863
],
[
2.90120043,
2.49366299,
1.67826001
],
[
7.78447468,
3.22802773,
11.29959517
],
[
11.2287158,
2.08771282,
1.46442584
],
[
3.85938431,
10.55209551,
3.94687563
],
[
7.95899724,
1.9320406,
5.18849701
],
[
5.43021049,
8.37148275,
10.5181984
],
[
6.63565763,
2.69160475,
8.11206027
],
[
3.97204638,
3.33412003,
7.05059723
]
] |
[
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_3236"
] | 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_4539513727688042346005048
|
4539513727688042346005048284911551376959824890350286476562279013431338848090758408967934068088157486818805120097138492246544744748013125125232568377401947
| 2025-04-16T20:21:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.326899
|
[
[
0.13350825,
0.45357607,
0.52334656
],
[
-1.28028333,
-0.26001061,
-1.75182333
],
[
-0.11659049,
1.08517316,
0.34700356
],
[
-0.60567864,
-0.582591,
1.0249757
],
[
0.34285455,
0.3922931,
-0.5898614
],
[
-0.23715002,
-0.17922711,
0.08801677
],
[
0.78820391,
-0.16595321,
1.13927912
],
[
1.46153595,
-0.25890189,
0.96910199
],
[
-0.41932698,
-0.77447459,
-1.42532507
],
[
0.14163096,
0.82215319,
-0.36200182
],
[
-0.49761355,
0.20854476,
0.57712661
],
[
-0.62372763,
0.30100093,
0.54320144
],
[
0.58193421,
-0.01277701,
1.05663733
],
[
-0.30363728,
-0.17568482,
-0.54238289
],
[
-0.72318876,
0.36242866,
0.73778999
],
[
-0.00721332,
-0.41786568,
0.12085441
],
[
-0.69548164,
0.21829224,
-0.62084703
],
[
0.31537595,
0.42201896,
-1.79542433
],
[
0.74369201,
-2.11013305,
0.5596156
],
[
-0.47845954,
1.46535867,
-0.57331323
],
[
-1.22873106,
1.17470364,
-0.74689067
],
[
1.92638023,
0.31312724,
-0.06122409
],
[
0.26309239,
-0.22600916,
0.14893503
],
[
0.25884575,
-0.07580517,
-0.1505587
],
[
0.81066572,
-0.77973401,
-0.51475824
],
[
-0.07296598,
-0.07130676,
-0.47771081
],
[
-0.74490218,
0.43988312,
0.83943332
],
[
-0.60860325,
-0.69266321,
-0.32185269
],
[
-0.02315928,
0.2571957,
-0.31271793
],
[
-1.06913394,
0.39987878,
-0.85907676
],
[
0.26829953,
-1.6886091,
-0.65266304
],
[
-0.14053216,
-0.79993106,
-0.3654893
],
[
0.04304565,
-0.18996435,
0.23958775
],
[
-0.01463062,
0.04447352,
-0.04240504
],
[
-1.08377827,
-0.69806942,
-0.52781166
],
[
0.80633737,
1.11451881,
0.10829604
],
[
-0.91214733,
-1.02097123,
0.94746605
],
[
0.45057938,
-0.73462927,
0.44188781
],
[
-0.05762859,
-0.17569217,
0.42267895
],
[
-0.18052796,
0.42155499,
0.32624592
],
[
0.30233794,
-0.2449132,
0.45098061
],
[
-0.82091964,
1.71705924,
-0.60124579
],
[
-0.11259088,
-0.0732852,
0.61719839
],
[
-0.2142646,
0.54727306,
0.0014908
],
[
-0.10284767,
0.51675328,
-1.15739206
],
[
-0.70092181,
0.79014814,
0.23520635
],
[
0.43232116,
0.33279193,
0.36437447
],
[
0.83788471,
0.31051972,
0.62987161
],
[
0.3753803,
0.09611199,
0.27090756
],
[
-0.23198298,
-0.94868821,
-0.03891001
],
[
1.06196153,
-0.06164246,
0.44888661
],
[
-0.78073869,
0.03468409,
0.03336513
],
[
-0.40881633,
-0.46440874,
0.58366441
],
[
0.9833712,
0.78559076,
0.04478845
],
[
0.66628014,
-0.00833368,
-0.18938178
],
[
-0.94265585,
0.48755798,
0.29575418
],
[
1.21594907,
-1.04337573,
-1.27666941
],
[
0.09053145,
0.78589629,
-0.56302548
],
[
-0.48273055,
-0.54873786,
-0.40055672
],
[
0.08846723,
-0.46233492,
-0.26309331
],
[
0.18399573,
-0.06448354,
0.30308756
],
[
1.02165055,
-0.68101536,
0.59964747
],
[
-0.20797828,
-0.70535061,
-0.57351864
],
[
1.12195939,
-0.11836654,
0.69454126
],
[
0.1580849,
0.34279599,
0.18014051
],
[
0.50086853,
-0.89941954,
1.36620705
],
[
-0.01331393,
0.50015078,
-0.22716482
],
[
0.08742232,
-0.29646475,
-0.67553281
],
[
-0.20780228,
-0.07670086,
0.21253375
],
[
-0.69224698,
0.16919528,
1.06001105
],
[
-0.01030513,
-0.09698753,
0.59129481
],
[
-0.76671724,
-1.27395346,
-0.19494922
],
[
-0.29210934,
-0.19265446,
0.16520961
],
[
-0.06822076,
0.46959352,
-0.0318035
],
[
0.21409147,
-0.60500697,
-0.17194871
],
[
-0.32075712,
0.4752288,
0.16661369
],
[
-0.02515663,
0.22973499,
-0.27545193
],
[
-0.54703765,
0.02583385,
0.37844539
],
[
0.28803597,
0.28939967,
0.53722161
],
[
0.30912046,
-0.35613103,
-0.22254849
],
[
-0.26249387,
-0.05444183,
-0.14241171
],
[
0.31907025,
-0.14674824,
-0.70271713
],
[
-0.22337735,
0.14330309,
-0.51909998
],
[
-0.0845856,
-0.14314915,
-0.13020119
],
[
-0.49854929,
-0.918904,
0.51668182
],
[
-0.03077436,
0.83460359,
-0.72925336
],
[
-0.31110896,
-0.16863495,
-0.09206895
],
[
0.76460706,
0.38796609,
-0.29173131
],
[
-0.32418209,
0.58241328,
-0.00497494
],
[
0.37381497,
0.27225695,
1.14408683
],
[
0.52866495,
0.45863194,
0.29340626
],
[
-0.0731018,
0.56187289,
-0.39307584
],
[
0.30465236,
0.75031086,
0.50330733
],
[
-0.15382906,
0.0762995,
-0.26729423
],
[
-0.58172776,
0.87296771,
0.08174093
],
[
0.97275411,
-0.96244007,
-1.01407727
]
] |
[
[
0.030616289467204294,
-0.004039517064459714,
0.00016781050635088636
],
[
-0.004039517064459714,
0.027467568736601552,
0.006661783851689568
],
[
0.00016781050635088636,
0.006661783851689568,
0.027498463139476615
]
] | true
| null | null | null | null | null | 2.306276
| 0.954593
| null |
CO_1346244626630837115478168
|
1346244626630837115478168197629097845787297051855589694892954829352474885867117304472126111823963643039652153459285415835883693428215300942042792840329278
|
322444255621736271645683264789097668608692789397624222714484211999687303644535725550870159576057594888437770043224575912680668513426763589398741257511491
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23558343,
1.45038807,
8.54795195
],
[
1.10175399,
10.24414415,
6.52748704
],
[
2.03562113,
5.5598959,
4.08362955
],
[
2.24665918,
7.02079462,
0.9027417
],
[
10.61308906,
5.25086653,
10.11884679
],
[
9.24979283,
8.61105789,
4.74985361
],
[
7.48698571,
0.46435015,
7.95172888
],
[
5.72833562,
2.68941294,
6.2136366
],
[
9.72721763,
2.40988708,
0.22305654
],
[
9.70405051,
0.62248304,
5.46526944
],
[
1.44766422,
9.98201946,
9.72639828
],
[
6.07522891,
6.52945011,
4.38977713
],
[
4.49649017,
10.65686576,
5.90509531
],
[
6.22954681,
2.6124275,
10.09948334
],
[
5.25992586,
6.41722977,
9.58044567
],
[
10.82959735,
6.08061158,
7.02545956
],
[
7.48028586,
4.95182132,
1.13774684
],
[
3.86463363,
0.94367718,
3.09215888
],
[
8.22703403,
8.08001214,
8.16401691
],
[
10.26932328,
5.9116558,
2.17319587
],
[
2.41573675,
2.06951938,
6.09072083
],
[
4.06541095,
9.62104433,
0.25081111
],
[
0.59633081,
2.6737589,
3.27775472
],
[
9.35723675,
10.46954727,
11.01305031
],
[
2.90179149,
7.55060737,
6.7582419
],
[
2.82024614,
1.32433084,
11.21527362
],
[
2.95913828,
4.18518107,
8.68139752
],
[
3.79004677,
4.20790045,
0.76173376
],
[
7.17858445,
8.19210559,
0.38724576
],
[
7.47136724,
11.01820571,
2.35286137
],
[
3.47474729,
8.50030847,
3.70889558
],
[
8.6260027,
3.79409765,
4.87174655
],
[
0.68156699,
5.43376298,
8.61543268
],
[
7.66020639,
7.45352252,
5.07214625
],
[
5.95179821,
0.51292572,
6.6506217
],
[
10.58353411,
10.03576277,
5.52185058
],
[
3.65590693,
8.38706054,
1.69274405
],
[
0.32178475,
4.77940176,
3.08439497
],
[
10.23168346,
2.24946845,
4.22753875
],
[
3.60980879,
6.10649338,
8.05483188
],
[
9.75411138,
7.7528794,
6.60573288
],
[
8.04775272,
9.83391526,
7.50287189
],
[
1.23112964,
6.43548814,
5.91139998
],
[
8.36350187,
8.7898501,
10.10875726
],
[
9.42529019,
0.91754738,
7.4887572
],
[
1.91044443,
8.7942275,
7.94986608
],
[
3.41004558,
5.9270436,
10.98702123
],
[
2.76507769,
0.05675867,
6.56583451
],
[
9.63003727,
4.56382589,
0.58312158
],
[
1.95698816,
3.71396804,
4.89415753
],
[
2.47951589,
3.38888096,
10.54007497
],
[
4.68403277,
1.63155405,
10.68676989
],
[
8.74391795,
0.77172699,
1.10329696
],
[
5.67563383,
3.77205896,
0.79758103
],
[
8.49097054,
9.54914813,
1.29795791
],
[
11.17093191,
9.70044907,
10.85441303
],
[
2.92160076,
5.29725775,
2.26718504
],
[
2.31492403,
8.50366723,
10.91778499
],
[
6.73343256,
4.39477392,
5.49370571
],
[
10.12573312,
7.49447363,
3.45543766
],
[
8.48177332,
10.55838398,
4.07600249
],
[
1.13366877,
0.91085275,
10.02092854
],
[
3.23828381,
10.86311027,
10.17931634
],
[
9.44014957,
6.24912166,
8.73232465
],
[
9.89521686,
4.60958527,
6.10099583
],
[
8.54658821,
6.83712673,
1.10790639
],
[
6.03917987,
9.74265244,
1.2621222
],
[
6.3992304,
5.68630015,
2.71308037
],
[
5.44569017,
8.20278675,
3.67129336
],
[
2.20651189,
8.99120795,
5.26087936
],
[
9.8905109,
0.87757299,
10.09263259
],
[
6.74115682,
6.23663616,
11.00918671
],
[
4.53157995,
8.84269215,
6.55698772
],
[
0.20911984,
10.67017153,
8.24047439
],
[
4.94602014,
4.32886618,
9.54063488
],
[
1.94698133,
1.26479699,
3.92953111
],
[
1.61722364,
2.67769206,
7.93330896
],
[
0.37389128,
6.21622371,
0.39204065
],
[
3.21027353,
11.18912026,
1.3735242
],
[
5.88136217,
0.86030222,
2.83446722
],
[
4.3218908,
1.75097772,
5.061132
],
[
6.50517054,
7.18105961,
8.30251558
],
[
7.16959547,
0.54394841,
9.85979354
],
[
3.78161657,
6.5987771,
4.91097931
],
[
0.42358008,
1.12692791,
6.21087276
],
[
1.76437163,
7.30107967,
3.06415903
],
[
8.85143188,
4.65557599,
3.05254454
],
[
10.49281148,
3.26510743,
9.77459532
],
[
3.23407193,
2.40779893,
1.69753996
],
[
7.8626487,
3.19256374,
10.99512617
],
[
11.25484797,
2.16470064,
1.50125571
],
[
4.02387942,
10.43930745,
4.01771739
],
[
7.90919469,
1.88317511,
5.3131658
],
[
5.27366963,
8.24021313,
10.59900563
],
[
6.70174992,
2.4353993,
8.02699075
],
[
3.93063585,
3.32495306,
7.1368721
]
] |
[
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_3622"
] | 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_4533437204466692395346604
|
4533437204466692395346604134760491132949925999978773018381627184505852405333387574707539160508101189819442509623662181193012899217084405805737749932640799
| 2025-04-16T17:27:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.666617
|
[
[
0.38983589,
0.57786941,
0.02330553
],
[
-0.49619438,
0.01361144,
0.00327545
],
[
0.22364115,
-0.34014958,
0.06875671
],
[
-0.19178393,
0.7916407,
0.38247652
],
[
0.36169382,
0.22572317,
-0.83531363
],
[
0.29851439,
1.34023742,
-1.34891271
],
[
-0.74479195,
-0.11090132,
-0.66288295
],
[
-0.064174,
0.43566502,
0.03771791
],
[
0.41183537,
0.63352298,
0.47840267
],
[
0.50614984,
-0.08106573,
0.8270535
],
[
-0.50431287,
0.30214005,
-0.67433347
],
[
-0.2371991,
0.22560639,
0.49036455
],
[
0.46887838,
-0.15404599,
-0.17093621
],
[
0.03437783,
-0.3182015,
-0.18515568
],
[
-0.62068349,
-0.06528146,
0.96230749
],
[
-0.58130976,
-0.0764496,
0.31380225
],
[
-0.08832492,
-0.94483226,
-1.04748519
],
[
-0.21482539,
1.59388,
-1.01785404
],
[
0.50553552,
-0.8852553,
-0.62827335
],
[
0.36319318,
0.48991729,
0.41896228
],
[
-0.47527114,
-0.01718903,
-0.49476295
],
[
-0.18349156,
-1.23959383,
-0.81909126
],
[
0.00317233,
-0.58186286,
0.26836044
],
[
1.24438467,
0.61132682,
-0.01142969
],
[
0.46324948,
-0.20350846,
1.11267392
],
[
-0.31842118,
-0.44703285,
0.73147472
],
[
-0.55105376,
0.39353057,
1.73572555
],
[
1.17395095,
0.50528358,
-1.07268626
],
[
-0.0138574,
0.03045511,
0.54056347
],
[
0.84903944,
-0.03457981,
-0.0251018
],
[
-0.50910289,
-1.14899352,
-0.36447266
],
[
0.14006036,
0.23338724,
1.13667066
],
[
-0.33057821,
0.14233552,
0.20675988
],
[
-1.3144083,
-0.49297705,
-0.25177905
],
[
-0.95377127,
-0.16252725,
-0.09060749
],
[
0.03251263,
-0.58258756,
0.37312053
],
[
0.77754467,
0.19633418,
-0.65907949
],
[
0.18059575,
-0.25860134,
0.09712037
],
[
0.03240721,
0.45174915,
-0.69433531
],
[
0.50990519,
2.04771006,
-0.43966603
],
[
1.42613774,
-0.75518307,
1.13112088
],
[
0.2031175,
0.84797806,
0.16007651
],
[
0.37571535,
0.52972587,
-0.57123545
],
[
-0.77626755,
-1.1401639,
-0.14161988
],
[
-0.19884336,
-0.87989502,
0.34923614
],
[
-0.31267995,
-0.54603923,
0.81122854
],
[
-0.14363582,
-0.31655903,
0.41052467
],
[
-0.34050654,
0.46273889,
0.2727625
],
[
0.06206264,
-0.33529769,
-0.29106084
],
[
0.83025123,
0.39437181,
0.76944915
],
[
-0.23019578,
0.34382237,
0.42302771
],
[
0.11461718,
-0.4589685,
-0.10750675
],
[
-0.1830589,
-0.18913715,
0.14453407
],
[
-0.09075003,
0.43838005,
0.2914391
],
[
-0.64798146,
0.05332837,
0.58595308
],
[
-0.32320636,
0.3755886,
-0.45045998
],
[
-0.68006278,
-0.01584798,
-0.37067298
],
[
-0.00507732,
-0.74141641,
-0.31739811
],
[
-1.13357178,
0.29109747,
-0.36220992
],
[
0.60878723,
-0.17375507,
-0.11609648
],
[
-0.53631372,
0.44584916,
0.05364287
],
[
-0.34046022,
-0.5687342,
-0.21175669
],
[
-0.80675849,
0.66621077,
0.70338024
],
[
-0.64437864,
0.06613588,
0.40613547
],
[
-0.10575369,
0.15831147,
-0.14533137
],
[
-0.78230369,
0.76299641,
-1.4223421
],
[
1.1731378,
0.25933894,
0.42572575
],
[
-0.81181729,
-0.15262254,
0.89259845
],
[
0.09783257,
0.57121108,
0.40653978
],
[
-0.18955216,
-0.18813836,
-0.61980534
],
[
-0.37392649,
0.04606403,
0.19078084
],
[
1.25113534,
0.36838658,
0.30815029
],
[
-0.11891067,
-0.3641069,
-0.53481419
],
[
0.51923772,
-0.68236557,
-0.8411976
],
[
0.54267556,
0.16496181,
-0.18851048
],
[
-0.76485564,
-0.02324182,
0.55032075
],
[
-0.07354252,
-1.19483341,
-0.6194699
],
[
0.90264207,
0.19139114,
0.34481814
],
[
-0.15355521,
0.53760058,
-0.82124272
],
[
-0.0495835,
-0.0789892,
0.07094731
],
[
-0.00620608,
0.33258511,
0.97947066
],
[
0.70839251,
0.17075394,
-0.60590847
],
[
0.5307881,
-0.03599391,
0.39727142
],
[
-0.39326939,
0.194744,
0.25864528
],
[
0.5218552,
0.55112304,
-0.294277
],
[
0.1024788,
-0.27728334,
0.85935134
],
[
0.04748077,
-0.29504227,
-0.56677098
],
[
-0.00766571,
-1.15409789,
0.04186584
],
[
-0.55348732,
-0.13732044,
-0.07151048
],
[
0.26576826,
-0.22916004,
0.18154866
],
[
-0.55865859,
-0.00499398,
-1.17331176
],
[
0.42108984,
0.00175748,
1.5875711
],
[
0.75372059,
-0.66663917,
-0.444651
],
[
-0.75294835,
0.35750378,
-0.24292774
],
[
0.62131602,
-0.00500612,
0.28156067
],
[
0.47400188,
-0.97042917,
-1.39417742
]
] |
[
[
0.02076364323890152,
-0.007507859154750189,
0.00551825373383953
],
[
-0.007507859154750189,
0.010541001891269141,
0.007529366658699905
],
[
0.00551825373383953,
0.007529366658699905,
0.018961781669757843
]
] | true
| null | null | null | null | null | 2.155557
| 0.932217
| null |
CO_1074277226373580044267081
|
10742772263735800442670814761453638680440326620444582541898739348470770510956757381481501119094721226785913902210082154932382160541868359700880290896217969
|
6250715025395008212595581675576576366641000027876146978606649047389566846637771805095353273532731979398861269079465615575451910211889526908505626630753380
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.13277214,
1.63254278,
8.82930175
],
[
1.11221819,
10.46242993,
6.46520521
],
[
1.8379318,
5.71002502,
4.124731
],
[
2.1727257,
6.98047592,
0.95926449
],
[
10.671193,
5.38137355,
10.34308603
],
[
9.11068691,
8.56872853,
5.06295108
],
[
7.64649786,
0.30027944,
7.79441795
],
[
5.87171585,
2.47484597,
6.10922176
],
[
9.62169362,
2.43849148,
0.21532673
],
[
9.70307991,
0.60541473,
5.22787535
],
[
1.49051451,
10.04964419,
9.82718653
],
[
6.01767638,
6.39042111,
4.54454492
],
[
4.57154063,
10.20861649,
5.94995818
],
[
6.19746378,
3.02339644,
9.96243905
],
[
5.13825917,
6.48459018,
9.45947031
],
[
10.86929145,
5.93629112,
7.19373376
],
[
7.28459823,
5.0841396,
1.26961375
],
[
4.00647632,
0.86644295,
3.00617461
],
[
8.22647208,
7.94784443,
8.21538702
],
[
10.05887755,
6.10929778,
2.25311215
],
[
2.48183222,
2.12272714,
5.83983347
],
[
4.21220613,
9.51458235,
0.34065105
],
[
0.50751348,
2.8556698,
3.35923311
],
[
9.20809476,
10.54107344,
10.83745915
],
[
2.76385319,
7.60433606,
6.86995173
],
[
3.36867119,
1.17534588,
10.9723387
],
[
2.91946956,
4.12773322,
8.50057845
],
[
3.65772135,
4.11987833,
0.82411359
],
[
7.23008258,
8.13875938,
0.272266
],
[
7.44704462,
10.90749073,
2.25006869
],
[
3.44413892,
8.46300819,
3.70821988
],
[
8.6069831,
3.82775344,
4.8585372
],
[
0.78442923,
5.39852853,
8.76844768
],
[
7.64498978,
7.29354824,
5.10314277
],
[
6.04069089,
0.198813,
6.45119225
],
[
10.68067912,
10.14061244,
5.45154947
],
[
3.73335358,
8.07171959,
1.7949255
],
[
0.11678127,
4.9179761,
3.19265381
],
[
10.12755185,
2.33202848,
4.33317787
],
[
3.41713233,
6.03066197,
8.10296411
],
[
9.66193324,
7.60999971,
6.70275689
],
[
7.9641796,
9.59831373,
7.14303481
],
[
1.16269134,
6.37658591,
6.08047404
],
[
8.47108491,
8.7568998,
10.02628322
],
[
9.36919973,
1.13923622,
7.12420453
],
[
1.68375043,
8.96986534,
7.92801783
],
[
3.36727517,
5.95932443,
11.03589318
],
[
3.00749315,
0.08816136,
6.39656773
],
[
9.46522742,
4.79003941,
0.66995035
],
[
1.66820277,
3.76566603,
4.86373554
],
[
2.95398515,
3.18297554,
10.35631146
],
[
5.20646352,
1.49810825,
10.4794451
],
[
8.63976414,
0.75766,
1.0487761
],
[
5.60857218,
3.90381246,
0.7099201
],
[
8.57714798,
9.51508504,
1.0839232
],
[
11.1060589,
9.83358047,
10.77626258
],
[
2.87303607,
5.13135528,
2.35871988
],
[
2.23945517,
8.71794994,
11.22454052
],
[
6.71438113,
4.44234183,
5.47931186
],
[
9.9351235,
7.55489753,
3.6478089
],
[
8.54519944,
10.53613331,
4.01657242
],
[
1.51744972,
0.92087804,
10.13527974
],
[
3.58788623,
10.56515418,
10.00528345
],
[
9.6778584,
6.35851279,
8.90283405
],
[
9.85134272,
4.56407627,
6.24167226
],
[
8.30835041,
6.88598123,
1.54273535
],
[
6.04228756,
9.5768184,
1.29555366
],
[
6.17877195,
5.98655286,
2.67046812
],
[
5.25415753,
8.38359732,
4.56021969
],
[
2.38015448,
9.03489243,
5.44759149
],
[
10.06394616,
1.0355885,
10.17078043
],
[
6.52310624,
6.11414728,
11.00065918
],
[
4.36764383,
8.81866908,
7.29514774
],
[
0.31494781,
11.06006648,
8.28530894
],
[
4.9645665,
4.44176663,
9.31648968
],
[
2.122132,
1.58997516,
3.65579714
],
[
1.44398846,
2.90459941,
7.81268606
],
[
0.13471448,
6.43054936,
0.58195792
],
[
3.51558658,
11.10361806,
1.29493688
],
[
6.00428961,
0.78660111,
2.70127147
],
[
4.41322919,
1.90198794,
4.79112388
],
[
6.56683899,
6.89829702,
8.23296981
],
[
7.63315391,
11.20012443,
9.62678297
],
[
3.67394754,
6.48070381,
4.83834986
],
[
0.54605446,
1.01587916,
5.91659243
],
[
1.62181166,
7.3987651,
2.96375575
],
[
8.59500596,
4.779282,
3.14496252
],
[
10.73874647,
3.447929,
10.00767897
],
[
3.56965301,
2.24987076,
1.4537611
],
[
7.85085713,
3.26977248,
10.98660385
],
[
11.11762354,
2.4643122,
1.62695516
],
[
3.81160895,
10.39657873,
3.76935652
],
[
7.64857944,
2.08381047,
5.27607829
],
[
5.4551815,
8.26222588,
10.50425354
],
[
6.55729747,
2.23236332,
8.03014195
],
[
3.90831913,
3.21701971,
7.06288084
]
] |
[
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_5513"
] | 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_4551288618344338829373769
|
4551288618344338829373769900515182798605619921155311578449900131101578983428636616133592409447356580118186286986379598538903524391497160992338434414505895
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.544821
|
[
[
0.04565173,
0.05879474,
-0.23035309
],
[
0.47020296,
0.60643675,
1.1430004
],
[
0.12265339,
-0.02110165,
-0.17398342
],
[
0.11593872,
-1.45298467,
-0.68319802
],
[
-0.6429128,
-0.32429545,
0.92012704
],
[
-0.57018175,
-0.91397049,
-0.51647833
],
[
-0.75868494,
0.67477595,
1.30435736
],
[
-0.08502026,
-0.75555341,
0.24942749
],
[
-0.46752074,
0.73618893,
-0.63603187
],
[
0.2837549,
0.86384865,
0.75306265
],
[
0.6486883,
0.57783972,
-0.14408367
],
[
0.83929562,
0.75247906,
-0.39563739
],
[
-0.88020037,
0.00479763,
1.68561286
],
[
0.82009523,
-0.01342552,
-0.06792063
],
[
0.1731766,
-0.02665163,
-0.36133701
],
[
0.17795144,
0.14376717,
0.99050733
],
[
0.21752311,
-0.47651001,
0.42743333
],
[
-0.83734396,
1.33535649,
0.06925794
],
[
-0.64596273,
-0.36041006,
0.74874787
],
[
-0.21042143,
-0.85011972,
0.02992085
],
[
-0.46771018,
-0.28890022,
0.86755951
],
[
0.32034356,
-0.1137718,
-0.49929821
],
[
-0.28254193,
0.67219094,
0.51372865
],
[
0.70999676,
0.60837895,
-0.83051909
],
[
-0.52732538,
0.02889927,
-1.52584447
],
[
-0.09564576,
0.03162233,
-0.67211842
],
[
0.15033323,
-0.11239734,
0.19389611
],
[
0.42850465,
-0.25108692,
-0.83681724
],
[
1.26196545,
0.87538632,
0.35100885
],
[
-0.53550549,
-0.89962937,
0.0837012
],
[
0.17683625,
-0.76734526,
0.68946441
],
[
0.41614892,
0.60766298,
-1.03876635
],
[
-0.06647416,
1.14230975,
-0.23525307
],
[
-0.96808664,
0.20948985,
0.87808317
],
[
0.43389831,
0.4471831,
-0.73150646
],
[
0.41102561,
0.25009391,
0.09534927
],
[
-0.12306466,
0.09974749,
0.43277128
],
[
1.49703222,
-0.30812397,
0.48492057
],
[
-0.03427537,
-0.44370455,
0.01882427
],
[
0.42786811,
-0.72167721,
1.14436897
],
[
0.48700128,
-0.11492153,
-0.80663326
],
[
0.54951806,
-0.46590643,
-0.45834441
],
[
0.25035262,
-0.43063094,
0.29112074
],
[
-0.28553634,
-0.51481203,
0.14332
],
[
0.16005848,
-1.15653933,
-0.77149814
],
[
0.02819993,
-0.21702856,
-0.51729944
],
[
-1.4819895,
1.45184336,
1.17109682
],
[
0.26319062,
-0.46404926,
-0.640395
],
[
-0.27448518,
-0.02625953,
-0.77580695
],
[
0.33162212,
0.80146408,
0.06009623
],
[
0.00571294,
0.24425295,
-0.49495362
],
[
-0.22468322,
-0.00527229,
0.27291339
],
[
-0.08125766,
0.81688846,
0.0744617
],
[
0.04570798,
-0.21560608,
-0.18156065
],
[
-0.31920904,
-0.81193322,
0.31472262
],
[
-0.28861925,
0.03207655,
0.22942647
],
[
-0.38958743,
0.52074088,
1.09936562
],
[
0.3013,
-0.87871935,
-0.05336915
],
[
-0.1366829,
0.44033435,
0.58363426
],
[
0.49339652,
0.20236653,
0.05644124
],
[
0.40675046,
0.10935626,
0.21944158
],
[
-0.4639616,
-0.74081482,
-0.17258247
],
[
-0.91513391,
0.14301767,
-0.26450904
],
[
0.06764231,
0.09558834,
-0.65775534
],
[
0.78828104,
0.61492698,
0.54277452
],
[
-0.03095145,
0.04445389,
0.14807459
],
[
0.16273382,
0.14484075,
0.48402834
],
[
-0.5305633,
-0.76438795,
-0.37960642
],
[
0.00415704,
0.24626067,
0.04491349
],
[
-0.34496895,
-0.42105406,
-0.33406785
],
[
-0.17418143,
0.26631016,
-0.60581782
],
[
-1.19612821,
-0.56390157,
-1.04622975
],
[
0.07190976,
0.7310574,
0.40696381
],
[
-0.19317734,
0.32148122,
0.38089851
],
[
0.19171362,
-0.93627557,
-0.26561996
],
[
-0.20486671,
0.21454042,
-0.58955393
],
[
-0.15485097,
-0.04980689,
0.07342348
],
[
0.67733855,
0.32011358,
-0.00703448
],
[
0.58188083,
-0.79213102,
0.50539237
],
[
0.92639964,
0.18918096,
-0.28818739
],
[
0.09693069,
-0.41620414,
-0.24640304
],
[
0.76759707,
0.23071852,
-0.69272227
],
[
0.19720102,
0.70234688,
-0.2430068
],
[
-0.63780725,
0.08256525,
-0.31881882
],
[
-0.10148492,
-0.57352519,
-0.80678642
],
[
0.03176382,
0.97774485,
-0.14515293
],
[
-0.63111458,
0.11502977,
-0.98226893
],
[
0.30958406,
-0.08015723,
0.17569911
],
[
-0.00598727,
-0.38468191,
0.73676118
],
[
-0.4019113,
0.3356848,
0.18813762
],
[
0.78169102,
-0.06584459,
0.18736213
],
[
-0.11489654,
-0.36030469,
-0.09309371
],
[
-0.04511294,
-1.49085903,
0.62395069
],
[
-0.20839205,
-0.10943365,
0.12846402
],
[
-0.15158757,
0.08169885,
-0.47965885
],
[
-0.79305146,
0.88695427,
-0.27166515
]
] |
[
[
0.05330966890363952,
-0.0013131518539756738,
-0.0027056527000347053
],
[
-0.0013131518539756738,
0.03687872221634156,
0.005625097803199701
],
[
-0.0027056527000347053,
0.005625097803199701,
0.03682385321572157
]
] | true
| null | null | null | null | null | 2.382354
| 0.891665
| null |
CO_7718050583181929992254306
|
7718050583181929992254306418891961774160085569445928024760930178610562813835174560305837966263887724204747592170742113758375927013383204186533994591220090
|
6736441305748187589746385370895041138872462036041959951327585677639342521042182188236995471112218538208720638726288933107204231996453726209268079386976683
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26292016,
1.47357139,
8.37561645
],
[
1.03993667,
10.37053005,
6.29719907
],
[
2.00306136,
5.57079356,
4.02865505
],
[
2.21982604,
7.15408327,
0.82215358
],
[
11.23716549,
4.99870074,
10.12269918
],
[
9.15078683,
8.57240905,
4.79509613
],
[
7.58615044,
0.40056908,
8.36349439
],
[
5.90923309,
2.65353395,
6.38309542
],
[
9.73267133,
2.30033542,
0.08723822
],
[
9.57110128,
0.72226772,
5.33983658
],
[
1.39992364,
9.89470352,
9.67040741
],
[
5.75694307,
6.39757187,
4.48508607
],
[
4.61190374,
10.50800418,
5.9549152
],
[
5.96153494,
2.53273861,
10.29270634
],
[
5.19865236,
6.43813041,
9.74550851
],
[
10.82053937,
5.97958144,
6.94254197
],
[
7.3171648,
4.87113339,
1.28210673
],
[
4.11746026,
1.04029752,
3.09143288
],
[
8.44711543,
7.93934681,
8.45377052
],
[
10.26960392,
5.97021327,
2.07914666
],
[
2.57604492,
2.10115318,
5.91564641
],
[
4.55180977,
9.99206447,
0.14092568
],
[
0.75579878,
2.56210923,
3.06817422
],
[
9.50389824,
10.3206764,
0.02084298
],
[
2.95733994,
7.53343528,
6.73605048
],
[
2.39966386,
1.2766017,
0.11504434
],
[
2.81697462,
4.20555466,
8.55822717
],
[
3.58914041,
4.20239372,
0.58632013
],
[
7.21908623,
8.09145454,
0.52213574
],
[
7.53767967,
11.12238966,
2.37802838
],
[
3.23579471,
8.95598936,
3.27579323
],
[
8.46631902,
3.87308139,
4.79938414
],
[
0.83963791,
4.98180385,
8.22196372
],
[
7.48623308,
7.51788581,
4.64996945
],
[
5.97814599,
0.29207504,
6.94935896
],
[
10.52311486,
10.13783852,
5.38619484
],
[
3.4239815,
8.77215595,
1.23571313
],
[
0.1655985,
4.67182064,
3.06641418
],
[
10.33469649,
2.13492714,
4.15466357
],
[
3.48276431,
6.24841073,
8.0984869
],
[
9.52213394,
7.679884,
6.71821448
],
[
7.85634505,
9.81514605,
8.07065733
],
[
1.07329744,
6.5786386,
5.76385501
],
[
8.52665795,
8.75177851,
10.40326486
],
[
9.24877034,
1.27096729,
7.37665763
],
[
1.85538644,
8.91462086,
7.75972652
],
[
3.77793084,
6.13216229,
11.15931425
],
[
2.95136916,
0.13438366,
6.64336591
],
[
10.06218725,
4.33647794,
0.54570143
],
[
1.87979188,
3.59271794,
4.68172278
],
[
1.94652112,
4.15670017,
10.47332828
],
[
3.9572782,
2.21527621,
10.69158393
],
[
8.92636995,
0.60577173,
1.25320867
],
[
5.53585255,
3.84760701,
0.88510351
],
[
8.59228324,
9.46238665,
1.59265562
],
[
0.06556762,
10.05133037,
11.1645834
],
[
2.83212722,
5.25654002,
2.06142147
],
[
1.82441088,
8.20623784,
10.51518021
],
[
6.54619564,
4.37996699,
5.34668213
],
[
10.06392135,
7.38931671,
3.57930375
],
[
8.28309831,
10.663811,
4.2201273
],
[
1.10926695,
1.1016885,
9.97079131
],
[
3.17240235,
10.78592023,
10.2680478
],
[
10.05042536,
6.32873861,
8.98727048
],
[
9.67346049,
4.63582213,
6.11063727
],
[
8.52970004,
6.65816752,
1.27857486
],
[
6.19682004,
9.8514031,
1.30858752
],
[
6.33541183,
5.77909371,
2.78354712
],
[
4.73548706,
7.8733907,
3.57676049
],
[
2.39931015,
9.29481545,
5.14444171
],
[
9.3868352,
0.58690825,
10.05010644
],
[
6.66550873,
6.22385008,
11.24060763
],
[
4.6422061,
8.56909595,
6.44142675
],
[
0.18579002,
10.69013193,
8.15628268
],
[
4.77068355,
4.44287024,
9.62791366
],
[
2.07952768,
1.14479767,
4.02262467
],
[
1.71072994,
2.64233831,
7.7625111
],
[
0.27805211,
6.33220681,
0.52651495
],
[
3.36643474,
0.08239122,
1.43951465
],
[
5.95729803,
1.04225583,
2.5090074
],
[
4.51660828,
1.94685104,
4.97908849
],
[
6.779126,
6.9436568,
8.58823995
],
[
6.33983398,
0.5006412,
10.10742615
],
[
3.72458961,
6.02810104,
5.16653411
],
[
0.40296155,
1.082691,
6.32016871
],
[
1.87645012,
7.39756111,
2.93325071
],
[
8.76375475,
4.52345824,
2.96799187
],
[
10.51604352,
3.09184313,
9.60708609
],
[
2.63293739,
2.63531467,
1.68012735
],
[
7.76776133,
2.99174949,
11.28707103
],
[
0.00391028,
1.92005586,
1.31018272
],
[
4.45740775,
10.61327713,
3.96935471
],
[
7.79012258,
2.10175943,
5.21020125
],
[
5.45895254,
8.43271195,
10.57444339
],
[
6.69708294,
2.48401101,
8.34486533
],
[
4.1375155,
3.07046755,
7.22544177
]
] |
[
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_1202"
] | 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_1053855330798463706225559
|
10538553307984637062255599710985700710727132664358283213529509456887106445369207481467391772418306519933919400828006852602023492856244959879733007543555654
| 2025-04-16T20:21:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.794793
|
[
[
0.8133359,
0.45274277,
0.0337273
],
[
-0.75745528,
-0.87872221,
0.87011909
],
[
0.21141661,
-0.65946368,
-0.17741748
],
[
0.09135194,
0.93448309,
-0.80004636
],
[
-0.66618047,
1.00285567,
0.07127471
],
[
-0.24340697,
-0.4255795,
-0.3456387
],
[
-0.73675243,
0.02351643,
0.38961757
],
[
0.80879202,
0.1647629,
-0.37611229
],
[
-0.32561941,
0.35819713,
0.89285877
],
[
-0.9982671,
-0.70293141,
0.37762654
],
[
0.43384747,
-0.04087203,
-0.78755078
],
[
-0.88245464,
0.91180685,
0.83936879
],
[
0.44463872,
-0.69814211,
0.58362348
],
[
1.09267357,
-0.67703999,
0.28804058
],
[
0.73055603,
0.71145922,
0.46632946
],
[
-0.59300666,
0.38764746,
-0.38664572
],
[
0.05727639,
-0.49363469,
0.16788185
],
[
-0.11687752,
0.50357377,
-0.83961897
],
[
0.65085324,
-0.21607992,
-0.67308649
],
[
-0.86810187,
-0.50975254,
0.16460237
],
[
0.22315198,
-0.02330089,
-2.58544954
],
[
-0.44550943,
0.36813016,
0.58121283
],
[
-0.29446161,
-0.17648081,
-0.5673323
],
[
-0.91817483,
-1.0191239,
0.44117036
],
[
-0.68886733,
0.69423377,
0.70303971
],
[
0.79608637,
-0.29683506,
0.16427067
],
[
0.57015958,
1.44093275,
-0.61187173
],
[
0.48470635,
-0.97997541,
0.99013084
],
[
0.09349955,
-1.60918653,
0.73303916
],
[
-0.36410076,
-1.26471804,
0.3934407
],
[
0.83168208,
1.2252301,
0.39610702
],
[
1.37799406,
1.12149616,
0.14449436
],
[
0.03616359,
-0.31555929,
0.73133225
],
[
0.74524688,
0.27982777,
0.50005159
],
[
0.17385481,
0.27930996,
-0.27198539
],
[
0.32464139,
0.10555367,
0.59207653
],
[
-0.02224504,
0.29366037,
-1.81004241
],
[
-0.19918657,
0.53446485,
-0.81449239
],
[
0.21837462,
0.1449782,
-0.17248578
],
[
-0.02837098,
-0.26627547,
-0.30114304
],
[
-0.31242594,
0.62667973,
0.18240441
],
[
0.21406027,
1.40886682,
-0.41119805
],
[
0.56571831,
0.04009615,
-0.2816695
],
[
0.52032022,
0.45415236,
0.37387239
],
[
-0.56005413,
-0.37861679,
-0.20882466
],
[
-0.40542513,
-0.2235651,
-0.40074105
],
[
-0.47828457,
-0.19684323,
1.26085227
],
[
-0.34032589,
0.15488575,
0.33822938
],
[
-0.20574893,
-0.16092729,
1.02177701
],
[
0.6301408,
0.33844314,
0.51699437
],
[
-0.57019742,
0.31682211,
-0.13620896
],
[
-1.22126041,
-0.30186712,
0.14169355
],
[
0.04235944,
0.89053855,
0.56177302
],
[
-0.16834777,
0.26615795,
-0.68994354
],
[
-0.47061455,
-0.23229754,
0.62322519
],
[
0.92258725,
-0.16198026,
-0.34558884
],
[
-0.10910455,
0.23932853,
-0.45570508
],
[
-0.36269572,
-0.15807122,
1.34597051
],
[
-0.85079336,
-0.18789209,
0.10163332
],
[
-0.14981032,
0.7029955,
0.16479241
],
[
-0.03330542,
0.30706951,
-0.55064898
],
[
0.02338755,
1.05086545,
0.4351259
],
[
-0.38688619,
0.52694767,
-0.08938869
],
[
0.58120848,
-0.4705961,
0.03079753
],
[
-0.13685009,
-0.48463509,
0.0079675
],
[
0.76869175,
0.1042083,
0.54957878
],
[
0.20881291,
0.14580085,
0.18034467
],
[
0.80968728,
-0.32555876,
-0.87704946
],
[
0.46649342,
-0.94100931,
0.83691077
],
[
0.08121358,
-0.35604252,
-0.52566699
],
[
-0.38588283,
-0.25899717,
-0.26016348
],
[
-0.47061142,
0.55016066,
-0.92920785
],
[
0.40551884,
0.73756868,
-0.12326244
],
[
-0.15812293,
-1.35044891,
-0.53416257
],
[
0.04987179,
-0.11801417,
0.36952334
],
[
0.72400693,
-0.41071429,
0.45544945
],
[
-0.08776309,
-0.38192762,
0.35579943
],
[
0.85504846,
0.50760674,
-0.20968387
],
[
-0.28269965,
0.52356878,
0.47480356
],
[
0.34175896,
-0.29818255,
-0.29441564
],
[
0.30613289,
-0.37740457,
0.71482484
],
[
-0.92309049,
-0.45426414,
0.2944994
],
[
0.36887431,
0.44042989,
-0.26699647
],
[
-0.29637797,
0.15428492,
-0.71399983
],
[
-0.30042157,
-0.30238775,
-0.33102368
],
[
-1.13430123,
-1.11477642,
1.00734873
],
[
-0.27127766,
0.34425501,
-0.71981503
],
[
1.10054652,
-0.51788233,
-2.00659473
],
[
0.20837151,
0.21523995,
-0.83856426
],
[
0.03932889,
0.00805048,
0.0366513
],
[
-0.1373261,
0.20142545,
-0.2220902
],
[
-0.01283116,
0.58159863,
0.02101173
],
[
-0.32916711,
-1.62618378,
0.45697624
],
[
0.58424316,
-1.13987941,
-0.76121557
],
[
0.10140405,
0.10218107,
-0.56055589
],
[
-1.38028438,
0.30340419,
0.77692424
]
] |
[
[
0.04347941676693327,
-0.0076247551745575945,
0.0029709373474837313
],
[
-0.0076247551745575945,
0.035010152964279236,
0.004059583098118318
],
[
0.0029709373474837313,
0.004059583098118318,
0.029835551661046934
]
] | true
| null | null | null | null | null | 2.595166
| 0.983078
| null |
CO_7077331545266216630410632
|
7077331545266216630410632455138716817602494678484677648954778418178517499415421996590715974263006549914791164074222625480722849379159657873567463843623097
|
8884666529340087098261031521904546686179412097982613631739214018066840324224189304705142621618427977670317799762701461562948617939717440321554804061875537
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.10873404,
1.39884767,
8.43974477
],
[
1.14916306,
10.45271994,
6.3298548
],
[
1.83102451,
5.64249909,
4.15340882
],
[
2.30284593,
7.01063994,
0.99418681
],
[
11.32204331,
4.96840926,
10.24285247
],
[
9.33530806,
8.5245247,
4.76607809
],
[
7.62694316,
0.42177676,
8.19994473
],
[
5.87591707,
2.62034131,
6.32678551
],
[
9.71875615,
2.40224802,
0.06786186
],
[
9.77761113,
0.79928216,
5.21804425
],
[
1.39229625,
9.94235323,
9.74426067
],
[
5.97178275,
6.44860651,
4.31523322
],
[
4.59443686,
10.72218006,
5.86619541
],
[
6.01405013,
2.63361592,
10.19633707
],
[
5.17009498,
6.41453243,
9.60061159
],
[
10.92046125,
5.95232844,
7.12526407
],
[
7.23224709,
4.88034058,
1.25454545
],
[
3.89084126,
0.95179367,
3.08293572
],
[
8.45709665,
7.85773111,
8.43764155
],
[
10.20166241,
5.92823263,
2.04403231
],
[
2.44354287,
2.14985281,
6.15713183
],
[
4.12366909,
9.67935605,
0.16921364
],
[
0.86483393,
2.6538352,
3.11860013
],
[
9.35225492,
10.45234856,
10.96989254
],
[
2.97737523,
7.58637182,
6.76101673
],
[
2.40646125,
1.33194951,
0.02600993
],
[
2.88281959,
4.07242564,
8.73843535
],
[
3.65962358,
4.20914704,
0.61980485
],
[
7.09287005,
8.29842844,
0.46366857
],
[
7.4647697,
11.20657819,
2.24458213
],
[
3.43291961,
8.39452615,
3.71116251
],
[
8.44268207,
4.00784142,
4.79596069
],
[
1.0787201,
5.19354466,
8.41499128
],
[
7.61044009,
7.49974709,
4.62689421
],
[
6.10928475,
0.40566682,
6.75620088
],
[
10.68300961,
10.21456314,
5.24532241
],
[
3.39420245,
8.60739652,
1.74198013
],
[
0.29257592,
4.73752615,
3.18901182
],
[
10.43477008,
2.14483789,
4.01334305
],
[
3.64374443,
6.31112105,
8.1906119
],
[
9.76176438,
7.60114963,
6.5952603
],
[
7.99903474,
9.73905928,
7.97574028
],
[
1.18946182,
6.44789173,
5.95994359
],
[
8.30088695,
8.6786245,
10.2636397
],
[
9.39050065,
1.17823242,
7.25373801
],
[
1.94665674,
9.00349088,
7.89545273
],
[
3.55512774,
6.03030192,
10.96135799
],
[
2.94649813,
0.15369748,
6.59950627
],
[
9.95212916,
4.52095849,
0.34969328
],
[
1.90362665,
3.65051621,
4.80674166
],
[
2.0548654,
3.74981044,
10.60531404
],
[
4.09757146,
2.19207113,
10.63065734
],
[
8.80306093,
0.68683863,
0.95392158
],
[
5.54120871,
3.6654387,
0.85464537
],
[
8.53175851,
9.58058514,
1.27572922
],
[
11.06834962,
9.69071313,
10.93943746
],
[
2.94350327,
5.28682527,
2.16653047
],
[
2.44619308,
8.45564828,
10.67587324
],
[
6.67888689,
4.514196,
5.55905264
],
[
10.23117351,
7.29344616,
3.53835422
],
[
8.43840652,
10.70278443,
4.08177648
],
[
0.96123288,
0.69380109,
10.10392067
],
[
3.17170298,
10.87664523,
10.18598027
],
[
10.03239676,
6.34003485,
8.99421459
],
[
9.84220623,
4.7333571,
6.07007306
],
[
8.35267422,
6.68642047,
1.30939645
],
[
6.04238183,
9.96377243,
1.16713331
],
[
6.09486654,
5.22376318,
2.89963355
],
[
5.29115044,
7.95030022,
3.23334458
],
[
2.15939014,
9.05086336,
5.30750952
],
[
9.55059808,
0.84684328,
9.82926947
],
[
6.38519603,
6.16921898,
11.32398067
],
[
4.54557296,
8.78842009,
6.39576106
],
[
0.23139543,
10.81618157,
8.1622137
],
[
4.90612086,
4.3550865,
9.45810873
],
[
1.9044221,
1.17891322,
3.99811511
],
[
1.69308949,
2.6477757,
7.97823675
],
[
0.39207929,
6.25826926,
0.58104453
],
[
3.33108314,
0.0022999,
1.30161384
],
[
5.88883967,
1.01270575,
2.7172484
],
[
4.40774614,
1.72648595,
4.98477162
],
[
6.82916953,
6.90026315,
8.42706303
],
[
6.65504577,
0.62193322,
9.93277103
],
[
3.7396271,
6.54735499,
4.99459423
],
[
0.4827473,
1.20459346,
6.32412329
],
[
1.82502268,
7.37976204,
2.98655602
],
[
8.81689295,
4.50463283,
2.88217981
],
[
10.61188099,
3.15159008,
9.78355405
],
[
2.8156937,
2.51657871,
1.90483325
],
[
7.77033586,
3.1782143,
11.21907843
],
[
0.14748742,
2.10854821,
1.24346911
],
[
4.11548745,
10.39975225,
3.95605393
],
[
7.9485395,
2.221518,
5.19602459
],
[
5.3358632,
8.41057525,
10.56940265
],
[
6.66989281,
2.51988728,
8.18846359
],
[
4.10252338,
3.21445051,
7.04840553
]
] |
[
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_2746"
] | 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_1052936156286247658502366
|
10529361562862476585023666548452354492449508189784192896845343168954695565231133401080632232487768580790771341590082384443689886504708389293438150929030533
| 2025-04-16T17:03:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.909713
|
[
[
-0.13140963,
0.14091877,
-0.37000855
],
[
0.34763753,
-0.44247172,
-0.74338252
],
[
-0.54457114,
0.42257727,
0.3853962
],
[
-0.05377328,
0.22167531,
0.79025714
],
[
0.30240559,
0.40043004,
0.02778309
],
[
-1.1028807,
-0.16394842,
0.41592224
],
[
0.97445807,
-0.04789501,
0.25882181
],
[
0.48053135,
0.4149073,
0.3117263
],
[
-0.150293,
-1.04990744,
-0.90051253
],
[
0.40287149,
0.15127606,
-0.19693581
],
[
0.65550894,
0.17947083,
0.89051319
],
[
1.31427396,
0.48373669,
-0.7783608
],
[
0.06366017,
-0.53987786,
-0.6272817
],
[
-0.12749431,
0.15160351,
0.40916741
],
[
-0.00992681,
-0.72310321,
0.42111083
],
[
0.15420773,
-0.20018215,
-1.99501865
],
[
-0.32834693,
-0.31638921,
0.51468579
],
[
0.02042676,
-0.59406871,
-0.46028381
],
[
-1.06848736,
0.58883464,
-0.01197972
],
[
-1.03383888,
-0.43465908,
-0.85579183
],
[
0.89336764,
-1.22573367,
0.48004834
],
[
0.12664489,
-0.04318195,
-1.10332978
],
[
-0.35386144,
-0.56067914,
-0.68320678
],
[
-0.28961436,
-0.33118567,
-0.7643258
],
[
-0.13445269,
0.07238476,
-0.29564951
],
[
0.03356799,
0.1766337,
-0.51175905
],
[
-0.18702479,
-1.47863435,
-0.36918347
],
[
1.21332127,
-0.51511337,
-1.11115711
],
[
-0.20690472,
-0.1224637,
-0.5402741
],
[
-0.34811718,
0.33897268,
-0.49767795
],
[
-0.53517136,
0.32333496,
-0.69437927
],
[
-0.29050453,
-0.75179931,
-0.50352474
],
[
0.0651737,
0.1703694,
0.81825524
],
[
-0.42691132,
-0.30401223,
0.4299334
],
[
0.27640585,
1.06576151,
-0.50517257
],
[
0.69542912,
0.5805238,
0.25316387
],
[
-0.69517586,
-0.12449445,
0.82768688
],
[
0.25108207,
0.39640402,
-0.3226276
],
[
-0.10255828,
-0.29596714,
0.65925133
],
[
0.8655994,
0.95762083,
0.21496187
],
[
-0.36350577,
0.14484337,
0.24191677
],
[
0.48642772,
-0.72634046,
0.50258781
],
[
-0.29957492,
-0.04073983,
0.35703355
],
[
-0.0527703,
-0.81669004,
-0.18542944
],
[
-0.24736134,
0.12048644,
0.35440797
],
[
-0.09142299,
-0.26282726,
-0.19026216
],
[
-0.31029869,
-0.36491377,
0.40529507
],
[
-0.42408058,
0.45098011,
0.2386266
],
[
0.05309683,
0.68047576,
-0.37434572
],
[
-0.80735757,
1.36453059,
-0.56546367
],
[
-0.73079322,
0.854416,
-0.65923628
],
[
-0.19163574,
-0.15054597,
0.28052279
],
[
-0.4167152,
0.25498103,
-0.31803411
],
[
-0.92072377,
0.37753375,
0.86677326
],
[
0.46868333,
0.62960803,
-0.04452812
],
[
-0.38651668,
0.51134894,
0.16567098
],
[
-0.52870055,
0.47219724,
0.37453056
],
[
-0.10202801,
-0.11233932,
0.26409615
],
[
0.02683337,
-0.30006488,
1.02718882
],
[
0.47672102,
-0.67173373,
-0.94414147
],
[
-0.39619812,
0.30430145,
-0.25607106
],
[
0.44415029,
-0.74442621,
0.15007399
],
[
-0.69640109,
-0.46612187,
-0.05638528
],
[
-0.60777106,
0.47926757,
0.92192157
],
[
0.06580423,
0.04997561,
-0.27370143
],
[
1.62870544,
-0.95124655,
0.71356487
],
[
-0.0738884,
0.34611261,
0.44871019
],
[
-0.28084544,
-0.15055442,
0.03840368
],
[
-0.61541467,
0.1785703,
-0.04945521
],
[
-0.02617796,
-0.2657045,
-0.68513952
],
[
-0.40988653,
0.0330119,
0.97106033
],
[
-0.10027494,
-0.06969486,
-0.76293595
],
[
-0.26862797,
-0.50668354,
0.49915751
],
[
-0.15859773,
0.52824541,
0.80452482
],
[
-0.10863542,
0.20889103,
-0.50469712
],
[
0.18608335,
-0.24668827,
-0.50621909
],
[
0.03958465,
1.26135901,
-0.24069448
],
[
0.28186712,
-0.39869651,
0.08376715
],
[
0.20169739,
1.60542219,
0.38668457
],
[
0.12198136,
-0.80107602,
-0.20581826
],
[
0.17371528,
-0.82357966,
-0.28079954
],
[
1.32077588,
-0.0009768,
-0.17288744
],
[
0.4087427,
0.16757661,
0.46931431
],
[
0.82673315,
-0.14388141,
0.24311684
],
[
-0.45044103,
-0.25312723,
0.63467152
],
[
-0.09602407,
-0.09089059,
0.30137259
],
[
0.62913446,
0.40120571,
0.04849218
],
[
-0.04130655,
-0.38534591,
0.4598289
],
[
0.88261729,
0.39074074,
0.58409842
],
[
0.87515193,
0.13050833,
-0.03757922
],
[
0.84611738,
0.54079957,
1.89537217
],
[
0.33631147,
0.82114031,
-0.31942799
],
[
0.45290995,
-0.0142111,
-1.17643561
],
[
-0.42714017,
-0.44354261,
-0.22541105
],
[
-0.73591233,
-0.5084726,
0.30236233
],
[
-0.8579947,
0.35513353,
0.75410936
]
] |
[
[
0.02946632333607948,
-0.0022519415919316356,
0.005104914192241845
],
[
-0.0022519415919316356,
0.02109905628451922,
0.006930069934771576
],
[
0.005104914192241845,
0.006930069934771576,
0.029592645782289526
]
] | true
| null | null | null | null | null | 2.144951
| 0.901876
| null |
CO_6971301302715507786217788
|
6971301302715507786217788136293280975524711353304346051481749949252468581487819299148098764479920870433067874152544210664741266603561123307803351702715450
|
8464899849688243923645694551492195410365370207372255190305852826899069497517935307585077434921562294697044506352701623601781723425926078439716311531185882
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15622964,
1.59467738,
8.89054217
],
[
1.04717376,
10.45969804,
6.30039015
],
[
1.91766668,
5.62117461,
4.06899403
],
[
2.23522721,
6.99108026,
0.87693411
],
[
10.76541125,
5.30878965,
10.31629458
],
[
9.15527413,
8.63288982,
4.98590866
],
[
7.50852862,
0.23417321,
7.77702867
],
[
5.81256143,
2.50595714,
6.09349317
],
[
9.63984526,
2.54867895,
0.25700656
],
[
9.6911312,
0.68444889,
5.28805816
],
[
1.41543969,
9.9503434,
9.63693142
],
[
5.90823235,
6.35242712,
4.59414218
],
[
4.46575412,
10.19168685,
6.00509367
],
[
6.22810263,
2.87728726,
9.88062904
],
[
5.20107428,
6.62239242,
9.50605051
],
[
10.92072138,
5.93888117,
7.24764848
],
[
7.270306,
5.07203409,
1.200317
],
[
3.91923085,
0.95411339,
3.04043495
],
[
8.34412993,
7.9134478,
8.16827127
],
[
10.09864971,
6.17551244,
2.34613162
],
[
2.41999349,
2.1365833,
5.85804187
],
[
4.20949406,
9.48635035,
0.33137249
],
[
0.48900258,
2.80961324,
3.28249081
],
[
9.25332935,
10.62590153,
10.8975708
],
[
2.71346218,
7.55156211,
6.94316997
],
[
3.20575372,
1.09219457,
11.06422408
],
[
3.09711035,
4.15424879,
8.63475455
],
[
3.68435588,
4.10367945,
0.79855016
],
[
7.23564041,
8.26576705,
0.31046947
],
[
7.48971012,
11.00677238,
2.33782241
],
[
3.53616637,
8.40332876,
3.70722243
],
[
8.5779398,
3.91978962,
4.90325958
],
[
0.85919419,
5.2439052,
8.69048745
],
[
7.67075545,
7.25735213,
4.87645624
],
[
5.75612644,
0.1901468,
6.69061513
],
[
10.57169722,
10.06618896,
5.44523019
],
[
3.95033454,
8.01035568,
1.67644694
],
[
0.03893491,
4.86532518,
3.32024257
],
[
10.01523657,
2.43910021,
4.10083755
],
[
3.42929981,
6.05273443,
8.1282366
],
[
9.85871916,
7.62879883,
6.7154188
],
[
7.91478287,
9.60568927,
7.09910243
],
[
1.20027157,
6.3527116,
5.96772779
],
[
8.41655352,
8.76699772,
10.00786659
],
[
9.40612025,
0.78219312,
7.20157539
],
[
1.50134748,
8.72133895,
7.99791232
],
[
3.44062143,
5.90482476,
10.99151635
],
[
2.90416571,
0.08505729,
6.36130144
],
[
9.56466814,
4.67422239,
0.6291685
],
[
1.87707392,
3.72391018,
4.85932086
],
[
2.97942135,
3.15216019,
10.44212058
],
[
5.04439407,
1.45978944,
10.35165966
],
[
8.82054741,
0.75322006,
1.20859721
],
[
5.62760129,
3.92771566,
0.63514937
],
[
8.54763699,
9.56077599,
1.18669254
],
[
11.02756347,
9.73487708,
10.52266904
],
[
2.71186901,
5.00166376,
2.23783074
],
[
2.3041545,
8.53354337,
10.96928097
],
[
6.51692812,
4.37706322,
5.18817695
],
[
10.13151799,
7.64734168,
3.66111625
],
[
8.480356,
10.58024741,
4.11192261
],
[
1.32305003,
0.8992693,
10.26167652
],
[
3.42016366,
10.64177956,
10.07192885
],
[
9.71485403,
6.22162586,
8.88851021
],
[
9.77943349,
4.63213266,
6.30743339
],
[
8.22484165,
6.94262354,
1.42985088
],
[
6.09524868,
9.73771095,
1.25823809
],
[
6.06102902,
5.8769569,
2.73918524
],
[
5.29807552,
8.39637219,
4.67005572
],
[
2.35664793,
8.98592475,
5.46167888
],
[
9.95882141,
1.06815813,
10.11041953
],
[
6.5881211,
6.27069936,
11.03260002
],
[
4.30786991,
8.73040587,
7.26946229
],
[
0.51731048,
11.04523485,
8.07872884
],
[
5.08607571,
4.45631468,
9.34709566
],
[
1.99723163,
1.5143171,
3.74678987
],
[
1.70622078,
2.4638324,
7.84111632
],
[
0.18738307,
6.46259647,
0.61132377
],
[
3.38237814,
10.96906537,
1.34276923
],
[
5.96305288,
0.9366728,
2.77661083
],
[
4.31341901,
2.07811885,
4.80184616
],
[
6.55432436,
6.99428845,
8.16137894
],
[
7.63269846,
11.17794966,
9.6344865
],
[
3.61914752,
6.51015543,
4.78942342
],
[
0.4602356,
1.02946579,
5.61543018
],
[
1.79287904,
7.3694398,
2.92272941
],
[
8.54797427,
4.74215336,
3.05216557
],
[
10.73580384,
3.39109317,
9.88462237
],
[
3.23806911,
2.20124614,
1.47607873
],
[
7.72426628,
3.15547068,
11.14903019
],
[
11.23870461,
2.4236773,
1.38471644
],
[
3.85067324,
10.40160633,
3.96521206
],
[
7.80035894,
2.08666042,
5.54705147
],
[
5.46040442,
8.43763645,
10.41133003
],
[
6.85606498,
2.35697762,
7.99499553
],
[
4.10568569,
3.19525678,
7.03984696
]
] |
[
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_5590"
] | 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_1052966587329146680674034
|
10529665873291466806740345079429450701289651409145420109355413671016727397333657944248793967416816123914772174421030514678832579126197375138595927256452672
| 2025-04-16T18:27:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.106111
|
[
[
-0.34817609,
-0.11758328,
0.03874693
],
[
-0.92291646,
0.42208502,
0.47239947
],
[
0.03426227,
0.0481731,
-0.11720835
],
[
0.27593711,
-0.10847537,
-1.17494352
],
[
-0.04178702,
1.79746783,
-0.33128364
],
[
0.4266524,
-0.70266439,
0.57054659
],
[
-0.35316301,
1.01301246,
-1.60262826
],
[
0.85652271,
0.35219104,
0.32810832
],
[
-0.72043069,
-0.36010333,
1.47084009
],
[
0.0872479,
-0.68462622,
-0.55471983
],
[
-0.48783424,
1.22528619,
0.35651773
],
[
-1.34455365,
-0.04033399,
0.85053327
],
[
0.65827892,
1.10120118,
1.93681077
],
[
-0.47300849,
-0.18639581,
0.16348872
],
[
-0.2019003,
-0.31677434,
0.26181494
],
[
-0.04595185,
0.4419446,
-0.36603952
],
[
-0.0921079,
0.83296039,
-1.08524147
],
[
-0.27891787,
-0.68839587,
-0.34744414
],
[
-0.95984878,
0.40710268,
-0.55104936
],
[
0.54537587,
0.63463881,
-0.33526717
],
[
-0.06090277,
-0.43615902,
-0.04684059
],
[
-0.17171111,
0.70732036,
-0.10705204
],
[
-0.05872932,
-1.39792191,
0.33719301
],
[
1.04244783,
-0.23490256,
-0.91643271
],
[
0.00029641,
-0.4022894,
-0.06258815
],
[
0.5176647,
-0.8333472,
0.70826784
],
[
0.63296779,
-0.02464657,
-0.76678359
],
[
0.46944968,
-1.10420448,
-0.52693567
],
[
-0.63860922,
0.04169502,
-0.28271651
],
[
-0.15950916,
0.19137589,
-0.05684212
],
[
0.85254292,
1.04500699,
-0.00986143
],
[
0.04978674,
-0.74025302,
0.86992933
],
[
0.23517655,
-0.05984683,
0.61595273
],
[
0.61677395,
0.21559274,
-0.09253597
],
[
-0.23012699,
-1.94531162,
-0.65954357
],
[
0.56504387,
-0.3498527,
-0.44823855
],
[
0.68606512,
0.25338168,
-0.60834096
],
[
0.15433407,
0.83447679,
-0.3353837
],
[
-0.41316914,
-0.0639937,
0.27659943
],
[
-0.7191813,
-0.27053755,
-0.45615088
],
[
-0.06878477,
-0.17912524,
0.02387925
],
[
0.58376666,
-1.5817683,
0.12195974
],
[
-0.50125467,
0.05197736,
0.48762625
],
[
0.5157251,
0.62088711,
0.88701986
],
[
-0.53832359,
-0.14265206,
1.02688157
],
[
0.64264068,
-0.90996072,
-0.64813377
],
[
-0.13899236,
-0.70038765,
0.51662778
],
[
-0.34063551,
0.50197722,
-0.48527525
],
[
-0.09844028,
-0.11305472,
-0.05534689
],
[
0.16949726,
-0.05881609,
0.42894948
],
[
-0.15526494,
-0.35866794,
1.01182315
],
[
-0.25650845,
0.10497391,
-0.06639618
],
[
0.3746291,
1.46403595,
-0.05271969
],
[
-0.50196648,
0.09117923,
0.32360283
],
[
-0.50475329,
-1.38199323,
0.62945726
],
[
0.38368997,
-0.22331953,
-0.44124084
],
[
-0.88085801,
-0.11970669,
-0.40814842
],
[
-0.31393211,
-0.0544404,
0.55616926
],
[
0.52713325,
0.31978028,
-0.38145961
],
[
-0.43536179,
0.3439841,
-0.01172849
],
[
-0.06351258,
-0.20159715,
0.08896576
],
[
0.03405213,
0.72589533,
0.30422268
],
[
0.01508256,
-0.08457248,
0.04137072
],
[
-0.00173341,
-0.00007877,
0.28373058
],
[
-0.17816597,
-0.3341028,
-0.60773708
],
[
0.14481474,
0.35143046,
0.50606736
],
[
0.18956292,
-0.14706013,
-0.20663017
],
[
-0.19113778,
0.4120173,
-0.18704219
],
[
-0.80063739,
-0.91944278,
-0.0585656
],
[
-0.3289092,
0.64007831,
0.44272614
],
[
0.00007532,
-0.11558639,
-0.32573938
],
[
-0.17598953,
-1.49129908,
0.93141576
],
[
-0.08659689,
-0.07718895,
-0.62273949
],
[
0.01973886,
0.1078347,
-0.43610552
],
[
-0.41229371,
1.0093188,
-0.39527704
],
[
-0.41527574,
0.61552976,
0.14886254
],
[
0.66850991,
0.3770239,
-0.11504786
],
[
0.3683183,
-0.39312174,
0.20954193
],
[
0.44620127,
-0.07809698,
0.47271242
],
[
-0.27868538,
-0.12289215,
0.24478469
],
[
-0.32481863,
-0.36580102,
-0.80462053
],
[
0.76334471,
0.29845512,
-0.97768467
],
[
-0.18376122,
0.06914244,
0.07764396
],
[
0.94639743,
0.78377114,
-0.02124722
],
[
0.92933535,
-0.74154581,
0.15095046
],
[
-0.39229219,
-0.11119627,
0.43984464
],
[
0.3428758,
0.34958065,
0.1145299
],
[
0.7354809,
-0.57747371,
-0.48687504
],
[
-0.06233802,
0.87275604,
-0.0822402
],
[
0.42111806,
-0.74981559,
-0.2620675
],
[
-0.17749695,
-0.25643542,
-0.79571535
],
[
-0.27465291,
-0.17774297,
-0.09555356
],
[
0.56228535,
0.93468726,
-0.2341361
],
[
0.21654382,
0.28521957,
-0.07544354
],
[
0.12647804,
1.01117531,
1.08874799
],
[
-1.02259068,
0.04253732,
0.39578036
]
] |
[
[
0.03289826646807603,
-0.006211565529542397,
0.001969927066108391
],
[
-0.006211565529542397,
0.01986867450612596,
0.0022397829137015953
],
[
0.001969927066108391,
0.0022397829137015953,
0.022897275034310625
]
] | true
| null | null | null | null | null | 2.32319
| 0.889809
| null |
CO_9291507053997448992678714
|
9291507053997448992678714639212777656645928616952467199581166440400852618406074675756017724453528675086153256491444294691557683559596061410861400073083353
|
3404237498062229773416636489517592244654514390195421085646507559956592375085133271775570508597933908539692814859052094097017576960105754690113220494300691
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00911043,
1.458435,
8.50150578
],
[
1.06071133,
10.31357345,
6.41535609
],
[
1.93292022,
5.61252676,
4.21141034
],
[
2.17543561,
7.02981407,
1.11300763
],
[
10.85050649,
5.28852675,
10.24227409
],
[
9.16797852,
8.72655066,
4.79090759
],
[
7.52556713,
0.19719526,
8.00776699
],
[
5.74631448,
2.45140773,
6.1770519
],
[
9.75626898,
2.56243269,
0.09292985
],
[
9.66658629,
0.83099176,
5.43699927
],
[
1.39933405,
9.91433548,
9.78585905
],
[
6.07595027,
6.41075663,
4.55869961
],
[
4.56353007,
10.24176426,
5.7769863
],
[
6.30662616,
2.82889591,
9.94233454
],
[
5.31310111,
6.43900766,
9.61303728
],
[
10.88925242,
6.00467606,
7.08648585
],
[
7.36117535,
4.93728891,
1.2400085
],
[
3.89536945,
1.00133066,
2.91459785
],
[
8.3779091,
7.88810054,
8.18606796
],
[
10.11386813,
6.02221364,
2.23455287
],
[
2.44653829,
2.06647161,
5.90052259
],
[
4.15233047,
9.49428319,
0.28363225
],
[
0.55138422,
2.84545643,
3.29066214
],
[
9.21076865,
10.66312625,
10.97900138
],
[
2.85254828,
7.64878484,
7.09372203
],
[
3.08687705,
1.25121003,
10.91379041
],
[
2.80562128,
4.21279413,
8.55041397
],
[
3.72638342,
4.29879993,
0.77009894
],
[
7.30094892,
8.17316677,
0.36563589
],
[
7.40466473,
10.99111743,
2.272819
],
[
3.39321553,
8.3383062,
3.80942098
],
[
8.51059468,
3.86255873,
4.81659826
],
[
0.91393099,
5.32547309,
8.60355648
],
[
7.67099303,
7.37954383,
5.0170639
],
[
5.78045348,
0.42937435,
6.65325808
],
[
10.51224823,
10.24387756,
5.52222944
],
[
3.62709202,
8.27360608,
1.85896749
],
[
0.1351918,
4.83828936,
3.31736056
],
[
10.16740536,
2.43706316,
4.24482787
],
[
3.67571427,
6.19779449,
8.26720273
],
[
9.88329115,
7.73625872,
6.64208137
],
[
7.87312457,
9.73595792,
7.28600355
],
[
1.31504672,
6.322391,
6.04009836
],
[
8.31266606,
8.64207208,
9.99081459
],
[
9.35703111,
1.0231695,
7.36520674
],
[
1.49177311,
8.807969,
8.01393344
],
[
3.4767831,
6.08143785,
11.10951374
],
[
2.83077515,
0.00186326,
6.47593815
],
[
9.70031198,
4.73899616,
0.52970603
],
[
1.88599379,
3.69324584,
4.78730366
],
[
2.75497275,
3.40843169,
10.31468941
],
[
4.98046741,
1.53768226,
10.43142186
],
[
8.67638023,
0.70965136,
1.10259532
],
[
5.63578644,
3.99409901,
0.7923589
],
[
8.58136416,
9.59723097,
1.17696351
],
[
11.05557873,
9.90311548,
10.85378934
],
[
2.99248625,
5.2639704,
2.33835286
],
[
2.32301469,
8.50110867,
10.99765504
],
[
6.54504637,
4.40625608,
5.37823198
],
[
10.14845465,
7.53543767,
3.58033372
],
[
8.41648384,
10.57427469,
4.02650957
],
[
1.38531985,
0.77977664,
9.87730393
],
[
3.37143119,
10.62616257,
10.07424971
],
[
9.79667061,
6.32741985,
8.87068622
],
[
9.71084994,
4.73641053,
6.19110858
],
[
8.40177661,
6.80732831,
1.44119584
],
[
6.05667927,
9.65471564,
1.3371321
],
[
6.22999036,
5.81032883,
2.77681385
],
[
5.31136304,
8.58206353,
4.67360901
],
[
2.27776706,
8.85126737,
5.42944597
],
[
10.07201439,
1.06354598,
10.15488768
],
[
6.87884146,
6.26505169,
10.93902642
],
[
4.30205819,
8.93420399,
7.2855924
],
[
0.22877502,
10.80559513,
8.17902438
],
[
5.15889901,
4.31423588,
9.47220144
],
[
1.95487916,
1.3506776,
3.82074385
],
[
1.51865462,
2.73317424,
7.78283598
],
[
0.23039492,
6.45890167,
0.61484375
],
[
3.34663805,
11.23040854,
1.17783521
],
[
5.9044561,
0.91081208,
2.61129614
],
[
4.32968644,
1.88468942,
4.88440641
],
[
6.68768882,
6.89380315,
8.29985211
],
[
7.58718414,
11.27101524,
9.87823465
],
[
3.72663969,
6.43789974,
4.8229359
],
[
0.29935926,
1.21653016,
6.15694376
],
[
1.68023532,
7.34488674,
3.09771365
],
[
8.61317924,
4.53101188,
2.94230438
],
[
10.524603,
3.4426782,
9.74527603
],
[
3.24635679,
2.36167202,
1.43566475
],
[
7.81552672,
3.28240867,
11.22480427
],
[
11.22809879,
2.58702812,
1.48987586
],
[
3.80610222,
10.47067773,
3.8880236
],
[
7.77586524,
1.98164058,
5.33133444
],
[
5.35045237,
8.22406489,
10.59698671
],
[
6.7355598,
2.18406499,
8.03547874
],
[
4.01578219,
3.20973187,
7.04611809
]
] |
[
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_5008"
] | 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_4555207083018423846170148
|
4555207083018423846170148740434043611607845873224198173295114451172593886726814374016633090959886868930325380932557076610223243203078023817473251116758879
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.000604
|
[
[
-0.53428893,
-1.12203645,
-0.06824858
],
[
-0.3455486,
-0.48834874,
-0.23622247
],
[
0.73375628,
-0.33857865,
0.4535676
],
[
-0.70579105,
-0.37022425,
-1.50114516
],
[
-0.2036698,
0.51384584,
-1.56904715
],
[
0.00239703,
0.5410942,
0.33115133
],
[
-1.16414245,
0.69472462,
0.28003831
],
[
2.17210622,
-1.27835194,
0.87670725
],
[
-0.80817775,
-1.28285048,
-0.27038545
],
[
0.26491069,
0.59644189,
-0.09799377
],
[
-0.21943393,
-0.1923399,
0.13216741
],
[
-0.46584189,
0.45424078,
-0.87890359
],
[
1.02335994,
-0.29543114,
0.52769671
],
[
-1.08541792,
-0.83080485,
-0.4755527
],
[
0.49465562,
-1.04887148,
0.33475244
],
[
-1.189653,
0.31430645,
-0.14004262
],
[
-1.08959536,
-1.18455284,
0.23647879
],
[
0.58476921,
-0.85390328,
-0.22145459
],
[
-0.81109981,
-0.87446913,
0.05671515
],
[
0.24924678,
0.38131285,
0.97384414
],
[
-0.87009194,
-0.31117578,
-0.87620229
],
[
0.46705281,
2.36174955,
-1.60209887
],
[
-0.36372368,
0.14860761,
0.94251004
],
[
1.39250276,
0.69329725,
-0.9998718
],
[
0.47625148,
-0.44572394,
0.37627738
],
[
1.11403003,
-0.83117709,
-0.22809513
],
[
0.79070464,
-0.00911649,
0.53364962
],
[
0.9819387,
0.1211658,
0.49334515
],
[
-0.11415871,
-0.29687226,
-0.56980261
],
[
-0.88400791,
1.22595245,
0.99770535
],
[
0.3512164,
0.84371517,
0.43731861
],
[
-0.67133602,
-1.88821827,
1.17180291
],
[
-0.01187585,
-0.11755753,
-0.16850432
],
[
0.71993332,
0.30599442,
-0.08727501
],
[
0.05939678,
0.17408,
0.07932694
],
[
0.18590938,
-0.50409327,
0.30224614
],
[
0.16005806,
-0.76236975,
1.75462203
],
[
-0.59599484,
0.09391862,
-0.99700408
],
[
-0.53615011,
0.21585514,
-0.0399478
],
[
-0.55991109,
0.19130851,
-0.12244043
],
[
0.65623413,
0.28659876,
-0.49324079
],
[
0.11178352,
-1.04369588,
0.15390188
],
[
-0.23212931,
-0.3812442,
0.4712563
],
[
0.05786958,
0.44054402,
1.51089137
],
[
0.59617814,
-0.20147271,
0.2879533
],
[
-0.52737864,
-0.83021534,
0.51250478
],
[
0.19066738,
0.29478226,
0.15713401
],
[
-0.38386591,
1.1225068,
-0.26858518
],
[
-0.01311541,
-0.11995883,
0.28274749
],
[
0.77406628,
0.73553821,
0.27739959
],
[
-0.79695449,
-0.27110652,
0.01649692
],
[
-0.39437122,
0.83894558,
0.2115457
],
[
0.36081167,
0.58626599,
-0.28697696
],
[
-0.19364465,
0.27803289,
-0.12159205
],
[
-0.12860977,
-1.10737471,
-0.51972342
],
[
-0.08160771,
0.49596335,
-0.20900286
],
[
0.20969714,
-0.92700586,
0.32265946
],
[
-0.17195049,
-0.89958096,
0.20023303
],
[
0.19291739,
0.40604324,
-0.03646765
],
[
-0.54866588,
-0.94581246,
-0.28390432
],
[
-0.91593712,
-0.66676046,
-1.09898033
],
[
-0.39460377,
-0.03171058,
-0.39825588
],
[
-0.77537386,
0.2418236,
-0.09629997
],
[
0.50719478,
-0.51453297,
-0.18850472
],
[
0.10797234,
0.44190765,
0.29773147
],
[
0.75097516,
0.92049307,
0.21166955
],
[
-0.07421284,
-0.20184923,
-0.38874036
],
[
-0.2929259,
0.55932416,
0.52635555
],
[
-0.70534846,
-1.31992013,
-0.26366463
],
[
0.46892662,
0.03751783,
-0.84096233
],
[
0.10377261,
0.17270277,
0.64991882
],
[
-0.35075265,
0.98706336,
-0.65158965
],
[
-0.3257542,
-0.14004164,
-0.08443967
],
[
0.10209637,
0.6620484,
0.27766622
],
[
-0.76254459,
0.12371373,
0.39918047
],
[
0.00845877,
-0.1001492,
0.30157205
],
[
-0.32269428,
-0.30428924,
0.56216172
],
[
-0.59427391,
0.62545712,
0.19915117
],
[
-0.19587048,
0.43568205,
1.14043269
],
[
0.80003796,
-0.69496232,
0.87304629
],
[
0.36685046,
0.10877908,
-0.61051566
],
[
0.89357522,
0.59659602,
-0.30454471
],
[
0.45173955,
0.54919375,
-0.95453018
],
[
0.17090909,
0.67994248,
-0.54463531
],
[
0.35544269,
0.04531682,
-0.33044376
],
[
0.11384376,
0.52365512,
0.01027602
],
[
0.55453819,
-0.13036766,
0.21736611
],
[
0.73949402,
0.49323176,
-0.43452589
],
[
0.06318186,
0.30130369,
0.13098465
],
[
0.75439472,
0.27669561,
0.04342904
],
[
-0.02370302,
0.33646093,
-0.42899653
],
[
-0.74645378,
0.24426083,
-0.82850362
],
[
0.25468092,
1.2607615,
-0.73135453
],
[
0.16910051,
0.14864528,
0.78075279
],
[
0.5883056,
-0.42683304,
0.31755375
],
[
-0.7170037,
0.34251631,
-0.11566237
]
] |
[
[
0.039864243842297864,
-0.005141628059637207,
-0.0018256118969826875
],
[
-0.005141628059637207,
0.037793509881429425,
0.004149235866817612
],
[
-0.0018256118969826875,
0.004149235866817612,
0.02983571415249552
]
] | true
| null | null | null | null | null | 2.891837
| 0.996553
| null |
CO_8166113115908563979270697
|
8166113115908563979270697308016062089609274865031244713536888127190422590377080864293987599549375133963455819012566473711787539942786365734987955819024028
|
5562612336722915841891504391574328771217859015466374101721953775515349281021543104629003864445370394674083041272224341697811063673181460134402554552023583
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17910698,
1.4810055,
8.45802352
],
[
1.00123118,
10.39927561,
6.50085251
],
[
1.8243224,
5.60808376,
4.14262818
],
[
2.34502993,
7.063575,
1.2036386
],
[
0.0041397,
5.0042478,
10.31946278
],
[
9.32236427,
8.51276792,
4.69575591
],
[
7.59973933,
0.52731107,
8.17831186
],
[
5.69579635,
2.75840231,
6.20725818
],
[
9.66861915,
2.40468806,
0.08523958
],
[
9.59084665,
0.70683608,
5.32045489
],
[
1.40683603,
10.01619868,
9.7742935
],
[
6.09175239,
6.3338283,
4.52422276
],
[
4.48200885,
10.80089053,
6.01567094
],
[
6.11762081,
2.73905031,
10.14811929
],
[
5.18175286,
6.53478553,
9.52521796
],
[
10.92222153,
5.97128572,
7.14522051
],
[
7.28051098,
4.9033671,
1.19353377
],
[
3.84466144,
0.95751362,
2.96536534
],
[
8.41603236,
8.04327233,
8.2598077
],
[
10.21905973,
5.92059856,
1.99208099
],
[
2.39750003,
2.13158719,
6.06070885
],
[
4.12469679,
9.47591187,
0.24096449
],
[
0.78360739,
2.58461391,
3.041861
],
[
9.28347502,
10.3491036,
11.14201176
],
[
2.88180764,
7.7414225,
6.7900478
],
[
2.66424207,
1.22393447,
11.22277911
],
[
2.86706359,
4.34947531,
8.51274288
],
[
3.58902666,
4.23216778,
0.52323957
],
[
7.17825283,
8.0868254,
0.43110778
],
[
7.37800891,
10.90330084,
2.28880091
],
[
3.63349741,
8.4187008,
3.85984077
],
[
8.78204642,
3.81856518,
4.65426913
],
[
1.03947091,
5.40521433,
8.51886457
],
[
7.81206996,
7.17167523,
4.8735373
],
[
6.03101409,
0.50332528,
6.76899013
],
[
10.59468726,
10.15961176,
5.4092933
],
[
3.71813788,
8.41726014,
1.82392983
],
[
0.20082876,
4.78750204,
3.22742319
],
[
10.39510725,
2.22872891,
4.19371154
],
[
3.66213841,
6.30690543,
8.10896844
],
[
9.70589904,
7.6249776,
6.68439248
],
[
8.03557889,
9.97114547,
7.7706294
],
[
1.18970665,
6.47509489,
5.93194295
],
[
8.30815044,
8.73215584,
10.16435896
],
[
9.31478616,
1.25832068,
7.31180071
],
[
1.95821299,
9.07370827,
7.97418462
],
[
3.59971824,
6.15233795,
11.15662008
],
[
2.80375383,
0.0980516,
6.80179722
],
[
9.94201108,
4.51695123,
0.41160361
],
[
1.81085202,
3.5498766,
4.72246453
],
[
2.11641409,
3.9589322,
10.42631325
],
[
4.23736204,
2.02177484,
10.49157373
],
[
8.62272653,
0.57363285,
1.11571029
],
[
5.50946161,
3.79019077,
0.7300364
],
[
8.53775445,
9.41992678,
1.46236137
],
[
11.09067972,
9.70869404,
11.00331573
],
[
2.83856206,
5.27986757,
2.14113562
],
[
2.29517968,
8.64002325,
11.06788398
],
[
6.66616641,
4.30774042,
5.27957493
],
[
10.32178307,
7.60683774,
3.33877421
],
[
8.4835464,
10.61661311,
4.17191179
],
[
1.11689174,
0.82967935,
10.02991151
],
[
3.30840161,
10.76800809,
10.16135515
],
[
10.01551007,
6.36107496,
9.0261535
],
[
9.93157803,
4.62138941,
6.0418746
],
[
8.41909621,
6.63510758,
1.27296356
],
[
6.07458098,
9.631095,
1.2762676
],
[
6.2087002,
5.55342899,
2.74615394
],
[
5.58197187,
8.23557923,
4.00710466
],
[
2.11023201,
9.02573181,
5.384745
],
[
9.55139466,
0.74461187,
9.90053438
],
[
6.55788434,
6.12985786,
11.1154213
],
[
4.51242587,
8.90362146,
6.60038703
],
[
0.04826411,
10.64540037,
8.25825465
],
[
4.85646978,
4.42259748,
9.45333049
],
[
1.8858959,
1.13767852,
3.8489456
],
[
1.5914139,
2.8513376,
7.79012802
],
[
0.53903603,
6.15645341,
0.59799886
],
[
3.35997338,
11.18659842,
1.26666172
],
[
5.72984596,
0.93850592,
2.35014024
],
[
4.26104216,
1.6391291,
5.09350688
],
[
6.74202172,
6.96617236,
8.32859518
],
[
6.72170432,
0.76138107,
9.97016365
],
[
3.72950244,
6.48016373,
5.00769606
],
[
0.39787639,
1.08962502,
6.39199739
],
[
1.82758044,
7.35236107,
3.16311031
],
[
8.73943813,
4.55137131,
2.79800839
],
[
10.6257692,
3.09293031,
9.74520884
],
[
2.75327411,
2.44035439,
1.64596479
],
[
7.75975711,
3.15824767,
11.29092987
],
[
11.15136181,
2.04486571,
1.39188589
],
[
4.1684301,
10.47010559,
4.08146945
],
[
7.93996869,
1.96297379,
5.22989847
],
[
5.35858427,
8.36038908,
10.38711855
],
[
6.49561531,
2.74026064,
8.05584542
],
[
3.9441937,
3.36770229,
6.96009892
]
] |
[
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_1535"
] | 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_4553683259068703354008468
|
4553683259068703354008468486136865157566023216581248152476185421295989070466939132367149657053947654433051637579605403211793971493636296664877381139045606
| 2025-04-16T20:16:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.520664
|
[
[
1.00692623,
-0.79365607,
-0.07013466
],
[
-0.81250447,
-0.58567048,
-0.1976961
],
[
0.58290633,
-0.0763065,
0.99223941
],
[
-1.15684981,
0.83664874,
0.3650663
],
[
-0.21698905,
0.23752055,
-1.24753606
],
[
0.40709676,
-0.03384006,
-0.30182588
],
[
1.03810804,
-0.44625907,
0.20831308
],
[
0.10926718,
0.56596553,
-1.07751464
],
[
-0.81873636,
-0.14460921,
-1.48464588
],
[
-0.50987321,
0.12612624,
0.08005315
],
[
-1.29960798,
-0.27534735,
-1.73643166
],
[
-1.26799075,
-1.16303714,
-0.1116598
],
[
-0.72629776,
0.76663722,
0.61072091
],
[
0.77426357,
-0.60096459,
-0.64408641
],
[
0.66474809,
0.65401797,
-0.05716047
],
[
-0.35419833,
-1.29619381,
0.13486527
],
[
1.17606812,
-0.10991059,
-0.41688445
],
[
0.94205295,
-0.31478948,
-0.19203891
],
[
0.90824821,
0.73032751,
-0.62560277
],
[
-0.86162411,
0.96601165,
0.28424418
],
[
0.53830993,
-0.40810708,
-0.45915735
],
[
0.05530558,
-0.6711832,
1.58881208
],
[
-0.34879404,
0.72740256,
1.0669819
],
[
-1.27328985,
-0.07485156,
1.05770489
],
[
-0.06306954,
-0.29487692,
-0.72327247
],
[
0.28780352,
0.30307005,
-0.56564692
],
[
-0.45136547,
-0.45282212,
-0.91629069
],
[
0.093665,
0.05825528,
-0.35572593
],
[
1.14752104,
-1.05517309,
-0.21316454
],
[
-0.24418423,
-0.25982965,
-0.34522136
],
[
1.22467865,
-0.13088921,
0.78515088
],
[
-0.24340604,
-1.17830085,
0.20562975
],
[
-0.31427656,
-0.21427755,
1.19079734
],
[
0.29440975,
0.5745203,
0.31307235
],
[
0.79532967,
0.3946316,
0.41585098
],
[
-0.36058468,
-0.70820919,
-0.19878258
],
[
0.37707219,
-0.25233022,
-1.48752451
],
[
0.79449659,
-0.22491505,
1.06417138
],
[
-0.07364968,
-0.34304557,
0.34126328
],
[
0.59087586,
-0.13761694,
0.53466739
],
[
-0.04795558,
0.17457953,
-1.24156921
],
[
-0.73954185,
0.03622653,
0.20871078
],
[
0.89620216,
0.83558208,
-1.47192219
],
[
-0.5040698,
-0.40057526,
0.39876188
],
[
0.41413231,
0.14419106,
0.33909723
],
[
0.45874252,
-0.20250907,
0.15468691
],
[
0.89834842,
0.50698231,
-0.61733099
],
[
0.27788696,
-0.23390401,
-0.40603886
],
[
0.36199695,
-0.16905218,
-0.86875051
],
[
-0.78602345,
0.93407602,
-0.84422472
],
[
0.25176532,
0.22463786,
0.02214922
],
[
-0.53580439,
-0.14436312,
0.66436718
],
[
0.01705195,
-0.54998189,
-0.50035269
],
[
-1.11623362,
0.20772139,
0.86371966
],
[
0.37672102,
-0.03096706,
-0.42199464
],
[
0.92111561,
-0.04394733,
0.26796513
],
[
0.44597144,
-0.44854467,
0.60742262
],
[
0.13109524,
-0.35889004,
-0.16700324
],
[
-0.00225012,
0.18674829,
0.37351231
],
[
-0.21862932,
0.66089765,
1.10321871
],
[
0.50336517,
-0.05652973,
0.67175043
],
[
0.61960565,
-0.80504762,
0.97442248
],
[
0.10502902,
0.7578448,
0.10039044
],
[
-0.15156436,
0.04857894,
0.84064376
],
[
-0.19172334,
0.79464737,
-0.09567638
],
[
-0.37735258,
-0.2834951,
-0.35499583
],
[
-0.35515562,
0.16287393,
-0.25132761
],
[
-0.45734889,
0.11922589,
0.7246155
],
[
0.1222965,
1.40261094,
-0.48631184
],
[
-0.46496363,
0.97683769,
1.25672533
],
[
0.1154638,
-0.09782097,
0.78823229
],
[
-0.17628259,
0.0404986,
0.05710126
],
[
-0.35452631,
-0.79376686,
0.19957655
],
[
-0.31997355,
1.24697627,
0.17637323
],
[
-0.29072858,
0.71733833,
-0.41384505
],
[
-0.44155314,
-0.29293662,
-0.20024134
],
[
-0.55607442,
0.6262364,
-0.10556844
],
[
0.15303844,
-0.17668532,
0.49913032
],
[
-0.07688037,
0.02300553,
-1.73706057
],
[
-0.46713319,
0.28620858,
0.42837591
],
[
-0.35413202,
0.07935228,
-0.31212092
],
[
-1.2322992,
-0.50072127,
0.22228417
],
[
-0.27602073,
-0.55129862,
0.06900778
],
[
-0.6886201,
-0.35162718,
0.36459654
],
[
0.30963835,
-0.13151766,
0.76388761
],
[
0.58264278,
-0.36721593,
-0.82726536
],
[
0.43476351,
0.36456203,
-0.50116996
],
[
-1.07184206,
1.33403657,
1.26974282
],
[
0.06592593,
-0.26321248,
0.33048461
],
[
0.89455595,
0.0890443,
0.27718426
],
[
0.40859996,
-0.73547448,
-0.96800148
],
[
-0.04739406,
0.08787799,
0.49634787
],
[
0.08062291,
0.05630942,
-0.30417308
],
[
-0.77490375,
0.65105777,
0.27320251
],
[
-0.28138589,
-0.20960191,
0.38600985
],
[
1.07378331,
-0.19565533,
-0.82951316
]
] |
[
[
0.046322910200088725,
-0.0035294294565205034,
-0.0028620399963834
],
[
-0.0035294294565205034,
0.03371485955963339,
0.00714400904457387
],
[
-0.0028620399963834,
0.00714400904457387,
0.029594485997632654
]
] | true
| null | null | null | null | null | 2.186319
| 1.007171
| null |
CO_1285893888771657939734362
|
12858938887716579397343627390716894186105880903163322737644156080857406963085448895196063864371819343551890007859520011447668485818175274013624092894434841
|
5644457361583496887167817484073546045009424004039802990337595391491753950996321913832722707187988847976643868575703410224702467938994540781572443706075653
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05259282,
1.37494991,
8.36058213
],
[
1.14408516,
10.36238478,
6.37718932
],
[
1.87211509,
5.60606495,
4.02494304
],
[
2.2686887,
7.05122307,
0.96191356
],
[
0.00163553,
4.92798463,
10.24899569
],
[
9.33512339,
8.49023129,
4.79252092
],
[
7.54096309,
0.46422281,
8.20897382
],
[
5.90073128,
2.61803552,
6.36963081
],
[
9.73760116,
2.43047571,
0.1581023
],
[
9.7538167,
0.75176999,
5.21046455
],
[
1.45615651,
9.98683384,
9.740555
],
[
6.01153271,
6.46766474,
4.38119114
],
[
4.61486155,
10.72866056,
5.83111595
],
[
6.02033735,
2.67813256,
10.23147329
],
[
5.17776724,
6.40527981,
9.61434562
],
[
10.93792009,
6.00881837,
7.11484417
],
[
7.21017022,
4.89080467,
1.24289402
],
[
3.913228,
1.04043143,
3.07051332
],
[
8.44531698,
7.9174946,
8.45005115
],
[
10.2052362,
5.85871564,
2.01973631
],
[
2.40793534,
2.14005184,
6.12815389
],
[
4.14881933,
9.70090429,
0.15109509
],
[
0.85080182,
2.62899312,
3.08255006
],
[
9.42103639,
10.43517284,
10.95868399
],
[
2.95585475,
7.59974692,
6.76433425
],
[
2.42468755,
1.29231171,
0.01617531
],
[
2.87257133,
4.14005298,
8.74353218
],
[
3.62109915,
4.15105839,
0.63588613
],
[
7.09181323,
8.24711906,
0.52092245
],
[
7.48209995,
11.1560016,
2.26454355
],
[
3.36563952,
8.46030371,
3.66542432
],
[
8.52584324,
4.03539523,
4.86902768
],
[
1.08898502,
5.15012824,
8.39425956
],
[
7.69721788,
7.3748764,
4.8007413
],
[
6.0459486,
0.41125274,
6.78117257
],
[
10.67723709,
10.20570004,
5.30368274
],
[
3.26605786,
8.71738935,
1.73731836
],
[
0.31325019,
4.70531839,
2.92775724
],
[
10.44265873,
2.21015876,
4.0212641
],
[
3.60779281,
6.25389435,
8.13421294
],
[
9.76551774,
7.68252832,
6.7707197
],
[
8.14074839,
9.82873652,
7.87485561
],
[
1.27062253,
6.30109564,
6.07837762
],
[
8.37394273,
8.79449035,
10.28211208
],
[
9.27610617,
1.06153759,
7.15191797
],
[
1.87649781,
8.90686726,
7.86891961
],
[
3.47608859,
6.01480921,
11.09144514
],
[
2.89048505,
0.09860256,
6.63926518
],
[
9.94333641,
4.45012466,
0.50230959
],
[
2.11311368,
3.68301877,
4.84976099
],
[
1.91730017,
3.86221669,
10.63619126
],
[
3.97871575,
2.22432331,
10.53728654
],
[
8.88368224,
0.8223421,
1.13598872
],
[
5.58132597,
3.71532022,
0.68923823
],
[
8.47073721,
9.5954213,
1.31871036
],
[
11.09617602,
9.61607416,
10.77681433
],
[
2.83447232,
5.35970975,
2.09713992
],
[
2.43437194,
8.5718522,
10.80606315
],
[
6.59773864,
4.45307533,
5.44036177
],
[
10.18166383,
7.31738323,
3.47465926
],
[
8.38167968,
10.66986688,
4.00563725
],
[
0.89081247,
0.79967586,
10.08466814
],
[
3.19517724,
10.93036997,
10.2275987
],
[
10.10634576,
6.19860274,
8.9716698
],
[
9.96144726,
4.55261212,
6.16481541
],
[
8.42076437,
6.74775651,
1.3976242
],
[
6.00176765,
9.83680588,
1.23225841
],
[
6.16221517,
5.35317781,
2.77765881
],
[
5.24430082,
7.79213946,
3.28295362
],
[
2.12450305,
8.90659966,
5.20805884
],
[
9.39035348,
0.69658273,
9.66973115
],
[
6.52062382,
6.19350932,
11.17979513
],
[
4.58452872,
8.8794843,
6.40415649
],
[
0.21512291,
10.6120805,
8.1384818
],
[
4.86743973,
4.36025436,
9.59270447
],
[
2.08759092,
1.28778476,
4.03161308
],
[
1.67306258,
2.43734583,
8.01515239
],
[
0.38798467,
6.36715893,
0.40215964
],
[
3.18632116,
0.02579558,
1.48981094
],
[
5.89664494,
0.9927492,
2.48465147
],
[
4.51552371,
1.64178124,
5.11084743
],
[
6.83096957,
6.9330639,
8.42358158
],
[
6.6191192,
0.77049672,
9.94626555
],
[
3.73207255,
6.61529808,
4.87001381
],
[
0.38062737,
1.10806149,
6.17040576
],
[
1.62465447,
7.3807544,
3.10488084
],
[
8.72810246,
4.51984038,
2.94206125
],
[
10.7676545,
2.95774633,
9.65069263
],
[
2.7948113,
2.5886325,
1.74912114
],
[
7.76619887,
3.17920201,
11.17709372
],
[
0.02158223,
2.240478,
1.36394031
],
[
4.15077866,
10.46083586,
3.88456219
],
[
7.88689915,
2.20051879,
5.29992654
],
[
5.37472775,
8.31503462,
10.51938778
],
[
6.76596876,
2.62413569,
8.14284051
],
[
3.90273808,
3.22020649,
7.21523804
]
] |
[
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_2709"
] | 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_4556357452433195914225425
|
455635745243319591422542587753415718952554358861152258857071020824674092289384316377250202532874707601883795369129752886447481275397690010459384452073327
| 2025-04-16T16:47:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.228965
|
[
[
-0.58650238,
0.04510219,
0.35290485
],
[
0.25923733,
1.05580972,
-1.09768657
],
[
-0.21145405,
-0.32290664,
1.29723052
],
[
0.4052221,
0.21648006,
-0.31508515
],
[
-0.49161818,
-0.51678551,
-0.19471416
],
[
0.94230376,
-0.87939476,
-0.21557683
],
[
-0.56190803,
0.28063151,
-0.56721417
],
[
-0.77918237,
-0.12227695,
-0.85532152
],
[
0.46225674,
0.30873745,
-0.67555017
],
[
0.48433539,
-0.60894019,
0.1774834
],
[
0.29589489,
-0.31919165,
-0.92808122
],
[
-1.47170904,
0.46107384,
0.45957847
],
[
0.71204612,
-0.45147286,
-0.03568112
],
[
0.35706087,
0.48393915,
1.10405173
],
[
-0.45889325,
0.52933436,
-0.44100758
],
[
-0.83616117,
-0.51739647,
-0.33717089
],
[
0.34047312,
1.22622768,
0.42819704
],
[
-0.01820338,
0.04392872,
1.03506675
],
[
1.68643189,
0.30221411,
-1.30195479
],
[
-0.12870463,
-0.24250791,
0.81260166
],
[
-0.08709103,
0.37918565,
-0.06908944
],
[
-1.89194737,
0.74371775,
1.31774685
],
[
0.42936163,
-1.07860083,
-0.03131489
],
[
0.11067202,
-0.64665364,
0.62348334
],
[
1.00105032,
-0.64895086,
-0.22981944
],
[
-0.76183194,
0.61943455,
0.02121853
],
[
0.33379459,
-0.10061697,
-0.44211236
],
[
-0.14073143,
0.41309261,
0.14521412
],
[
0.33185415,
-0.55424806,
-0.37715539
],
[
1.55468339,
0.31491887,
1.0453575
],
[
-0.68573974,
-0.31923867,
-0.10924326
],
[
1.01451808,
0.57176791,
0.30061837
],
[
0.12869704,
-0.02627472,
-0.2913371
],
[
1.0090668,
0.52902336,
-0.27382286
],
[
-0.50388308,
0.48421453,
-0.38103202
],
[
0.32270814,
0.09136653,
0.71617805
],
[
1.05103177,
0.23692929,
-0.00934454
],
[
-0.10156734,
0.77044882,
-0.50751461
],
[
-0.25318931,
0.51047066,
-0.26166425
],
[
-0.51245602,
-0.95972592,
0.24993946
],
[
-0.20689489,
0.21673433,
0.53024134
],
[
0.21765993,
-0.89784445,
0.15028032
],
[
-0.37574049,
-0.22324925,
0.64971952
],
[
0.32235141,
0.16557661,
0.44664642
],
[
-0.03982181,
-0.57071669,
0.22634578
],
[
-1.1177614,
0.84911953,
0.63743842
],
[
-0.22552,
-0.0302976,
0.21308489
],
[
-0.98744288,
-0.48520064,
0.25758899
],
[
1.55266621,
1.05790087,
-0.75961949
],
[
0.06224373,
-0.28834089,
-0.61178211
],
[
-0.16951859,
-0.12863888,
0.42266591
],
[
-0.17065882,
-0.54667064,
0.13225195
],
[
-0.23545328,
1.05655993,
0.18757708
],
[
-0.89112099,
-0.6569914,
-0.07085614
],
[
0.00146138,
0.24738621,
-0.23019599
],
[
-0.31429334,
0.21076026,
-0.30531275
],
[
0.31687276,
-0.64089143,
-0.58264864
],
[
0.2595292,
0.35949019,
-0.54487277
],
[
-0.34791337,
-0.40496113,
0.0857394
],
[
0.24637354,
0.31448549,
0.36685772
],
[
-1.19549514,
0.4736859,
-0.93310632
],
[
0.83485256,
-0.48430417,
0.57368988
],
[
0.23499261,
0.16149607,
0.14529734
],
[
-0.07168401,
-0.01097453,
-0.01680408
],
[
0.20991695,
0.74247712,
-0.08427448
],
[
-0.15643667,
-0.30773999,
-0.48813141
],
[
-0.06732743,
0.22432034,
-0.11530508
],
[
0.25213533,
-0.072764,
-0.54374346
],
[
0.77857633,
-0.35461918,
-0.59998463
],
[
-0.09923606,
0.06640604,
0.11539146
],
[
0.2315913,
0.42654578,
0.559518
],
[
0.14734225,
0.15140107,
0.35926642
],
[
0.29613871,
0.88149758,
-0.66369291
],
[
0.00638028,
-0.51079702,
0.06990404
],
[
0.2015647,
0.09386397,
0.24610733
],
[
0.75400681,
0.74512324,
0.75320262
],
[
0.56056549,
0.237071,
0.26728709
],
[
-1.63068059,
-0.93011101,
-0.2564855
],
[
-0.20871087,
0.21922794,
-0.7129148
],
[
-0.61964998,
0.19519191,
-0.21422918
],
[
-0.02089149,
-0.10761773,
-0.05796806
],
[
-1.06359122,
-0.83084011,
0.11245507
],
[
0.20083971,
-0.14659389,
0.37355384
],
[
0.13682056,
-0.05936775,
-0.2532132
],
[
0.37503092,
-0.54224995,
0.79437069
],
[
-0.28226082,
0.15847326,
-0.48641079
],
[
-0.60219341,
-0.56712857,
0.83629616
],
[
-0.49448651,
0.67472928,
1.51978928
],
[
0.65513022,
0.04574063,
-0.78025064
],
[
-0.893072,
-1.22759098,
-1.03250471
],
[
-0.50811789,
-0.04504108,
0.16901831
],
[
-0.17565486,
0.46092729,
0.48492199
],
[
-0.36158981,
-0.29333082,
-0.00058773
],
[
1.39780189,
-1.54237595,
-0.8313069
],
[
0.66263402,
0.24252452,
-0.41640895
],
[
-0.06956275,
-0.05865695,
-0.23171164
]
] |
[
[
0.04641775732744484,
-0.0013340613402115125,
0.0012088462063769994
],
[
-0.0013340613402115125,
0.035878034752059716,
0.005955086946179461
],
[
0.0012088462063769994,
0.005955086946179461,
0.034486391913777205
]
] | true
| null | null | null | null | null | 2.42261
| 0.906734
| null |
CO_5662574798226123627260992
|
5662574798226123627260992987233977683080884722148318909145787939390526297725884588403330794704037305624651322631132497316111123847310820928099313824323667
|
5363817778375431803490008767612881413898885160842580873994704062899283409185864577884657279397897213002900176630727374048368730031522154385467859921586379
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32621451,
1.5505515,
8.22975652
],
[
0.92847213,
10.2331674,
6.46339157
],
[
2.0460484,
5.64062858,
3.98970383
],
[
2.31094724,
7.08957655,
1.09578988
],
[
11.2722036,
5.08990363,
10.17389232
],
[
9.08817225,
8.55797464,
4.81255587
],
[
7.7673853,
0.47536973,
8.35352722
],
[
5.9250675,
2.61764182,
6.41334804
],
[
9.75443076,
2.31237556,
11.32811675
],
[
9.65338487,
0.75347044,
5.25833825
],
[
1.30950374,
10.02709533,
9.82735149
],
[
6.03170135,
6.38756187,
4.4989403
],
[
4.55881675,
10.72180698,
6.10303707
],
[
5.99807252,
2.60823806,
10.17348956
],
[
5.20825268,
6.43595231,
9.66385383
],
[
10.9083733,
6.03005131,
6.99010728
],
[
7.40976473,
4.78647593,
1.14686101
],
[
3.9650914,
1.03908763,
3.01787793
],
[
8.36487048,
7.95607444,
8.42140993
],
[
10.24075661,
5.97825113,
2.02237236
],
[
2.45706526,
2.07532951,
5.8592453
],
[
4.16871176,
9.62388861,
0.15636843
],
[
0.74901113,
2.72491601,
3.03204054
],
[
9.32290594,
10.32646286,
11.12087093
],
[
2.81090345,
7.64249456,
6.81129309
],
[
2.49626845,
1.23885005,
0.05973495
],
[
2.83890806,
4.33584586,
8.50257438
],
[
3.67372661,
4.20652062,
0.49914139
],
[
7.13907207,
8.0528398,
0.53184992
],
[
7.3252729,
10.86425818,
2.28777344
],
[
3.53250398,
8.60345689,
3.79813664
],
[
8.53312859,
3.89848848,
4.71609166
],
[
0.98838449,
5.38165498,
8.39738278
],
[
7.5466154,
7.32657059,
5.23677268
],
[
6.16098308,
0.46284649,
6.87229943
],
[
10.55234612,
10.07003682,
5.3732156
],
[
3.50335282,
8.59630342,
1.79358714
],
[
0.30149556,
4.72060886,
3.08506658
],
[
10.40768067,
2.07316092,
3.99984785
],
[
3.69031828,
6.34397527,
8.13318581
],
[
9.77173665,
7.68406699,
6.64554334
],
[
8.08119891,
9.9328023,
7.90080447
],
[
1.19593179,
6.47918984,
5.8250211
],
[
8.22816619,
8.72543877,
10.27877224
],
[
9.39490037,
1.31299438,
7.23337416
],
[
1.69847442,
8.78816846,
7.96337158
],
[
3.77365314,
6.1965223,
11.23154354
],
[
2.89670815,
0.1846062,
6.69124029
],
[
9.84834152,
4.36766796,
0.42953014
],
[
1.95808327,
3.72308618,
4.80059209
],
[
2.0161027,
4.16672942,
10.39162624
],
[
4.00796321,
2.28507111,
10.71168969
],
[
8.80077836,
0.44657001,
1.10486508
],
[
5.62810659,
3.9052393,
0.7445866
],
[
8.49025576,
9.290009,
1.42147721
],
[
11.18155223,
9.81798002,
11.1472425
],
[
2.93511204,
5.33010586,
2.15684608
],
[
2.31411102,
8.58637068,
10.9694994
],
[
6.69904511,
4.43960223,
5.42522163
],
[
9.91318881,
7.3618584,
3.47003578
],
[
8.43960643,
10.47368754,
4.16347037
],
[
0.9436731,
0.95888483,
10.0340076
],
[
3.10269797,
10.90925293,
10.23880691
],
[
10.02852931,
6.33406701,
8.98667987
],
[
9.83136158,
4.57038139,
6.07041646
],
[
8.49557997,
6.67370679,
1.26779502
],
[
6.00319812,
9.65083119,
1.31291869
],
[
6.32844144,
5.68328241,
2.74906416
],
[
5.38828322,
8.25861606,
4.10775231
],
[
2.19188941,
9.07469111,
5.33370514
],
[
9.28108698,
0.60320955,
9.82960233
],
[
6.6995282,
6.09207097,
10.99093197
],
[
4.36566705,
8.91684248,
6.91723108
],
[
0.16409416,
10.80085858,
8.23400102
],
[
4.69068638,
4.38824515,
9.56855621
],
[
1.95020889,
1.1976353,
3.83151372
],
[
1.53922852,
2.75424369,
7.64633494
],
[
0.50290631,
6.39686751,
0.49379554
],
[
3.44140011,
11.30135045,
1.40690525
],
[
6.00171123,
0.91504718,
2.65520902
],
[
4.45816287,
1.76000737,
5.03786677
],
[
6.72260933,
7.10909782,
8.37681228
],
[
6.4498991,
0.71073435,
9.89868245
],
[
3.71501648,
6.55745868,
4.95540191
],
[
0.39198899,
1.0103159,
6.07944543
],
[
1.77204116,
7.41356308,
3.10036805
],
[
8.85500805,
4.56212487,
2.7881919
],
[
10.6509122,
3.0778125,
9.47564245
],
[
2.78995307,
2.57557225,
1.80198732
],
[
7.84370535,
3.07840503,
0.01061953
],
[
0.15626215,
2.1487305,
1.15228265
],
[
4.14381223,
10.56036733,
4.06942093
],
[
7.9481697,
2.09472015,
5.20975929
],
[
5.2684978,
8.37201354,
10.54980445
],
[
6.62719978,
2.69595134,
8.27016019
],
[
4.04146991,
3.24919836,
7.0956689
]
] |
[
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_2918"
] | 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_1054841038976419901361162
|
10548410389764199013611626861668660204406709693736872499068129584574743567455817898927738978860336708157053977075203530236611899099894702080859012911751810
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.050698
|
[
[
-0.47003435,
-1.27812393,
-0.98974808
],
[
-1.77935938,
1.20515522,
1.50583927
],
[
-0.54780025,
-0.04328188,
-0.77076551
],
[
1.09785655,
-0.14576842,
-0.02006942
],
[
0.60675541,
0.82489731,
0.10887265
],
[
-0.84644095,
0.73888241,
0.54974474
],
[
1.26818308,
1.0622556,
0.62876099
],
[
0.59283235,
-0.97149435,
0.13910121
],
[
-0.68327621,
-0.41325628,
0.7806245
],
[
-0.70765799,
-1.30112313,
1.97012183
],
[
-0.15237107,
0.15811392,
0.01612002
],
[
-0.16744177,
-0.79236921,
-1.78161366
],
[
0.47309839,
0.58631493,
0.56876192
],
[
-0.53465886,
0.03123241,
-0.43868341
],
[
0.12609021,
0.40671855,
0.19353596
],
[
-0.03090516,
1.32159441,
1.58332504
],
[
-1.22696855,
-0.13099741,
0.77146785
],
[
-0.2399512,
-0.25979307,
-0.33797724
],
[
0.20863835,
0.58805138,
0.38198335
],
[
-0.11957065,
-0.49410661,
0.27135811
],
[
0.60106296,
-0.65015196,
-0.49233679
],
[
1.3584513,
-0.7667472,
0.90938268
],
[
-0.83249897,
-0.16819388,
-1.62220273
],
[
0.67330319,
0.89154715,
-0.6966255
],
[
0.65694782,
-0.25406752,
-0.01366731
],
[
-0.36027101,
0.18685275,
-1.51847474
],
[
-0.32288575,
-0.55444622,
0.44041268
],
[
-0.16407374,
0.05060873,
-0.77330766
],
[
-2.0799976,
0.55048623,
0.72175881
],
[
-0.05554219,
0.4198492,
-0.3252794
],
[
0.2666634,
0.41543839,
-1.59384408
],
[
-0.81706202,
0.20608387,
-1.44484298
],
[
-1.0521613,
-0.05599183,
0.51490116
],
[
1.89927046,
0.87693929,
0.41971847
],
[
-0.82120242,
-0.02568649,
-1.15141651
],
[
0.48946744,
0.47298784,
-0.05005369
],
[
-0.71540784,
-0.4700188,
1.15888299
],
[
-0.9739499,
-0.05976979,
-0.28283852
],
[
0.525272,
0.65272183,
-0.07722093
],
[
0.34572271,
0.84873022,
-0.13067465
],
[
0.6848599,
-0.87914244,
0.75456865
],
[
-0.17646996,
-0.29619193,
0.93685153
],
[
0.24553393,
0.50565973,
-0.75384246
],
[
0.52210056,
-0.44537619,
-1.55645982
],
[
0.16253794,
-0.66234373,
-0.53028104
],
[
0.72184272,
-0.85846382,
-0.47028374
],
[
0.1679131,
0.06247272,
-0.34180114
],
[
-0.0423897,
-0.74301363,
0.1307934
],
[
0.16855553,
0.1284606,
-0.5423709
],
[
0.27310343,
0.49710381,
0.50348935
],
[
0.68487158,
0.2724291,
0.08913348
],
[
-0.00853364,
0.35286113,
-0.23626007
],
[
-0.06858319,
0.76375763,
-0.63707266
],
[
-0.34727148,
0.40574425,
0.4048011
],
[
0.17260345,
-1.13372423,
0.19070864
],
[
-0.12102806,
-0.47338372,
0.36542376
],
[
0.20770452,
0.56802861,
0.60856427
],
[
0.10247716,
-0.9159681,
0.36703799
],
[
-0.04776048,
0.24711025,
0.51163814
],
[
-0.13104245,
-0.61507825,
-0.74560173
],
[
-0.02823565,
0.21287118,
-0.1303226
],
[
-0.46063653,
0.27257722,
-0.18110966
],
[
-0.61529225,
0.06815646,
-0.43924483
],
[
0.59936521,
-0.06204845,
-0.1484609
],
[
-0.2015627,
-0.36539623,
-0.4539983
],
[
0.97817143,
0.68107118,
0.11906721
],
[
0.35803661,
-0.33792914,
-0.7436383
],
[
-0.1327693,
0.16924262,
0.15891127
],
[
-0.30589229,
0.58023447,
-0.08868424
],
[
0.94952325,
-0.86658969,
-0.95198907
],
[
-0.11869085,
0.87415425,
0.75010432
],
[
0.71966725,
-0.4078817,
0.31930587
],
[
-0.52981804,
-0.66787908,
0.04260183
],
[
0.40529068,
0.47682607,
-0.51138753
],
[
-0.55972698,
0.90981575,
-0.52082659
],
[
0.08744265,
-0.58968277,
-0.01322115
],
[
-0.97261322,
-0.30220364,
0.56570702
],
[
0.41969613,
0.37659963,
0.43082773
],
[
0.48286096,
0.22964858,
1.42578128
],
[
-0.45803261,
0.57374084,
0.37130491
],
[
0.12511801,
0.28781087,
-0.60213455
],
[
-0.68261848,
-0.43663965,
0.29876577
],
[
0.55659913,
-0.97058883,
-0.52425593
],
[
-0.49878699,
-0.32767259,
1.08507086
],
[
-0.5311623,
1.00924562,
0.02536337
],
[
0.58749043,
0.11800183,
-0.29577431
],
[
-0.36039369,
0.03171741,
0.39440722
],
[
0.05731413,
0.04982878,
-0.28820089
],
[
0.1378182,
0.72278738,
0.93349565
],
[
1.10870667,
-0.86614297,
-0.44952791
],
[
0.62551382,
0.01744463,
0.53539889
],
[
0.11735836,
-0.65155422,
0.9738912
],
[
0.27696213,
-0.68197166,
0.12090285
],
[
-0.50499574,
-0.25649578,
-0.02841686
],
[
-0.83456317,
-0.20014951,
0.00421392
],
[
0.47426353,
-0.11743498,
-0.3647247
]
] |
[
[
0.04059783507358992,
-0.00231285112508365,
-0.0018014533744468433
],
[
-0.00231285112508365,
0.025471640161384135,
0.0081299161221664
],
[
-0.0018014533744468433,
0.0081299161221664,
0.03798105019758381
]
] | true
| null | null | null | null | null | 2.624132
| 1.032509
| null |
CO_1828178444078152124065149
|
1828178444078152124065149270859032744718810916240957108320705345275570863147761445120744765250546964945451683818925922602865975445109593027933404916925065
|
11030735369406108824618850463788219174204633666795778504020273687296493801325541487827169170639185879679035241502278038413287116948940487981384585897006923
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23145313,
1.48284078,
8.48546834
],
[
1.0062504,
10.30146205,
6.35728919
],
[
2.06765929,
5.61668006,
4.03719311
],
[
2.17114364,
7.09683947,
0.96765436
],
[
11.05735146,
5.01412796,
10.148502
],
[
9.22246437,
8.5002525,
4.72779361
],
[
7.56545724,
0.34745173,
8.19193599
],
[
5.84733363,
2.8219245,
6.43354376
],
[
9.69352966,
2.33011865,
0.07708933
],
[
9.66606683,
0.75527207,
5.28005428
],
[
1.41408377,
10.10438167,
9.70048419
],
[
5.94833058,
6.42882613,
4.5536677
],
[
4.51199512,
10.87186688,
5.90037225
],
[
6.15076451,
2.73435296,
10.23971543
],
[
5.19400963,
6.46002262,
9.62726391
],
[
10.911412,
5.92928515,
6.97238038
],
[
7.36486278,
4.86589381,
1.27097613
],
[
3.95139046,
1.01830221,
2.98363266
],
[
8.42220413,
7.92871913,
8.23625821
],
[
10.26912468,
5.93712429,
2.07146511
],
[
2.39405754,
2.16836087,
5.99305557
],
[
4.12220973,
9.60758437,
0.07895485
],
[
0.71821526,
2.72084247,
3.19874186
],
[
9.4479144,
10.3512254,
11.27268397
],
[
2.7586885,
7.68376313,
6.82952585
],
[
2.67662969,
1.22731362,
0.00191016
],
[
2.82232364,
4.31879047,
8.5903912
],
[
3.66635515,
4.17094356,
0.52316038
],
[
7.2925893,
8.07897515,
0.38834416
],
[
7.39866551,
10.81052892,
2.37569166
],
[
3.50258751,
8.49863283,
3.75438055
],
[
8.66694441,
3.82141173,
4.85814927
],
[
0.99379719,
5.34360751,
8.40859451
],
[
7.55845297,
7.33450048,
4.96138301
],
[
5.9996965,
0.53619559,
7.01271642
],
[
10.51018614,
10.07771429,
5.41855589
],
[
3.60593692,
8.45458852,
1.66970008
],
[
0.38297067,
4.8021447,
3.09115565
],
[
10.28086878,
2.25396628,
4.16545406
],
[
3.57288114,
6.22877243,
8.12018707
],
[
9.69423039,
7.64356996,
6.55540056
],
[
8.0234838,
9.80785208,
7.58559483
],
[
1.30694292,
6.29617771,
5.99473891
],
[
8.39851392,
8.8512241,
10.27159259
],
[
9.31261486,
1.22917122,
7.31487249
],
[
1.66235615,
8.92316414,
7.94385949
],
[
3.57257468,
6.16512754,
11.14504695
],
[
2.80064749,
0.17889611,
6.6208618
],
[
9.9234961,
4.44688702,
0.47964063
],
[
1.91298327,
3.68626729,
4.71987357
],
[
1.97799133,
3.87764505,
10.44790647
],
[
4.25041515,
2.1073032,
10.7181822
],
[
8.79541473,
0.50441337,
1.26801119
],
[
5.5957179,
3.78731408,
0.80418367
],
[
8.57879575,
9.34214363,
1.47158917
],
[
11.31595323,
9.973818,
11.08337431
],
[
2.78895607,
5.17473353,
2.04405882
],
[
2.33611074,
8.65367513,
10.83391753
],
[
6.68734213,
4.38480686,
5.39477109
],
[
10.21967322,
7.40893869,
3.52171859
],
[
8.35205234,
10.46877187,
4.17136616
],
[
1.17079865,
0.88706239,
9.99882017
],
[
3.33223026,
10.88509141,
10.08478925
],
[
9.85271212,
6.22956969,
8.89382853
],
[
9.93287753,
4.48869499,
6.21623356
],
[
8.4313848,
6.60216192,
1.27377895
],
[
6.08277326,
9.63914419,
1.27277753
],
[
6.2909958,
5.51698522,
2.85349577
],
[
5.41389911,
8.14304002,
3.74323601
],
[
1.97187802,
8.94644048,
5.32936638
],
[
9.58026111,
0.60323323,
9.91789647
],
[
6.51342355,
6.1568521,
11.11024744
],
[
4.35677834,
8.98333731,
6.45282224
],
[
0.07877947,
10.73095582,
8.23431508
],
[
4.76953428,
4.33872968,
9.67265553
],
[
1.99024628,
1.36928491,
3.94502189
],
[
1.60078729,
2.76320106,
7.75167257
],
[
0.27316624,
6.34922142,
0.38466953
],
[
3.3493491,
11.18891259,
1.26375354
],
[
5.88827047,
0.75755089,
2.60401101
],
[
4.42400824,
1.63671477,
5.13214835
],
[
6.77770437,
6.99058391,
8.2950613
],
[
6.6750277,
0.86197174,
9.93072231
],
[
3.7548377,
6.59122335,
4.75482705
],
[
0.4161343,
0.96490536,
6.16520345
],
[
1.70240464,
7.3521381,
3.02674183
],
[
8.90202988,
4.53432272,
2.93398838
],
[
10.57787896,
3.07509012,
9.68914784
],
[
2.87447413,
2.41012647,
1.65016148
],
[
7.78223086,
3.19168298,
0.05699138
],
[
11.17534262,
2.1785143,
1.38526547
],
[
3.90190536,
10.56160814,
3.93384812
],
[
7.87128329,
2.07707177,
5.24284679
],
[
5.45217792,
8.37859567,
10.39850351
],
[
6.80727053,
2.88503996,
8.17028601
],
[
3.94008753,
3.38340754,
7.03946288
]
] |
[
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_1994"
] | 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_1055196757887854497621768
|
10551967578878544976217681488852348799992466128752340176189893152017720358148446881956287597430360558952416213489461744218131671165821835067452175072408488
| 2025-04-16T17:10:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.993824
|
[
[
-0.1286057,
0.6855116,
0.18363046
],
[
0.92295245,
0.02652966,
-0.19957734
],
[
-0.02088215,
-1.43542418,
0.43643009
],
[
1.44334488,
0.11016575,
-0.50067294
],
[
0.07241491,
0.44512508,
-0.42765993
],
[
-0.66806154,
-0.43623107,
-0.06322576
],
[
-0.82797817,
-0.30884414,
-0.06306246
],
[
-1.07211952,
1.3711571,
0.26153756
],
[
-0.23283557,
-0.35457435,
-1.17616872
],
[
0.21819115,
-0.52972434,
-1.24259445
],
[
0.18885346,
0.23870065,
-0.19880389
],
[
0.43423065,
0.85588467,
-0.37420535
],
[
-0.22255829,
-0.80655096,
-0.72718986
],
[
-0.09402943,
0.62464588,
-0.33951665
],
[
0.55856749,
-0.10206284,
0.42933665
],
[
-0.60109615,
0.1845399,
-1.38702712
],
[
-0.50878353,
0.22774001,
-0.24417725
],
[
0.82083819,
-1.20270093,
1.59516059
],
[
2.48019883,
1.23199612,
0.36701016
],
[
-0.08360111,
-0.95791966,
-0.73522717
],
[
0.71438921,
0.70252288,
0.15228847
],
[
-1.70738933,
-0.41166905,
0.50257603
],
[
-0.42628769,
0.02187516,
-0.4707686
],
[
-0.3901061,
0.60979837,
0.0394286
],
[
-0.80701687,
0.59816823,
0.04327325
],
[
-0.32453544,
0.33875013,
-0.32127606
],
[
-0.00658946,
0.72995974,
0.57819313
],
[
-1.30070072,
-0.03893715,
-1.41143424
],
[
-0.72066498,
-0.83665376,
0.82505128
],
[
-0.20761295,
0.47846795,
-0.30747108
],
[
0.94149844,
0.84211338,
-0.2947354
],
[
0.76979634,
0.74207088,
0.11415772
],
[
-0.51012151,
0.09467354,
-0.16876631
],
[
-0.95469583,
-0.51709446,
-0.37895527
],
[
-0.0680918,
-0.40047855,
-0.12182335
],
[
-0.05690296,
0.18973538,
0.42106255
],
[
0.49827049,
0.24473213,
1.34937109
],
[
-1.24385568,
-0.29612699,
-0.92825377
],
[
0.28950807,
-0.47168767,
1.01029279
],
[
0.1579485,
-0.1474731,
-0.45624121
],
[
0.81521302,
-0.20806541,
0.1125636
],
[
-0.30359826,
-0.45869591,
-0.08506647
],
[
-0.75223994,
0.46886409,
1.14334829
],
[
0.15803323,
0.33656779,
-0.41140329
],
[
0.6902093,
0.96914115,
-0.17461728
],
[
-0.4635271,
0.14572137,
-0.2519262
],
[
0.43433141,
-0.30603915,
0.16327491
],
[
-0.71862204,
-0.35090343,
0.54124188
],
[
0.42224026,
-0.96953862,
-0.03690595
],
[
-0.2234992,
-0.35397325,
0.19406223
],
[
0.10497793,
-0.60886008,
-0.073182
],
[
0.28510027,
0.42058418,
0.0223284
],
[
0.44282655,
0.09937507,
0.22227289
],
[
0.14254579,
0.04342213,
0.24775341
],
[
0.0668944,
-0.2362373,
-0.79508277
],
[
0.4577037,
-0.27852843,
0.25580422
],
[
0.10584489,
0.35763865,
-0.24570066
],
[
-0.1848311,
-0.34632901,
-0.27530077
],
[
0.06014623,
0.6567989,
-0.06990671
],
[
-0.17307509,
0.64352531,
0.17717925
],
[
0.35774404,
-0.04266976,
0.0819883
],
[
-0.20585078,
0.02107046,
-0.19117463
],
[
-0.37877545,
-0.4011406,
-0.58978326
],
[
-0.01945622,
-0.18344993,
0.19965639
],
[
0.10005967,
-0.26366253,
-0.06648851
],
[
0.00592705,
-1.4867241,
0.50236129
],
[
0.62212505,
0.34107476,
0.28817586
],
[
0.73746999,
-0.0038301,
0.16820568
],
[
0.22346941,
-0.11778901,
0.06483478
],
[
-0.55245525,
0.42061041,
1.09934471
],
[
0.03874131,
-0.98557141,
0.14318565
],
[
-0.13539955,
0.39831275,
0.64571314
],
[
-0.47655146,
0.4258284,
-0.07713668
],
[
-0.11834342,
-0.06268339,
-0.74053044
],
[
0.58499289,
0.63415392,
-0.19982168
],
[
-0.48983649,
0.05665,
0.04831236
],
[
-0.3821205,
-1.14344448,
-0.06164392
],
[
-0.34983716,
-0.17806829,
0.66720087
],
[
-0.60846572,
0.45028599,
-1.40463075
],
[
-0.06642924,
0.22287877,
0.19937382
],
[
0.9370665,
-0.19477734,
-0.32042765
],
[
-2.02604067,
-1.13943062,
0.06202507
],
[
-0.07117443,
-0.06608942,
0.21842104
],
[
1.21863205,
0.00793511,
0.09176256
],
[
-0.42440584,
0.08580758,
0.16612108
],
[
0.1832862,
0.83856662,
0.36192583
],
[
-0.019707,
0.60275837,
-0.21262594
],
[
0.13783916,
0.05248437,
0.58226962
],
[
0.65947607,
0.21153498,
-0.29751463
],
[
-0.70796349,
0.8348639,
0.04169389
],
[
1.22629048,
0.58120199,
1.16348192
],
[
0.60815269,
0.34837315,
0.48264618
],
[
0.30085613,
-0.51266525,
0.26829506
],
[
0.25309047,
-0.21307931,
0.09504045
],
[
-0.1361265,
-0.97772139,
0.74257029
],
[
0.27745953,
-0.91181425,
-0.56540979
]
] |
[
[
0.02786286821343686,
-0.006751298445859834,
0.0004985237892194314
],
[
-0.006751298445859834,
0.030296795128468775,
0.007530263856912223
],
[
0.0004985237892194314,
0.007530263856912223,
0.02935427063997263
]
] | true
| null | null | null | null | null | 2.793546
| 0.917304
| null |
CO_7498460764909372812277258
|
7498460764909372812277258819930693775868576668251315962632899250907587579993309459576715685767468789940199053397690057699310464509232522648410239334565762
|
3225379787921818441587561260598232169308380967793355682839759457086568533566311418637545863847728454077378589273644781585504047840041897120357806678665470
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00557822,
1.42822928,
8.60810858
],
[
1.03440411,
10.23926508,
6.47007941
],
[
1.87811794,
5.70218837,
4.0814102
],
[
2.09770753,
6.99579539,
0.86902711
],
[
10.72817509,
5.22089771,
10.21638278
],
[
9.25397548,
8.66587275,
4.84958742
],
[
7.59069732,
0.55532622,
7.94749061
],
[
5.86959122,
2.54920544,
6.19369082
],
[
9.67250802,
2.36722271,
0.17991792
],
[
9.78709793,
0.8085554,
5.46195136
],
[
1.49790081,
9.94564446,
9.76765393
],
[
5.92783157,
6.53927442,
4.39274241
],
[
4.47558942,
10.71155237,
5.9128036
],
[
6.22522175,
2.57248812,
10.15071013
],
[
5.18434019,
6.29453934,
9.60955129
],
[
10.96513016,
6.02224276,
7.21445822
],
[
7.4149275,
4.92078923,
1.19498282
],
[
3.81848531,
1.03785577,
2.98576205
],
[
8.15876419,
7.9961661,
8.04008012
],
[
10.15900495,
6.11220472,
2.21143209
],
[
2.32269825,
2.13575341,
5.9632491
],
[
4.35317928,
9.56974536,
0.22298811
],
[
0.68989183,
2.75390981,
3.18253573
],
[
9.36413452,
10.44879164,
11.00357801
],
[
3.04428065,
7.52966537,
6.7751849
],
[
2.86986142,
1.24432007,
11.28069657
],
[
2.87365217,
4.12256457,
8.68564928
],
[
3.82801198,
4.19644027,
0.88378634
],
[
7.31459945,
8.14808054,
0.23196384
],
[
7.44577673,
10.92419978,
2.32474494
],
[
3.29294867,
8.47355498,
3.61171612
],
[
8.60506184,
3.82533957,
4.84515303
],
[
0.92807809,
5.34121143,
8.76383598
],
[
7.60579282,
7.56327664,
5.13801887
],
[
5.95590348,
0.50873763,
6.69164725
],
[
10.64581752,
10.20178772,
5.35258369
],
[
3.5041707,
8.34284538,
1.56075818
],
[
0.27615192,
4.84172947,
3.16293527
],
[
10.22256294,
2.39361184,
4.15978611
],
[
3.59711471,
6.19637479,
8.24261624
],
[
9.76889757,
7.76551037,
6.68395698
],
[
7.91466188,
9.9279877,
7.58981283
],
[
1.32245025,
6.26629386,
6.00979838
],
[
8.40228848,
8.78687598,
10.03448367
],
[
9.47873395,
0.92493051,
7.43041409
],
[
1.93964069,
8.84186385,
7.92392378
],
[
3.51178971,
5.96512256,
11.14244625
],
[
2.80262268,
0.0955719,
6.61018676
],
[
9.49863011,
4.83161105,
0.50879281
],
[
1.93708451,
3.72892237,
4.74395714
],
[
2.59398662,
3.39020448,
10.63709524
],
[
4.68812217,
1.58223583,
10.79833776
],
[
8.61276197,
0.67643459,
1.0562357
],
[
5.71857612,
3.7623927,
0.88046667
],
[
8.60502649,
9.50406807,
1.30159016
],
[
11.15065134,
9.86391161,
10.89664099
],
[
2.93876412,
5.14925971,
2.35792613
],
[
2.22988498,
8.46600973,
10.85126806
],
[
6.61960195,
4.2212683,
5.23749947
],
[
10.15706273,
7.41518943,
3.66455398
],
[
8.38217762,
10.54343747,
4.10972343
],
[
1.3031388,
0.83657542,
10.05683506
],
[
3.35394493,
10.76676071,
10.27286467
],
[
9.7547396,
6.36290004,
8.88604796
],
[
9.79301808,
4.7919319,
6.17364884
],
[
8.44648902,
7.00182963,
1.40425028
],
[
6.14087596,
9.67889256,
1.11278319
],
[
6.11003409,
5.75776571,
2.64911576
],
[
5.24984165,
8.22141774,
3.71858098
],
[
2.08107677,
8.84204897,
5.24909515
],
[
9.87569094,
0.94090438,
10.0808213
],
[
6.81539472,
6.04338155,
10.91371405
],
[
4.58541287,
8.81991749,
6.57470056
],
[
0.24652582,
10.7100085,
8.28496123
],
[
4.86815848,
4.1808252,
9.61530489
],
[
1.87865632,
1.3020123,
3.95902567
],
[
1.50156614,
2.84135559,
7.84500791
],
[
0.22702415,
6.35892869,
0.42159605
],
[
3.48170318,
11.13996564,
1.49339674
],
[
5.85074292,
0.7274067,
2.75564142
],
[
4.2170426,
1.71114755,
5.07910475
],
[
6.66999614,
6.92459154,
8.29390908
],
[
7.09377664,
0.69405136,
9.78208993
],
[
3.6114935,
6.62791807,
4.84995563
],
[
0.43442552,
1.05727451,
6.25176655
],
[
1.57391575,
7.2875745,
2.85217452
],
[
8.72317173,
4.61612128,
2.99797021
],
[
10.58992692,
3.26453528,
9.73913768
],
[
2.84815275,
2.42988985,
1.77534849
],
[
7.8299515,
3.0557866,
11.26659966
],
[
11.12455961,
2.1872239,
1.45021337
],
[
3.73687742,
10.47035722,
4.02170222
],
[
7.93788847,
1.99577986,
5.44794362
],
[
5.33917347,
8.19098283,
10.45786435
],
[
6.7312114,
2.70266126,
7.99023021
],
[
3.9090977,
3.35891917,
7.09582015
]
] |
[
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_3716"
] | 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_1016987597778308074728660
|
10169875977783080747286600533481290425179101103460653155055952335767579841130130024826759615760162618941831574631810918815298927084510917526168949297903361
| 2025-04-16T16:34:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.894127
|
[
[
-0.94847539,
-0.89475214,
0.49182071
],
[
-0.76006035,
0.8913152,
-1.37669193
],
[
0.00525728,
1.33582967,
-0.54578755
],
[
-0.32307039,
0.44060034,
-0.2639664
],
[
0.2802345,
-0.42073388,
0.40587214
],
[
2.60372597,
1.44692655,
-0.91628724
],
[
1.11333109,
-0.61295565,
1.156872
],
[
-1.32230295,
0.64510442,
-0.58944933
],
[
0.92907015,
-0.44792781,
-0.48381998
],
[
1.37547501,
0.6767898,
-0.76950238
],
[
-1.05043225,
-0.58875723,
-0.70426567
],
[
-0.87887245,
0.19557806,
-0.20688346
],
[
0.00627706,
0.1413302,
0.14692262
],
[
-0.99788453,
-0.65096683,
-1.28572162
],
[
0.43463535,
0.98950848,
-0.43803244
],
[
0.49329435,
-0.34711294,
0.1956771
],
[
0.07346684,
-0.63034613,
0.33696743
],
[
-0.48123363,
2.10816995,
-0.07198515
],
[
-0.13416576,
-0.20274626,
-0.77950893
],
[
0.15460282,
0.22052346,
0.53576826
],
[
0.68040344,
-0.69460203,
-0.1754479
],
[
-0.62331888,
-0.50047893,
0.15809044
],
[
0.19986982,
-1.09662018,
-1.17157073
],
[
-0.3767288,
0.92945593,
-0.8474956
],
[
-0.37272068,
-1.0587881,
0.13839309
],
[
-1.03015219,
0.80748971,
0.55769246
],
[
1.26990714,
0.00924066,
0.0421385
],
[
-0.51399759,
-0.9412923,
-0.1738609
],
[
-0.62463667,
0.10728742,
0.40859014
],
[
-0.35708789,
0.61747577,
1.91825404
],
[
-0.29630453,
-0.0628517,
0.17386263
],
[
-0.61674285,
-0.28296654,
-1.75152789
],
[
0.04716155,
0.26650355,
-0.60709338
],
[
-1.44864071,
-1.70161438,
-0.00474958
],
[
-0.41309958,
0.54009226,
-0.21867423
],
[
0.330774,
0.470908,
0.05063449
],
[
-0.27991791,
0.46387206,
-0.73609602
],
[
0.56264759,
0.13873472,
0.28230228
],
[
-0.88568976,
-0.48034719,
0.99799146
],
[
-0.60786007,
-0.04524578,
0.00596768
],
[
-0.77327643,
0.12275914,
-0.5134372
],
[
-0.35894711,
-0.22857537,
-0.03820745
],
[
-0.60472325,
-0.00001566,
0.85171994
],
[
0.47736127,
1.02555971,
0.30406394
],
[
-0.51795157,
-0.00394778,
0.9630353
],
[
0.06484186,
0.11829065,
-0.45945275
],
[
-0.10192322,
0.38525746,
0.14337524
],
[
-0.45904548,
-0.53298669,
0.88470134
],
[
-0.01806588,
-0.45917649,
-0.99925074
],
[
-0.59558402,
-0.62016235,
0.02200062
],
[
0.23986673,
-0.49401569,
-0.06313208
],
[
-0.60196977,
0.21353552,
0.27590707
],
[
0.29630534,
0.93424825,
-0.52088838
],
[
0.38108085,
0.1284247,
-0.32473989
],
[
0.68320091,
-0.12757146,
-0.51940201
],
[
0.6080781,
-0.50375253,
0.20667399
],
[
0.59236626,
-0.58238056,
0.04190188
],
[
0.52072854,
0.54478932,
0.18996846
],
[
0.71642869,
0.05500299,
-0.24075505
],
[
-0.5889386,
0.8586767,
1.14470578
],
[
-0.40753173,
-0.82825054,
0.09004952
],
[
0.35436992,
0.34355433,
0.7253827
],
[
1.10561934,
-0.55683408,
0.05113211
],
[
0.9644734,
-0.63656631,
-0.29335943
],
[
0.16070744,
0.279241,
0.39552715
],
[
-0.15959194,
-0.03553957,
0.1621136
],
[
-1.34003235,
-0.06459726,
-1.03538663
],
[
0.19169164,
0.31649725,
0.50737254
],
[
-0.33093243,
-0.45597848,
0.05075531
],
[
-0.17520293,
0.10198588,
0.62711484
],
[
0.54318025,
0.94239038,
0.42821646
],
[
-0.29675512,
-0.43334339,
0.12769245
],
[
0.22280196,
0.50664315,
0.24597082
],
[
0.41785775,
0.05800489,
0.28600509
],
[
0.39503041,
-0.94904827,
0.48461195
],
[
0.48719806,
-0.00678928,
0.06722064
],
[
-0.59489152,
0.65760984,
0.49728188
],
[
0.15337938,
-0.4934481,
-0.52480104
],
[
0.5721325,
-1.20884031,
-0.06796208
],
[
0.01855472,
-0.50469674,
-0.33421416
],
[
0.35928919,
-0.20146754,
0.32822113
],
[
0.0584945,
0.12071027,
0.42236554
],
[
-0.31440458,
-0.57588793,
-0.13923909
],
[
0.94531073,
-0.02094848,
0.04399884
],
[
-0.44431099,
-0.88081863,
0.1454206
],
[
0.98500243,
0.73518547,
-0.14177183
],
[
0.00051038,
0.01199063,
1.21043696
],
[
-0.35408031,
0.17648969,
-0.05183827
],
[
0.69181236,
0.42165553,
-0.35061375
],
[
0.10390918,
0.00721453,
0.82460862
],
[
0.42540386,
0.13475365,
-0.10744524
],
[
-0.19725762,
-1.32501675,
-0.973185
],
[
-0.323234,
0.91251244,
0.82482004
],
[
0.07145999,
0.64584318,
0.69446692
],
[
0.11455489,
-0.01810256,
-0.4265454
],
[
0.42676148,
0.18330218,
-0.01590812
]
] |
[
[
0.022746651209903865,
-0.007857316070255818,
0.004410248163820916
],
[
-0.007857316070255818,
0.01634268556292243,
0.007498540413104498
],
[
0.004410248163820916,
0.007498540413104498,
0.026929860041557785
]
] | true
| null | null | null | null | null | 3.116499
| 0.991682
| null |
CO_1149753204038543269615150
|
11497532040385432696151508873186731660521008251154147856207881287667644080823125393440764760460814355071153993049086699112993365291374531037158605405887816
|
10860031357753822984257213902044042393926679117526649468323001628977657069034800705163158723140706047904234219844583939669466585498027945758938181838059013
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1615006,
1.6690373,
8.80333884
],
[
1.13598033,
10.43072622,
6.51233875
],
[
1.78793709,
5.66756119,
4.1859883
],
[
2.1545148,
6.99041227,
1.07494351
],
[
10.66573703,
5.39066775,
10.31870494
],
[
9.11598755,
8.59007533,
5.04191029
],
[
7.62445497,
0.31197369,
7.75589668
],
[
5.90851423,
2.4576826,
6.14207395
],
[
9.62226123,
2.44160971,
0.23839993
],
[
9.73792802,
0.58242538,
5.27663808
],
[
1.47210229,
10.07901707,
9.81681127
],
[
5.99459582,
6.44040131,
4.60757087
],
[
4.62154757,
10.23042984,
5.90345185
],
[
6.23233784,
3.03940464,
10.00289575
],
[
5.13003074,
6.41622869,
9.47405915
],
[
10.82922936,
5.95947455,
7.17075108
],
[
7.31484666,
5.04767238,
1.20921727
],
[
4.03129925,
0.88943197,
2.9595091
],
[
8.22997325,
7.87816837,
8.18188554
],
[
10.08775012,
6.08469453,
2.20993353
],
[
2.47444581,
2.09704294,
5.80727563
],
[
4.21507137,
9.46125256,
0.29138427
],
[
0.51191455,
2.88785773,
3.38045189
],
[
9.21819426,
10.50072937,
10.87521307
],
[
2.78065163,
7.66944722,
6.91427984
],
[
3.38146101,
1.20690729,
10.96194339
],
[
2.80346118,
4.16562423,
8.50628356
],
[
3.67624483,
4.23709545,
0.78478861
],
[
7.20996866,
8.10089522,
0.29069124
],
[
7.49647591,
10.88338552,
2.19857667
],
[
3.40893132,
8.48176324,
3.7344666
],
[
8.59943649,
3.77387055,
4.8687134
],
[
0.75064598,
5.34318707,
8.80157041
],
[
7.57224987,
7.51022715,
5.17578842
],
[
5.99541041,
0.18714085,
6.52955627
],
[
10.65027899,
10.03800081,
5.56476908
],
[
3.81714332,
8.07600058,
1.82853654
],
[
0.00207138,
4.89548615,
3.32435769
],
[
10.16316924,
2.41346858,
4.2798644
],
[
3.50624446,
6.15053259,
8.09838777
],
[
9.90391625,
7.65325616,
6.80264275
],
[
8.14401958,
9.67539128,
7.18629387
],
[
1.16148112,
6.36733205,
6.02176952
],
[
8.28052526,
8.56394837,
10.01635117
],
[
9.42592136,
1.03398888,
7.12808558
],
[
1.68167327,
8.88170149,
8.08298026
],
[
3.46325561,
5.97567094,
11.07103359
],
[
3.02359856,
0.11118221,
6.3720499
],
[
9.55501774,
4.76074278,
0.66448611
],
[
1.9833467,
3.84507599,
4.85104417
],
[
2.8532907,
3.36400353,
10.36496214
],
[
5.26173893,
1.437441,
10.43367326
],
[
8.65812912,
0.65531699,
1.05046466
],
[
5.61411403,
3.92037638,
0.74262738
],
[
8.53626586,
9.45159355,
1.15651617
],
[
11.03010752,
9.87612362,
10.66047864
],
[
2.52748419,
5.18818794,
2.15525032
],
[
2.23578428,
8.58214148,
11.11635055
],
[
6.52590713,
4.38530377,
5.43838193
],
[
9.96363862,
7.47682412,
3.6061276
],
[
8.59024936,
10.65353057,
4.00758854
],
[
1.50249064,
0.90600359,
10.02755961
],
[
3.40740342,
10.6609904,
10.10636264
],
[
9.49104135,
6.30077422,
8.97907389
],
[
9.77017,
4.63913863,
6.18408891
],
[
8.30771006,
6.85419889,
1.42653019
],
[
6.12508064,
9.55021027,
1.38270057
],
[
6.0818141,
5.87257576,
2.76689087
],
[
5.2700308,
8.52552839,
4.52759863
],
[
2.25396912,
8.9926451,
5.37268798
],
[
10.00535981,
0.99454505,
10.15087135
],
[
6.70077966,
6.16612976,
10.91716345
],
[
4.41165098,
8.68623751,
7.10720318
],
[
0.32995052,
11.02856896,
8.2177702
],
[
4.99261983,
4.44627534,
9.23105534
],
[
1.97940957,
1.54388825,
3.7144883
],
[
1.54913825,
2.71580399,
7.69241891
],
[
0.13593105,
6.52066008,
0.62395917
],
[
3.50614091,
11.21729731,
1.22625828
],
[
6.00115891,
0.82152876,
2.67944361
],
[
4.41742713,
1.99001765,
4.78645168
],
[
6.54978529,
6.87393825,
8.08900656
],
[
7.75883444,
11.24974559,
9.61939021
],
[
3.57217667,
6.61200707,
4.79787912
],
[
0.57783566,
1.05322046,
5.85398589
],
[
1.53525207,
7.3849512,
3.02905136
],
[
8.53280842,
4.56916788,
2.95869394
],
[
10.85528903,
3.36330235,
10.05766517
],
[
3.27316432,
2.32236664,
1.43952937
],
[
7.91026975,
3.33884388,
10.9080929
],
[
10.990905,
2.43931593,
1.66658842
],
[
3.85102502,
10.57639015,
4.04464252
],
[
7.7653129,
1.92387868,
5.1891684
],
[
5.30658503,
8.24985956,
10.42292889
],
[
6.70768445,
2.29315633,
8.08403459
],
[
3.91657656,
3.11257303,
7.08235656
]
] |
[
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_5479"
] | 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_1055695076680669386989655
|
10556950766806693869896559689663316020110045361375861530936423591616584972386296450599945717347739969250737179829452055956062391579105681941741807205975081
| 2025-04-16T20:19:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.865952
|
[
[
-0.36450048,
-0.45246477,
0.27299389
],
[
0.30663811,
-0.58512967,
-0.52037815
],
[
1.39254146,
0.34746988,
-0.19249735
],
[
1.26891147,
0.5525911,
0.6930171
],
[
-0.26622239,
1.40090862,
-0.30890345
],
[
-0.10116982,
-0.96905505,
-0.09206575
],
[
0.15919831,
0.0557218,
-1.63687485
],
[
-0.27683586,
-0.38712858,
1.17006898
],
[
-0.44284214,
-1.49508053,
-0.30562425
],
[
-0.23053057,
-0.85056769,
-0.06275933
],
[
-0.81356033,
-0.17008126,
-0.35014763
],
[
-0.40605646,
0.73496835,
0.99205187
],
[
-0.72798343,
0.33320801,
-1.50730608
],
[
-1.07336664,
0.19270675,
0.78288978
],
[
-0.06623716,
-0.42956898,
0.24131038
],
[
1.22062257,
-0.01031603,
0.3734613
],
[
-0.15387763,
-0.53086731,
-0.05996659
],
[
0.13617761,
-1.49823043,
-0.12937067
],
[
0.16593009,
1.22641555,
0.46828547
],
[
-0.35102692,
-0.54928806,
0.16906049
],
[
-0.71479205,
1.55273365,
0.95599532
],
[
-0.69785746,
0.75375384,
0.80704051
],
[
1.29936545,
0.37013082,
0.96707951
],
[
-0.55519896,
0.19770686,
0.73635758
],
[
1.29140774,
-0.16415632,
-0.23742645
],
[
1.1153333,
0.10519109,
-1.79596191
],
[
1.4254044,
-0.7806478,
-1.07199067
],
[
-0.09867646,
0.68901282,
0.42459906
],
[
0.08808935,
0.05645194,
-1.1224597
],
[
0.10793089,
0.9523973,
-0.49330647
],
[
0.61673332,
-0.5908811,
-0.38420641
],
[
-0.1597027,
-0.27461822,
-0.61563802
],
[
-0.59832419,
0.11539669,
0.41595266
],
[
0.31732618,
-0.03469639,
-0.54592499
],
[
0.65826037,
-0.22990931,
0.1253788
],
[
0.42862929,
0.29032367,
-0.33811523
],
[
-0.31080195,
-0.0974372,
-0.61922849
],
[
-0.33697658,
-0.88725868,
-0.47103628
],
[
-1.20099087,
0.47259052,
0.43628375
],
[
0.19522413,
0.15569261,
-0.11696936
],
[
-0.946267,
0.39277004,
0.21710254
],
[
-0.37602976,
0.25555266,
0.595576
],
[
-0.01693108,
-0.00833966,
0.25967131
],
[
-0.33624781,
-0.39141394,
-0.88255407
],
[
-0.50181673,
-0.07346447,
0.35518358
],
[
0.02692845,
0.30400375,
0.84395503
],
[
-0.22465442,
-0.55242023,
0.31417905
],
[
0.13154096,
0.309435,
0.15582757
],
[
0.11353693,
0.34426559,
0.20690784
],
[
-0.26931055,
-0.41524475,
-1.03431146
],
[
-1.10706145,
0.24915859,
-0.07009617
],
[
-0.026486,
0.17799685,
0.06539197
],
[
0.37210834,
-0.10597072,
0.37370388
],
[
0.54896773,
0.51418917,
-0.10912226
],
[
-0.27423736,
-0.02031376,
-0.15677796
],
[
0.12612397,
0.19406612,
0.388934
],
[
-0.4926082,
0.10607234,
-0.62127516
],
[
-0.54374898,
-0.1862952,
0.00592764
],
[
0.93208046,
-0.6312694,
0.24346127
],
[
-1.0030553,
0.14836633,
0.44681519
],
[
0.04150129,
-0.24986047,
-0.03056463
],
[
0.13085047,
-0.37515513,
0.47847978
],
[
0.84278725,
-0.36443213,
0.82093968
],
[
-0.13668876,
-0.27577109,
-1.05133254
],
[
0.33995153,
0.15118275,
0.53184507
],
[
0.01497864,
-0.3284602,
0.71112682
],
[
0.211625,
0.15658644,
0.23557111
],
[
0.81981366,
0.12864621,
-0.90810658
],
[
-0.07792706,
1.14330822,
0.29482703
],
[
-0.24143143,
0.01376014,
-0.39325453
],
[
0.1287082,
0.44111474,
-0.11520421
],
[
-0.22653568,
0.26885267,
0.00755186
],
[
-0.62527362,
-0.84947274,
0.5851306
],
[
0.58320585,
-0.19086145,
-0.1081575
],
[
0.19892856,
-0.36347389,
-0.15958511
],
[
-0.12652767,
0.60009317,
0.13143105
],
[
-0.47621911,
-0.15198394,
0.24877704
],
[
0.2431872,
0.04521973,
-0.06960153
],
[
-0.43551717,
-0.39187928,
-0.24280024
],
[
0.48313958,
-0.08685526,
0.11747077
],
[
-0.69832077,
-0.30523581,
-0.09215082
],
[
-0.13907662,
-0.08457314,
0.01571511
],
[
-0.14887967,
-0.3025303,
0.49514824
],
[
-0.57858286,
0.02808804,
0.16159294
],
[
-0.45059182,
-1.16077898,
0.35860241
],
[
-0.28551189,
-0.06883729,
0.27666268
],
[
-0.03198055,
0.17519487,
0.61872547
],
[
-0.06163108,
0.53574099,
0.18600818
],
[
-0.54697432,
-0.05731519,
0.16062142
],
[
-0.55515967,
0.21212793,
-0.56163038
],
[
0.0191425,
0.00236082,
-0.58585876
],
[
0.17480821,
1.41387369,
0.44128695
],
[
0.59094426,
0.71413261,
-0.18725031
],
[
1.4450973,
-0.51312482,
-0.52106024
],
[
0.64154086,
-0.30400221,
0.10909523
],
[
0.56615263,
0.28069192,
-0.61489428
]
] |
[
[
0.02623665719139671,
-0.006390580593347777,
0.0034181851045020565
],
[
-0.006390580593347777,
0.025073526175872655,
0.0029973670740508665
],
[
0.0034181851045020565,
0.0029973670740508665,
0.02830011093743205
]
] | true
| null | null | null | null | null | 2.116722
| 0.894207
| null |
CO_8056227309354805891700564
|
8056227309354805891700564777887377349582741193431174526638838682070723437557671118627491052706826442920152688681954092312902213655138994572692774038155004
|
1639144712897904421886544979297179520124491653307701460091234913929678740720522763800315795433107256025600455491068907556861835902099192925454117487053344
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.06625068,
1.62557159,
8.69454456
],
[
1.04116434,
10.42691156,
6.46253846
],
[
1.84452401,
5.60384776,
4.18048803
],
[
2.22430325,
7.03008066,
0.9956081
],
[
10.93568806,
5.19230317,
10.29059837
],
[
9.15725669,
8.72193194,
4.93457151
],
[
7.58294519,
0.26059169,
7.83503858
],
[
5.78171276,
2.64347093,
6.14986698
],
[
9.73289611,
2.50710233,
0.25493076
],
[
9.80382137,
0.76671242,
5.38495267
],
[
1.43111967,
10.04468072,
9.73135246
],
[
5.92861546,
6.44352396,
4.51206513
],
[
4.61812525,
10.14916694,
6.01027784
],
[
6.29361621,
2.83728941,
9.96689383
],
[
5.1923844,
6.49595565,
9.48783248
],
[
10.7396517,
5.82338874,
7.07653782
],
[
7.29789788,
5.01143153,
1.24545144
],
[
4.017484,
1.0596877,
2.97280229
],
[
8.38656906,
7.81137817,
8.19752451
],
[
10.27104096,
6.27630738,
2.16025481
],
[
2.55574961,
1.96354253,
5.79492608
],
[
4.17657571,
9.52957089,
0.23025443
],
[
0.50702075,
2.81321389,
3.30219177
],
[
9.2568891,
10.53998513,
10.83775474
],
[
2.6015474,
7.54004845,
6.97805354
],
[
3.07348144,
1.24607514,
11.18413968
],
[
2.74110413,
4.15784626,
8.63086852
],
[
3.82983332,
4.24319948,
0.73020781
],
[
7.26986234,
8.15136758,
0.40917071
],
[
7.49064946,
10.90692878,
2.28112288
],
[
3.32704597,
8.48673748,
3.77357848
],
[
8.41167626,
3.80093187,
4.72469464
],
[
0.94207325,
5.23556744,
8.61094584
],
[
7.61942363,
7.40549825,
5.08815627
],
[
5.80801669,
0.2471826,
6.68552872
],
[
10.54395546,
10.14632016,
5.62086225
],
[
3.78523772,
8.2593569,
1.82540414
],
[
0.1086155,
4.95208825,
3.28117692
],
[
10.13450412,
2.31827655,
4.13665808
],
[
3.4955565,
6.09643738,
8.1872937
],
[
9.91919393,
7.53237076,
6.66413287
],
[
8.15737485,
9.5957485,
7.18201866
],
[
1.07715629,
6.33169007,
6.0192104
],
[
8.33651397,
8.68794748,
10.09108531
],
[
9.44888613,
1.10387998,
7.29732268
],
[
1.48305411,
8.82672496,
7.95848243
],
[
3.50365101,
6.0787677,
11.06113961
],
[
2.91280846,
11.3175763,
6.42553173
],
[
9.85528925,
4.61334169,
0.55273606
],
[
1.84725092,
3.77630629,
5.03246813
],
[
2.87707857,
3.32515427,
10.45507909
],
[
4.94165554,
1.56871957,
10.49441416
],
[
8.59522745,
0.76021017,
1.05438763
],
[
5.69010042,
3.81105992,
0.95661111
],
[
8.65487708,
9.50435278,
1.211497
],
[
11.00439487,
9.69428953,
10.54073707
],
[
2.84842965,
5.12778749,
2.2793055
],
[
2.29271618,
8.65895051,
11.08973211
],
[
6.39801712,
4.45928449,
5.28110227
],
[
10.21095298,
7.72119608,
3.52631
],
[
8.49872267,
10.61103376,
4.10324825
],
[
1.34001785,
0.97402395,
10.09082337
],
[
3.29076455,
10.77077262,
10.06585508
],
[
9.79820656,
6.25809693,
9.04224633
],
[
9.59231122,
4.61961078,
6.0249384
],
[
8.5116012,
6.82495857,
1.29923214
],
[
6.11041374,
9.64121965,
1.19712615
],
[
6.03901185,
5.91460307,
2.69930069
],
[
5.20006278,
8.35301694,
4.58279439
],
[
2.17834878,
8.91342548,
5.48049092
],
[
10.04547322,
0.98414962,
10.23944454
],
[
6.65326307,
6.22561647,
11.04265092
],
[
4.29838402,
8.7132731,
7.21595191
],
[
0.2798347,
11.00436972,
8.19354127
],
[
5.13287288,
4.42667521,
9.56213089
],
[
2.03874288,
1.45726261,
3.73827288
],
[
1.549333,
2.70183987,
7.74698271
],
[
0.29298469,
6.45043646,
0.55108342
],
[
3.57141725,
11.24009916,
1.31922336
],
[
5.96007082,
0.76389578,
2.6858013
],
[
4.47091246,
1.99592227,
4.8120678
],
[
6.71902216,
6.86937754,
8.2118948
],
[
7.66652794,
11.30904356,
9.66705443
],
[
3.66084287,
6.46108216,
4.83378054
],
[
0.51241521,
1.13656992,
5.82682318
],
[
1.67322017,
7.36477735,
2.98162461
],
[
8.56942202,
4.55295598,
2.8741194
],
[
10.76091115,
3.26613207,
9.8298799
],
[
3.44091521,
2.42137343,
1.54968229
],
[
7.87870131,
3.24568858,
11.20550392
],
[
11.28418766,
2.35380977,
1.54924815
],
[
3.83844775,
10.40178636,
3.96308063
],
[
7.66718007,
2.00433854,
5.3589492
],
[
5.12205417,
8.2897943,
10.40893009
],
[
6.66608359,
2.31880009,
8.04722884
],
[
3.93108609,
3.06913474,
7.16980348
]
] |
[
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_4276"
] | 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_1054909083714775513881935
|
10549090837147755138819357446407634373199952559388009435856025644474730946384834770027041083377645925740589237852367348652240245656890994200676371611060821
| 2025-04-16T16:50:04
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.588735
|
[
[
0.32072059,
-0.49055477,
-1.12322202
],
[
-0.86863366,
-0.46502938,
-1.50174077
],
[
0.12975587,
-0.4285936,
0.05434319
],
[
-0.80775668,
1.92688803,
2.12244558
],
[
-0.24728651,
-0.16220393,
0.31522872
],
[
-0.80164461,
0.6485762,
-0.36792537
],
[
0.3426185,
-0.89520758,
2.19583266
],
[
-0.00322422,
-0.05773535,
-0.56739578
],
[
-0.11094715,
-1.47028447,
-0.51285765
],
[
-1.39277727,
-0.33270537,
1.22965002
],
[
0.02596296,
0.17046983,
0.36327104
],
[
0.90721963,
-0.39149271,
0.13156105
],
[
-0.09739326,
0.37351913,
-0.71338395
],
[
-0.28672005,
-0.3017438,
-0.61930611
],
[
-0.20483211,
-0.15154294,
0.45588379
],
[
-0.38272768,
0.38468297,
-0.38297056
],
[
1.11984875,
0.40518395,
0.82638127
],
[
0.32260295,
0.66261965,
-0.53360337
],
[
1.70590005,
0.40927923,
-1.50748255
],
[
-1.33291709,
-0.29855308,
0.02260721
],
[
0.44832598,
-0.56927273,
0.88704675
],
[
0.20854134,
-0.13765705,
0.79830819
],
[
-1.65377583,
0.33305432,
-0.44708136
],
[
-1.22610974,
0.51974297,
-0.58584212
],
[
-0.09956593,
0.54544145,
1.07183361
],
[
-0.20301253,
-0.30514059,
-0.75218783
],
[
-1.35149804,
-0.50732982,
-0.02691502
],
[
0.15411975,
-0.27333021,
0.84245384
],
[
-1.30157533,
-0.01857567,
1.24277735
],
[
-0.84602751,
-0.0404087,
1.55037149
],
[
0.44001626,
0.43623727,
-1.09265818
],
[
0.03717288,
-0.6189482,
0.22351118
],
[
0.15402944,
0.15328107,
-0.88669226
],
[
-0.50921122,
-0.39195301,
-0.22503612
],
[
-1.36958326,
0.423155,
-0.79103341
],
[
0.96155439,
0.32418934,
0.62981873
],
[
0.27270922,
-0.13146304,
0.4123524
],
[
-0.17749343,
0.94832211,
-0.25971743
],
[
-0.17335111,
0.90307059,
0.2074034
],
[
0.32558356,
0.98930608,
-0.30379177
],
[
0.176474,
-0.70906203,
0.95376573
],
[
0.42135651,
-0.08934873,
0.20924056
],
[
0.12462899,
-0.43782083,
-0.12240353
],
[
0.81587014,
0.13565447,
0.1730676
],
[
0.57685369,
0.24544372,
-1.13191326
],
[
0.18758312,
0.03050472,
-0.16481689
],
[
0.36921157,
-0.32843972,
-0.80418865
],
[
1.14221237,
0.10928184,
-0.2138396
],
[
0.12075652,
1.26456403,
0.51176332
],
[
-0.00287411,
-0.13067599,
-0.19521325
],
[
-0.45925242,
0.25635975,
0.19082053
],
[
0.29760477,
-0.0322643,
0.2131394
],
[
0.78331593,
0.86866345,
-0.76936094
],
[
-0.45053784,
-0.43672917,
-0.38677944
],
[
1.37717581,
0.45965406,
-0.00111681
],
[
-0.10234135,
0.24640459,
0.09861059
],
[
-0.33284978,
-0.17487764,
-0.2312102
],
[
0.22404048,
-0.11313114,
-0.35083862
],
[
-0.23205516,
0.53638779,
-0.24559318
],
[
0.65903203,
-0.65106404,
-0.39903991
],
[
-0.23588371,
0.3454766,
-1.030978
],
[
1.22946245,
-0.43680085,
0.76499307
],
[
-1.13440368,
0.29192663,
-0.11187063
],
[
-0.43244599,
-0.05359347,
-0.49237859
],
[
-0.32283696,
0.37658274,
-0.28684596
],
[
1.17989429,
-0.47828018,
-0.43816365
],
[
-1.15169986,
-0.95188755,
-0.91100108
],
[
-0.49815402,
-0.28220738,
0.53095724
],
[
0.0997337,
0.28696883,
-0.43822112
],
[
-0.26398775,
0.25907655,
-0.378879
],
[
-0.04496591,
1.10814266,
0.06180932
],
[
0.01735375,
0.07342949,
-0.78323497
],
[
0.19696744,
-0.38075808,
0.20913353
],
[
-0.34527095,
0.07698049,
-0.02307188
],
[
0.10041996,
-0.45445913,
0.4590361
],
[
1.26350077,
-0.72615702,
0.22084928
],
[
0.38249539,
0.3201685,
-0.38106452
],
[
0.52621535,
-0.1313408,
-0.13612052
],
[
-0.25331031,
0.30875579,
0.00671442
],
[
0.28501294,
-0.79401664,
-0.51117689
],
[
-0.62622714,
0.23898671,
0.57547061
],
[
-0.55556497,
-0.53413046,
0.92159683
],
[
0.76243162,
-0.37805317,
-0.55615629
],
[
-0.57246114,
0.35779495,
0.23379229
],
[
1.22253382,
0.07523442,
0.56588407
],
[
0.02663785,
0.1726787,
0.83344531
],
[
0.00817511,
0.41734684,
0.45431129
],
[
-0.58724171,
0.25622332,
0.58965673
],
[
-0.30104963,
-0.59045237,
0.24343387
],
[
-0.56524561,
0.01814589,
-0.16432731
],
[
1.08648977,
0.08341235,
0.91524123
],
[
0.02712042,
-1.91045063,
0.17982479
],
[
0.55985719,
0.07627649,
-0.44388625
],
[
0.8229598,
-0.61920385,
0.32138285
],
[
-0.46335786,
0.98151342,
0.2464453
],
[
0.44900846,
-0.63363254,
-0.89965872
]
] |
[
[
0.011984421823863878,
-0.004816659680220944,
0.007986550255371197
],
[
-0.004816659680220944,
0.016384961588624375,
0.00880763647827659
],
[
0.007986550255371197,
0.00880763647827659,
0.025342762073088915
]
] | true
| null | null | null | null | null | 2.978279
| 1.008799
| null |
CO_2199479319188874399781703
|
219947931918887439978170317099916438511282231122502467405369401464826966533712280947811227157392224878285806472162930842965689554768216798133463739134389
|
4249240279532908173339275855842118535743436406262926160315892352982442940630190212463189341075458879117690241871314841072356541010175723810978086240037596
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11695303,
1.64264931,
9.0144111
],
[
1.1020489,
10.39737146,
6.54559653
],
[
1.84201372,
5.7090662,
4.0505042
],
[
2.27759168,
6.95371223,
0.87213673
],
[
10.88085665,
5.35193315,
10.27672341
],
[
9.2079264,
8.54773499,
4.99327581
],
[
7.62893343,
0.23046505,
7.7111854
],
[
5.85216909,
2.65548558,
6.23316286
],
[
9.66946989,
2.55296991,
0.28156903
],
[
9.88400559,
0.52894615,
5.25421747
],
[
1.41409521,
9.95531333,
9.74527014
],
[
5.8639994,
6.61742362,
4.51701841
],
[
4.45445867,
10.21493702,
6.1039201
],
[
6.2882349,
2.88803357,
9.94880722
],
[
5.21824818,
6.54544324,
9.35712651
],
[
10.86288549,
5.83100798,
7.16542971
],
[
7.26956822,
5.04952397,
1.20771849
],
[
4.06960741,
1.00508471,
3.06109835
],
[
8.17078847,
7.82980728,
8.1664215
],
[
10.19339546,
6.11931107,
2.14837169
],
[
2.41871427,
2.16203763,
5.82444669
],
[
4.20264376,
9.55240492,
0.23580727
],
[
0.49785322,
2.77143651,
3.34059781
],
[
9.21457085,
10.51756791,
10.86356912
],
[
2.68487069,
7.48076873,
6.90903347
],
[
3.19272462,
1.20430671,
11.16661422
],
[
3.00477541,
4.13380541,
8.60825473
],
[
3.72925863,
4.21350019,
0.69564475
],
[
7.20524911,
8.15800035,
0.2693321
],
[
7.51547851,
10.94500344,
2.28755829
],
[
3.26543202,
8.58767041,
3.7559693
],
[
8.52775136,
3.77597592,
4.79322845
],
[
0.92950051,
5.29083775,
8.80072002
],
[
7.5159974,
7.49634743,
5.06231583
],
[
5.95066118,
0.00745688,
6.67248388
],
[
10.67785115,
9.94028366,
5.47893945
],
[
3.71212178,
8.23079759,
1.77151332
],
[
0.12486854,
4.79585385,
3.16556134
],
[
10.02775833,
2.18547881,
4.09414779
],
[
3.49569756,
6.04763625,
8.14739714
],
[
9.74381089,
7.47158885,
6.65299728
],
[
7.97149634,
9.5388993,
7.22980388
],
[
1.07952688,
6.44120265,
5.9856568
],
[
8.13369847,
8.66932362,
9.95551126
],
[
9.46175344,
0.82379636,
7.25011799
],
[
1.48356417,
8.71233399,
8.03725351
],
[
3.44496439,
5.98153398,
10.98216086
],
[
2.80698637,
0.12068238,
6.58686759
],
[
9.7028055,
4.63884542,
0.50557091
],
[
1.71552676,
3.85502299,
4.97337647
],
[
2.88701617,
3.2365641,
10.40239725
],
[
4.97861027,
1.6182902,
10.44636157
],
[
8.64639295,
0.6995684,
1.17236304
],
[
5.61764794,
4.04116956,
0.93622437
],
[
8.48993513,
9.45954701,
1.12550299
],
[
10.95462461,
9.62698101,
10.48417938
],
[
2.80789149,
5.21791067,
2.18802195
],
[
2.22028931,
8.65213828,
11.1233538
],
[
6.60024995,
4.41710548,
5.41533037
],
[
9.96019297,
7.52128354,
3.53832601
],
[
8.54041972,
10.48806044,
4.20206006
],
[
1.30914142,
0.86951722,
10.34227574
],
[
3.47457972,
10.70070909,
10.09938829
],
[
9.75700268,
6.28314249,
8.97185912
],
[
9.86076245,
4.45394012,
6.17486348
],
[
8.32548874,
6.86015699,
1.38589211
],
[
6.12704892,
9.7945206,
1.25722194
],
[
6.19031472,
6.18575118,
2.67749153
],
[
5.02769952,
8.54436569,
4.7391942
],
[
2.26840648,
8.94379276,
5.49798556
],
[
10.0353736,
0.94496342,
10.32102105
],
[
6.59111334,
6.21100373,
10.94533472
],
[
4.16704507,
8.74885571,
7.34931603
],
[
0.50911106,
11.08737568,
8.25396505
],
[
5.13710571,
4.43445465,
9.29709779
],
[
2.03714088,
1.66441915,
3.72469985
],
[
1.51538661,
2.63857815,
7.82364831
],
[
0.23084652,
6.47683635,
0.58172906
],
[
3.61239805,
11.18426509,
1.34946715
],
[
6.04605068,
0.9031652,
2.8743639
],
[
4.44491205,
1.96595844,
4.91682559
],
[
6.51000905,
6.90313507,
7.88161697
],
[
7.63699871,
11.30262038,
9.67599288
],
[
3.64288769,
6.48172607,
4.76095487
],
[
0.4640327,
0.92165582,
5.63025751
],
[
1.60894038,
7.39640606,
2.92494196
],
[
8.5578337,
4.48769278,
2.88694899
],
[
10.8114158,
3.34501509,
9.9183671
],
[
3.45410553,
2.41048177,
1.52906353
],
[
7.79268113,
3.25248404,
11.19802257
],
[
11.14774667,
2.39499314,
1.51967439
],
[
3.67483113,
10.675129,
4.07985205
],
[
7.65464312,
2.06938002,
5.48474211
],
[
5.21519532,
8.3416807,
10.32349701
],
[
6.74643435,
2.17006337,
8.08063561
],
[
3.92897698,
3.26085601,
7.10588147
]
] |
[
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_4790"
] | 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_1055322743271992211311032
|
1055322743271992211311032044699730653907052987192462097026194095949806719689570389467022852596733632122602501692987035874660278810109240001927711144018452
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.997402
|
[
[
-0.5486114,
1.39692782,
-0.24610953
],
[
-0.36161352,
-1.44457379,
-0.13770529
],
[
-0.0074259,
-0.51272262,
-0.04976897
],
[
0.61736033,
0.46267105,
-1.20459808
],
[
-0.30538449,
0.27709713,
0.53655676
],
[
0.30753898,
-0.9382192,
-0.73579515
],
[
0.1939022,
-0.52370868,
-1.46037348
],
[
2.28707301,
-0.32204727,
-0.43942175
],
[
-0.36833746,
1.42402147,
-0.44834892
],
[
0.67647979,
-0.26993998,
0.69114587
],
[
0.08734434,
-0.74693516,
-0.05047271
],
[
0.16888756,
1.1862932,
0.61040677
],
[
0.85827606,
1.17428766,
-0.87556643
],
[
-0.48423167,
-0.96942639,
0.23163385
],
[
-1.34768473,
-0.20968874,
-1.33635697
],
[
-1.68628846,
0.36963336,
-1.09812076
],
[
0.95045228,
-0.2016738,
0.85294113
],
[
-1.15586442,
-0.76949833,
-0.34749246
],
[
-1.57654043,
-1.92956359,
0.56582207
],
[
0.17622819,
-0.79900246,
0.11250354
],
[
0.1906108,
1.55762426,
-1.85822355
],
[
-0.51208963,
0.56112702,
0.16109536
],
[
-0.23548547,
0.69657089,
0.69551947
],
[
0.4706168,
0.21641229,
-1.88803973
],
[
-1.38148898,
0.07660627,
-0.66815017
],
[
0.55732916,
-0.19503799,
-0.51976395
],
[
1.0383713,
0.36842317,
0.44056903
],
[
-0.1856846,
0.28091061,
-0.48309096
],
[
-0.36554193,
-0.78255527,
0.72336734
],
[
-1.64603496,
0.21648811,
1.42472421
],
[
0.77778437,
0.10842885,
-0.28162893
],
[
-0.76313076,
0.05865983,
-1.04431728
],
[
0.6026604,
-0.98725669,
0.32852487
],
[
-0.73154395,
-0.07682191,
0.19109209
],
[
0.14105474,
0.07426602,
-0.0274094
],
[
0.59472578,
-0.84071635,
0.02449503
],
[
-0.2168752,
-0.17910003,
0.26067053
],
[
-0.50987538,
0.19547623,
-0.82106112
],
[
-0.82021142,
-0.91122003,
0.11132182
],
[
0.38914248,
-0.97218341,
0.98864973
],
[
0.31573634,
-0.74131785,
1.06314414
],
[
0.02318409,
1.68670384,
0.1764532
],
[
0.38370289,
0.33974894,
0.28777638
],
[
0.3142676,
0.16574796,
0.1319486
],
[
-1.91762908,
-0.2942556,
0.73625573
],
[
-0.10937553,
0.4944514,
0.53871369
],
[
0.64751021,
0.41217531,
-0.24494645
],
[
-0.46933388,
0.08830064,
0.92062362
],
[
-0.06856128,
-0.68258376,
0.5710738
],
[
0.06386487,
-1.18667307,
0.2791632
],
[
0.81759303,
0.45023696,
-0.42767421
],
[
-0.42448976,
-0.83287624,
0.04370561
],
[
0.48348798,
-0.03149726,
-0.26412807
],
[
0.75470066,
-0.14131452,
0.64487035
],
[
0.55971842,
0.77398689,
0.7003338
],
[
0.07999665,
-0.33975984,
0.27490401
],
[
-0.2756379,
0.11284134,
0.2225175
],
[
-0.03254333,
0.60284907,
0.73005538
],
[
0.30626762,
-0.46239709,
-1.04442685
],
[
-0.03931126,
1.09393165,
0.48470081
],
[
-0.73905448,
0.34015478,
-0.88230039
],
[
0.20004028,
-0.43230245,
0.55046714
],
[
-0.17741342,
-0.08987945,
-0.23460694
],
[
0.78588038,
-0.40868628,
0.0725469
],
[
0.78159963,
0.90169516,
1.1688014
],
[
0.6979676,
0.2647622,
-0.2347553
],
[
1.41721463,
0.11069057,
0.58378064
],
[
0.36416607,
-0.639678,
-0.51674624
],
[
-0.30646406,
0.68354121,
-0.39555943
],
[
0.236597,
-0.61953584,
-0.66660595
],
[
0.13946782,
-0.31289968,
0.36253834
],
[
1.10630096,
-0.23041885,
0.93498664
],
[
1.4096126,
0.19358469,
0.48628864
],
[
-0.56114442,
-0.11827404,
0.63281529
],
[
-0.1766836,
-0.04842549,
-0.64795755
],
[
0.06971323,
0.53219681,
0.57978372
],
[
-0.78673443,
-0.34859281,
-0.44416601
],
[
-0.89224652,
-0.57095607,
-0.37561226
],
[
0.26098287,
-0.04399692,
0.11672062
],
[
0.66285085,
-1.02931133,
0.15863366
],
[
-0.0947947,
0.56500408,
0.05459647
],
[
0.33610819,
1.10184073,
0.1925122
],
[
-0.32736321,
0.63508736,
-0.10746729
],
[
-0.24366435,
-0.1395677,
0.12237648
],
[
0.93500284,
0.72930129,
0.29913177
],
[
-0.01361185,
0.28112595,
-0.0054165
],
[
-0.78950999,
-0.24055264,
0.54983696
],
[
0.46748754,
-0.0358368,
0.36784995
],
[
0.84655408,
0.3563861,
-0.79961255
],
[
0.10161333,
0.35201138,
-0.28080334
],
[
-0.68920827,
0.25867608,
-0.04436674
],
[
0.61890274,
-0.0885829,
-0.26870273
],
[
-0.72903387,
-0.00722735,
0.24145123
],
[
-0.47050996,
0.51204576,
-0.71007198
],
[
0.06477407,
-0.35601559,
-0.18872824
],
[
-1.80662286,
0.24053595,
0.67702804
]
] |
[
[
0.03577746313098617,
0.002489095320844667,
0.004806781193795335
],
[
0.002489095320844667,
0.03980546130310879,
0.006608219482514621
],
[
0.004806781193795335,
0.006608219482514621,
0.03190215926036811
]
] | true
| null | null | null | null | null | 2.555161
| 1.073945
| null |
CO_1634410349658347542271761
|
1634410349658347542271761314178552455077070515108840928328820008708451045745625044162502944736185044733693399755053019688661721399972568668315161042480600
|
6391640261997966018965245718312881041559808974890664944226092975241707385527832085243102778756245005151102297060805751808625069813595466850921351256873268
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05935121,
1.42269128,
8.28829337
],
[
1.08996718,
10.39359305,
6.2019112
],
[
2.02139971,
5.62119069,
3.97188596
],
[
2.09056787,
7.25073941,
0.81743663
],
[
11.15132272,
5.01522693,
10.11926304
],
[
9.17413296,
8.62199113,
4.68988992
],
[
7.87996818,
0.4880424,
8.3116685
],
[
5.64633414,
2.62477921,
6.74570518
],
[
9.83854225,
2.25239012,
0.05220068
],
[
9.80324945,
0.84402822,
5.06145263
],
[
1.36619795,
9.88371464,
9.61161576
],
[
5.82758101,
6.40058519,
4.46571685
],
[
4.61962189,
10.62717509,
6.05391406
],
[
5.89974221,
2.38866876,
10.58698951
],
[
5.24569662,
6.45241086,
9.75137994
],
[
10.88640904,
6.05350484,
6.90054763
],
[
7.15254517,
4.6654421,
1.34797289
],
[
4.21801468,
1.14613864,
3.14608539
],
[
8.49974766,
7.95914056,
8.30659773
],
[
10.16996221,
5.85008003,
2.10184746
],
[
2.46783694,
2.02546544,
6.01719635
],
[
4.63186539,
10.12381672,
0.15108024
],
[
1.0819582,
2.67107175,
3.01728075
],
[
9.34902588,
10.2591941,
11.31379053
],
[
2.91039198,
7.53349159,
6.65363955
],
[
2.28055368,
1.22998026,
0.21012715
],
[
2.68790078,
4.35562125,
8.61799214
],
[
3.47476553,
4.21715216,
0.54053708
],
[
7.14779775,
8.03673326,
0.52076645
],
[
7.52677384,
11.04954687,
2.31318086
],
[
3.41927792,
8.63385748,
3.42359403
],
[
8.28611027,
4.07958422,
4.77093314
],
[
0.8347082,
5.35644016,
8.27148734
],
[
7.49127428,
7.53669638,
4.80448753
],
[
6.10128416,
0.39050504,
7.01388008
],
[
10.58933325,
10.24983646,
5.25445154
],
[
3.32735787,
8.8864692,
1.38672018
],
[
0.38960276,
4.71898375,
3.1068941
],
[
10.81424195,
1.97347821,
3.83150466
],
[
3.49704022,
6.29803145,
8.04614018
],
[
9.67258143,
7.83411658,
6.47647891
],
[
8.0278109,
9.82560436,
7.9262647
],
[
1.14013862,
6.44847271,
5.75385067
],
[
8.35473507,
8.65597865,
10.32969722
],
[
9.52984631,
1.11230044,
7.18581327
],
[
1.72507122,
8.84172563,
7.60352136
],
[
3.41549691,
6.15601088,
11.19165763
],
[
2.92735232,
0.08932989,
6.59652524
],
[
9.97050173,
4.35360346,
0.27379503
],
[
2.13046455,
3.73844554,
4.78198942
],
[
1.62470013,
4.11992399,
10.48936277
],
[
3.74718765,
2.34106198,
10.7380003
],
[
8.95586734,
0.56568574,
1.22923727
],
[
5.37563196,
3.75465065,
0.84325861
],
[
8.49427401,
9.25781982,
1.48917218
],
[
11.19119799,
10.054112,
10.97280265
],
[
3.003751,
5.17446354,
2.22735827
],
[
1.72098941,
8.08392798,
10.32520584
],
[
6.5975202,
4.26509893,
6.07009402
],
[
10.02388102,
7.26004279,
3.47542944
],
[
8.45015005,
10.60750155,
4.10084219
],
[
0.98997233,
0.97809398,
9.95653171
],
[
2.99559089,
10.76326872,
10.39419714
],
[
9.8808051,
6.46743611,
8.79152699
],
[
9.78544654,
4.72527346,
5.8161674
],
[
8.18628107,
6.47801293,
1.41850127
],
[
6.07947183,
9.74099414,
1.47760346
],
[
6.48716573,
4.97223978,
3.3435103
],
[
5.16983293,
7.60862736,
3.15407692
],
[
2.21723939,
9.19555431,
5.05425066
],
[
9.05604822,
0.60711213,
9.96457263
],
[
6.34343327,
6.01370152,
11.26295268
],
[
4.44882347,
8.73616491,
6.4049908
],
[
0.30287856,
10.75605394,
8.04778184
],
[
4.54214543,
4.4634063,
9.75684656
],
[
2.21303352,
1.1945625,
4.00601204
],
[
1.7153013,
2.68253397,
7.87865849
],
[
0.26146191,
6.36571793,
0.60067275
],
[
3.60014537,
0.15984331,
1.43112998
],
[
6.12248164,
1.20673327,
2.57587815
],
[
4.57742951,
1.63609913,
5.22814704
],
[
6.82623042,
6.80406098,
8.49382751
],
[
5.946739,
0.34969963,
10.74776253
],
[
3.74655127,
6.51011691,
4.94935261
],
[
0.49038875,
1.09821826,
6.13926297
],
[
1.85558528,
7.42478862,
2.92572075
],
[
8.92890788,
4.36084338,
2.75347033
],
[
10.41900637,
2.98755325,
9.50876043
],
[
2.81914378,
2.51412507,
1.8949796
],
[
7.71583924,
2.89197546,
0.24054586
],
[
0.39956948,
1.93692296,
1.08434647
],
[
4.30569974,
10.55228653,
4.04308199
],
[
8.31498137,
2.17244019,
4.87807716
],
[
5.42062376,
8.32451972,
10.72045785
],
[
6.61188052,
2.33318522,
8.6655962
],
[
3.97969462,
3.37466872,
7.14637567
]
] |
[
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_230"
] | 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_1055368115540425817609324
|
10553681155404258176093248738583694878212998382858295725866773230389182176553857119130577937857657264661811087965975137953320247135697498537987347065292169
| 2025-04-16T20:03:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.29345
|
[
[
0.60141776,
0.18527155,
-0.24948375
],
[
1.61562659,
0.37103526,
0.23650065
],
[
1.06104617,
-0.47152112,
-0.20095405
],
[
0.5322357,
0.21316164,
0.13799139
],
[
-0.65646661,
0.39535159,
-0.37963375
],
[
-0.06935489,
0.8608209,
-0.89428764
],
[
0.11415836,
1.1830466,
-0.77313983
],
[
0.04761596,
-0.13571438,
0.25561339
],
[
-0.25148761,
-0.22551871,
0.20337087
],
[
-0.28558368,
-0.37694677,
-1.1755667
],
[
-0.96583554,
0.79375486,
0.82367964
],
[
-0.65754829,
-0.18220482,
-0.63323007
],
[
-0.60662006,
0.01031456,
-0.09285516
],
[
-0.40366249,
-0.29757516,
-0.79725683
],
[
-0.58710644,
-0.92455005,
0.48327999
],
[
-2.44611102,
-0.86304299,
1.7967558
],
[
-1.47539992,
-1.33775953,
-0.31293644
],
[
0.61218588,
-0.15155158,
-0.40710218
],
[
-0.41274992,
-0.30307587,
1.21700521
],
[
0.22345405,
0.62933782,
-0.41671523
],
[
0.06995759,
-0.14309961,
-0.4353071
],
[
-1.01075508,
0.95946301,
0.57248226
],
[
0.90523841,
-0.05701011,
0.09982506
],
[
0.10461296,
-0.29965296,
-1.1745463
],
[
0.72363742,
0.15350483,
-0.63071537
],
[
0.53357539,
0.71315217,
0.34408625
],
[
-0.18938327,
-0.87843141,
0.51627291
],
[
1.34039076,
0.29801617,
-0.03454063
],
[
1.03462144,
-0.93129761,
0.10148922
],
[
0.03434148,
0.26146957,
0.35244443
],
[
-0.04868605,
-0.40922131,
-0.6066452
],
[
-0.99056595,
-0.11635714,
-0.87118805
],
[
-0.19356398,
0.23378207,
-0.47736717
],
[
0.78620305,
0.28403433,
0.38074916
],
[
0.0184534,
-0.80056433,
-0.56567276
],
[
-0.90170112,
-0.87181357,
-0.17612372
],
[
-0.65462379,
-0.09757031,
0.82882116
],
[
0.06182187,
1.72539781,
0.09979687
],
[
-0.64021322,
-0.59815084,
0.63455753
],
[
0.08592783,
0.54730559,
-0.01942121
],
[
0.37413321,
0.36572536,
-0.49790699
],
[
0.19747254,
-0.85273097,
0.52850357
],
[
0.7225522,
0.10030395,
-1.16036578
],
[
-0.78284404,
0.30403114,
-0.31084251
],
[
-0.66140737,
0.32127478,
1.70755261
],
[
0.19848298,
-0.11419203,
-0.26074652
],
[
-0.2257586,
1.27742463,
-0.86374858
],
[
0.54348579,
-1.23799561,
-0.52492772
],
[
-0.11881651,
-0.59032601,
0.34262374
],
[
-0.03688935,
0.43988403,
-0.11588849
],
[
0.00681679,
0.81626766,
-0.35172093
],
[
-0.24693031,
-0.26757371,
0.19456187
],
[
-0.11194813,
0.83170165,
0.41911294
],
[
-0.28066082,
0.0664388,
0.00576921
],
[
-0.47711282,
0.20269681,
0.17814648
],
[
1.00886671,
0.58825815,
-0.02035449
],
[
-0.74346533,
0.44714548,
1.12593347
],
[
-0.11354681,
0.05392179,
-0.61423743
],
[
0.27367374,
0.6030089,
-0.12320413
],
[
0.19982424,
0.42779873,
0.41411148
],
[
-0.2353518,
-0.11120899,
-0.80849802
],
[
-0.54457894,
-0.55792816,
0.00804223
],
[
-0.35336285,
-1.00421949,
-0.18147075
],
[
1.17099614,
-0.84723154,
0.69197348
],
[
0.15954415,
-0.14671268,
-0.62495656
],
[
0.48705903,
0.2152849,
0.73235608
],
[
0.22468133,
0.24951844,
0.33121672
],
[
0.3210427,
-0.13226791,
0.01046
],
[
0.92485104,
-0.06669303,
0.62856665
],
[
0.37564809,
-0.51101995,
-0.45419351
],
[
-0.30471909,
0.02276387,
0.31746964
],
[
-0.08641368,
0.80214119,
-0.17571897
],
[
0.2215625,
-0.25897571,
0.27185474
],
[
-0.09771527,
-0.25758082,
0.45728666
],
[
-0.19226572,
0.65172944,
-0.04496927
],
[
-0.35988074,
-0.24878343,
-0.63056988
],
[
-0.10961478,
0.2028123,
0.29830562
],
[
0.4335061,
-0.38380619,
-0.35165116
],
[
0.5164692,
-0.95752526,
0.22932384
],
[
0.09849793,
-0.70235956,
-0.28623101
],
[
0.47546102,
-0.57312911,
0.30598871
],
[
1.09513437,
0.4466189,
-0.73430663
],
[
0.36022685,
-0.56500882,
0.32805433
],
[
-0.83924329,
-0.88833958,
0.05808971
],
[
-0.8288705,
0.77203303,
-0.18565222
],
[
-0.45493659,
-0.30573536,
0.36852553
],
[
-0.01855675,
0.162127,
0.28105001
],
[
0.41175406,
0.53553263,
-0.36035935
],
[
-0.23915612,
-0.65643924,
0.58955917
],
[
0.31022338,
-0.56331343,
0.32400767
],
[
-0.19415692,
-0.46452313,
-0.39410124
],
[
-0.09141505,
1.02504046,
-0.06361241
],
[
0.38312497,
1.01382375,
0.26065263
],
[
-0.01607379,
-0.15788886,
-0.71680363
],
[
0.02309713,
0.35305123,
0.50011722
],
[
0.16245564,
0.93171911,
1.23872134
]
] |
[
[
0.017655709347372348,
-0.008604748022796763,
0.0027822689971435145
],
[
-0.008604748022796763,
0.014080582438367835,
0.008045220815645047
],
[
0.0027822689971435145,
0.008045220815645047,
0.024258222068296954
]
] | true
| null | null | null | null | null | 3.155413
| 0.946471
| null |
CO_8397500561078512010318257
|
8397500561078512010318257361327070591812205977845429798889724387036878478818301674108847226290863693826306152022953468169859534598392553901826843064684130
|
8238599480267113276130447987928473979262700904854048070010710687808560336237545217732741629726709261803249552711827652777187407436418261137276643893955626
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20644482,
1.63325292,
8.96003141
],
[
0.91685299,
10.46006874,
6.3254416
],
[
1.83411578,
5.70903743,
4.12015896
],
[
2.21956195,
6.95678163,
1.02456995
],
[
10.81185844,
5.43238712,
10.2880414
],
[
9.08000603,
8.53656632,
5.00500507
],
[
7.56200342,
0.15579345,
7.82362474
],
[
5.8885877,
2.49078597,
6.09861945
],
[
9.70301227,
2.53954631,
0.24033762
],
[
9.68152725,
0.65377934,
5.22576749
],
[
1.44610708,
9.87275138,
9.7075612
],
[
5.86040454,
6.46221319,
4.66802286
],
[
4.43609959,
10.38831971,
6.00568824
],
[
6.33702176,
2.93209272,
9.97820933
],
[
5.23514745,
6.41248563,
9.5384255
],
[
11.01912658,
6.02849995,
7.14953604
],
[
7.32424135,
5.09596063,
1.29046307
],
[
3.95555373,
1.02239853,
2.94902065
],
[
8.24338393,
7.85930206,
8.07444072
],
[
10.07310441,
5.96702955,
2.25891277
],
[
2.50379931,
2.12642885,
5.84129487
],
[
4.22451557,
9.46863252,
0.24647291
],
[
0.50776522,
2.79286375,
3.3985385
],
[
9.22476144,
10.5705066,
10.90260294
],
[
2.70795262,
7.63141924,
7.04667267
],
[
3.27927073,
1.11530175,
10.96114692
],
[
3.01599292,
4.11109204,
8.47595854
],
[
3.64691851,
4.11022034,
0.67262548
],
[
7.20657512,
8.19901378,
0.23513781
],
[
7.45518264,
10.95269643,
2.25771455
],
[
3.39518087,
8.56569006,
3.73498663
],
[
8.64651157,
3.83463275,
4.98450164
],
[
0.89119111,
5.34773679,
8.77699356
],
[
7.48660639,
7.34651389,
5.19325259
],
[
5.77926218,
0.37627807,
6.70582414
],
[
10.56927814,
10.05491595,
5.41989165
],
[
3.89359366,
8.14141412,
1.75324499
],
[
0.14381902,
4.77586694,
3.19564482
],
[
10.1138883,
2.50683892,
4.2974891
],
[
3.5412436,
6.07127399,
8.10206387
],
[
9.78232966,
7.59773468,
6.69596562
],
[
7.90399386,
9.62019291,
7.07592512
],
[
1.21470531,
6.45074224,
6.03589815
],
[
8.38613854,
8.61135348,
9.97041993
],
[
9.40409577,
0.7255465,
7.08611401
],
[
1.3793579,
8.58406863,
8.14900265
],
[
3.40740829,
5.87309545,
11.05060789
],
[
2.85971161,
0.25312223,
6.57772181
],
[
9.5932228,
4.85445663,
0.52176084
],
[
1.74750668,
3.84042566,
4.92795959
],
[
2.84284327,
3.13985731,
10.28373447
],
[
5.15986111,
1.52521262,
10.41390342
],
[
8.75087599,
0.6680812,
1.0836173
],
[
5.6026185,
4.00420622,
0.76103314
],
[
8.58725473,
9.47414208,
1.13561711
],
[
10.93578628,
9.66745957,
10.45211426
],
[
2.74648147,
5.13162946,
2.13893361
],
[
2.2607162,
8.62160434,
11.17319533
],
[
6.61640906,
4.31723719,
5.4417851
],
[
9.89251861,
7.38317824,
3.64030387
],
[
8.433314,
10.54981068,
4.1237945
],
[
1.41366514,
0.8675512,
10.26497761
],
[
3.46532745,
10.64565483,
10.01088093
],
[
9.64891502,
6.39501558,
8.88433595
],
[
9.81692524,
4.67777749,
6.37066747
],
[
8.27041692,
6.86910371,
1.34820889
],
[
6.09692625,
9.73848793,
1.14119929
],
[
6.10108952,
5.94531465,
2.84906863
],
[
5.15960076,
8.53101846,
4.5758223
],
[
2.21562402,
9.07594756,
5.51559044
],
[
10.04989412,
1.04568472,
10.19132465
],
[
6.69388687,
6.05347289,
10.91472952
],
[
4.18351959,
8.92826266,
7.28093493
],
[
0.54109495,
11.11873554,
8.1448898
],
[
5.05004955,
4.29170321,
9.27286014
],
[
2.14470081,
1.62958135,
3.76408318
],
[
1.54979797,
2.71272326,
7.70934276
],
[
0.21605295,
6.48840881,
0.65356793
],
[
3.45925968,
11.18406841,
1.23464011
],
[
5.99930177,
0.88869396,
2.71560244
],
[
4.40545689,
2.07102168,
4.73666657
],
[
6.50970157,
6.87348009,
8.1743685
],
[
7.66287291,
11.25881932,
9.70162734
],
[
3.65884366,
6.63616168,
4.82797823
],
[
0.5194546,
0.90470749,
5.5416722
],
[
1.72035043,
7.44540263,
3.001884
],
[
8.64578738,
4.61571727,
3.05595791
],
[
10.76993514,
3.38936451,
10.02240784
],
[
3.39189417,
2.2994831,
1.39865949
],
[
7.851271,
3.30619824,
11.21237428
],
[
11.16450998,
2.57811041,
1.59625072
],
[
3.79144008,
10.53054433,
3.98551155
],
[
7.78800792,
1.91505964,
5.2565679
],
[
5.35227145,
8.20697404,
10.52140398
],
[
6.84340387,
2.26212696,
8.02848908
],
[
3.98820833,
3.10028523,
6.92831761
]
] |
[
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_4444"
] | 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_1054161334088853832406589
|
10541613340888538324065892654294896695555624080432244339758051500091187698395755233083161891842682023677006599052037912004711949038783584039466310813894686
| 2025-04-16T15:40:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.4536
|
[
[
-0.40476893,
1.72111648,
0.45034095
],
[
0.41587203,
0.09746626,
-0.31929566
],
[
0.58827941,
1.15582895,
0.73815044
],
[
0.31934449,
-0.93419118,
-0.04483051
],
[
0.68988329,
-0.66230309,
-0.78764346
],
[
-0.35164697,
-1.08428231,
0.11528123
],
[
-0.25134208,
0.11254987,
-1.21277359
],
[
0.60964216,
-0.13444227,
0.00487756
],
[
1.2317304,
0.04820055,
-0.45795495
],
[
-0.52519246,
-1.30188627,
-0.04925719
],
[
-0.2638048,
0.22382885,
-1.20036846
],
[
0.07787187,
1.9219307,
0.70267597
],
[
-0.92725993,
-0.04996836,
0.20769674
],
[
-2.32667009,
0.08093661,
-0.56721019
],
[
-1.17245139,
-0.14288244,
-0.20990312
],
[
-0.11338704,
-1.91572284,
-0.50217681
],
[
0.51039389,
-0.817339,
1.27595805
],
[
-0.7680467,
0.1698287,
-0.48896536
],
[
0.67237273,
-0.94450862,
1.13896368
],
[
0.73324337,
0.76234262,
0.95472322
],
[
1.02784799,
-0.76487469,
0.75296296
],
[
0.42581222,
0.1042597,
0.44125449
],
[
-0.52711349,
0.02458629,
-0.57996781
],
[
-0.33408779,
-0.40121567,
-0.96092307
],
[
-0.9464576,
-0.39802354,
-2.07998002
],
[
2.11688058,
0.78891211,
1.00005718
],
[
-0.31197224,
-0.46386947,
0.0803423
],
[
-1.58442832,
-0.35970645,
-0.49813331
],
[
0.7853017,
0.65081684,
-0.68519682
],
[
0.09016738,
0.59152962,
0.70714397
],
[
-0.42970961,
1.2356112,
0.16936855
],
[
1.43443935,
1.16086695,
1.05474836
],
[
-0.11646695,
-0.07859792,
0.18717455
],
[
-1.25960717,
-0.61614452,
-0.44467837
],
[
1.2724484,
1.20653984,
0.68396536
],
[
0.08028158,
0.14784459,
0.10887627
],
[
-0.01074482,
-0.73214592,
0.15271475
],
[
-0.20187559,
-0.97773006,
0.2832231
],
[
0.68273113,
0.23546787,
-0.3787874
],
[
0.57959536,
0.0787024,
0.6890558
],
[
-0.42728685,
0.45580273,
0.58274276
],
[
-0.43488975,
2.61534129,
-0.21379828
],
[
0.59588877,
0.38632699,
-0.62558947
],
[
-0.65815805,
-0.41677173,
-0.04625248
],
[
0.74411943,
-0.24448407,
-0.7104723
],
[
-0.38014501,
0.57902596,
1.39146478
],
[
0.33472726,
0.34839603,
0.31363851
],
[
0.1421948,
-0.91911021,
-0.2362211
],
[
-0.85520292,
0.24199349,
-0.10406357
],
[
-0.44177725,
1.41697294,
-1.01064671
],
[
0.42664825,
0.1581387,
0.01386552
],
[
-0.16044387,
0.59191797,
0.62770367
],
[
-0.8524329,
-1.60250502,
0.22182512
],
[
0.21565226,
-0.59426454,
-0.24647133
],
[
-0.2096787,
0.88956384,
-0.18942914
],
[
0.1324593,
-0.26611439,
0.30164627
],
[
0.74089507,
-0.77594777,
0.44448694
],
[
0.30520397,
0.63087166,
-0.65515468
],
[
-0.75233068,
-0.10259223,
-0.33961469
],
[
0.06634404,
-0.27009506,
-0.44833605
],
[
-0.26040979,
-0.13074157,
-0.23057393
],
[
-0.73256152,
-0.84762092,
-0.39202652
],
[
0.03775329,
0.33542758,
0.2997479
],
[
0.48663579,
-0.22323905,
-0.32542446
],
[
0.20483152,
0.79071982,
-0.44962229
],
[
-0.98317846,
-0.35131662,
-1.55239277
],
[
0.73724832,
0.57487539,
-0.12369257
],
[
-0.27940819,
0.02639146,
-0.19669601
],
[
0.94307225,
0.42168539,
0.17909514
],
[
0.42557594,
-0.22199136,
0.3870401
],
[
0.26882262,
-0.43386718,
0.77753116
],
[
0.70639813,
0.83434635,
0.10633161
],
[
-0.08945611,
-0.22649626,
0.73170997
],
[
0.1521551,
-0.25665572,
0.53777985
],
[
0.45830001,
-0.98656285,
0.45142532
],
[
-0.09854901,
-0.96937729,
-0.10008664
],
[
-1.03006661,
-0.33088298,
0.73826006
],
[
-0.59707714,
-0.01384784,
-0.34437616
],
[
0.10618452,
-0.19363622,
-0.69137266
],
[
1.53405154,
-0.42977139,
-0.12540245
],
[
-0.11254849,
-0.00512751,
0.14991996
],
[
0.32740117,
-0.06879877,
0.11301663
],
[
-0.29875131,
0.02836416,
0.04271944
],
[
-0.69812045,
-1.07625292,
-0.03196917
],
[
-0.48608285,
0.4231043,
0.3108808
],
[
0.19378084,
0.16760964,
-0.1882727
],
[
-0.26675256,
0.29226182,
-0.32040521
],
[
-0.22511329,
0.71864543,
1.01314954
],
[
0.53028355,
-0.10839963,
-0.17183049
],
[
-0.08474404,
0.45011771,
0.49885829
],
[
-0.28865597,
0.15540957,
0.25180811
],
[
-0.13822758,
0.00677343,
-0.43928138
],
[
-0.42364238,
-1.05239007,
0.19636449
],
[
-0.72433943,
0.22869009,
-0.22839986
],
[
-0.25790453,
-0.73879597,
-0.52563694
],
[
0.82456065,
0.293855,
0.06374827
]
] |
[
[
0.030168367752030554,
-0.003772059117291546,
0.0006642404502623485
],
[
-0.003772059117291546,
0.022284554802810917,
0.013452384593677378
],
[
0.0006642404502623485,
0.013452384593677378,
0.03293917594656241
]
] | true
| null | null | null | null | null | 2.659859
| 1.052122
| null |
CO_2801184196815396566944068
|
2801184196815396566944068368274360898918731219412873620682548700639917964573850135813907871506118005670230656078395857318562597036854887302913958986995335
|
712833907746760441102254255670046795166626181904910861728112948971199675709588496592602260883078216217448384012529109649769056016961536176483979315717094
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01424181,
1.42639412,
8.49607473
],
[
1.06423142,
10.31106622,
6.40290129
],
[
1.89692477,
5.57229088,
4.1569263
],
[
2.16676533,
7.03557005,
1.07883329
],
[
10.83776539,
5.35156142,
10.24473544
],
[
9.24148374,
8.74788941,
4.80233107
],
[
7.48424599,
0.15326832,
8.01649834
],
[
5.72503475,
2.49733773,
6.2111185
],
[
9.74372626,
2.52677938,
0.11768696
],
[
9.68775227,
0.82709984,
5.43445261
],
[
1.38632422,
9.92638479,
9.78290792
],
[
6.08496089,
6.3406684,
4.61054726
],
[
4.5825874,
10.24841539,
5.8170127
],
[
6.29778979,
2.82921518,
9.97729968
],
[
5.3491488,
6.44057646,
9.54045587
],
[
10.88813283,
6.0812576,
7.14337617
],
[
7.35827022,
5.0027949,
1.18814487
],
[
3.88246815,
0.95606808,
2.95755214
],
[
8.31843099,
7.89877105,
8.17408956
],
[
10.12571941,
6.04318135,
2.18431617
],
[
2.38010067,
2.09643307,
5.90088865
],
[
4.12995381,
9.52053206,
0.22640771
],
[
0.52086762,
2.82850289,
3.27980174
],
[
9.26274353,
10.67707451,
11.02944032
],
[
2.94099151,
7.63030849,
7.05817806
],
[
3.00628621,
1.21598079,
10.94435052
],
[
2.86472029,
4.21789674,
8.58948053
],
[
3.7426343,
4.2289111,
0.75359801
],
[
7.24356226,
8.15400737,
0.43730583
],
[
7.40650182,
11.02857248,
2.23219315
],
[
3.44730836,
8.33749489,
3.76123414
],
[
8.52049116,
3.85585277,
4.84854703
],
[
0.95123727,
5.46123431,
8.7501986
],
[
7.75834466,
7.42816732,
5.05980871
],
[
5.80582102,
0.24329305,
6.58404325
],
[
10.61864314,
10.23680033,
5.38182266
],
[
3.68067004,
8.32914716,
1.77391145
],
[
0.21261092,
4.94189482,
3.20256037
],
[
10.12765756,
2.39712898,
4.29186296
],
[
3.6314854,
6.10494939,
8.0970621
],
[
9.91725907,
7.71283827,
6.60131866
],
[
7.93656326,
9.53567265,
7.31288744
],
[
1.24750651,
6.24651711,
6.0862068
],
[
8.45524201,
8.69059644,
10.1297925
],
[
9.21470623,
0.95006648,
7.41008842
],
[
1.576689,
8.73792632,
7.8949267
],
[
3.37482529,
5.96316005,
11.02727286
],
[
2.826307,
0.11004178,
6.44338733
],
[
9.76750257,
4.66756923,
0.55826001
],
[
1.81258816,
3.70261368,
4.91698873
],
[
2.7441605,
3.31605189,
10.38421705
],
[
4.91280881,
1.4773226,
10.26776162
],
[
8.80253603,
0.92445965,
1.1234307
],
[
5.64296881,
4.0138275,
0.95276427
],
[
8.54390526,
9.54786143,
1.28577932
],
[
11.08251281,
10.01082292,
10.83029808
],
[
2.68593488,
5.24679004,
2.14158121
],
[
2.18747575,
8.53911989,
11.07557833
],
[
6.63876781,
4.47719108,
5.49026164
],
[
10.15516457,
7.62341786,
3.55224595
],
[
8.43528761,
10.73303717,
4.04824804
],
[
1.3560546,
0.93915442,
9.93078825
],
[
3.30310799,
10.58666367,
10.00740128
],
[
9.70468292,
6.38168228,
8.97136073
],
[
9.75367043,
4.61091003,
6.2912642
],
[
8.39500301,
6.89524314,
1.622152
],
[
6.01153135,
9.59959409,
1.3513525
],
[
6.28415479,
5.86066115,
2.79445952
],
[
5.21639025,
8.45918934,
4.68464173
],
[
2.27197132,
8.92696577,
5.38070681
],
[
9.93147437,
1.08192671,
9.99494127
],
[
6.74931988,
6.07764018,
10.97605661
],
[
4.40384299,
8.88765778,
7.20776042
],
[
0.23591411,
10.78134037,
8.16801262
],
[
5.09883754,
4.41217339,
9.40177559
],
[
1.93404933,
1.53713096,
3.82147597
],
[
1.60843123,
2.81770334,
7.69928484
],
[
0.27374609,
6.42479882,
0.63531999
],
[
3.38450515,
11.19008916,
1.22763368
],
[
5.7921628,
0.87330775,
2.52672024
],
[
4.41805399,
1.9344249,
4.80101163
],
[
6.62332484,
6.91533609,
8.14045507
],
[
7.5966041,
11.21481885,
9.88798543
],
[
3.83408089,
6.4905612,
4.74755133
],
[
0.38892774,
1.06888379,
6.16884035
],
[
1.69087297,
7.35019928,
3.12668036
],
[
8.73625487,
4.56253205,
2.97941818
],
[
10.7407058,
3.37735733,
9.67885461
],
[
3.14438505,
2.38477966,
1.47180659
],
[
7.84561313,
3.20276159,
11.13522321
],
[
11.29790095,
2.4238111,
1.44591267
],
[
3.82814647,
10.48057375,
3.9285477
],
[
7.79607966,
2.11932091,
5.37305947
],
[
5.46411485,
8.22124338,
10.58689604
],
[
6.77624705,
2.29168009,
8.12941952
],
[
3.9460079,
3.12869714,
7.0607766
]
] |
[
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_5040"
] | 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_1016675522490634128721449
|
10166755224906341287214496783360557315091170712804559546164142286215644237230991400351499198210990824318022084413581440498083611916463480593715178318344645
| 2025-04-16T17:21:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.933126
|
[
[
0.3100569,
1.05331243,
0.17051226
],
[
0.21705199,
1.28687268,
-0.95723699
],
[
-1.26331131,
0.13125315,
1.0456031
],
[
0.71448012,
-1.3325745,
1.0235103
],
[
-0.00943334,
0.06912937,
-0.0438272
],
[
0.18969782,
0.21092995,
-0.9520572
],
[
0.11084552,
0.39276254,
-0.34283766
],
[
-0.50196238,
-0.3634453,
0.28371976
],
[
0.6665211,
-0.29299169,
-1.16496893
],
[
-0.03354122,
1.24922084,
0.29066501
],
[
-0.23991873,
-1.32700173,
-0.25227964
],
[
1.2469747,
-0.05705982,
0.37111045
],
[
-0.65930945,
-0.72105216,
0.02106673
],
[
-1.51707377,
0.1887547,
-0.34412093
],
[
-0.7183525,
-0.47904383,
-0.30311959
],
[
-0.45333346,
0.19058129,
-0.07903327
],
[
-0.28587045,
-1.31423789,
0.661369
],
[
-0.00616537,
-0.05114342,
-0.00020694
],
[
-1.33151721,
-0.96005352,
0.72396071
],
[
0.85374231,
-1.17050702,
-0.02053046
],
[
-0.29539183,
0.88710484,
0.64017865
],
[
0.78102613,
-0.76713067,
-1.19894258
],
[
-0.65087226,
0.62083607,
-0.28299664
],
[
0.25678216,
-0.23437455,
0.33488217
],
[
0.00642636,
-0.3343791,
0.63850019
],
[
-0.14072906,
0.52242184,
0.20960738
],
[
0.37482433,
0.07727774,
-0.06907213
],
[
0.09011958,
-0.19083019,
-0.42975783
],
[
0.30875416,
0.60823742,
-1.10327165
],
[
0.27008607,
-0.15492056,
0.04734679
],
[
-0.24466723,
0.45129947,
0.59927922
],
[
0.56060202,
-0.24145102,
-0.20534088
],
[
-0.64256765,
-0.22438533,
0.47327395
],
[
-1.16082648,
-0.83872227,
0.09217886
],
[
0.04222958,
0.44605028,
0.12994747
],
[
0.70187852,
-0.3916817,
0.25766957
],
[
-0.39240476,
-0.2624722,
0.80358409
],
[
0.38359255,
-0.07794357,
-0.15441844
],
[
-0.05162012,
0.06101131,
-0.28299287
],
[
0.05693044,
0.33186619,
-0.22169727
],
[
0.13843569,
-0.50925225,
0.19103607
],
[
0.59480527,
-0.31316028,
-0.31090549
],
[
0.38232397,
0.04018249,
-0.0284068
],
[
-0.07720826,
-0.2016616,
-0.47737733
],
[
-0.29497122,
-0.49788693,
-0.08130747
],
[
-0.41564518,
0.2348579,
1.05084415
],
[
-0.35851009,
0.90013025,
-0.25798809
],
[
-0.0813961,
0.36097291,
-0.6022556
],
[
-0.32026307,
-0.12778009,
-0.0912422
],
[
0.4143601,
-0.76575224,
0.23414686
],
[
-0.30205829,
-0.11378879,
-0.30997037
],
[
0.9645757,
0.51729858,
-0.55906433
],
[
-0.01630048,
-0.67050695,
0.34579567
],
[
0.97836209,
-0.18391276,
-0.1831464
],
[
-0.46556001,
0.97801723,
-0.21987949
],
[
-0.62270674,
0.57257114,
0.58815127
],
[
0.16102063,
0.00694826,
-0.28467752
],
[
-0.41111134,
1.15968931,
-0.97002913
],
[
-0.45229358,
0.40482993,
-0.48106648
],
[
-0.20144575,
0.98298372,
0.8328068
],
[
-0.28872203,
-0.18847711,
-0.0925499
],
[
0.53655986,
-0.58682167,
0.54196242
],
[
-0.15449588,
0.7976103,
0.39316276
],
[
0.16102197,
-0.29711589,
-0.56600975
],
[
-0.04819865,
0.00440328,
-0.17660148
],
[
-0.07436643,
0.10474755,
0.17817309
],
[
0.95036484,
0.54866664,
0.99355595
],
[
-0.23469196,
0.35610622,
0.21002378
],
[
-0.14656869,
0.01029117,
-0.68066724
],
[
0.48098141,
-0.20674486,
-0.68063918
],
[
0.14877738,
-0.5695825,
0.23479488
],
[
0.13764921,
0.62672599,
0.22091881
],
[
0.22586482,
0.22624631,
-0.27459058
],
[
-0.37593118,
0.32104397,
-0.03909283
],
[
-0.33856268,
-0.78688029,
0.16363044
],
[
1.09337798,
-0.66998365,
0.83031615
],
[
-0.51003165,
-0.85167064,
-0.45138483
],
[
0.67827051,
0.8317936,
0.28713229
],
[
-0.36168693,
0.3867058,
0.92909609
],
[
-0.39458029,
-0.0763743,
-0.13294365
],
[
-0.19906699,
-0.43613801,
0.87452711
],
[
1.40925665,
0.67476793,
-0.37369169
],
[
0.07300532,
0.24815714,
0.55320502
],
[
-0.1339646,
0.15760047,
-0.68782156
],
[
0.55074843,
-0.14320446,
0.20431805
],
[
0.23768284,
0.04039031,
-0.37633659
],
[
-0.32459286,
0.44177894,
-0.52244731
],
[
-0.00813421,
0.11054892,
0.40294737
],
[
-0.27759235,
-0.21243285,
-0.21066814
],
[
0.13101907,
0.37520855,
0.03879285
],
[
-0.38285094,
-0.09639014,
-0.34396307
],
[
-0.07094742,
-0.10382017,
0.59833212
],
[
-0.63928847,
0.02746468,
-0.08627248
],
[
0.14770353,
-0.68388097,
-0.44934525
],
[
0.21711113,
0.04493634,
0.19633928
],
[
0.66216179,
-0.17693972,
-0.4989977
]
] |
[
[
0.05113073746457205,
-0.00027694954116759014,
-0.002585756886111217
],
[
-0.00027694954116759014,
0.03267878897387541,
0.008135573844219212
],
[
-0.002585756886111217,
0.008135573844219212,
0.02979416423899924
]
] | true
| null | null | null | null | null | 1.825872
| 0.832336
| null |
CO_4589112021530926237512430
|
4589112021530926237512430945256854712219309558549598778668412777261407064767908806165302742423586847558740178581548221346130230709471930927034448613136723
|
1307492812794393517800155574133696956635699591426606648524792169886621646237537953916890615166882380478933276024133551518221492795034937593439427439486372
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.086482,
1.31367573,
8.3302459
],
[
0.99414455,
10.19428257,
6.42918267
],
[
2.03547815,
5.56719915,
3.93526907
],
[
2.1845005,
7.18344879,
0.85661671
],
[
11.26304841,
4.97038683,
10.19053419
],
[
9.3134955,
8.45700454,
4.83422387
],
[
7.54822963,
0.48786509,
8.34254821
],
[
5.92613984,
2.68199922,
6.32819763
],
[
9.7171486,
2.38663499,
0.13423467
],
[
9.63648764,
0.65197579,
5.24765029
],
[
1.44577706,
10.02795195,
9.62889027
],
[
5.89550824,
6.52325534,
4.48397034
],
[
4.59592783,
10.79358218,
5.90885751
],
[
6.06141513,
2.68753359,
10.24725864
],
[
5.20956193,
6.51879081,
9.66741776
],
[
10.99079839,
6.0488391,
7.13380474
],
[
7.25198816,
4.88427227,
1.24157776
],
[
4.00362343,
1.11209549,
2.9840744
],
[
8.42450788,
8.02573487,
8.36847181
],
[
10.18218703,
5.90382391,
2.08751456
],
[
2.41999508,
2.07733337,
5.94770383
],
[
4.19103188,
9.74556924,
0.2188807
],
[
0.78097349,
2.62965091,
3.09513312
],
[
9.43928762,
10.31446157,
11.1125385
],
[
2.91915788,
7.55213448,
6.69143278
],
[
2.42614023,
1.2411393,
11.31936909
],
[
2.86861109,
4.21792189,
8.60050657
],
[
3.57499059,
4.17504328,
0.63273742
],
[
7.16754561,
8.08239996,
0.56231655
],
[
7.46403804,
11.02166281,
2.26041144
],
[
3.44838671,
8.56872389,
3.66057198
],
[
8.59599401,
3.95359292,
4.90682726
],
[
1.09196684,
5.32159499,
8.39771689
],
[
7.63424937,
7.55442395,
4.99577398
],
[
6.12225199,
0.47089365,
6.72559172
],
[
10.50928148,
10.10714302,
5.4025478
],
[
3.5975347,
8.56269328,
1.66653121
],
[
0.28859211,
4.74528043,
3.0639781
],
[
10.44721378,
2.0830634,
4.11370916
],
[
3.61232611,
6.25963356,
8.16639431
],
[
9.77426722,
7.80943187,
6.749309
],
[
7.76642546,
9.85827051,
8.06493795
],
[
1.21126735,
6.47834545,
5.91431847
],
[
8.40528764,
8.69741479,
10.36043757
],
[
9.30366428,
1.09635897,
7.2712152
],
[
1.84568347,
8.85179397,
7.81120404
],
[
3.66948551,
6.11363836,
11.31782759
],
[
2.86727681,
0.06210078,
6.68003876
],
[
10.01927091,
4.36446397,
0.49850433
],
[
1.88683988,
3.71617889,
4.78298439
],
[
1.96420146,
4.10731465,
10.5420786
],
[
3.88851315,
2.26591805,
10.64828431
],
[
8.8112983,
0.66874035,
1.06072504
],
[
5.48020508,
3.77880729,
0.84642839
],
[
8.62886013,
9.32089449,
1.45409748
],
[
11.24022639,
9.63207534,
10.84949034
],
[
2.98060665,
5.15768652,
2.28580561
],
[
2.42833431,
8.52078822,
10.8149496
],
[
6.75576888,
4.43620846,
5.60840733
],
[
10.15153549,
7.22184872,
3.55047288
],
[
8.44198099,
10.68312494,
4.04271729
],
[
0.97231273,
0.8213468,
9.9329079
],
[
3.20661284,
10.85680946,
10.11454881
],
[
10.08388516,
6.35599774,
9.06880133
],
[
9.89871565,
4.7128957,
6.21382399
],
[
8.42731092,
6.60979124,
1.31811782
],
[
6.08870202,
9.80543889,
1.14255975
],
[
6.24459596,
5.57257559,
2.83867445
],
[
5.38349501,
8.22066286,
3.77882848
],
[
2.07010783,
8.99045318,
5.23619181
],
[
9.34468394,
0.67971393,
9.83511382
],
[
6.57779081,
6.08375859,
11.12728164
],
[
4.44267458,
8.916126,
6.48748862
],
[
0.07241804,
10.57335383,
8.19884055
],
[
4.88787292,
4.45384325,
9.55612215
],
[
1.93634413,
1.26715773,
3.91313793
],
[
1.63681255,
2.74744188,
7.81252235
],
[
0.31643833,
6.26587512,
0.47958013
],
[
3.47372321,
0.02406805,
1.24708324
],
[
6.00628996,
0.96881179,
2.63010897
],
[
4.4711258,
1.84064556,
4.89065727
],
[
6.71886491,
6.98342375,
8.44351105
],
[
6.4094381,
0.72741293,
9.94025092
],
[
3.78430858,
6.5163212,
4.98446867
],
[
0.36984617,
0.97414279,
6.27485651
],
[
1.79540236,
7.39506033,
2.97276071
],
[
8.79991482,
4.45584654,
2.97067732
],
[
10.58208245,
3.03238757,
9.64078596
],
[
2.88809078,
2.51130469,
1.80481336
],
[
7.75588411,
3.09357655,
11.29004911
],
[
0.22220875,
2.01765711,
1.22234392
],
[
4.04159453,
10.57954271,
3.91154284
],
[
8.006482,
2.12253907,
5.29982729
],
[
5.39607161,
8.36388481,
10.62540009
],
[
6.67423294,
2.60698501,
8.19453079
],
[
3.98294734,
3.21941059,
7.05381233
]
] |
[
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_2640"
] | 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.