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_3605910199114150956821039
|
3605910199114150956821039682200137062298740556424166114193813248530169786733308320105605707792218828154527417335510230582966209341851676005724949652845115
| 2025-04-16T16:42:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.246615
|
[
[
0.03788309,
0.23826309,
-0.05457016
],
[
-0.33071463,
0.04748726,
0.0745326
],
[
-0.28483277,
0.08835009,
0.85705789
],
[
-0.91524613,
-1.26918779,
-0.55092317
],
[
0.40975072,
0.67572283,
-0.74155686
],
[
-0.5391471,
0.47168694,
0.31326966
],
[
1.09786458,
0.52012509,
1.50592226
],
[
-0.88375532,
1.31467906,
-0.62279561
],
[
-0.5177552,
-1.58512865,
-0.20385755
],
[
0.59520072,
0.85739227,
0.46095589
],
[
1.10226073,
1.20362119,
-2.37131271
],
[
-0.16706372,
-0.63470944,
0.67214989
],
[
-0.28456451,
0.33775898,
0.01919673
],
[
1.86658124,
-0.79829714,
-0.98521973
],
[
-0.05350972,
-0.57439085,
-0.27923266
],
[
0.77108387,
-1.18232307,
-0.17631262
],
[
-0.8281214,
0.10999315,
0.77071263
],
[
1.32655932,
-0.00373222,
0.94283594
],
[
-0.74941788,
0.32151938,
0.8480959
],
[
0.23970301,
-1.2327981,
0.03171974
],
[
0.95309678,
-0.82130134,
0.32898307
],
[
-0.93564806,
-0.52381603,
0.93124388
],
[
-0.55329952,
-0.29419037,
-0.21576603
],
[
-0.12898349,
1.06934409,
-0.42324829
],
[
-1.37393025,
-0.07114641,
-0.84619216
],
[
-0.70958748,
-0.37728731,
-0.20814814
],
[
-0.56911659,
-1.39301733,
-0.76984562
],
[
-1.79582757,
1.84502452,
0.27148451
],
[
-0.36999159,
-0.67629538,
0.46779681
],
[
-1.69401576,
-0.58583941,
1.23548891
],
[
-0.25759848,
-0.42803261,
-0.21212142
],
[
-0.16403196,
0.14625174,
-0.56359385
],
[
-0.02814697,
0.31130707,
-0.15557904
],
[
0.30699224,
0.32527608,
0.0573141
],
[
-1.0199698,
-0.04159209,
-0.67466195
],
[
-1.09288681,
-0.51421003,
-0.6722384
],
[
0.63823109,
0.31971436,
-0.23586861
],
[
0.26024978,
-0.7748049,
0.58570115
],
[
-0.27748882,
0.55657429,
0.13307814
],
[
0.29389931,
0.76525398,
-0.32321064
],
[
-0.51593264,
0.33787189,
-0.02294103
],
[
-0.09570033,
-0.57708491,
-0.10729826
],
[
0.26433596,
0.03370734,
0.25606358
],
[
0.62221484,
0.34498989,
-1.24577384
],
[
0.78195462,
0.24215604,
-1.08670162
],
[
-0.34289848,
-0.1938426,
0.89214008
],
[
0.3482755,
0.16480312,
0.11813872
],
[
1.22964275,
-0.18865869,
0.01694967
],
[
1.15444545,
-0.01108492,
-1.0650022
],
[
-0.38864084,
1.73663468,
-0.96312839
],
[
0.37013069,
-0.72844028,
0.64602751
],
[
0.24500903,
0.06366703,
0.05572702
],
[
0.16632132,
-0.07961622,
-0.16548179
],
[
1.54331486,
0.10104825,
0.51016343
],
[
0.69632452,
1.23337387,
0.07428244
],
[
-1.48215065,
-0.43401813,
0.49693316
],
[
0.59220806,
-0.73517719,
-0.7839294
],
[
0.54476198,
-0.37731697,
0.27243678
],
[
0.74495985,
0.56633751,
-0.41327545
],
[
0.58858436,
0.94956463,
0.85461423
],
[
-0.44301614,
0.48697499,
-0.23330453
],
[
0.14870228,
0.15339404,
-0.10952191
],
[
-0.59368769,
0.51679744,
-0.63885178
],
[
0.93134963,
-0.8745985,
0.5233923
],
[
-0.45665536,
-0.23572278,
-0.30617823
],
[
-0.06059377,
0.41876151,
-0.12906559
],
[
1.522209,
0.50295585,
0.03084639
],
[
0.22209289,
-0.44614718,
-0.45095218
],
[
-0.25197252,
0.63081755,
0.04234103
],
[
0.7798951,
-0.5123836,
-0.60650502
],
[
0.3458095,
-1.06956227,
0.20962052
],
[
-0.70259887,
-0.51140961,
-0.75600177
],
[
0.0356014,
0.2531872,
-0.00960588
],
[
0.14021921,
-0.94701005,
1.8418436
],
[
-0.34937359,
0.82276041,
0.42182077
],
[
0.46469431,
-0.161063,
-0.98389083
],
[
-0.03907546,
0.14534196,
0.37595875
],
[
-0.87685287,
0.41751792,
0.08230666
],
[
0.09849842,
-0.05673211,
-0.11992749
],
[
-0.14079369,
-0.56845522,
-0.85801883
],
[
0.32831511,
-0.24788697,
0.71490192
],
[
0.57254017,
0.06758662,
-0.34786936
],
[
0.00858818,
-0.004185,
0.22001044
],
[
-0.42376177,
0.07970698,
0.17564685
],
[
-0.24837722,
0.9129164,
-0.10393176
],
[
-0.42894124,
-0.36649512,
1.89045065
],
[
-0.54878294,
-0.25335659,
0.47703586
],
[
-0.02490434,
0.12810389,
0.63572836
],
[
-0.20704997,
-0.31812167,
0.27207264
],
[
-0.2332188,
-0.11174925,
-0.2109092
],
[
0.10744084,
0.54590809,
0.35152491
],
[
0.03443422,
1.06894317,
0.0149843
],
[
0.53293323,
-0.06917652,
0.07917203
],
[
-0.1595256,
0.0412026,
-0.43733696
],
[
-0.09056939,
-0.90875335,
0.36587359
],
[
-0.4289603,
0.27433087,
0.11750987
]
] |
[
[
0.02548459657937857,
-0.004313830104791403,
0.0042600489055894235
],
[
-0.004313830104791403,
0.012003262923907472,
0.00662406560064567
],
[
0.0042600489055894235,
0.00662406560064567,
0.022603297482843912
]
] | true
| null | null | null | null | null | 2.878681
| 1.020078
| null |
CO_1086539849540250145764511
|
10865398495402501457645110761402889205045888812498099904004891401982550146562334808143219169434429487696429002020497312201836944161982494454900708777894434
|
7737222565188294119740215084213004189289308978318684874403610684334954983678369742216400604463805439853585495298985322061342035681378468626056090891035211
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22712887,
1.50261707,
8.68139299
],
[
1.15800906,
10.30061324,
6.43227575
],
[
1.94408833,
5.6265566,
4.02580952
],
[
2.37701518,
7.11854066,
0.9597776
],
[
10.77289011,
5.35364414,
10.19837877
],
[
9.2796973,
8.52661569,
4.83260102
],
[
7.50795954,
0.21396277,
7.82231776
],
[
5.83789068,
2.37209963,
6.21590976
],
[
9.72626651,
2.62767028,
0.20226251
],
[
9.74855061,
0.48565061,
5.42763143
],
[
1.34089679,
10.00180879,
9.85881671
],
[
6.01148195,
6.5296801,
4.46178946
],
[
4.50042141,
10.29453811,
5.87916061
],
[
6.0656022,
2.94738976,
10.10753571
],
[
5.25067936,
6.45928495,
9.67495328
],
[
10.90838293,
6.04445355,
7.0777741
],
[
7.46022621,
4.98154973,
1.19414988
],
[
3.78465243,
0.97498979,
3.0165143
],
[
8.31060714,
7.89152331,
8.13300589
],
[
10.24808423,
6.12709073,
2.06866434
],
[
2.31043118,
2.10819495,
5.95106338
],
[
4.29051667,
9.68020407,
0.24357527
],
[
0.47758148,
2.76569685,
3.32406494
],
[
9.09808267,
10.57039251,
10.90786551
],
[
2.98924566,
7.59223044,
6.98773793
],
[
2.98525063,
1.23032808,
11.08999847
],
[
2.94123363,
4.21091433,
8.5896447
],
[
3.67645182,
4.14859263,
0.74756775
],
[
7.19307608,
8.1696937,
0.40191979
],
[
7.53601094,
11.09082462,
2.30481138
],
[
3.46635594,
8.4498914,
3.69578989
],
[
8.5634169,
3.73279334,
4.91754195
],
[
0.81825848,
5.37752638,
8.69443036
],
[
7.7112016,
7.27229332,
5.10928826
],
[
5.89442469,
0.21515395,
6.60160519
],
[
10.74182199,
9.97388824,
5.50987015
],
[
3.83284359,
8.28865772,
1.72917479
],
[
0.23757774,
4.91087225,
3.06112418
],
[
10.12361597,
2.15662323,
4.25057796
],
[
3.51822252,
6.13674883,
8.27642113
],
[
9.9003709,
7.67706635,
6.64086741
],
[
8.10278624,
9.70582891,
7.25873479
],
[
1.21806452,
6.38663806,
5.92615785
],
[
8.25905395,
8.61297689,
10.14100252
],
[
9.36902163,
0.89749963,
7.46859819
],
[
1.77675834,
8.85977371,
7.95436062
],
[
3.53529966,
5.9826181,
11.04812841
],
[
2.86657936,
0.08137303,
6.45067449
],
[
9.53240724,
4.74540087,
0.59124554
],
[
1.78598626,
3.68658905,
4.86750352
],
[
2.64332194,
3.42303446,
10.40239203
],
[
4.81147673,
1.57545736,
10.49338952
],
[
8.67314088,
0.80608204,
1.10332154
],
[
5.53924937,
3.9947968,
0.60238363
],
[
8.45358223,
9.49851772,
1.23515277
],
[
10.95366704,
9.92280601,
10.66085377
],
[
2.88179483,
5.26427958,
2.26601062
],
[
2.15547385,
8.66719967,
11.080771
],
[
6.55551929,
4.166177,
5.41040111
],
[
10.04633687,
7.4729749,
3.42944846
],
[
8.64395845,
10.44611368,
4.07188397
],
[
1.20500744,
0.81959933,
10.19615115
],
[
3.3834924,
10.71552723,
10.12856823
],
[
9.62948178,
6.4376787,
8.85759402
],
[
9.85359447,
4.65440769,
6.1639691
],
[
8.44504235,
6.81871791,
1.39096367
],
[
5.9856261,
9.84161109,
1.26843956
],
[
6.20276567,
6.01774266,
2.65209646
],
[
5.35968652,
8.43100719,
4.4213067
],
[
2.3734918,
8.94135747,
5.44548873
],
[
9.79802653,
1.17590227,
10.13294166
],
[
6.79795424,
6.19053372,
11.03273371
],
[
4.53726772,
8.75950424,
7.11142842
],
[
0.38334103,
10.98925587,
8.10996623
],
[
5.01272038,
4.35740554,
9.25807655
],
[
1.83266491,
1.38338035,
3.86916975
],
[
1.42575355,
2.70194954,
7.77598658
],
[
0.46245528,
6.20956759,
0.46827074
],
[
3.30980092,
11.211772,
1.3069606
],
[
5.9519123,
0.84278888,
2.94235525
],
[
4.23373647,
1.93187179,
4.82249008
],
[
6.57195292,
6.9832188,
8.29395316
],
[
7.52374614,
11.1426998,
9.69991488
],
[
3.7705928,
6.50176862,
4.76827194
],
[
0.4072278,
0.88507485,
5.95977546
],
[
1.74891766,
7.46244782,
2.8476061
],
[
8.74670275,
4.58951077,
3.04279591
],
[
10.67230001,
3.42161657,
9.81842777
],
[
3.24443451,
2.38028704,
1.55209549
],
[
7.76018911,
3.22211846,
11.26133323
],
[
11.22806197,
2.31726347,
1.48974682
],
[
3.81005283,
10.40966481,
3.9133013
],
[
7.7945206,
1.86871498,
5.46415541
],
[
5.34479156,
8.24578772,
10.618238
],
[
6.64538722,
2.38265866,
8.11176332
],
[
3.91890671,
3.07131625,
7.12299793
]
] |
[
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_4123"
] | 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_3625377265318880721152327
|
3625377265318880721152327290204110942495990796261688834924926914753101030889578950819645737618286644153962001548175778711300728518872391999383304542029667
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.482726
|
[
[
-1.15897805,
1.07391716,
-0.07090385
],
[
0.20961746,
0.00265154,
1.26780077
],
[
0.85530414,
-0.77907664,
0.35549959
],
[
-0.76368296,
-1.52263671,
-1.16003775
],
[
0.61825137,
-0.36012595,
0.95450468
],
[
-0.37525409,
0.72949265,
0.79507352
],
[
0.08503626,
-0.23022857,
-0.33534491
],
[
0.36469611,
-0.17964644,
0.26138509
],
[
-0.60909188,
0.59920112,
-0.01939244
],
[
-0.133863,
0.38518842,
-0.7983917
],
[
0.82571425,
0.29402701,
1.11087185
],
[
-0.33001243,
0.25530733,
-0.58432619
],
[
-0.49093508,
-0.55365261,
0.64693065
],
[
0.84225027,
0.03511863,
-0.78996121
],
[
-0.20113186,
1.34694958,
0.11268555
],
[
1.00543494,
-0.18264583,
0.59362855
],
[
-0.82382031,
-0.31866616,
-0.28691477
],
[
0.02236648,
-1.03405635,
0.2327613
],
[
-1.42262661,
0.36690965,
0.7162228
],
[
0.68085611,
0.15251175,
-0.97887987
],
[
-0.80536009,
0.45034173,
-0.24359944
],
[
-0.02865086,
0.55817704,
-0.11307829
],
[
0.07385918,
-0.23906385,
1.53857459
],
[
-0.22849701,
-0.00017047,
-0.07214114
],
[
0.2660502,
0.19689102,
-0.04828611
],
[
-0.95111229,
-1.79403981,
0.66770654
],
[
0.09006628,
-0.42046576,
-0.86436
],
[
0.02645035,
0.15862024,
0.26068923
],
[
-1.57361871,
1.38339052,
-0.28624026
],
[
-0.30628062,
0.61921335,
-0.16046
],
[
0.30912621,
0.55026403,
0.70207541
],
[
-0.45027747,
-1.44330849,
-0.1814905
],
[
-0.02473746,
0.12978559,
-0.33123211
],
[
-0.40366429,
-0.33310768,
-0.21527199
],
[
-0.27643095,
0.13814888,
-0.56120642
],
[
-0.87115535,
0.30990217,
-0.52179337
],
[
0.08976841,
-0.19945933,
0.80228985
],
[
0.29093278,
-0.27585979,
0.45185985
],
[
0.57555811,
-0.6885333,
-0.32694195
],
[
0.2273901,
0.61668585,
-0.14907508
],
[
-0.0241289,
-0.08903185,
-0.28800722
],
[
-0.15188893,
1.13463031,
0.2036164
],
[
0.31854489,
0.08607339,
-0.30790394
],
[
0.16797287,
0.34951896,
-0.25499923
],
[
0.2030554,
-0.20502199,
0.24168139
],
[
0.25028223,
0.34784815,
0.22820285
],
[
-0.00866076,
-0.02012069,
-0.47427962
],
[
-0.11420248,
-0.3734809,
-0.17605159
],
[
-0.0290561,
1.04081667,
0.26707134
],
[
-0.78753114,
0.23973498,
-0.36955511
],
[
-0.68279679,
-0.82256613,
0.78816282
],
[
0.02275503,
-0.38108418,
0.15522686
],
[
-0.39064319,
-0.40396648,
-0.60557509
],
[
-0.20942973,
-0.4921793,
0.05048332
],
[
0.20207197,
0.52499058,
0.24847185
],
[
0.28195253,
-0.12445213,
-0.83768987
],
[
-0.49394844,
-0.2124114,
0.7382512
],
[
-0.00310528,
0.51435722,
-0.19499193
],
[
0.00617846,
-0.16621577,
0.11014789
],
[
-0.00615649,
-0.49231189,
-0.62561661
],
[
0.2061844,
-0.31540633,
0.20428482
],
[
0.40711555,
0.58719792,
0.42840484
],
[
-0.5020833,
0.35696297,
0.03453081
],
[
-0.26655038,
-0.13488333,
0.2260686
],
[
0.28735984,
0.30445663,
0.40980141
],
[
1.07836557,
-1.30585823,
0.50098791
],
[
1.48564266,
-0.2149035,
-0.20639015
],
[
0.19397656,
-0.15596961,
0.65438206
],
[
-0.41319705,
0.505462,
-0.03627653
],
[
-0.56893733,
-0.49209868,
0.04991107
],
[
0.19949084,
-0.70391282,
-0.9571825
],
[
0.48824017,
-0.50394955,
-0.16924192
],
[
0.38853816,
0.78804963,
-0.29846828
],
[
-0.25613479,
-0.94237922,
-1.19675556
],
[
0.27646136,
0.37716667,
-0.24445455
],
[
-0.55901253,
0.74601833,
-0.15327368
],
[
0.00428044,
0.17660154,
0.42973974
],
[
0.14358517,
0.05282502,
0.04023826
],
[
0.56730951,
-0.17559274,
-0.95997097
],
[
-0.55617117,
0.04819585,
-0.2013096
],
[
0.74828698,
-0.16626366,
0.32868932
],
[
-0.14503943,
-0.08543015,
-0.14466817
],
[
0.92699492,
-0.30036431,
0.86122097
],
[
-0.09156084,
0.6772575,
-0.18326493
],
[
0.5076589,
-0.21338767,
-0.26445117
],
[
0.14687999,
0.4627206,
0.92518459
],
[
0.49797046,
0.31750302,
-0.25316601
],
[
-0.38626759,
-0.05190185,
0.56342411
],
[
-0.23329405,
1.65191358,
-1.58775093
],
[
-0.22223161,
-0.29440072,
-0.0932443
],
[
0.58305299,
-0.12419395,
0.07444247
],
[
0.47257158,
-1.05509867,
-0.04183419
],
[
0.17065279,
0.50406047,
0.28207297
],
[
0.80927263,
-0.77519579,
-0.30352518
],
[
-0.59196076,
-0.06894621,
-0.02031782
],
[
0.56966733,
0.20900876,
0.03871457
]
] |
[
[
0.01603742705792952,
-0.007727896893051456,
0.0002978145379263794
],
[
-0.007727896893051456,
0.01673908840125799,
0.008967860055794419
],
[
0.0002978145379263794,
0.008967860055794419,
0.020483870731812893
]
] | true
| null | null | null | null | null | 2.303084
| 0.87406
| null |
CO_9626272479754585309248876
|
962627247975458530924887610573178785574893630690003368531654678545561110686546876450697113003805142119793717871374704018061593251155711413216258572222672
|
7646750951888488735244619096106486022661509760026197760079027710218172514125145047933019570219210914028269335875123263826301940035913669831464107580635735
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.38563662,
1.61007435,
9.14395749
],
[
1.17219355,
10.43618469,
6.35743229
],
[
1.76604738,
5.71464578,
4.06780352
],
[
2.21704917,
7.10326638,
1.03796476
],
[
10.79595288,
5.36768859,
10.27054891
],
[
9.24485995,
8.58507458,
4.91270072
],
[
7.47758173,
0.11571188,
7.75340441
],
[
5.78972389,
2.69211821,
6.17369812
],
[
9.67217006,
2.49208161,
0.30726366
],
[
9.85707989,
0.59928783,
5.33383747
],
[
1.35803047,
9.8937686,
9.67849365
],
[
5.98984024,
6.46401538,
4.58158326
],
[
4.52954901,
10.16361959,
5.91084902
],
[
6.22522968,
2.91386506,
9.99897153
],
[
5.19460522,
6.393009,
9.49421804
],
[
10.79166136,
5.86278216,
7.07767485
],
[
7.31958728,
5.07736329,
1.23611567
],
[
4.05432226,
1.04527946,
3.02745763
],
[
8.3868949,
7.76749429,
8.1212346
],
[
10.02115264,
6.11393995,
2.24400104
],
[
2.52707191,
2.09241697,
5.87463819
],
[
4.16703464,
9.54986846,
0.20314395
],
[
0.52049272,
2.79032162,
3.33948298
],
[
9.15101252,
10.62160186,
10.83012621
],
[
2.70124473,
7.47421254,
6.88883616
],
[
3.25844826,
1.2554747,
11.14501647
],
[
2.80640517,
4.17587543,
8.62538082
],
[
3.72202245,
4.2598572,
0.74565634
],
[
7.19048161,
8.14488742,
0.23733336
],
[
7.52170772,
10.90210047,
2.31582665
],
[
3.44342493,
8.48706298,
3.65842107
],
[
8.45815483,
3.89075368,
4.81749998
],
[
0.87326764,
5.31574905,
8.72350142
],
[
7.71489266,
7.32365165,
5.00769686
],
[
5.8084607,
0.15894341,
6.65262136
],
[
10.74505204,
9.97700851,
5.57066747
],
[
3.75454823,
8.24559195,
1.69926591
],
[
0.06685104,
4.89143708,
3.13915137
],
[
10.03855947,
2.49230492,
4.32388582
],
[
3.47594686,
6.05203064,
8.15663628
],
[
9.88045332,
7.56842309,
6.65972182
],
[
8.01372838,
9.44926431,
7.13157293
],
[
1.06370256,
6.33470509,
5.95691192
],
[
8.36338688,
8.55005143,
9.98701659
],
[
9.17277715,
0.88955829,
7.08194643
],
[
1.40556043,
8.74695461,
7.86468892
],
[
3.48116673,
6.03308083,
11.10834453
],
[
2.99400792,
0.15413877,
6.48226355
],
[
9.57573518,
4.68562944,
0.56745337
],
[
1.9199829,
3.79151316,
4.79143963
],
[
2.81662397,
3.30325369,
10.42807058
],
[
5.06990289,
1.51806492,
10.50451548
],
[
8.77867033,
0.79116567,
1.25777471
],
[
5.63851188,
4.04736275,
0.81734351
],
[
8.47971882,
9.53525289,
1.05342688
],
[
10.94506938,
9.84035033,
10.63965334
],
[
2.75025104,
5.27364799,
2.1516209
],
[
2.20002063,
8.54199872,
10.98942049
],
[
6.46742648,
4.5632627,
5.43874323
],
[
10.2014544,
7.57400391,
3.60386769
],
[
8.59049679,
10.53391441,
4.06384158
],
[
1.36578533,
0.70210486,
10.51150694
],
[
3.38481512,
10.67095417,
10.03778249
],
[
9.72064218,
6.22884834,
8.84306138
],
[
9.65433587,
4.59662732,
6.16679299
],
[
8.2663947,
6.98847639,
1.43153264
],
[
5.94589087,
9.71370227,
1.2395756
],
[
6.06234676,
6.02151381,
2.7020174
],
[
5.2504871,
8.42618103,
4.58920861
],
[
2.4379932,
9.07023916,
5.40021154
],
[
9.9624744,
1.12407354,
10.24354176
],
[
6.58197583,
6.21709518,
11.01857539
],
[
4.26291731,
8.59713568,
7.20054066
],
[
0.65798374,
11.21035343,
8.23170192
],
[
4.93238695,
4.33318217,
9.47002798
],
[
2.03194333,
1.4042581,
3.80101366
],
[
1.54074011,
2.6646181,
7.79968291
],
[
0.17519282,
6.44233039,
0.59530492
],
[
3.42292615,
11.21243104,
1.36644425
],
[
6.08090536,
0.78006101,
2.82887631
],
[
4.34821105,
2.10340289,
4.83335534
],
[
6.70759042,
6.74941142,
8.23912527
],
[
7.51177363,
11.16900929,
9.63340181
],
[
3.57133726,
6.49560239,
4.86279054
],
[
0.43579323,
1.01502865,
5.82725121
],
[
1.67023903,
7.47275488,
2.97286018
],
[
8.49790241,
4.74804224,
3.01736096
],
[
10.95701084,
3.39204247,
10.03125101
],
[
3.45218245,
2.34917451,
1.6346997
],
[
7.7980391,
3.24926973,
11.18609935
],
[
11.16894811,
2.46514209,
1.58447399
],
[
3.8405402,
10.56359263,
3.98176351
],
[
7.48950936,
2.16029061,
5.19612667
],
[
5.21524574,
8.28768032,
10.39956146
],
[
6.75056839,
2.32594621,
8.07075295
],
[
3.86673673,
3.21703637,
7.09617556
]
] |
[
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_4703"
] | 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_3623726069459732041265723
|
362372606945973204126572325798049435544600180665526783872513874930165258773911375069276444122884132031745263456793570274158848123465779767171908444282924
| 2025-04-16T17:09:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.767179
|
[
[
-0.63391578,
-0.92514162,
1.57700652
],
[
-0.52889925,
-0.22851747,
0.93150368
],
[
-0.00072821,
-0.45149579,
0.67463874
],
[
-0.18833532,
0.93104487,
-0.47784706
],
[
-0.00442341,
-2.28895546,
0.60611235
],
[
0.40054676,
-0.50549611,
0.18087277
],
[
-0.35775025,
1.83875606,
0.02208672
],
[
0.87522771,
-0.20769208,
0.97397001
],
[
0.04098954,
-0.53558396,
-0.62422332
],
[
-0.75399424,
-0.42571991,
-0.33129684
],
[
-0.29792055,
0.97067381,
1.32321188
],
[
-0.63638297,
0.89139729,
-0.79062966
],
[
0.67838067,
0.74010697,
-0.21193988
],
[
0.45121815,
0.44102659,
0.25143785
],
[
0.34128372,
0.97724722,
-0.2559279
],
[
0.22342422,
-1.03307213,
-0.50976808
],
[
-0.80568941,
-0.39217337,
-0.04318046
],
[
0.52734766,
-0.60854629,
0.42612737
],
[
-0.19281914,
0.78707664,
-1.3358345
],
[
0.29457278,
0.99391992,
0.99584312
],
[
0.96643047,
1.26902927,
-0.56859234
],
[
0.8489841,
0.85358953,
0.92603249
],
[
-0.97585101,
0.75343774,
-0.73186759
],
[
0.29803487,
-0.29791643,
1.38490732
],
[
-0.8461214,
-0.52098705,
-0.16735569
],
[
0.40349395,
-0.41089062,
-1.121809
],
[
0.51449244,
-0.03792227,
0.20160189
],
[
-0.55159458,
0.30691245,
0.0630918
],
[
-0.7516555,
0.77339324,
-0.50634786
],
[
1.05185164,
-1.52481254,
-0.74954558
],
[
0.7589161,
0.27916268,
0.73624554
],
[
0.99376277,
0.01459071,
0.3470012
],
[
-0.62338185,
1.05058721,
0.26151865
],
[
-0.1483323,
-0.31771064,
-0.05271836
],
[
-0.68255939,
-0.96191969,
-0.59527034
],
[
0.09538995,
0.35972887,
0.08497852
],
[
-0.46474077,
-0.65740015,
0.19166168
],
[
-0.06916399,
-0.40033144,
-0.58693018
],
[
0.75015758,
0.00767233,
0.1950077
],
[
-0.71306163,
0.11560892,
0.3436159
],
[
0.44801065,
0.35176272,
-0.25668712
],
[
0.19255866,
-1.37032813,
0.08501577
],
[
-0.17663553,
-0.70794334,
0.01576196
],
[
-0.2007993,
0.84231428,
1.45815898
],
[
0.27300318,
-0.21835809,
-0.22117345
],
[
0.3631667,
-0.97359284,
-0.97517535
],
[
0.64947449,
-0.51655347,
-0.92682005
],
[
0.77244176,
-0.44752164,
0.21107087
],
[
1.01857554,
0.51993904,
0.48225872
],
[
-0.2495449,
-0.17272128,
-0.48967173
],
[
0.68022892,
0.45675536,
0.39211244
],
[
-1.11231289,
0.18920625,
0.36579463
],
[
-0.14836548,
-0.07378958,
-0.47964395
],
[
0.11840049,
0.2879083,
0.3891102
],
[
0.17256136,
0.21402184,
0.27016589
],
[
-0.09257944,
-0.01353144,
0.13342097
],
[
-0.49918841,
-0.4386001,
0.71837809
],
[
-0.73496134,
0.18078519,
-0.9215419
],
[
0.35367611,
0.14288661,
0.16327028
],
[
0.0120939,
-0.27812886,
-0.58625678
],
[
-0.43675313,
0.56750319,
-0.24121424
],
[
-0.58742861,
0.32227064,
-0.85876876
],
[
0.69807996,
0.17570657,
0.38231746
],
[
-0.05646314,
0.60453216,
-1.14368188
],
[
-0.00560741,
0.51889431,
-0.07275037
],
[
1.10481666,
-0.16103631,
0.59605408
],
[
-0.31098131,
-0.39315608,
-0.22239665
],
[
0.19596584,
-0.81648923,
-0.27821192
],
[
-0.44256157,
0.06369592,
0.55535233
],
[
0.82102856,
0.18272558,
0.06934782
],
[
0.15809728,
-0.19203854,
0.3322873
],
[
-0.78670291,
0.40891125,
-1.13457752
],
[
1.3001953,
1.03201387,
0.17853906
],
[
0.23062094,
0.47328302,
-0.86429076
],
[
-0.04946216,
-0.45963046,
0.20305088
],
[
-0.68426315,
-0.46489856,
-0.14852281
],
[
0.2084695,
-0.11916223,
-0.52070114
],
[
-0.18497245,
-0.68520635,
0.47353449
],
[
0.66916889,
-0.02764063,
0.3148669
],
[
-1.17203365,
0.48024765,
0.2049317
],
[
-0.63177819,
-0.26448878,
-0.64828732
],
[
-1.5060599,
-1.09490119,
0.65676335
],
[
-0.11285634,
-0.19963465,
-0.77518295
],
[
-0.65054472,
0.19276764,
0.23226173
],
[
0.07102829,
0.04193017,
0.00543503
],
[
0.72078925,
-0.52631835,
-0.93261635
],
[
0.17991913,
0.15044083,
-0.07206871
],
[
0.48399828,
0.71291376,
0.25199377
],
[
0.42131035,
-0.66326456,
-0.37134478
],
[
-0.73401273,
-0.02239341,
-0.11030188
],
[
0.76558254,
0.48622019,
0.7597121
],
[
-0.26779964,
1.43266584,
0.12519734
],
[
-1.09324407,
-0.6931754,
0.02269896
],
[
-0.4563574,
-0.23404643,
0.20612949
],
[
0.2697886,
0.10970086,
0.29012658
],
[
-0.32485077,
-0.44279742,
-0.32012993
]
] |
[
[
0.022301476957115266,
-0.008048490761000626,
-0.0013935924735221305
],
[
-0.008048490761000626,
0.024849327666584313,
0.00823817869930561
],
[
-0.0013935924735221305,
0.00823817869930561,
0.026394411521798687
]
] | true
| null | null | null | null | null | 2.367849
| 0.992604
| null |
CO_8584561008622843723880209
|
8584561008622843723880209717038397524991572795606606362182274006910749188870778435326395315348194249634531715953352748932852121739583741674907231836439727
|
9300129862476228067790281287236341882444837939359817174581526042348034310694604164661825761387964902163474808324898845123616565990530474405378670507197667
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.19736803,
1.65265761,
8.88529999
],
[
1.02468732,
10.39510566,
6.3171333
],
[
1.94439309,
5.65922366,
4.11084653
],
[
2.26945673,
6.98856771,
1.14503876
],
[
11.01318343,
5.45134282,
10.24428078
],
[
9.0832584,
8.68245196,
4.86849009
],
[
7.51066311,
0.03600475,
7.84286005
],
[
5.78588793,
2.53597365,
6.12868287
],
[
9.70013875,
2.57720699,
0.24577728
],
[
9.71151034,
0.75256725,
5.40412544
],
[
1.36400489,
9.83454507,
9.67114643
],
[
5.98182832,
6.41093383,
4.66087097
],
[
4.47776752,
10.1713085,
5.91929532
],
[
6.22497862,
2.73277487,
9.95576481
],
[
5.35386393,
6.39818366,
9.53513121
],
[
10.8883601,
5.97536934,
7.06961977
],
[
7.37593594,
5.015415,
1.20621959
],
[
3.90158394,
0.99515719,
2.94487914
],
[
8.45421124,
7.78970304,
8.26721632
],
[
10.09776454,
6.04405305,
2.15173227
],
[
2.432462,
2.03872498,
5.94141536
],
[
4.12363691,
9.49169711,
0.09816931
],
[
0.51253439,
2.7771099,
3.45013497
],
[
9.15417947,
10.67329701,
10.73835809
],
[
2.69965372,
7.54019732,
7.04025799
],
[
3.06017023,
1.23837059,
11.15990577
],
[
2.92205791,
4.17557542,
8.54851186
],
[
3.80313422,
4.21659905,
0.64249624
],
[
7.28793569,
8.23253827,
0.39273549
],
[
7.42573555,
11.15077868,
2.27842486
],
[
3.39411113,
8.44481361,
3.70704116
],
[
8.49375818,
3.89815765,
4.81241822
],
[
1.05628918,
5.25008785,
8.60430593
],
[
7.58823994,
7.4338304,
5.14072086
],
[
5.8748036,
0.23502735,
6.59857974
],
[
10.54611,
10.09329321,
5.50247422
],
[
3.83879262,
8.29207052,
1.78125651
],
[
0.1803447,
4.8998282,
3.25976271
],
[
9.99180695,
2.42068573,
4.2003331
],
[
3.79425117,
6.09571829,
8.04940366
],
[
9.78629614,
7.54234314,
6.6753677
],
[
8.08752318,
9.6132164,
7.27721487
],
[
1.1950448,
6.46428298,
5.96443701
],
[
8.37622031,
8.6110682,
10.00358775
],
[
9.25593164,
0.91514925,
7.31056975
],
[
1.36324286,
8.63378792,
8.0864573
],
[
3.44155839,
6.06956924,
11.11834082
],
[
2.79716037,
0.08181624,
6.35425786
],
[
9.56637992,
4.80848403,
0.42505077
],
[
1.81327971,
3.81274122,
5.01945285
],
[
2.71770351,
3.26520588,
10.36186158
],
[
5.01046036,
1.40282831,
10.5562308
],
[
8.71200963,
0.9148369,
1.18197163
],
[
5.68038227,
3.89675834,
0.86542782
],
[
8.57409942,
9.65821964,
1.0544692
],
[
10.90025545,
9.76822652,
10.41964558
],
[
2.88987088,
5.27635156,
2.15573352
],
[
2.31667025,
8.57200142,
11.15916255
],
[
6.47197462,
4.39804691,
5.28346221
],
[
9.98177724,
7.50962906,
3.59512966
],
[
8.47170554,
10.56036212,
4.06411643
],
[
1.25280455,
0.88327141,
10.40157495
],
[
3.2250578,
10.66073968,
9.99783483
],
[
9.81511523,
6.24644721,
8.9815827
],
[
9.79328772,
4.59498725,
6.17996608
],
[
8.34454221,
6.89870057,
1.42244079
],
[
6.11170089,
9.82430508,
1.23152527
],
[
6.19713783,
6.15097807,
2.79748836
],
[
5.19568493,
8.52426775,
4.74815757
],
[
2.15245668,
8.91020529,
5.43882605
],
[
9.90126231,
1.15854699,
10.09772771
],
[
6.77762551,
6.15823929,
11.03371723
],
[
4.06408494,
8.83841524,
7.3075485
],
[
0.53402893,
11.04949884,
8.1871045
],
[
5.03146659,
4.35692846,
9.5465574
],
[
2.12274346,
1.58913825,
3.83362884
],
[
1.59542241,
2.67765683,
7.83357492
],
[
0.30589278,
6.5560502,
0.54380713
],
[
3.32511281,
11.18429251,
1.27603364
],
[
5.95569626,
0.95531206,
2.74470942
],
[
4.38964979,
1.85877953,
4.93061195
],
[
6.79388591,
6.88979102,
8.16251847
],
[
7.48768417,
11.2903021,
9.79148134
],
[
3.78696831,
6.44418232,
4.68677089
],
[
0.41036586,
1.06015278,
5.75998812
],
[
1.61485826,
7.46458311,
3.1648026
],
[
8.63956689,
4.63871162,
2.92144668
],
[
10.84584925,
3.41188131,
9.93034345
],
[
3.22364342,
2.47691508,
1.56856956
],
[
7.83654371,
3.22455047,
11.09242753
],
[
11.13895969,
2.42658231,
1.63019303
],
[
3.81133749,
10.40412568,
3.90062534
],
[
7.85887086,
2.1533201,
5.42250583
],
[
5.43139522,
8.286488,
10.42660272
],
[
6.56133951,
2.24292484,
8.04081076
],
[
4.01199143,
3.24781479,
7.08853208
]
] |
[
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_5711"
] | 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_3641142460175044909235489
|
3641142460175044909235489205647377548082909079387882396162513065135002261471172262961141867628276097456541027457322445561052514843284360574859503770633377
| 2025-04-16T18:16:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.728466
|
[
[
-0.11331725,
-0.87691157,
1.01195881
],
[
-0.80938475,
0.63534527,
-0.01735763
],
[
-1.38238865,
-1.93501601,
-1.20660927
],
[
0.5274532,
-0.45532683,
-0.6806124
],
[
1.1336772,
1.0251538,
0.18297366
],
[
1.1477882,
0.93399274,
-1.44704491
],
[
1.23143297,
-0.24639758,
0.96659964
],
[
-0.52674469,
0.76680029,
-0.5620328
],
[
0.25978763,
-0.55604028,
-0.34567473
],
[
-0.23552184,
-0.47273677,
-0.27270443
],
[
0.86229486,
0.23580136,
-0.33950889
],
[
-0.902986,
-0.82602881,
-0.89046923
],
[
-0.84051992,
-0.41928776,
-0.763419
],
[
-0.13338259,
0.4768692,
0.29759491
],
[
-0.84921799,
1.05565409,
0.06653267
],
[
1.42145853,
-0.34955531,
1.03752711
],
[
0.57161346,
0.31460393,
0.45235957
],
[
-0.52890438,
-0.46839853,
-2.05791199
],
[
1.42431755,
0.92425395,
0.72956213
],
[
-0.61428951,
-0.62035292,
1.19887525
],
[
-0.46778264,
-0.04054246,
0.40668892
],
[
0.62299316,
-0.92847951,
0.16648788
],
[
0.33359999,
-0.0216785,
-0.4261284
],
[
0.48594958,
-0.63039543,
-1.24242909
],
[
0.84123871,
0.17642423,
-0.12016441
],
[
0.51831309,
0.93902219,
-0.33944318
],
[
-0.52732453,
0.05450008,
-0.05247239
],
[
-1.8741259,
0.56679557,
0.19923118
],
[
-1.07244252,
-1.1304545,
0.39441684
],
[
0.49707886,
-0.0911166,
-0.06450495
],
[
1.21462828,
0.55827502,
0.20830599
],
[
-0.54127547,
-0.0824749,
-1.17770341
],
[
0.64212468,
-0.27459952,
-0.77799872
],
[
-1.15101972,
-0.47480238,
0.19100005
],
[
-0.16281025,
-0.28609644,
0.97153546
],
[
0.81442605,
-0.04387306,
1.25017331
],
[
-0.30319653,
-0.46048424,
1.83996015
],
[
0.06413701,
0.26442648,
-0.20477939
],
[
-0.72883933,
-0.39600415,
0.54436474
],
[
0.11651833,
0.55380686,
-0.12457802
],
[
0.05984242,
0.13469909,
-0.12246037
],
[
-0.23372587,
0.67871224,
-0.13966168
],
[
-0.37319489,
-0.07575085,
-0.56319409
],
[
-0.12086372,
-0.10499835,
-1.29547361
],
[
0.42249104,
0.01986117,
-0.04898675
],
[
-0.62916465,
-0.41914495,
-0.49827322
],
[
0.95786704,
-0.30963816,
-0.75231043
],
[
1.11421948,
0.67387433,
-0.18091012
],
[
-0.49598868,
-0.44059588,
-0.94691822
],
[
0.36061571,
-0.44996583,
0.4275916
],
[
0.08112421,
-0.25450406,
-0.18048864
],
[
-0.02618579,
-0.06514282,
0.58973478
],
[
0.29530176,
1.15821687,
0.42672465
],
[
0.5166318,
0.43368438,
-0.47423131
],
[
0.53653644,
0.54673647,
2.00021691
],
[
-0.50356647,
-0.29443386,
0.69839071
],
[
-0.3760391,
-0.07001822,
0.34764212
],
[
0.06146057,
-0.33318454,
0.22623112
],
[
-0.11447506,
0.14836688,
0.81017925
],
[
0.20476678,
0.57582937,
0.70237086
],
[
-0.11902963,
-0.21578901,
0.0750738
],
[
-0.19112542,
0.4687578,
-0.46042612
],
[
0.38375881,
0.8998953,
-1.32255308
],
[
-1.19390112,
-0.16910786,
-0.07474465
],
[
0.07116356,
0.11755107,
0.49641375
],
[
-0.71567532,
0.03366606,
-0.88972525
],
[
-0.64309467,
-0.20090498,
0.05646751
],
[
0.01630111,
0.21549338,
0.55222942
],
[
-0.70655456,
-0.52573797,
0.08287748
],
[
0.93059299,
-0.46764071,
-0.0645114
],
[
-0.50956379,
-0.34302221,
0.22858252
],
[
0.29175865,
-0.67241777,
-0.01652722
],
[
-0.00132986,
0.73553932,
-0.69369945
],
[
-0.54711322,
-0.12967267,
0.67419147
],
[
0.20067509,
-1.40330569,
0.77328585
],
[
0.39079395,
-0.01428251,
0.4670994
],
[
0.17531449,
0.23243462,
-0.07533965
],
[
0.41200113,
1.00885537,
-0.33769426
],
[
-0.20263796,
0.69079822,
0.82941567
],
[
-0.13895365,
0.19555327,
0.10772231
],
[
0.56859843,
1.10754631,
1.69537172
],
[
-0.69501893,
-0.5565502,
-0.09892184
],
[
0.58378894,
-0.41298357,
-1.07339941
],
[
1.32253238,
1.42994781,
0.19105851
],
[
-0.97630308,
0.48085808,
-0.2963833
],
[
-0.19861059,
0.31496936,
0.3033354
],
[
-0.67901293,
0.28615609,
-0.32439254
],
[
0.32150553,
-0.01146071,
-0.59532882
],
[
0.51986836,
0.05928454,
-0.3408595
],
[
-1.2662644,
0.31802146,
-0.09377029
],
[
0.18899351,
-0.14527379,
0.52948687
],
[
-0.08420033,
-0.48298592,
0.62821439
],
[
0.25760717,
-0.10743677,
0.38297864
],
[
0.05823581,
-0.05154647,
-0.59355413
],
[
-0.90409819,
-1.1781814,
-0.60229466
],
[
0.56064755,
-0.50030357,
-0.26626931
]
] |
[
[
0.0379735926302689,
-0.005902500846178868,
0.000025695700127894415
],
[
-0.005902500846178868,
0.025826567466287677,
0.006380570523426776
],
[
0.000025695700127894415,
0.006380570523426776,
0.031564601619731736
]
] | true
| null | null | null | null | null | 2.666682
| 1.036428
| null |
CO_1249162117466983315266443
|
12491621174669833152664435390757610148795214315120465949362364535004306707644755116944090905611613050477309526751275622421983653012323140428868027573476716
|
8279766125969694116477895826433844081855322264153223702452039618546825185175077856794272083458312453255242658628672066029409219319293184238011770137582669
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24220113,
1.4601742,
8.34939692
],
[
1.04369944,
10.26315446,
6.36840439
],
[
2.00563328,
5.72488962,
4.23298339
],
[
2.28635826,
7.06277683,
0.99976593
],
[
11.21006226,
4.95297105,
10.18916569
],
[
9.26177689,
8.51489368,
4.79787776
],
[
7.42623847,
0.53606587,
8.10622068
],
[
5.92553484,
2.68309807,
6.2572956
],
[
9.66682013,
2.40547467,
0.0835261
],
[
9.69667338,
0.73730397,
5.26486555
],
[
1.30153012,
9.96074789,
9.75614209
],
[
6.07207567,
6.50358995,
4.49732256
],
[
4.55473823,
10.58566225,
6.04404387
],
[
6.07510712,
2.75640911,
10.11430092
],
[
5.26215529,
6.41992054,
9.68885928
],
[
10.78350012,
6.03073459,
7.08699341
],
[
7.30964719,
4.87875308,
1.27089694
],
[
3.92316877,
1.01084091,
3.12188105
],
[
8.29516825,
8.0013121,
8.29038186
],
[
10.33862909,
5.96709956,
1.97150177
],
[
2.43787334,
2.12180265,
5.8799428
],
[
4.19798029,
9.66714642,
0.17196038
],
[
0.71600022,
2.76955637,
3.05435512
],
[
9.36312845,
10.49563311,
11.13056733
],
[
2.79607477,
7.52686947,
6.9498927
],
[
2.56625505,
1.19515934,
11.28901948
],
[
2.85904804,
4.1375462,
8.66619406
],
[
3.70401583,
4.16722566,
0.68230602
],
[
7.311816,
8.16606734,
0.3993115
],
[
7.36165787,
10.98427574,
2.31691746
],
[
3.40429527,
8.50886874,
3.69799915
],
[
8.70660419,
3.78529097,
4.73177278
],
[
0.86587149,
5.11272214,
8.40523643
],
[
7.73686394,
7.36020021,
5.03402934
],
[
6.0595112,
0.54654503,
6.59431609
],
[
10.59970399,
10.17978833,
5.15143725
],
[
3.65435025,
8.51979008,
1.66401174
],
[
0.29158503,
4.79015237,
3.12912064
],
[
10.39800138,
2.33560941,
4.18076991
],
[
3.44891829,
6.13495423,
8.25353883
],
[
9.72771171,
7.78051364,
6.72776903
],
[
7.76599618,
9.85401672,
7.8716353
],
[
1.20817937,
6.44468558,
6.08094841
],
[
8.48407435,
8.76295613,
10.23460807
],
[
9.27657555,
1.04207932,
7.23360109
],
[
1.82548742,
8.88731971,
7.99990474
],
[
3.69376417,
6.1223211,
11.2665412
],
[
2.80629255,
11.28712688,
6.6211055
],
[
10.0385452,
4.45688478,
0.56435429
],
[
1.9079474,
3.75194221,
4.78259907
],
[
1.99571755,
4.14987717,
10.56229188
],
[
3.93511771,
2.32714012,
10.34424787
],
[
8.62127613,
0.61360906,
1.04717455
],
[
5.58413264,
3.60740704,
0.84630807
],
[
8.5786147,
9.39966875,
1.26632614
],
[
11.17106016,
9.88087149,
11.02434179
],
[
3.01090606,
5.24874609,
2.22398104
],
[
2.29721877,
8.52763897,
10.883439
],
[
6.67937111,
4.32171757,
5.18208743
],
[
10.10648602,
7.35927481,
3.49144727
],
[
8.37699797,
10.56780178,
4.08141926
],
[
1.02376068,
0.79846428,
10.08261523
],
[
3.09229858,
10.7831966,
10.28136082
],
[
10.14812473,
6.38333153,
9.00839567
],
[
9.80651701,
4.7078604,
6.05762608
],
[
8.51244944,
6.66830271,
1.39472825
],
[
6.17487878,
9.82336303,
1.13677578
],
[
6.20548103,
5.74423064,
2.70310187
],
[
5.37870114,
8.28291693,
3.99928024
],
[
2.05689894,
8.90777362,
5.27148654
],
[
9.5707486,
0.82139824,
9.88239067
],
[
6.63965798,
6.165376,
11.13347438
],
[
4.4263061,
8.78309123,
6.86058978
],
[
0.19400316,
10.74014148,
8.13204639
],
[
4.95738028,
4.47605314,
9.37421272
],
[
1.90171615,
1.30965114,
3.89922648
],
[
1.63223201,
2.56633583,
7.85077703
],
[
0.43349038,
6.24587382,
0.54085861
],
[
3.54866015,
11.29050264,
1.2868929
],
[
5.89554201,
0.88655607,
2.7061238
],
[
4.33870714,
1.64113489,
4.95150749
],
[
6.73555855,
6.95578803,
8.36022231
],
[
6.44228383,
0.83366429,
9.87882266
],
[
3.69366367,
6.37579024,
4.98972468
],
[
0.49631897,
0.99742536,
6.22203237
],
[
1.80550934,
7.35787244,
3.00331651
],
[
8.78218566,
4.41700646,
2.85825101
],
[
10.59612509,
3.09395881,
9.70609459
],
[
2.75755146,
2.47912276,
1.70464257
],
[
7.85300317,
3.23641749,
11.13787795
],
[
11.24931666,
2.13122668,
1.3164048
],
[
3.95198515,
10.51068181,
4.04549983
],
[
7.89541875,
2.00318893,
5.15705796
],
[
5.43216506,
8.33489725,
10.57738375
],
[
6.88104109,
2.78762111,
8.08123573
],
[
3.98910008,
3.26621557,
6.9824604
]
] |
[
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_1658"
] | 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_3647835228291858607811607
|
3647835228291858607811607699594384294978457262716969116566692310838726438183900898628492420754117234200704148702692693351729365761343583574029658981356617
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.027879
|
[
[
0.99422167,
-0.57602381,
-0.44638461
],
[
1.0095929,
-0.80769201,
0.6112351
],
[
0.32273486,
0.87438226,
0.31003259
],
[
-0.10875926,
0.12496764,
-0.1319544
],
[
0.13383309,
0.41156896,
0.17245148
],
[
-0.32887817,
0.74159189,
0.33441596
],
[
0.25665463,
-0.80015408,
-1.27474804
],
[
0.20649199,
0.06193186,
0.74645251
],
[
0.10000622,
0.19193124,
0.52530818
],
[
-0.54073269,
0.33428358,
0.34416159
],
[
-0.77044775,
0.37962094,
0.81336308
],
[
-0.94076994,
0.50235102,
1.3945001
],
[
0.46592657,
-0.06141223,
0.38919743
],
[
-0.95403714,
-0.22446794,
-1.13295111
],
[
0.76332045,
-0.68042016,
-0.11848555
],
[
-0.04805177,
0.19195549,
-0.88030567
],
[
0.8263177,
-0.49508683,
-1.52558927
],
[
0.2399001,
0.68245741,
-1.37622295
],
[
-1.33419198,
0.64034536,
0.16650453
],
[
-0.38387511,
0.43826348,
-0.07521867
],
[
-0.50313869,
0.23047347,
0.47487441
],
[
0.28378489,
-0.74127666,
0.10759743
],
[
-1.15981083,
0.67184961,
-1.18504618
],
[
1.47273738,
-0.1373529,
0.82773392
],
[
0.67745465,
0.57695611,
0.78479222
],
[
0.0672416,
1.33542361,
-0.6435948
],
[
0.53890657,
-1.3300327,
0.38757938
],
[
-0.33861531,
-0.0522377,
-1.78878945
],
[
0.62432472,
0.71404607,
-0.68462276
],
[
-0.07935533,
0.90821936,
-0.30320722
],
[
-1.9617414,
0.29570119,
-0.21923181
],
[
0.05085096,
-0.74524789,
0.55876129
],
[
-0.57348705,
0.57581325,
0.13474167
],
[
0.31943741,
-0.02658688,
0.15635969
],
[
0.13264375,
0.42221733,
0.03740932
],
[
-0.71145152,
0.15338679,
-0.65057327
],
[
-0.00116012,
-0.16282091,
-0.1440668
],
[
-0.31838741,
-0.19033232,
-0.28321227
],
[
0.60276297,
0.20878518,
-0.13999807
],
[
-0.45814442,
1.15479262,
-0.3385534
],
[
1.05047138,
-0.49950737,
-0.53062054
],
[
-0.80379262,
0.60826179,
0.28307337
],
[
-0.24436318,
-0.21730997,
0.14662959
],
[
-0.48939423,
-0.68950284,
1.3396876
],
[
-0.12242469,
-0.24091011,
0.72642407
],
[
0.09301721,
-0.42909912,
-0.21108192
],
[
-0.26167258,
-0.21050412,
0.22601399
],
[
-0.17574614,
0.38351097,
-0.30741575
],
[
0.96756311,
-0.2039179,
-0.01229207
],
[
0.12369133,
-0.55371946,
0.4141097
],
[
-0.35968432,
-0.53664779,
-0.12438907
],
[
-0.38817242,
0.20199877,
0.23045018
],
[
-0.2219459,
-0.6901727,
0.19898465
],
[
0.70868313,
-0.70315971,
0.23955023
],
[
0.27141675,
-0.71881137,
-0.64515027
],
[
0.04620991,
0.06723037,
-0.22962151
],
[
-1.20297094,
1.33376321,
1.15633358
],
[
-0.11905924,
0.1834308,
0.02387785
],
[
-0.01279516,
1.70914801,
-0.35367427
],
[
0.16750537,
-0.54210539,
-0.67676619
],
[
0.36630388,
-0.03592223,
0.33927737
],
[
0.02622295,
0.66664378,
-0.36501625
],
[
0.53555291,
-0.00509254,
0.57046134
],
[
-0.18156598,
-0.05440702,
-0.01034197
],
[
-0.54008807,
-0.87538997,
-0.16629694
],
[
-0.07252895,
0.18331172,
0.1862774
],
[
-0.59157365,
0.31274519,
-0.13738583
],
[
-0.92936796,
0.25148577,
0.08718635
],
[
1.15410827,
-0.60446891,
0.48710972
],
[
0.04241564,
0.0605561,
-0.74077975
],
[
-0.89822056,
-1.26846761,
0.20390235
],
[
0.87283971,
0.29048574,
-0.24247361
],
[
0.04671966,
-0.10920076,
0.12951389
],
[
-0.31515208,
0.4114389,
0.07053061
],
[
-0.03934373,
0.44109268,
0.31506795
],
[
0.59800584,
-0.59710723,
0.14062485
],
[
-0.3214997,
0.14169568,
0.87360704
],
[
-0.43113367,
-0.27481502,
0.68816663
],
[
-0.20822254,
-0.12131247,
-1.1770056
],
[
0.65188731,
-0.48105581,
0.29774903
],
[
0.34166826,
-0.20624862,
-0.05376501
],
[
0.30767796,
0.18658907,
-0.03048233
],
[
-0.27227887,
0.55522047,
0.23239902
],
[
0.04297871,
-0.07818185,
0.02370994
],
[
-0.16544948,
0.51812434,
-0.67571005
],
[
-0.16305682,
-0.64099397,
0.86663152
],
[
0.92003763,
-0.37490352,
0.17568485
],
[
0.26826777,
0.25753174,
0.34003461
],
[
0.06738943,
-0.46279097,
-0.14642204
],
[
0.47888779,
-0.02999853,
-0.01363923
],
[
0.25456924,
-0.13085016,
0.22161087
],
[
-0.08261582,
-1.53214956,
0.24980134
],
[
-0.28949852,
-0.36330826,
0.23853594
],
[
-0.12645617,
1.13558725,
-0.00839368
],
[
1.07274819,
-0.76126857,
0.1284662
],
[
-0.12901168,
-0.39462352,
-0.96885457
]
] |
[
[
0.023119348921409502,
-0.0027221945654295246,
0.0034855310940759927
],
[
-0.0027221945654295246,
0.02167248546084889,
0.005434677068032774
],
[
0.0034855310940759927,
0.005434677068032774,
0.02522625991123188
]
] | true
| null | null | null | null | null | 2.136158
| 0.91172
| null |
CO_1253472238565745560371711
|
12534722385657455603717110487036025053972560122190677921894446348265339261067734968663004523426116152585193942669337697348036918400595437175175200559741428
|
9528867877940571558807220996443310660157600156960774927746576440824011771558039025055739132319450525668252003341342899318066779562541584984533707505405960
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29922095,
1.56740137,
8.72165425
],
[
1.05804718,
10.41060868,
6.37310921
],
[
1.96009914,
5.66793132,
4.00426978
],
[
2.35288403,
7.0163012,
0.94456349
],
[
10.87092494,
5.26649394,
10.24234898
],
[
9.19501706,
8.58789825,
4.90393494
],
[
7.56397012,
0.35882241,
7.85376406
],
[
5.81650921,
2.50361328,
6.18554385
],
[
9.62746546,
2.51558681,
0.20855438
],
[
9.76433675,
0.6602842,
5.35795832
],
[
1.38026155,
9.89415471,
9.65882475
],
[
5.9946042,
6.4679541,
4.54917406
],
[
4.45249197,
10.26799512,
6.0039708
],
[
6.14189041,
2.84009302,
10.19744533
],
[
5.14502008,
6.43556518,
9.53577065
],
[
10.99140441,
6.02941357,
7.14917916
],
[
7.24774943,
5.04706603,
1.32492167
],
[
3.93997854,
1.02303355,
3.08456446
],
[
8.41563979,
7.86724578,
8.17883472
],
[
10.15249624,
6.06741674,
2.15079644
],
[
2.48507247,
2.10273003,
5.93120721
],
[
4.20838852,
9.58832696,
0.21344353
],
[
0.56738744,
2.80930621,
3.39695259
],
[
9.1110047,
10.58412801,
10.78483905
],
[
2.81396606,
7.49398454,
6.80576132
],
[
2.99013797,
1.08228064,
11.18813901
],
[
2.86046979,
4.17377788,
8.59824587
],
[
3.67865564,
4.09684026,
0.8039513
],
[
7.16888465,
8.13278349,
0.31540077
],
[
7.44562684,
10.99874471,
2.27107493
],
[
3.5959054,
8.57160443,
3.63729066
],
[
8.61236068,
3.89928596,
4.84598983
],
[
0.99197505,
5.22306913,
8.63386586
],
[
7.63440821,
7.32428497,
5.04422865
],
[
5.9103188,
0.21303918,
6.5604396
],
[
10.65787001,
10.04627739,
5.47609121
],
[
3.94225023,
8.20289529,
1.70766235
],
[
0.21205272,
4.96162648,
3.19267273
],
[
10.11452071,
2.38871872,
4.29617136
],
[
3.64579972,
6.00497992,
8.07517828
],
[
9.80606621,
7.64245661,
6.68154854
],
[
8.23624631,
9.68093381,
7.23751454
],
[
1.23558544,
6.43272599,
5.90255557
],
[
8.336492,
8.75559849,
9.95875389
],
[
9.4514832,
1.07649532,
7.30156208
],
[
1.58092523,
8.70954137,
7.9289805
],
[
3.51968244,
5.93718355,
11.02471533
],
[
2.92339309,
0.11308218,
6.61030413
],
[
9.51480146,
4.84427216,
0.45663167
],
[
1.86027571,
3.81742679,
4.80378929
],
[
2.74173983,
3.29423853,
10.44068139
],
[
4.90781905,
1.43492776,
10.6787199
],
[
8.64182816,
0.8929081,
1.08063502
],
[
5.56295771,
3.94688685,
0.87719515
],
[
8.51438498,
9.66706712,
1.14529968
],
[
10.9426137,
9.76830391,
10.56856052
],
[
3.00451381,
5.11879455,
2.27807783
],
[
2.34347087,
8.56696645,
11.03270935
],
[
6.59942368,
4.21076512,
5.37398725
],
[
10.08846773,
7.55914362,
3.55753436
],
[
8.45217963,
10.56999847,
4.0294957
],
[
1.23045995,
0.75141424,
10.21291062
],
[
3.2902792,
10.66956268,
10.04411413
],
[
9.89591306,
6.39077402,
8.92974638
],
[
9.88350188,
4.85656246,
6.08269033
],
[
8.38281128,
6.89520371,
1.36824554
],
[
6.11349255,
9.65003449,
1.26028217
],
[
6.23244989,
5.92193454,
2.78651478
],
[
5.32678426,
8.54747905,
4.43899293
],
[
2.4325293,
9.04487637,
5.43727911
],
[
9.96133816,
1.10758497,
10.14085682
],
[
6.42687711,
6.16970332,
11.19865102
],
[
4.39832448,
8.6804114,
7.14688357
],
[
0.39808927,
10.92402598,
8.1601669
],
[
5.04602949,
4.31515504,
9.4591319
],
[
1.88679762,
1.44750402,
3.88237344
],
[
1.53366254,
2.69077509,
7.69266306
],
[
0.44296268,
6.32268478,
0.445757
],
[
3.42300715,
11.10177101,
1.44203751
],
[
5.85464414,
0.9209561,
2.56844041
],
[
4.31841399,
2.03177554,
4.88363453
],
[
6.72677724,
6.82684414,
8.32680115
],
[
7.52475379,
11.19717104,
9.66912683
],
[
3.73373856,
6.6091501,
4.8229291
],
[
0.43809618,
0.98210656,
5.99648751
],
[
1.83799853,
7.47793645,
2.89140388
],
[
8.5927669,
4.76403979,
3.02517756
],
[
10.63442283,
3.3508651,
9.75235518
],
[
3.10421817,
2.33867677,
1.62196223
],
[
7.73114524,
3.2424711,
11.29719625
],
[
11.10151213,
2.62126025,
1.56799255
],
[
3.88657863,
10.64446319,
4.04463697
],
[
7.88164779,
2.04115936,
5.41714174
],
[
5.32624781,
8.22701443,
10.48246341
],
[
6.49282665,
2.29843409,
8.16004262
],
[
3.9847212,
3.18508851,
7.16319303
]
] |
[
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_5212"
] | 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_3649876232055957722844074
|
3649876232055957722844074680892554605927314740139740141457810333822113472998594224233300666951025083653862940070634466352236965728136433749550937570821803
| 2025-04-16T16:02:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.211691
|
[
[
-0.22652498,
0.10082078,
1.00776672
],
[
0.5209297,
0.69544759,
1.16529847
],
[
-0.11161365,
-1.17444169,
-0.63683453
],
[
1.45910501,
-0.33438317,
-0.24511836
],
[
0.62310284,
0.20489453,
-1.12858257
],
[
-0.24562289,
0.84649009,
-0.21799724
],
[
1.07567119,
-0.24607301,
-0.30876871
],
[
-0.7207557,
0.50643249,
-0.83151406
],
[
-0.86702739,
-0.54853343,
-1.10727335
],
[
-0.43880122,
0.04643172,
-0.47709386
],
[
0.45249426,
0.23069515,
0.59633662
],
[
-1.33450831,
-1.0227282,
0.17353646
],
[
0.13944608,
1.38520072,
-1.0663769
],
[
-0.91503364,
-0.62700435,
-0.93917164
],
[
0.33671345,
0.38557512,
-1.14317789
],
[
0.60149361,
0.65019515,
1.60377104
],
[
-0.15116864,
0.96681607,
0.07483739
],
[
0.21662302,
-0.48522584,
-0.37387086
],
[
-0.16524952,
0.29210736,
-0.38916466
],
[
-0.89311141,
0.32051455,
0.91722006
],
[
0.88114586,
-0.28464348,
1.37008707
],
[
-0.47947953,
-0.65903281,
0.2204293
],
[
0.14737471,
0.33110366,
0.55009162
],
[
0.99623868,
-0.2784616,
-0.27557081
],
[
1.87650147,
0.57895926,
-1.22942173
],
[
0.9098537,
0.65252308,
-0.68322239
],
[
-0.11681464,
-0.22268156,
-0.4382484
],
[
-0.99349778,
-0.34048836,
-0.47671057
],
[
-0.56033463,
-1.73995194,
0.51217206
],
[
0.0903053,
-0.6490249,
1.05090418
],
[
2.27582487,
0.39213507,
1.34716067
],
[
-0.69389305,
0.78010627,
-0.71740547
],
[
-0.15271333,
0.01140306,
-0.29302881
],
[
0.65284585,
0.55317431,
0.29585695
],
[
-0.20305667,
-0.37774102,
-0.40233328
],
[
-0.7018388,
-0.43505829,
-0.15261533
],
[
0.31212116,
0.50994306,
-1.33479764
],
[
-0.15424522,
-0.22480597,
-0.75772693
],
[
0.59402998,
-0.21872036,
-0.23976807
],
[
0.22344018,
-0.51305342,
0.43332379
],
[
0.16499519,
-0.13049467,
-0.15464954
],
[
0.591195,
-0.69420705,
0.27656744
],
[
0.04377062,
0.26056187,
-0.2527915
],
[
0.0375329,
0.58834169,
0.30372032
],
[
-0.67454949,
0.23001662,
0.62615076
],
[
-0.84471302,
0.13772192,
-0.10715512
],
[
-1.32097295,
0.17811408,
0.81697694
],
[
-0.43117473,
0.03465284,
-0.37931331
],
[
0.66549467,
-0.11227889,
0.09154407
],
[
-0.11012914,
0.28283847,
-0.56762721
],
[
-0.17761538,
0.8193982,
0.87707215
],
[
0.414341,
-0.96858586,
0.83737311
],
[
0.61129133,
0.54072069,
-0.13381321
],
[
-0.76032254,
-0.27770104,
0.3594197
],
[
-0.84453066,
-0.03830195,
-0.5345369
],
[
0.18539133,
0.36744258,
-0.44476781
],
[
-0.84166598,
0.38724339,
0.18885808
],
[
0.05756784,
0.70935395,
-0.03721379
],
[
0.72723496,
0.17485833,
0.12900988
],
[
0.76654876,
-0.69071564,
-0.52908403
],
[
0.36378827,
-0.34789137,
-0.05671402
],
[
-0.33005024,
-0.25756068,
-0.15661084
],
[
0.30266069,
-0.79732081,
0.62034875
],
[
-0.09803199,
-0.57663545,
-0.13765066
],
[
-0.37456696,
-0.78301324,
-0.2250179
],
[
0.27244748,
0.35125001,
0.01885777
],
[
0.15406039,
0.61788471,
-0.04982407
],
[
0.15609904,
-0.38856159,
-0.37191002
],
[
-0.17106495,
0.44009933,
-0.47434498
],
[
-1.10057299,
0.32842878,
1.19045993
],
[
-0.04513287,
0.03237457,
-0.21307064
],
[
0.33202643,
0.34156216,
-0.45807587
],
[
-0.79433072,
-1.12079163,
0.85725786
],
[
0.11283173,
-0.47457005,
-0.34632738
],
[
0.11624328,
0.90243882,
-0.031898
],
[
-0.09539307,
-0.37548079,
-0.38767232
],
[
-0.70603758,
0.10354414,
0.00346491
],
[
-0.99622572,
-0.34098889,
-0.04546559
],
[
-0.41946906,
-0.32488493,
-0.45270293
],
[
-0.1098427,
0.43622144,
0.00213348
],
[
-1.14163626,
-0.31896356,
-1.34632847
],
[
0.47563764,
0.05591096,
0.17935442
],
[
-0.39286417,
0.70483714,
1.41342431
],
[
-0.93835277,
-0.17298458,
-0.07245265
],
[
0.65828489,
0.43104663,
-0.19615414
],
[
-0.17664544,
-0.95205467,
0.15328119
],
[
0.21087695,
0.09163646,
-0.1204396
],
[
0.16830438,
0.33142063,
0.13163249
],
[
0.42124325,
0.99891089,
-0.05854434
],
[
1.43609272,
-0.67406855,
-0.12475396
],
[
-0.01018186,
-0.18117718,
0.78243538
],
[
-0.03391831,
0.2135636,
0.41188811
],
[
0.08402169,
-0.78529358,
0.9029151
],
[
0.08747382,
0.18346556,
0.09637838
],
[
-0.02566575,
-0.42000577,
0.93528164
],
[
0.05847566,
0.82291802,
1.04714425
]
] |
[
[
0.042139729573814545,
-0.005708202236425993,
0.0022692030221890505
],
[
-0.005708202236425993,
0.03333230435813884,
0.005242314243610763
],
[
0.0022692030221890505,
0.005242314243610763,
0.030907952560981472
]
] | true
| null | null | null | null | null | 2.673573
| 0.981221
| null |
CO_2684076721052582073566852
|
2684076721052582073566852938891522540839395215517098729274858842189709836061663491030169321691482123302984108571945546782304102797519980895277416343081440
|
11589368052339997289443153196230720651521036373611794422088685622162561151786603346675129787223850677734424186759254958585721705511097748350979737208559788
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25697374,
1.40938291,
8.3335496
],
[
1.0437766,
10.25177777,
6.35516785
],
[
2.01711171,
5.7275157,
4.19379969
],
[
2.30157283,
7.06247513,
0.98707854
],
[
11.20819956,
5.01185877,
10.18921814
],
[
9.23739536,
8.5351184,
4.79681947
],
[
7.44936208,
0.53120912,
8.12822652
],
[
5.92529919,
2.6527547,
6.26001582
],
[
9.66767846,
2.4448,
0.06641122
],
[
9.71689493,
0.70394478,
5.29568136
],
[
1.33459111,
9.96319768,
9.7432656
],
[
6.03468725,
6.540607,
4.46664134
],
[
4.51971111,
10.552265,
6.04940615
],
[
6.08889269,
2.74811757,
10.14443741
],
[
5.23097863,
6.39572084,
9.73033042
],
[
10.82491711,
6.01758552,
7.06418023
],
[
7.33356614,
4.8763562,
1.28290683
],
[
3.94304602,
1.02096658,
3.13104553
],
[
8.29055202,
8.02041293,
8.28904123
],
[
10.30454437,
5.95503982,
1.97840645
],
[
2.44382543,
2.13044574,
5.89096657
],
[
4.23332351,
9.6641152,
0.16858961
],
[
0.71949606,
2.77315826,
3.04795664
],
[
9.36655904,
10.44024214,
11.14302349
],
[
2.78338409,
7.49791125,
6.94443378
],
[
2.54589834,
1.22236522,
11.30089773
],
[
2.87937314,
4.09854025,
8.65534352
],
[
3.6836104,
4.1715378,
0.6738016
],
[
7.30272325,
8.18358837,
0.42304465
],
[
7.41101925,
11.00869365,
2.29582195
],
[
3.35622942,
8.5301564,
3.67564006
],
[
8.67608102,
3.78003304,
4.74754646
],
[
0.94451024,
5.1512093,
8.37983183
],
[
7.66470773,
7.3760225,
5.03668102
],
[
5.95350535,
0.49521638,
6.82426803
],
[
10.69558915,
10.1446793,
5.2745394
],
[
3.6436999,
8.46734208,
1.72868252
],
[
0.29919317,
4.82871147,
3.17999995
],
[
10.30821016,
2.35877143,
4.19919924
],
[
3.51555656,
6.19431519,
8.23352756
],
[
9.7341631,
7.78957434,
6.72045818
],
[
7.73289939,
9.87911859,
7.7736689
],
[
1.19370746,
6.44698638,
5.99333291
],
[
8.43621176,
8.76720981,
10.19877156
],
[
9.39726972,
1.03067386,
7.22349785
],
[
1.81855248,
8.85537105,
7.98209151
],
[
3.80849899,
6.04548782,
11.18696697
],
[
2.83766771,
0.03286374,
6.66550884
],
[
9.82749107,
4.56718623,
0.39457122
],
[
1.94323567,
3.80457885,
4.90084185
],
[
1.95751102,
3.99735252,
10.47356915
],
[
3.87996183,
2.41511238,
10.4214463
],
[
8.6118462,
0.69525479,
1.07948066
],
[
5.59568459,
3.7587507,
0.78230007
],
[
8.67770397,
9.43838579,
1.44855246
],
[
11.16793094,
9.75132261,
11.09428138
],
[
3.05080466,
5.21625475,
2.25404196
],
[
2.37897927,
8.46569023,
10.8574549
],
[
6.59697401,
4.34383478,
5.25702618
],
[
10.02171866,
7.43190766,
3.47935672
],
[
8.38153614,
10.63144973,
4.12986737
],
[
1.00907441,
0.83718416,
10.09607258
],
[
3.15181191,
10.88584109,
10.14567551
],
[
10.07327435,
6.38990958,
8.9962138
],
[
9.78169521,
4.78128087,
6.06992612
],
[
8.50772264,
6.67386019,
1.27984819
],
[
6.13376757,
9.68775578,
1.22620911
],
[
6.23801757,
5.83623758,
2.70027458
],
[
5.30734558,
8.28489518,
4.02003009
],
[
2.1923989,
8.94419915,
5.26521654
],
[
9.52569346,
0.7896696,
9.98381701
],
[
6.59044116,
6.15328114,
11.19244344
],
[
4.46902995,
8.79736534,
6.7212977
],
[
0.15834045,
10.71003988,
8.21278712
],
[
4.96567736,
4.31783085,
9.4032541
],
[
1.93830879,
1.39959848,
3.99527831
],
[
1.70858299,
2.52306057,
7.85386127
],
[
0.48682968,
6.31189191,
0.52006492
],
[
3.6242593,
0.02091254,
1.30981836
],
[
5.89703785,
0.8447847,
2.68678947
],
[
4.51038723,
1.6747926,
5.05036508
],
[
6.67911507,
6.96162513,
8.34920692
],
[
6.47442667,
0.73753724,
9.76443849
],
[
3.74741356,
6.55028357,
4.95403194
],
[
0.36654214,
0.97568452,
6.22442562
],
[
1.71945494,
7.43472158,
2.96556622
],
[
8.73418711,
4.47545063,
2.8558036
],
[
10.5914589,
3.09896194,
9.64823967
],
[
2.69035272,
2.38621455,
1.73690528
],
[
7.70378324,
3.26825478,
11.17911785
],
[
11.26170428,
2.28742925,
1.26832071
],
[
3.89750723,
10.5287691,
4.01142212
],
[
7.87850033,
2.03734153,
5.12269928
],
[
5.41432147,
8.35059423,
10.4987033
],
[
6.8588056,
2.69076002,
8.02817661
],
[
3.99458007,
3.15490975,
6.91749415
]
] |
[
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_1678"
] | 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_3632609144279891553541446
|
3632609144279891553541446909807647986942164732738604649049262250047342501984208693895600547098277322718045588943850591097171069107800708028300637155441207
| 2025-04-16T20:40:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.761561
|
[
[
-0.98563953,
1.0895477,
0.4844988
],
[
0.00350609,
0.36370217,
-0.13896683
],
[
0.04633395,
-0.86648105,
0.44975418
],
[
-0.19654857,
0.79451313,
0.02900785
],
[
-0.17597611,
-0.12565777,
-0.03702767
],
[
-0.06339342,
0.79758357,
0.60090794
],
[
0.33569675,
0.77707784,
0.88178044
],
[
1.22867906,
0.56212382,
-0.14446202
],
[
0.63109453,
-0.92926446,
0.61380017
],
[
-1.13942129,
-0.29113973,
0.79971089
],
[
-1.1127399,
-0.38314399,
-0.81617218
],
[
0.56214012,
-0.36370343,
-0.70921241
],
[
-0.67782421,
0.08531661,
0.33404633
],
[
-0.3420998,
-0.75965249,
-0.98974938
],
[
0.12754816,
0.96317307,
-0.20552344
],
[
-1.21513256,
-1.51509454,
-0.83620031
],
[
1.2576475,
0.42620226,
0.53338649
],
[
-1.17563596,
-0.61312214,
0.7726364
],
[
0.36805854,
1.39823527,
1.31916561
],
[
-2.25999768,
-0.87617632,
0.43407248
],
[
-0.36288967,
0.16231897,
0.2344218
],
[
-1.18869159,
1.11557422,
0.38626518
],
[
-0.95545599,
-0.59299889,
-0.84526283
],
[
-1.68662227,
0.11777629,
-0.14140304
],
[
0.50301958,
0.91534062,
0.88402031
],
[
0.91696908,
0.30044402,
-0.22412862
],
[
0.80527641,
-0.57028826,
0.60320798
],
[
-0.24190539,
-0.45742694,
-0.01052431
],
[
0.16220229,
-0.48480983,
0.04994779
],
[
1.90311156,
-0.84569697,
0.15397525
],
[
1.42435979,
-0.12694336,
0.89489901
],
[
0.23406462,
-0.8073711,
0.52838515
],
[
0.55770801,
-0.51552774,
-0.15086001
],
[
0.45991768,
-0.26825783,
0.40888415
],
[
-0.96527352,
-0.6490414,
-1.35403729
],
[
0.31146634,
-1.10335751,
-0.04011172
],
[
-0.61152651,
-0.62775284,
-1.6122812
],
[
0.5788523,
-0.0281784,
0.13398576
],
[
0.79337012,
0.42889924,
-0.30452612
],
[
-0.30517736,
-0.10507444,
0.16543838
],
[
-0.20518938,
0.28101918,
-0.39539115
],
[
-0.11921279,
-1.43434071,
-0.3686557
],
[
-0.06858617,
0.57846097,
-0.54714065
],
[
-0.35302527,
-0.22069125,
-0.18678452
],
[
0.45255555,
-0.03230702,
-0.15064888
],
[
-0.48627226,
-0.22095634,
0.08602093
],
[
0.17606166,
-0.35335624,
-0.3048309
],
[
-0.25850685,
0.10622651,
0.2151607
],
[
0.08842707,
0.75323479,
0.19334384
],
[
0.41243417,
0.23445268,
0.69685069
],
[
0.05979938,
0.76261377,
-0.89470579
],
[
0.45884839,
0.27486399,
0.40338061
],
[
-0.27783203,
-0.27379717,
0.26029176
],
[
0.31807114,
0.20758742,
-0.46040748
],
[
-0.05093041,
-0.16598052,
-0.56150877
],
[
0.86513088,
0.01104627,
-0.06960463
],
[
-0.21441467,
0.42905054,
0.44426095
],
[
0.64262533,
-1.5487381,
1.01269282
],
[
0.26717067,
-0.05428357,
0.10457648
],
[
0.75727411,
-0.09481041,
-0.0591208
],
[
-0.12305056,
-0.21339057,
-0.68620309
],
[
0.39980187,
0.07548788,
-0.23408923
],
[
0.44138984,
0.4390569,
0.63046307
],
[
-0.33778767,
0.56849493,
-0.03773386
],
[
0.32727249,
1.13933833,
1.05936718
],
[
-0.31323652,
-0.03474175,
-0.84132977
],
[
0.46529286,
0.52719174,
0.21662222
],
[
-0.79180419,
0.84348194,
0.79657145
],
[
-0.55302214,
-0.40849143,
0.12333678
],
[
-0.01044138,
-0.44982928,
-0.30516202
],
[
0.57333416,
-0.4246486,
0.30104698
],
[
-0.31172399,
-0.18368694,
-0.12324019
],
[
0.34240723,
0.78541655,
-1.14139375
],
[
-0.05691029,
-0.42530977,
-0.55309305
],
[
0.00007694,
0.18465808,
0.42863787
],
[
-0.41192568,
0.34469481,
-0.81961231
],
[
-0.90055191,
-0.14807967,
-0.16232767
],
[
0.7875667,
0.35683327,
0.37667028
],
[
-0.25005137,
0.81241139,
0.50934903
],
[
-0.21902297,
0.47449225,
-0.32009531
],
[
0.15176484,
-0.44690237,
-0.0805498
],
[
0.11611143,
0.03049131,
-0.37347412
],
[
-0.05584364,
-0.10601642,
0.14914701
],
[
-0.81511468,
-0.06134605,
-0.53907094
],
[
0.98067118,
-0.25244609,
0.25238514
],
[
0.10864476,
0.39622381,
-0.37249526
],
[
-0.58851143,
0.05262013,
0.16315944
],
[
0.82897341,
0.17733364,
-0.80033356
],
[
-0.70024953,
-0.12103008,
-0.08375077
],
[
-0.04183775,
0.10091901,
-0.02621466
],
[
0.38516634,
-0.15318666,
-0.08137381
],
[
0.43463233,
0.58654137,
0.79140378
],
[
-0.19307499,
0.59157975,
-0.50461952
],
[
1.09754104,
-1.10324271,
-1.02913483
],
[
-0.33283792,
0.5336434,
1.00179811
],
[
-0.3052568,
-0.09907663,
-0.19145125
]
] |
[
[
0.04863893136893288,
-0.001277915426688518,
0.005814323907278426
],
[
-0.001277915426688518,
0.03582634661797707,
0.006003702634979805
],
[
0.005814323907278426,
0.006003702634979805,
0.037405143866146226
]
] | true
| null | null | null | null | null | 2.462457
| 0.95273
| null |
CO_5347863000009855131980752
|
5347863000009855131980752077858327895615253095703647544634532740809603910814748430089713591741248037060894762169419652382319808232880474247817320759528050
|
11489187676958890186908393797855103164324883668313896360528830334751768365264550924440304315338363417300469008014621330105278056761378424564365537077372773
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28534588,
1.39569217,
8.36518918
],
[
1.05337114,
10.30892732,
6.40486289
],
[
2.03552925,
5.61630335,
3.94124915
],
[
2.21429223,
7.11317668,
0.82383443
],
[
11.17653936,
4.95359644,
10.1689745
],
[
9.113798,
8.5809436,
4.71872578
],
[
7.60589444,
0.41368802,
8.36920415
],
[
5.87043459,
2.64720164,
6.38062739
],
[
9.61230822,
2.43092674,
0.07296967
],
[
9.69120427,
0.79717645,
5.37272922
],
[
1.46463838,
9.99065099,
9.74328758
],
[
5.81701383,
6.4591141,
4.44236925
],
[
4.67304321,
10.56470791,
6.02275712
],
[
5.97501903,
2.62077523,
10.248983
],
[
5.17705393,
6.36569391,
9.71090126
],
[
10.89685817,
6.03153027,
6.98445281
],
[
7.22856771,
4.78709441,
1.23899133
],
[
4.08232665,
1.15407272,
2.98841883
],
[
8.42485207,
7.80960261,
8.35743297
],
[
10.3428114,
5.98408415,
2.01508224
],
[
2.58807101,
2.1055708,
5.91209765
],
[
4.44559273,
9.77005058,
0.18250015
],
[
0.71029148,
2.68913752,
3.24458508
],
[
9.53745954,
10.41849223,
11.28352556
],
[
2.88227815,
7.46660294,
6.71586938
],
[
2.44034578,
1.22735758,
0.08736727
],
[
2.75386573,
4.24724175,
8.55418751
],
[
3.59358624,
4.16798293,
0.50906868
],
[
7.35843597,
8.11901662,
0.54954815
],
[
7.43591662,
11.10501556,
2.37427626
],
[
3.23922824,
8.74134059,
3.51234203
],
[
8.4773344,
3.91837773,
4.66140924
],
[
0.92563464,
5.28804139,
8.39024165
],
[
7.34007746,
7.71082116,
4.84423194
],
[
6.06684618,
0.42639072,
6.97151311
],
[
10.56088237,
10.22522742,
5.43001891
],
[
3.3793067,
8.77472425,
1.56750277
],
[
0.26930706,
4.79791481,
3.09062735
],
[
10.26529869,
2.22197741,
4.12671288
],
[
3.62174312,
6.22812642,
8.16655564
],
[
9.65194148,
7.64688374,
6.6433147
],
[
8.05250886,
9.84189331,
8.12283365
],
[
1.27501273,
6.28937227,
5.93610973
],
[
8.61476186,
8.6538564,
10.4017765
],
[
9.33317516,
1.09869478,
7.38781577
],
[
1.7905873,
8.88957689,
7.80150912
],
[
3.68967726,
6.18525959,
11.23108288
],
[
2.9437736,
0.07028752,
6.53211856
],
[
9.88994454,
4.46060201,
0.36817948
],
[
1.95447674,
3.67769966,
4.66034131
],
[
1.87056906,
3.99778406,
10.57904715
],
[
3.84841923,
2.18554565,
10.50569239
],
[
8.84044199,
0.72456558,
1.22804098
],
[
5.48029288,
3.65146472,
0.85345407
],
[
8.62014963,
9.47431553,
1.58121278
],
[
11.32283094,
9.9025754,
11.19348497
],
[
2.86771243,
5.20597873,
2.09265172
],
[
2.05969711,
8.36544546,
10.59170895
],
[
6.593297,
4.44187562,
5.43569558
],
[
9.98377475,
7.3934001,
3.51463399
],
[
8.34387818,
10.67204238,
4.22566314
],
[
0.92551443,
0.86270793,
10.161468
],
[
3.19290057,
10.81451805,
10.19692972
],
[
9.94467828,
6.17492387,
8.87243392
],
[
9.8834612,
4.66433951,
5.8248481
],
[
8.44078709,
6.68741883,
1.5185258
],
[
6.16560486,
9.80487717,
1.2541224
],
[
6.29561497,
5.34439967,
2.87015508
],
[
5.05985131,
8.01968659,
3.49806928
],
[
2.15389054,
9.02098099,
5.25553634
],
[
9.23811354,
0.69857888,
9.98535114
],
[
6.66644296,
6.13861651,
11.1720132
],
[
4.45576678,
8.78971245,
6.86176352
],
[
0.21824851,
10.75458088,
8.24992743
],
[
4.70476641,
4.35135749,
9.62842972
],
[
2.07361218,
1.2315059,
4.05026878
],
[
1.76414911,
2.59160504,
7.85980238
],
[
0.28384956,
6.33870624,
0.40694853
],
[
3.58560547,
0.01357178,
1.32968416
],
[
6.03711302,
1.04378056,
2.79457655
],
[
4.47871399,
1.86384769,
5.0098148
],
[
6.74224718,
6.90955247,
8.51185249
],
[
6.40890096,
0.69691876,
10.03449409
],
[
3.80884635,
6.37352807,
5.1065754
],
[
0.32882232,
1.12042135,
6.25322568
],
[
1.70698552,
7.35902896,
2.94115624
],
[
8.86945538,
4.4041498,
2.73610814
],
[
10.50407804,
3.03478502,
9.67701378
],
[
3.02903346,
2.51182336,
1.7663935
],
[
7.70193958,
3.10956957,
11.2443576
],
[
0.00954503,
2.24524411,
1.39999309
],
[
4.11996353,
10.5400641,
3.98043909
],
[
7.90993213,
2.09868787,
5.38961999
],
[
5.30209117,
8.26899755,
10.69202306
],
[
6.71974431,
2.55978169,
8.20167974
],
[
4.03774905,
3.35484314,
7.0625345
]
] |
[
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_1287"
] | 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_3637443848735749519387299
|
3637443848735749519387299755116302940307614792698839497087168603676884307118810298075739776746401891050357360424702294515619133111262047222572947803899755
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.803571
|
[
[
0.02001444,
-1.19282941,
-1.07930943
],
[
-0.54053356,
0.85334328,
1.26585524
],
[
-0.51028054,
0.59512889,
-0.86448455
],
[
0.60792825,
0.0941688,
-0.24707835
],
[
0.75658444,
0.17097789,
-1.07491663
],
[
0.35866775,
-0.38828152,
0.3540305
],
[
0.39490636,
-0.39984888,
0.04381657
],
[
-0.461327,
-0.97655613,
-0.1162709
],
[
-0.5440521,
-0.34044205,
0.2293277
],
[
0.46336026,
-1.00903992,
-0.09447446
],
[
-1.08366095,
0.19086477,
-0.08886196
],
[
0.28040052,
0.18091426,
0.45830293
],
[
0.41073102,
-0.28257902,
0.39675373
],
[
-0.01867939,
0.35974041,
0.315218
],
[
0.39627082,
0.37459944,
0.43008883
],
[
-0.18882085,
-0.4773873,
0.90312759
],
[
-0.16574546,
0.59001266,
-1.40760919
],
[
-0.27353322,
0.29365903,
0.66734633
],
[
-0.33002057,
0.42974691,
0.67385243
],
[
1.02309673,
0.57402087,
-0.54045501
],
[
0.16950782,
-0.71384954,
0.20720485
],
[
0.69698897,
-0.86561393,
-0.68892218
],
[
-0.78288772,
-0.02219034,
-0.63686053
],
[
-1.11142663,
1.23929282,
0.00730047
],
[
0.1124575,
1.22919677,
-0.12286515
],
[
-0.97197935,
1.07653954,
-1.02763527
],
[
-0.38061472,
0.16194008,
-0.77148884
],
[
0.78877643,
0.25680591,
1.52578408
],
[
0.22537831,
0.86971122,
-0.57078955
],
[
0.66240397,
-0.23551765,
-0.27563821
],
[
-0.96615568,
0.51871813,
0.31356001
],
[
-0.2465013,
-0.25629371,
0.30362304
],
[
0.01243325,
0.45634986,
0.64618062
],
[
-0.88625987,
-0.51210299,
-0.84299811
],
[
0.06546278,
-0.02690599,
-0.19923608
],
[
-0.3208422,
0.2000246,
0.28602581
],
[
0.05430158,
-0.08658042,
0.2608342
],
[
-0.5882989,
-0.73155266,
0.18964336
],
[
-0.00478499,
0.78181983,
-0.44114228
],
[
0.04359243,
-0.63226874,
0.60126886
],
[
0.23123469,
-0.31712427,
1.10759167
],
[
-0.13419772,
0.00174257,
0.25618205
],
[
0.72538481,
0.05760582,
-0.70428974
],
[
-0.1465359,
-0.48722994,
-0.34564916
],
[
0.13967379,
-0.3913766,
1.08579907
],
[
0.01227895,
-0.54125517,
-0.55130837
],
[
0.58891081,
-0.87674012,
-1.18064417
],
[
-0.20034929,
0.53291481,
-0.50407364
],
[
-0.12259836,
0.11375694,
-0.69147895
],
[
0.48249328,
-1.30043758,
1.00135357
],
[
-0.2117335,
-0.0864067,
-0.33149324
],
[
-0.10556771,
0.17945728,
0.35850909
],
[
0.76352228,
0.74558155,
-1.25342689
],
[
-0.57748267,
-0.39802571,
-0.42140746
],
[
-0.3145012,
-0.92586248,
0.05037949
],
[
0.19634114,
0.20329965,
-0.39879091
],
[
0.13340238,
-0.12771086,
0.59636104
],
[
0.32179542,
-0.61233598,
0.31326483
],
[
0.40582782,
0.59394789,
-0.01875778
],
[
-0.73566089,
-0.03221348,
0.3933729
],
[
0.08439728,
-0.28063686,
-0.02692343
],
[
0.16404789,
0.30966561,
0.14958426
],
[
0.35878001,
0.9255489,
0.08944623
],
[
-0.36281357,
0.74917044,
-0.50472114
],
[
-0.26954996,
-0.28994132,
-0.70855898
],
[
-0.34739734,
-0.01116114,
0.1717948
],
[
0.16758555,
-0.87659729,
0.79051816
],
[
0.17748492,
-0.16029051,
0.38530647
],
[
0.67242101,
0.13240866,
0.03000982
],
[
0.50437212,
-0.26164097,
-0.91548772
],
[
0.63154083,
-0.09388996,
1.03110275
],
[
-0.62679508,
0.26697462,
-0.344285
],
[
-0.33468272,
-0.4383516,
0.12463852
],
[
0.35137236,
-0.20042838,
0.51795513
],
[
-0.30326535,
1.19673717,
-0.22806813
],
[
-0.66765484,
0.20923252,
-0.34689159
],
[
-0.54270481,
-1.05160931,
-0.25744571
],
[
-0.02702174,
0.13716862,
0.78770463
],
[
0.69908631,
-0.73038333,
0.80193958
],
[
-0.91846306,
0.74312519,
-0.08059913
],
[
0.71778533,
0.08967472,
0.26797059
],
[
0.28014888,
-0.2993866,
-0.13058996
],
[
0.01879088,
0.77730438,
-0.35400082
],
[
0.41230748,
0.37036442,
0.27894559
],
[
0.90194833,
0.63574772,
0.4835471
],
[
0.30575675,
0.51253045,
-0.11790061
],
[
-0.60449953,
-1.22636495,
1.67927131
],
[
-0.68809465,
-0.25664163,
0.6039472
],
[
0.36198247,
0.24153343,
-0.068613
],
[
0.37609783,
0.43728169,
0.68721221
],
[
-0.46836128,
-0.40572575,
-0.37214917
],
[
-0.50639874,
-0.01257064,
-0.47114507
],
[
0.20631073,
0.69657086,
-0.65490301
],
[
0.45241591,
-0.91713148,
0.06653978
],
[
-0.15378181,
-0.18521846,
-0.56950668
],
[
0.26970401,
0.54097097,
-0.48126418
]
] |
[
[
0.04187078549211596,
0.0029173714741050853,
0.003761772823142671
],
[
0.0029173714741050853,
0.04371781666307535,
0.005886158665385514
],
[
0.003761772823142671,
0.005886158665385514,
0.03863155835409379
]
] | true
| null | null | null | null | null | 2.165489
| 0.909153
| null |
CO_1298232059940261199676899
|
12982320599402611996768992319540583529274952425157621230438275370568391102018326291631949197611079563722910877267211340458631480544248230624556444045217606
|
8417561850351559106051503289138176095272569826184343958389316662989492052093020370651081913031059867119479225829519124628754090395999087136528375381729090
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00434409,
1.51077208,
8.34546976
],
[
1.10916487,
10.26126503,
6.23771111
],
[
2.06159016,
5.6257931,
3.97721277
],
[
2.0282823,
7.22796849,
0.81868832
],
[
11.08105175,
5.06458525,
10.19054132
],
[
9.26427665,
8.642252,
4.60085517
],
[
7.8560063,
0.44764156,
8.15138186
],
[
5.70895483,
2.63436231,
6.73473489
],
[
9.79212701,
2.29761927,
0.02169745
],
[
9.82362882,
0.79501443,
5.09994943
],
[
1.35424663,
9.83266244,
9.58570292
],
[
5.86067622,
6.54680789,
4.46408539
],
[
4.58340279,
10.73768274,
5.98830724
],
[
5.84034375,
2.33726579,
10.55705321
],
[
5.07907258,
6.51567655,
9.83683987
],
[
10.82748439,
6.07736204,
6.89594194
],
[
7.2493094,
4.65258159,
1.38939271
],
[
4.19113917,
1.13907591,
3.07722019
],
[
8.39364675,
7.88977856,
8.30882534
],
[
10.20910015,
5.85369744,
2.12443904
],
[
2.44141881,
2.13530646,
5.98467725
],
[
4.57714797,
10.16819265,
0.21621689
],
[
1.11337856,
2.66845474,
3.05274043
],
[
9.48340897,
10.20012488,
11.26084289
],
[
2.95164027,
7.51518575,
6.66636184
],
[
2.25101709,
1.10937062,
0.2274668
],
[
2.71899417,
4.31477811,
8.70043661
],
[
3.48578998,
4.19651311,
0.45210461
],
[
7.21058103,
8.00586816,
0.58175433
],
[
7.55181442,
11.03142095,
2.39864431
],
[
3.4692895,
8.67997895,
3.35945744
],
[
8.27220948,
4.08118451,
4.69724382
],
[
0.83069617,
5.16944965,
8.25136129
],
[
7.4914696,
7.65043624,
4.94906439
],
[
6.10528168,
0.49220487,
6.87172922
],
[
10.75189883,
10.0508134,
5.11652966
],
[
3.21995713,
8.91560959,
1.39728057
],
[
0.38246616,
4.80411626,
3.06268177
],
[
10.87979712,
1.65108382,
3.73619322
],
[
3.5929485,
6.28481666,
8.17178377
],
[
9.65224761,
7.74441566,
6.46541605
],
[
8.08778229,
9.81530092,
7.84692475
],
[
1.19423813,
6.4960754,
5.91491123
],
[
8.42767857,
8.64193432,
10.36032892
],
[
9.30958363,
1.24772404,
7.08354979
],
[
1.88957993,
8.91228505,
7.75105681
],
[
3.64899216,
6.37145295,
0.07268927
],
[
2.88120423,
0.07939591,
6.73606691
],
[
10.05245891,
4.21459021,
0.48837061
],
[
1.97673058,
3.75540044,
4.73000786
],
[
1.81544071,
4.38610307,
10.54474297
],
[
3.61075764,
2.24121295,
10.66592782
],
[
8.95149821,
0.54804597,
1.25620647
],
[
5.48326916,
3.68590203,
0.9980639
],
[
8.67953642,
9.34996238,
1.55150692
],
[
11.325335,
9.89701633,
11.20268558
],
[
2.7275575,
5.19395049,
2.04765686
],
[
1.65594884,
8.08959502,
10.40150232
],
[
6.50533425,
4.17069873,
5.77652654
],
[
10.24430367,
7.42363833,
3.39986303
],
[
8.44587711,
10.64001079,
4.17860325
],
[
0.93331494,
0.79407249,
9.95779507
],
[
2.95803886,
10.60534146,
10.40750245
],
[
9.90344132,
6.24960566,
8.88930634
],
[
9.66174653,
4.80928537,
5.96028053
],
[
8.41745603,
6.5446828,
1.34867725
],
[
6.25381164,
9.81283845,
1.35928919
],
[
6.52658169,
5.16122111,
3.24941668
],
[
5.0954985,
7.64142766,
3.08058269
],
[
2.30601741,
9.03643416,
5.17377335
],
[
9.02858924,
0.53999779,
9.81405852
],
[
6.50841147,
6.06277457,
11.32503749
],
[
4.62970972,
8.8122433,
6.39711483
],
[
0.09737047,
10.69658286,
8.027874
],
[
4.61084511,
4.34316951,
9.86411996
],
[
2.30687642,
1.24384922,
4.07233013
],
[
1.55710814,
2.78067281,
7.82953616
],
[
0.12377127,
6.33146711,
0.44169048
],
[
3.50450039,
0.15284471,
1.44975135
],
[
6.17927611,
1.01886053,
2.79856047
],
[
4.44513547,
1.79444966,
5.20650352
],
[
6.65703422,
7.07852355,
8.57550383
],
[
5.73841121,
0.39149944,
10.85061672
],
[
3.77819561,
6.33308214,
5.00908824
],
[
0.42114106,
1.02939452,
6.14051387
],
[
1.86501452,
7.41779863,
2.97374434
],
[
8.88746348,
4.43955827,
2.70608494
],
[
10.61476232,
3.03386959,
9.57310854
],
[
2.91761083,
2.5248844,
1.89090515
],
[
7.73992813,
2.88612556,
11.30703302
],
[
0.50619732,
2.06115545,
1.09838775
],
[
4.41652937,
10.53770415,
3.99188884
],
[
8.29909258,
2.17397478,
4.9287939
],
[
5.32194179,
8.47142163,
10.64560272
],
[
6.60614573,
2.28376096,
8.66027913
],
[
3.91314076,
3.10520565,
7.39323344
]
] |
[
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_288"
] | 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_3637035013196133323530769
|
3637035013196133323530769163464367350516857806361068051701699602670300228907563318785971076323877173745741141236103075848463165702461089741053478675976425
| 2025-04-16T18:42:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.521375
|
[
[
0.20940933,
-0.25049552,
0.46076818
],
[
-0.3048518,
0.56563486,
-0.03752267
],
[
0.90536438,
0.17646308,
-0.94389543
],
[
-0.16076319,
-0.75687334,
-0.3612236
],
[
-0.4871398,
0.243328,
0.41487753
],
[
0.95475699,
-0.15325301,
-0.58538507
],
[
0.36055273,
0.5562163,
-1.03359916
],
[
0.58254381,
-0.21839497,
0.15834523
],
[
0.98331797,
-0.53859323,
0.35685881
],
[
-0.29684424,
0.8893724,
0.17530223
],
[
1.56347307,
0.62758747,
-0.7896108
],
[
-1.09819238,
-0.05204126,
-0.59515055
],
[
0.08502915,
0.37318563,
1.19886175
],
[
-0.41909176,
0.21018671,
-0.80911553
],
[
-0.30213383,
-0.39289475,
0.24368109
],
[
0.63269587,
0.09260359,
0.10062193
],
[
-0.85874518,
0.41285557,
-0.50724905
],
[
-0.12525601,
-0.68337059,
-0.12963151
],
[
0.28674856,
0.50906977,
-1.26497258
],
[
0.30864152,
0.48464655,
0.39690947
],
[
-0.66641164,
0.6175845,
-0.18713434
],
[
0.44223125,
1.1326639,
-0.83374007
],
[
-0.12915359,
1.08818159,
0.26196015
],
[
-0.79230867,
0.48144214,
-0.03165146
],
[
-0.02742065,
0.9041273,
-0.28666934
],
[
-0.50386358,
-0.99761195,
0.38816216
],
[
-0.54607407,
-0.08301273,
-0.46908691
],
[
0.25735469,
0.23981888,
1.47087603
],
[
-0.30648461,
0.23092823,
0.27614564
],
[
0.40276548,
-0.20940432,
-0.38586663
],
[
-0.2371607,
-0.31658217,
0.01467929
],
[
0.88561271,
0.53613507,
-0.13203836
],
[
-0.72850309,
-0.23491786,
-0.79515674
],
[
0.55787226,
0.35320105,
0.64444896
],
[
-0.09737513,
0.11659281,
0.07427497
],
[
0.69522846,
-0.69496087,
-0.18126421
],
[
0.73720342,
-0.29087406,
0.7390622
],
[
-0.30611438,
-0.68763144,
-0.48308527
],
[
-0.18879072,
-0.27803837,
-0.40596339
],
[
0.92849067,
-0.97410266,
0.02141393
],
[
-0.72768805,
-0.23600934,
-0.12824787
],
[
0.58697301,
-0.58987257,
0.68720968
],
[
-0.13436156,
-0.05638243,
0.85763273
],
[
-0.53345289,
0.48645351,
1.04562627
],
[
-0.64554244,
0.02018175,
0.28507442
],
[
-0.27449673,
0.06809705,
-0.5277683
],
[
-0.0854985,
0.87853755,
-0.42548527
],
[
0.61823957,
-0.24801247,
-0.3593522
],
[
-0.15786408,
0.91849738,
0.49723416
],
[
0.32925847,
-0.3966507,
-0.37167159
],
[
-0.80394671,
0.23873883,
-0.26614664
],
[
0.52781664,
-0.77297702,
0.28114973
],
[
-0.37084454,
-0.58084261,
0.01186035
],
[
0.87988195,
-0.62250639,
-0.35125381
],
[
0.76563139,
0.04671377,
0.00032124
],
[
-0.61193351,
0.11922029,
0.55902074
],
[
0.28088046,
-0.52027146,
-0.95040367
],
[
0.2890815,
-0.45317802,
0.16563683
],
[
-0.25341725,
-0.39469027,
-0.04661096
],
[
0.08594296,
0.22462877,
-0.31815029
],
[
-0.73089101,
-0.39607313,
-0.84199896
],
[
-0.44726682,
0.12606483,
0.27056058
],
[
0.15076525,
-0.31395195,
-0.68919709
],
[
0.49639255,
-0.08545597,
0.01806773
],
[
-0.75894376,
-0.52721525,
0.0044915
],
[
-0.38905371,
0.03675413,
-0.36590492
],
[
0.19890982,
-0.34910645,
0.51861916
],
[
0.17901806,
-0.26814241,
-0.17863029
],
[
0.6785241,
-0.14279161,
0.01937294
],
[
0.12988019,
-0.04068413,
-0.17334198
],
[
0.16731054,
-0.35675575,
0.29128145
],
[
0.22672652,
0.35319069,
0.54045025
],
[
-0.35126443,
-0.34517597,
-0.46053331
],
[
-0.69679591,
0.31800267,
1.15129137
],
[
0.7223727,
1.2244229,
0.24619806
],
[
0.40369505,
-0.82205138,
0.35968233
],
[
0.07516336,
0.41580086,
0.21277149
],
[
-0.97340396,
-1.36926635,
0.04888535
],
[
-0.17151855,
0.97011845,
0.13657966
],
[
-0.0582011,
0.34710161,
0.04842127
],
[
-0.01022558,
0.80025987,
0.29706964
],
[
-0.5252245,
-0.41490538,
0.07653498
],
[
-0.52878013,
-0.30581252,
1.20610739
],
[
0.18857012,
-0.3323472,
0.7999623
],
[
-0.25097355,
-0.0353978,
0.3995549
],
[
-0.69006268,
-0.13710443,
0.96146292
],
[
0.29138172,
-0.40665424,
0.93098379
],
[
0.56853371,
0.01288706,
-0.93795672
],
[
0.48118544,
0.57299046,
-1.03781339
],
[
-1.31376393,
0.82688976,
0.43709399
],
[
0.07869445,
-0.59077326,
0.10526866
],
[
-0.5811549,
0.0744469,
-0.61543027
],
[
-0.19570095,
0.09069186,
-0.47027112
],
[
0.29265609,
-0.39045067,
-0.03269379
],
[
-0.09117154,
0.57407952,
0.3514079
],
[
0.46854904,
-0.26124317,
-0.41332276
]
] |
[
[
0.03468737584764538,
-0.0028876314820334196,
0.0009676151929029572
],
[
-0.0028876314820334196,
0.032805162288384836,
0.008293881952518378
],
[
0.0009676151929029572,
0.008293881952518378,
0.02722741136256131
]
] | true
| null | null | null | null | null | 1.860591
| 0.878905
| null |
CO_2225266580124041413321400
|
2225266580124041413321400205261832010168915502555024011114974515947417337943443049274696416601892256574921492702913212100072487437085276117918164880512628
|
7675405257447923743157831174818482243519537809869906822761671758931624726129687702475577352929961070452069565956814725869133492291056819139946106197554276
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25160194,
1.43188578,
8.43835894
],
[
1.02766325,
10.25992044,
6.44485326
],
[
1.75307074,
5.69072627,
4.19136587
],
[
2.32214118,
7.09111805,
1.03780434
],
[
0.05021926,
5.02381518,
10.18375424
],
[
9.14434258,
8.56519077,
4.87168729
],
[
7.49902551,
0.34974109,
8.07508367
],
[
5.81290789,
2.63464,
6.21938227
],
[
9.66181462,
2.44197599,
0.04064431
],
[
9.72470519,
0.68519653,
5.37159502
],
[
1.42009851,
9.92384573,
9.77430234
],
[
5.94812902,
6.49136514,
4.48986601
],
[
4.43265234,
10.62864057,
5.98076844
],
[
6.10126456,
2.67045735,
10.08944253
],
[
5.290655,
6.46484753,
9.55403513
],
[
10.86216856,
6.02724498,
7.07285073
],
[
7.21125151,
4.90755371,
1.27235063
],
[
3.94816403,
1.04982748,
3.00699034
],
[
8.4768546,
7.90004505,
8.35225514
],
[
10.19650475,
5.97428771,
1.94720203
],
[
2.40808659,
2.09167352,
5.97101132
],
[
4.21474044,
9.5677278,
0.20393985
],
[
0.59025738,
2.7760857,
3.19763338
],
[
9.55851404,
10.41246763,
11.18965694
],
[
2.9091105,
7.56797126,
6.86485524
],
[
2.71088663,
1.2284979,
11.24785764
],
[
2.94866978,
4.19446972,
8.62735953
],
[
3.53740616,
4.18852578,
0.64152972
],
[
7.28709175,
8.13995635,
0.29237856
],
[
7.46455082,
11.03708052,
2.30868711
],
[
3.43251967,
8.55343194,
3.73068763
],
[
8.5592184,
3.82287222,
4.73873195
],
[
1.10512408,
5.33827753,
8.45812878
],
[
7.57383465,
7.38540427,
4.98437566
],
[
5.98715208,
0.39219462,
6.68861773
],
[
10.51137495,
10.14473595,
5.53690325
],
[
3.52963828,
8.58130706,
1.72002312
],
[
0.13525128,
4.9295574,
3.1945829
],
[
10.24799302,
2.39202128,
4.29942838
],
[
3.51372287,
6.34121233,
8.30877991
],
[
9.8734333,
7.78742173,
6.73014574
],
[
7.85346542,
9.76597058,
7.64287716
],
[
1.14425804,
6.60897699,
5.90175717
],
[
8.63963532,
8.75449103,
10.15914498
],
[
9.42369329,
1.00993806,
7.33880356
],
[
1.75969785,
8.77788791,
8.00552272
],
[
3.80102431,
6.05578061,
11.32611719
],
[
2.76019952,
0.1258669,
6.73074836
],
[
10.04899784,
4.52332818,
0.37289609
],
[
1.71287451,
3.83927379,
5.01729265
],
[
2.02652894,
4.05891322,
10.55133009
],
[
4.00104811,
2.39722846,
10.41029258
],
[
8.85946136,
0.71390028,
1.19180092
],
[
5.48506999,
3.84575655,
0.81759717
],
[
8.50356707,
9.45063972,
1.34456655
],
[
11.32865241,
9.7245187,
11.09187521
],
[
2.72566716,
5.20205825,
2.27523151
],
[
2.43702475,
8.51072746,
10.82523048
],
[
6.62633227,
4.42861959,
5.32007683
],
[
9.9974042,
7.40679503,
3.58171763
],
[
8.50020458,
10.68739788,
4.15619815
],
[
1.14617195,
0.82536403,
10.06838282
],
[
3.25729547,
10.85106322,
10.24954642
],
[
9.93028341,
6.25106536,
8.911827
],
[
9.84961236,
4.82498428,
5.93078994
],
[
8.43189441,
6.72767228,
1.30969079
],
[
6.14850403,
9.86479067,
1.00076735
],
[
6.13849619,
5.80821349,
2.69892953
],
[
5.33540798,
8.2618622,
3.86256145
],
[
2.26839243,
9.08631772,
5.37057173
],
[
9.65322048,
0.75133154,
9.98984671
],
[
6.71823283,
6.07411658,
10.9398
],
[
4.47516852,
8.88412341,
6.89853482
],
[
0.26453437,
10.71850826,
8.2004046
],
[
4.88588356,
4.34074782,
9.33460166
],
[
1.93820376,
1.49541964,
3.92611785
],
[
1.58628105,
2.58049539,
7.86384351
],
[
0.42521822,
6.59145686,
0.47156844
],
[
3.52814426,
11.21057571,
1.35012585
],
[
5.93915194,
0.90856667,
2.63801394
],
[
4.36926169,
1.62083992,
5.02144311
],
[
6.81857006,
6.95924094,
8.30183173
],
[
6.68551558,
0.75911902,
9.77780861
],
[
3.63010829,
6.65841643,
4.87597134
],
[
0.42895108,
0.99999706,
6.11606696
],
[
1.80089844,
7.45195802,
2.97239986
],
[
8.61965963,
4.46852454,
2.72578046
],
[
10.67455369,
3.12555874,
9.71106271
],
[
2.86609468,
2.37103873,
1.73491706
],
[
7.83144689,
3.11349186,
11.06415656
],
[
11.1922897,
2.39348721,
1.43203068
],
[
4.06190717,
10.54756279,
4.03695871
],
[
7.87289209,
2.08925806,
5.45163648
],
[
5.44979214,
8.31418468,
10.4537856
],
[
6.62396519,
2.53175555,
8.03287826
],
[
3.90569928,
3.30873753,
6.98610568
]
] |
[
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_3278"
] | 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_3640218282148791857053792
|
3640218282148791857053792104769662952098240686505742659221457194738151420238405732136961071142961633955467954034491232971892306286167527951082762137889658
| 2025-04-16T17:41:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.106426
|
[
[
-0.4603512,
0.68724893,
0.01613678
],
[
-0.26271437,
-1.12281308,
0.10436281
],
[
-0.47285929,
-0.66741293,
0.09368222
],
[
0.17296462,
0.76988288,
-0.87151461
],
[
-0.02998275,
0.38808807,
0.1392813
],
[
0.78226292,
-0.59457689,
-0.29912642
],
[
0.43882513,
-0.30211654,
-1.05799825
],
[
1.48446177,
-0.36458387,
-0.48028793
],
[
-0.38801465,
1.25066448,
-0.53407497
],
[
0.72717203,
-0.18678812,
0.73175262
],
[
0.48163402,
-0.22880213,
-0.15852758
],
[
0.36814369,
1.48809008,
0.8243338
],
[
0.91875076,
1.73787365,
-1.2897757
],
[
-0.54465507,
-0.83488794,
0.29304138
],
[
-1.13091191,
-0.58231897,
-1.16548988
],
[
-0.68272994,
0.65104988,
-0.80301448
],
[
0.93709645,
-0.71017825,
1.10062778
],
[
-0.75623298,
-0.88274145,
-0.13755818
],
[
-1.14935386,
-1.23532403,
0.50047679
],
[
0.17230086,
-0.8238793,
0.33634581
],
[
0.15003215,
1.47009028,
-1.61164774
],
[
-0.44639752,
0.86995074,
0.33246773
],
[
-0.66173563,
0.40696009,
0.99345846
],
[
0.89881783,
0.26898485,
-2.30760106
],
[
-1.35831798,
0.28884377,
-0.51739374
],
[
0.88219011,
-0.58021049,
-0.74711717
],
[
0.68701867,
0.23308783,
0.17127253
],
[
0.08522437,
0.12913122,
-0.34388781
],
[
0.56324303,
-0.61466173,
1.27082239
],
[
-1.61875617,
0.07987568,
1.20166958
],
[
0.70530128,
0.3908384,
-0.17394744
],
[
-0.32723057,
-0.27136696,
-1.00326673
],
[
0.114999,
-0.69853135,
0.08852252
],
[
-1.61576073,
-0.73694132,
0.35629015
],
[
0.22649096,
0.11026288,
-0.12054228
],
[
0.2635629,
-0.89464536,
-0.0640286
],
[
-0.08031797,
-0.46255483,
0.29789151
],
[
-0.29537496,
0.16454024,
-0.87728805
],
[
0.32158371,
-0.6067023,
-0.37380936
],
[
0.51225576,
-0.58807569,
0.81839676
],
[
-0.1462608,
-0.38625968,
0.37273184
],
[
0.1803649,
0.74876827,
0.16692064
],
[
0.3002801,
0.35065536,
0.5834507
],
[
0.06582474,
-0.00089524,
0.35371084
],
[
-2.10961457,
-0.38762985,
0.57802187
],
[
0.13170461,
0.0282167,
0.36372822
],
[
1.20996346,
0.20816761,
-0.62041141
],
[
-0.46228753,
0.0814131,
1.04968256
],
[
-0.03742633,
-0.91606491,
0.48694538
],
[
0.04074587,
-1.65919895,
0.03437492
],
[
0.91757401,
0.3692496,
0.00329602
],
[
-0.42377889,
-0.68108869,
-0.23673961
],
[
0.67173777,
0.57590718,
-0.30884614
],
[
0.35339791,
0.21074322,
0.67785979
],
[
-0.13931636,
-0.04845279,
0.58553595
],
[
-0.25856975,
-0.2781999,
0.56689762
],
[
-0.11194171,
0.00781752,
0.10918869
],
[
0.19327899,
0.16234544,
0.66634016
],
[
0.64546538,
-0.37382371,
-1.04133485
],
[
0.17540486,
0.76468581,
0.26216713
],
[
-0.22096766,
0.28671454,
-0.18081348
],
[
0.19015561,
-0.46622827,
0.33754558
],
[
-0.25697365,
-0.25843014,
0.01786715
],
[
0.48007208,
-0.47576774,
0.42495207
],
[
-0.08904098,
0.34650838,
0.61104454
],
[
0.34921339,
1.21761403,
-0.62729642
],
[
1.17409385,
-0.09877005,
-0.11886452
],
[
0.34188521,
-0.78267923,
-0.58670992
],
[
-0.58184738,
0.50900954,
-0.28944702
],
[
0.22186223,
-0.84141663,
-0.81082357
],
[
-0.15165394,
-0.02463552,
0.18120339
],
[
0.53466916,
0.32235393,
0.26008123
],
[
1.09906715,
-0.93536892,
0.70929097
],
[
-0.75968465,
0.32111014,
0.59921314
],
[
0.09657416,
0.25968986,
-0.48590101
],
[
-0.3048922,
1.15187444,
0.22963769
],
[
-0.51301488,
-0.14407257,
-0.57598676
],
[
-0.83789921,
-0.75566402,
-0.3917175
],
[
-0.06691403,
0.43122859,
-0.09829567
],
[
0.05883305,
-0.64309357,
0.16139491
],
[
0.08548642,
0.79360786,
0.34205588
],
[
-0.12995096,
0.91077953,
0.41100117
],
[
-0.17692401,
0.50694173,
0.00396823
],
[
0.36712262,
0.08703638,
0.02459106
],
[
1.02314759,
0.81116315,
-0.12386058
],
[
0.20362329,
0.56224745,
-0.11663322
],
[
-0.95065367,
-0.34802282,
0.77347422
],
[
0.19117026,
0.21189919,
0.60905505
],
[
0.11469187,
0.28229993,
-0.24549963
],
[
0.50493329,
-0.14586285,
-0.57081127
],
[
-0.69689948,
0.38104227,
0.45063762
],
[
0.58530735,
-0.22341513,
-0.15268683
],
[
-1.00691085,
0.5978589,
0.42301509
],
[
-0.47093786,
0.07892904,
-0.93057176
],
[
0.01878157,
-0.23598003,
-0.0182684
],
[
-1.21817327,
-0.02686,
0.40058599
]
] |
[
[
0.03844594130280297,
0.002900729607251051,
0.005806264845729049
],
[
0.002900729607251051,
0.03866154202092324,
0.006608185197904993
],
[
0.005806264845729049,
0.006608185197904993,
0.033211003649167715
]
] | true
| null | null | null | null | null | 2.491034
| 1.004934
| null |
CO_3736474967012996902636472
|
3736474967012996902636472162048919524277699204997949245852017626610897927196058601959728368263793944628626607134991857669926197139703671504246605496607510
|
13375925939457824183390450764932976066019671486763071357037228483968767409402193850500210427054787255338139575962156289178873437714473313856876575457375791
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05889169,
1.43492006,
8.29008253
],
[
1.09129466,
10.38348585,
6.19890705
],
[
2.03278263,
5.62831494,
3.97311997
],
[
2.0796608,
7.24866214,
0.8207358
],
[
11.14245407,
5.01882044,
10.12786897
],
[
9.18366485,
8.6269716,
4.67677483
],
[
7.87754604,
0.48548271,
8.29210667
],
[
5.65076037,
2.62584656,
6.74909374
],
[
9.83713841,
2.25175147,
0.04888554
],
[
9.80352408,
0.83608179,
5.06432161
],
[
1.36044888,
9.87298658,
9.60996199
],
[
5.82771742,
6.40888748,
4.46339837
],
[
4.60985808,
10.63531446,
6.05396743
],
[
5.89626495,
2.38265072,
10.5807842
],
[
5.23468011,
6.46404223,
9.76805477
],
[
10.87412282,
6.0506277,
6.89851749
],
[
7.15527627,
4.66782324,
1.3459594
],
[
4.21983216,
1.14926491,
3.13272695
],
[
8.49285068,
7.95198244,
8.29768998
],
[
10.17521006,
5.85844407,
2.1015538
],
[
2.46149013,
2.03025059,
6.01972465
],
[
4.62503719,
10.12656063,
0.15952416
],
[
1.09525921,
2.66722345,
3.01581561
],
[
9.3617211,
10.25013748,
11.32245276
],
[
2.91506372,
7.52764384,
6.65459508
],
[
2.27283135,
1.22020467,
0.21727371
],
[
2.68667764,
4.35006626,
8.62944405
],
[
3.47045214,
4.21275414,
0.52975384
],
[
7.14487348,
8.03584128,
0.51922665
],
[
7.53064175,
11.04905427,
2.32124626
],
[
3.41920892,
8.63385691,
3.4175113
],
[
8.28934633,
4.0853377,
4.76856595
],
[
0.8673151,
5.34746069,
8.27972143
],
[
7.53461627,
7.59340497,
4.78242652
],
[
6.08253625,
0.40494569,
7.02824516
],
[
10.61704806,
10.26074477,
5.23112795
],
[
3.28754334,
8.90905783,
1.38912001
],
[
0.38002872,
4.69758223,
3.12282299
],
[
10.77322592,
1.98370584,
3.83494408
],
[
3.5095144,
6.29333105,
8.0667611
],
[
9.72791485,
7.83117317,
6.51913818
],
[
8.00809589,
9.85912714,
7.91431089
],
[
1.14741378,
6.47033602,
5.73693599
],
[
8.35734947,
8.65967424,
10.31244333
],
[
9.53895855,
1.13903954,
7.18921904
],
[
1.75278535,
8.8633381,
7.61115634
],
[
3.3962659,
6.1698514,
11.21194466
],
[
2.91626341,
0.0937262,
6.57781664
],
[
9.9671782,
4.36585682,
0.27578167
],
[
2.13211628,
3.76869567,
4.82523953
],
[
1.61755571,
4.12690288,
10.47229004
],
[
3.74650595,
2.32245591,
10.77026528
],
[
8.95540045,
0.54052643,
1.212027
],
[
5.38031435,
3.72164699,
0.84760134
],
[
8.54689887,
9.26849894,
1.49223195
],
[
11.21026891,
10.04877363,
10.96008409
],
[
2.96436098,
5.17152092,
2.211128
],
[
1.69223875,
8.09798897,
10.34816688
],
[
6.55589351,
4.26999681,
6.04770853
],
[
10.01738556,
7.28718896,
3.46912149
],
[
8.42747384,
10.59074118,
4.06770677
],
[
0.98226959,
0.98389584,
9.98179332
],
[
3.02466614,
10.77456983,
10.35367723
],
[
9.90111514,
6.46535102,
8.76399777
],
[
9.81776499,
4.74685105,
5.82659126
],
[
8.21533661,
6.42503798,
1.43980865
],
[
6.09415788,
9.7357958,
1.51997644
],
[
6.51377103,
4.99610389,
3.3640348
],
[
5.19841206,
7.62073774,
3.14742591
],
[
2.23881267,
9.20514285,
5.05651782
],
[
9.08307067,
0.58236216,
9.95842941
],
[
6.37219073,
5.98985927,
11.27429163
],
[
4.45830585,
8.7658642,
6.36550969
],
[
0.31269539,
10.73467678,
8.05104826
],
[
4.51356154,
4.45692885,
9.77734104
],
[
2.22485342,
1.15038235,
4.01876401
],
[
1.69819798,
2.66267599,
7.90047377
],
[
0.23742865,
6.3977775,
0.59601698
],
[
3.62838325,
0.11539159,
1.44795165
],
[
6.16359647,
1.17805092,
2.60838251
],
[
4.56466654,
1.63522732,
5.21108473
],
[
6.84006686,
6.81127994,
8.49080309
],
[
5.91781001,
0.35809902,
10.73410135
],
[
3.73007413,
6.4780383,
4.95409403
],
[
0.48169943,
1.09317299,
6.17258771
],
[
1.83887034,
7.41303682,
2.93715895
],
[
8.95156472,
4.35705795,
2.76353743
],
[
10.43912505,
2.97302537,
9.50654833
],
[
2.87916491,
2.50704795,
1.89149078
],
[
7.69615301,
2.93589548,
0.25699852
],
[
0.42178639,
1.95023416,
1.05971195
],
[
4.30828933,
10.55497798,
4.03012631
],
[
8.32487603,
2.16109081,
4.83631134
],
[
5.4270202,
8.3294142,
10.75546016
],
[
6.62024898,
2.33993299,
8.65213964
],
[
3.96204805,
3.35908175,
7.18319977
]
] |
[
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_236"
] | 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_3642790252275054667623201
|
3642790252275054667623201867644070725605031334530323901822459067322201705816583288702937313305065269316016057092402533894913650360706102929618426522644673
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.80458
|
[
[
0.01516027,
0.47031737,
-1.59516164
],
[
-0.47445037,
0.46120563,
1.55586301
],
[
0.64462142,
0.56289379,
0.72054957
],
[
-0.15821825,
0.20489967,
0.15290066
],
[
-0.06025494,
0.90989828,
-1.06211623
],
[
1.05989045,
0.08586469,
-0.25518971
],
[
0.11594365,
-0.06615327,
0.28636799
],
[
-0.71186359,
-0.24778216,
-1.09533436
],
[
0.6934563,
0.34344862,
-0.72997704
],
[
0.6975693,
-0.0008926,
-0.8373358
],
[
0.21100259,
0.13786722,
-0.02191739
],
[
-0.57536056,
-0.17565672,
1.05502409
],
[
-0.05850795,
-0.61252833,
-0.01392547
],
[
-1.4465668,
0.19079392,
-0.51605429
],
[
-0.55114779,
-1.77880863,
-0.49806796
],
[
0.52591768,
0.02782527,
0.49911907
],
[
0.62016977,
-0.05504835,
0.56049808
],
[
-0.28671227,
-0.03784413,
0.07053854
],
[
0.07677018,
-0.28557671,
0.17634684
],
[
0.42079105,
-0.69311147,
-0.08007659
],
[
-0.63555351,
0.18516255,
0.23734813
],
[
-0.13185215,
0.26259417,
-0.43996453
],
[
1.81783749,
0.04258504,
0.71817278
],
[
0.28156386,
0.56395035,
-2.02142887
],
[
-0.22303105,
-0.45594544,
-0.08768077
],
[
0.86010389,
0.68881291,
0.99967923
],
[
-1.76773131,
0.0772568,
-0.33404969
],
[
-0.26424172,
-1.4792244,
0.18077352
],
[
0.36990058,
-0.9313736,
-0.84072626
],
[
-1.83638296,
-0.05625575,
0.92129268
],
[
-1.06558244,
-0.8462189,
0.91197295
],
[
0.29103136,
0.71669507,
-0.38438218
],
[
-0.18334507,
-0.1442695,
-0.05121519
],
[
0.02104858,
-0.20336616,
-0.31348952
],
[
0.98621126,
0.68963729,
0.79577442
],
[
0.3151784,
0.00847804,
0.28837105
],
[
-0.34900263,
-0.97048415,
0.12430599
],
[
-0.77746627,
-0.33773235,
-0.42732756
],
[
-1.57551341,
-0.88809951,
0.69559821
],
[
-0.02268447,
-0.19808588,
-0.28774835
],
[
-0.52214006,
0.34775577,
-0.53821957
],
[
-0.055514,
-0.88443909,
-0.14243548
],
[
-0.39543841,
0.38287402,
-0.12159321
],
[
-0.39897143,
0.26363469,
1.14091635
],
[
-0.32950611,
0.07761958,
0.07892858
],
[
0.48012464,
-0.01685124,
1.06418012
],
[
-0.07002442,
0.23496132,
0.21626708
],
[
-0.13976031,
0.2686519,
0.17620442
],
[
0.16022847,
0.00578098,
-0.20253008
],
[
-0.042317,
0.09941792,
-0.19733348
],
[
1.29297931,
0.29927922,
-0.00462992
],
[
0.87627934,
0.11768836,
-0.20954563
],
[
0.38427441,
-0.01901204,
-0.20493345
],
[
0.0808651,
0.07000806,
-0.6060549
],
[
-0.41248187,
-0.18429022,
0.56287563
],
[
0.04691856,
-0.52016648,
0.38747107
],
[
0.41853045,
0.46609503,
0.41828968
],
[
-0.04031343,
0.29054873,
-0.13159353
],
[
-0.25448804,
-0.01223629,
-0.88552193
],
[
-0.70177855,
0.48278735,
1.06151601
],
[
-0.51020223,
-0.33896341,
-0.86851395
],
[
0.58751943,
-0.4714642,
0.49427202
],
[
-0.13062234,
0.19796608,
0.05995436
],
[
-0.43785024,
-0.22288865,
0.10336601
],
[
-0.04441236,
-0.19832663,
0.31396633
],
[
-1.08352885,
0.13213979,
-0.18632479
],
[
0.55958186,
0.2641233,
-0.01337942
],
[
0.40065466,
0.50944312,
-0.30785384
],
[
-0.19127462,
-0.64655903,
-0.44734001
],
[
0.25688904,
-0.34580693,
-1.26604296
],
[
-1.3229948,
0.82638466,
0.88594819
],
[
-0.15367132,
-0.16394117,
0.11684821
],
[
0.69672259,
0.24454569,
0.26785535
],
[
-0.04575457,
0.41747024,
0.21676397
],
[
0.08023359,
-0.03293475,
0.87933787
],
[
0.11527114,
0.33626774,
0.34813701
],
[
0.74208458,
-0.7283774,
-0.28453067
],
[
0.5517159,
0.86933926,
0.64153948
],
[
-0.71171777,
-0.64371989,
-0.79826939
],
[
1.68619107,
-0.68679925,
-0.21625156
],
[
0.50442167,
0.50212369,
0.91361169
],
[
0.41257086,
0.65623568,
-0.09206321
],
[
-0.36675015,
0.04561962,
-0.05630937
],
[
1.20979273,
0.70903524,
-0.09632098
],
[
0.25875466,
-0.17880321,
-0.31508663
],
[
0.72873435,
0.08993999,
-0.83106647
],
[
-0.54087175,
0.26186772,
-0.00657857
],
[
-1.02857259,
-0.91176964,
0.20668773
],
[
-0.54168442,
0.63906864,
-0.85060313
],
[
0.78726648,
-0.73761005,
0.42957824
],
[
-0.86301677,
-0.34574418,
-0.97655529
],
[
-0.03019076,
0.57875831,
-0.39361654
],
[
-0.08726855,
-0.29009739,
1.01358636
],
[
0.32269701,
1.61046248,
0.74771954
],
[
0.51612928,
0.30742206,
-0.04414667
],
[
0.40855932,
-0.11412905,
-0.43644462
]
] |
[
[
0.02040931446351561,
-0.005410195279014772,
0.0016305476163393036
],
[
-0.005410195279014772,
0.01975197231638446,
0.007685531370350153
],
[
0.0016305476163393036,
0.007685531370350153,
0.024514398643757818
]
] | true
| null | null | null | null | null | 2.117426
| 0.943567
| null |
CO_1153375570567447446613600
|
1153375570567447446613600806729540234172046570040122952548762806602507314853818004005460606224207852380072913899122422153427092553544128374878355919269126
|
3523303418509916066720429631893697084630689798450030553681855172057453493321463809759236624957528636594218107760987106339924778433431339697186573521169303
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20847213,
1.62121448,
8.93277749
],
[
1.04401746,
10.38049145,
6.1910823
],
[
1.88372278,
5.58112158,
4.07647119
],
[
2.23250721,
6.9563911,
1.02217601
],
[
10.89237734,
5.31756121,
10.32241322
],
[
9.10923264,
8.63159746,
4.92845174
],
[
7.48222673,
0.14364364,
7.78178935
],
[
5.81710639,
2.52179302,
6.1571452
],
[
9.66595841,
2.5668792,
0.28744623
],
[
9.69392314,
0.75890511,
5.38530978
],
[
1.37247509,
9.8701543,
9.57848623
],
[
5.94801018,
6.39159122,
4.62072029
],
[
4.43655413,
10.18487598,
5.96079943
],
[
6.26236919,
2.77553214,
9.92042488
],
[
5.30318651,
6.57694381,
9.50388918
],
[
10.92272592,
5.95586552,
7.14216866
],
[
7.29932245,
5.04439984,
1.15525428
],
[
3.90498042,
0.97147842,
3.00629301
],
[
8.38764492,
7.85147776,
8.16847237
],
[
10.09770222,
6.13391361,
2.25890574
],
[
2.43281696,
2.0859061,
5.89336288
],
[
4.1726098,
9.49164816,
0.23469426
],
[
0.4664647,
2.81822631,
3.31698997
],
[
9.21972137,
10.6301551,
10.90222374
],
[
2.67175878,
7.54515785,
7.00343072
],
[
3.06496558,
1.12393158,
11.09623584
],
[
3.10286678,
4.15756892,
8.65616117
],
[
3.71810854,
4.19306259,
0.70314333
],
[
7.27353028,
8.27428324,
0.37198689
],
[
7.52607413,
11.11949303,
2.31249305
],
[
3.51798516,
8.46496899,
3.69570753
],
[
8.53656711,
3.88440007,
4.86510392
],
[
0.94409241,
5.49028963,
8.78413978
],
[
7.59352541,
7.38662061,
5.10479236
],
[
5.8164827,
0.17588562,
6.40094286
],
[
10.53806239,
10.14109191,
5.38439174
],
[
3.82745842,
8.22506087,
1.74754339
],
[
0.13532854,
4.94782063,
3.31496697
],
[
10.15049113,
2.5352029,
4.29459077
],
[
3.61388335,
6.17737071,
8.26494667
],
[
9.89477183,
7.63006548,
6.66727466
],
[
8.04415468,
9.63913841,
7.23337404
],
[
1.29608536,
6.18173145,
6.03465213
],
[
8.37398205,
8.71001223,
9.97929742
],
[
9.2408937,
0.94324099,
7.27235994
],
[
1.21347016,
8.67982521,
7.75951432
],
[
3.56849887,
5.98079881,
11.07107506
],
[
2.85186307,
0.08799062,
6.32998577
],
[
9.54335,
4.7248971,
0.60801611
],
[
1.87480937,
3.67266107,
4.7811618
],
[
2.60224904,
3.28863641,
10.45852056
],
[
4.80799278,
1.59643981,
10.39661917
],
[
8.60479956,
0.97984768,
1.1549451
],
[
5.64146413,
3.93128572,
0.94242005
],
[
8.62059431,
9.67457204,
1.18517245
],
[
10.95462234,
9.85025134,
10.40817475
],
[
2.55993713,
5.05747505,
2.06478589
],
[
2.2202441,
8.48922658,
11.03042214
],
[
6.58432252,
4.46265356,
5.64737215
],
[
10.10514698,
7.67413188,
3.50442686
],
[
8.47152722,
10.7415852,
4.14468404
],
[
1.29930125,
0.7723082,
10.23963941
],
[
3.3069589,
10.59307393,
10.06338003
],
[
9.80578251,
6.35219441,
8.92590623
],
[
9.78063952,
4.70653949,
6.16320299
],
[
8.44689768,
6.95950163,
1.42148774
],
[
6.07889652,
9.66968243,
1.25523632
],
[
6.1196181,
5.7892008,
2.83552132
],
[
5.21371749,
8.48742632,
4.82764854
],
[
2.33971139,
8.93524677,
5.47224698
],
[
10.11862179,
1.04598053,
10.24804797
],
[
6.70575764,
6.2875464,
11.0374553
],
[
4.08671447,
8.84889451,
7.39647324
],
[
0.60221527,
11.06172229,
8.05258772
],
[
5.13511681,
4.32042453,
9.28920064
],
[
1.85737523,
1.34084638,
3.65234661
],
[
1.47348359,
2.88698592,
7.84100393
],
[
0.28132329,
6.27366668,
0.61675437
],
[
3.65630799,
11.15924219,
1.28599084
],
[
5.86969432,
0.85281894,
2.71356131
],
[
4.29120142,
1.96003275,
4.80797568
],
[
6.74185404,
6.76444505,
8.17966336
],
[
7.69224171,
11.327156,
9.7100154
],
[
3.68942393,
6.37584213,
4.74771685
],
[
0.37682008,
1.08135456,
5.8770404
],
[
1.71056566,
7.40046045,
3.08486276
],
[
8.69299264,
4.71124771,
3.04663743
],
[
10.99911814,
3.39487611,
10.0350455
],
[
3.41723565,
2.2980175,
1.54713847
],
[
7.78221217,
3.40975656,
10.97259905
],
[
11.2482621,
2.55792069,
1.50810817
],
[
3.80550844,
10.41081488,
3.95501059
],
[
7.68445083,
2.09448506,
5.12620702
],
[
5.35400895,
8.29141398,
10.38478852
],
[
6.55254098,
2.1053117,
8.0239482
],
[
3.93843013,
3.09429575,
7.12024258
]
] |
[
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_5646"
] | 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_3628927854687271457538471
|
362892785468727145753847192352832666409493377071168104899071893907808133761433955632573303590377218718832813154528573423881030113613561312186537045560507
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.363712
|
[
[
0.78226762,
-0.23861124,
1.20764873
],
[
0.80454514,
0.33190803,
-0.57391287
],
[
0.58585636,
-0.47479138,
-0.41244228
],
[
0.48383138,
0.18835256,
-0.60559124
],
[
-0.17238861,
-0.59799232,
0.54549954
],
[
-0.86049796,
0.65234471,
-0.26210925
],
[
-1.26458443,
-0.19019758,
0.94810615
],
[
-0.4676,
1.80073868,
0.91488732
],
[
0.21067572,
0.37746849,
-0.31082003
],
[
-1.93623776,
-0.14964264,
-0.15474927
],
[
-0.86346092,
-0.2014698,
0.79653521
],
[
-0.83895522,
-0.18950778,
-0.18137383
],
[
-1.33420283,
-0.96256484,
0.43118641
],
[
1.25370725,
0.1154341,
-0.10465183
],
[
-0.06785105,
-1.55600845,
0.49464722
],
[
-0.09025877,
0.12139048,
-0.6830549
],
[
-0.05912128,
0.31072677,
0.49606303
],
[
0.96822807,
-0.14301433,
0.32634798
],
[
0.43256658,
0.28570669,
-1.40952113
],
[
0.01344277,
1.44477013,
-0.04037373
],
[
0.09447377,
-0.02312081,
-0.587169
],
[
-0.63252978,
0.66644971,
-0.7671414
],
[
0.20235604,
0.47604026,
0.7127298
],
[
0.51352749,
-0.89921397,
0.93072818
],
[
-0.50086781,
-0.70740179,
0.7245911
],
[
0.29863051,
-0.50091326,
0.15980505
],
[
1.24783191,
0.69379165,
-0.02432204
],
[
1.04604373,
1.56332567,
-0.19761748
],
[
-0.29909818,
-0.11878882,
-0.04652841
],
[
-0.45652147,
0.17199907,
1.02508967
],
[
1.16280782,
-0.69777461,
-0.07291584
],
[
0.43798395,
1.46599297,
-0.00004591
],
[
0.61513739,
-0.43416349,
0.28222333
],
[
0.34529065,
0.28837706,
-0.40082033
],
[
0.44766719,
0.28181553,
-0.4564975
],
[
-1.01154558,
0.54181229,
-0.13773487
],
[
0.02612646,
0.83653449,
0.27675672
],
[
-0.48266161,
0.22043244,
0.51056758
],
[
0.77185238,
0.31047068,
-1.04353629
],
[
-0.96418509,
-0.1844181,
-0.95548319
],
[
0.55454125,
0.20641277,
0.53804745
],
[
0.87412097,
0.29599841,
0.05957304
],
[
0.40610524,
-0.43386323,
-0.03673174
],
[
0.34979013,
0.02632319,
0.65462662
],
[
0.51734693,
0.09205579,
-0.31959059
],
[
0.08150752,
0.15138938,
0.07911617
],
[
-0.49898091,
0.19421228,
-0.44436632
],
[
-0.06589117,
-0.02790725,
-0.4252405
],
[
0.11372736,
-0.58710947,
-0.74479512
],
[
-0.28872276,
0.37083151,
0.27868037
],
[
-0.90140929,
-0.09425207,
0.17528986
],
[
-0.76497765,
-0.48185418,
-0.44340634
],
[
1.20208826,
1.36871277,
-1.04225989
],
[
-0.1017796,
-0.49656016,
-0.67507832
],
[
0.40456437,
-0.77255856,
-0.63474273
],
[
0.29513256,
-0.17775158,
-0.86319068
],
[
-0.25161725,
0.36230328,
0.05735497
],
[
-0.24812725,
-0.28345638,
1.14074131
],
[
-0.50710986,
-1.09216162,
-0.36562538
],
[
0.15908074,
-0.95217107,
-0.82789816
],
[
0.12581246,
-0.02806058,
1.07419934
],
[
0.37036544,
0.31636838,
-0.14320376
],
[
0.06552341,
0.84972688,
0.18983659
],
[
-0.13837988,
0.00112867,
0.73348168
],
[
0.07694713,
-0.26653175,
0.1060274
],
[
-0.03006596,
0.15510516,
-0.24851719
],
[
-0.38872565,
-0.82409582,
0.6356814
],
[
-0.3343113,
-0.29774095,
0.23499263
],
[
-0.26891238,
0.27232717,
0.33826024
],
[
0.19413963,
-0.35660884,
-1.07187514
],
[
-0.15726115,
0.36280224,
-0.40755998
],
[
-0.03147588,
0.20850405,
-0.07553653
],
[
0.98393134,
0.93526237,
-0.02747874
],
[
-0.27654449,
0.37791378,
0.13594194
],
[
-0.25073733,
-0.1021463,
-0.26164916
],
[
0.73915123,
-0.15773191,
0.69273568
],
[
-0.68846713,
0.45470086,
0.15854514
],
[
0.15534289,
0.21745899,
-0.11456748
],
[
0.05378086,
-0.86042157,
-0.55728865
],
[
-0.74451251,
0.56395323,
-0.01086707
],
[
-0.05530065,
0.79807908,
0.65716687
],
[
0.35305631,
0.37895862,
0.03831068
],
[
-0.56278823,
0.1282981,
-0.4290666
],
[
-0.21233369,
-0.32219746,
0.13011418
],
[
0.2033136,
-0.17324406,
0.0766102
],
[
-0.61237532,
-0.72933987,
1.14394449
],
[
-0.48237227,
-1.06402668,
0.37285516
],
[
-0.3099923,
0.55435069,
-0.01682553
],
[
-0.16164294,
-0.30140564,
0.19006757
],
[
-0.01628749,
0.0805578,
-0.07336124
],
[
-0.26186388,
-0.42420084,
0.19420776
],
[
-0.51511473,
-0.74288053,
-0.65471182
],
[
-0.00390875,
-1.57510043,
0.47400161
],
[
0.22584092,
0.13721106,
-0.03643174
],
[
0.11859576,
-0.1766034,
0.1295486
],
[
1.04982882,
-0.91621004,
-1.13687606
]
] |
[
[
0.04161909925180704,
-0.0029615613899238846,
0.0068070171280831615
],
[
-0.0029615613899238846,
0.04106953525956731,
0.0060810759647304926
],
[
0.0068070171280831615,
0.0060810759647304926,
0.028954338914792387
]
] | true
| null | null | null | null | null | 2.098737
| 0.931334
| null |
CO_3529618847797658789329911
|
3529618847797658789329911352234284986875653977254841058252851370986335287495217296233411198889842801837768622854874354498509529348020967063583628550376399
|
12134725578421487035668445986241441726973193824394939598414851053543526355063673440414204085238274946976362910999245803541774417291196040297126728705752013
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22921905,
1.40079964,
8.28358594
],
[
1.16155793,
10.24908225,
6.45802975
],
[
1.96608601,
5.68382453,
4.04358944
],
[
2.2044012,
7.15519527,
0.80733566
],
[
11.15047947,
5.14810659,
10.14721995
],
[
9.34571595,
8.49353396,
4.82438755
],
[
7.84130881,
0.33419015,
8.13555549
],
[
5.73185492,
2.54737741,
6.60201294
],
[
9.63106713,
2.3640101,
0.01659473
],
[
10.01806092,
0.62334092,
5.10687235
],
[
1.41233834,
9.78625569,
9.65513155
],
[
5.91900721,
6.65361406,
4.45099851
],
[
4.69498889,
10.77968648,
5.95176196
],
[
5.74270443,
2.43084664,
10.50366859
],
[
5.06533028,
6.58921678,
9.80583973
],
[
10.76039509,
6.03816905,
6.9260355
],
[
7.28973222,
4.74337616,
1.26513076
],
[
4.02986584,
1.1980401,
3.03637251
],
[
8.24214731,
7.74962453,
8.50889253
],
[
10.23192274,
5.72031747,
2.12403355
],
[
2.45626743,
2.11545527,
6.01160487
],
[
4.69983284,
10.11852005,
0.22147958
],
[
0.93391938,
2.63524307,
2.9041937
],
[
9.39346231,
10.3436337,
11.11153957
],
[
3.05950972,
7.64119835,
6.62366473
],
[
2.19325258,
1.20477541,
0.1122183
],
[
2.663737,
4.30877968,
8.64027442
],
[
3.53478281,
4.16992855,
0.63163256
],
[
7.31089638,
8.05356795,
0.63836526
],
[
7.62575096,
11.04285609,
2.34060653
],
[
3.3717781,
8.83736114,
3.33590828
],
[
8.211784,
4.02198512,
4.69571444
],
[
0.78514628,
5.21890088,
8.26234813
],
[
7.43037579,
7.74061527,
4.97950995
],
[
6.20274551,
0.43130106,
6.81029983
],
[
10.88387621,
9.92288985,
5.33047022
],
[
3.40372732,
8.80723813,
1.29324753
],
[
0.43035311,
4.65012976,
2.97487809
],
[
10.70174699,
1.79578915,
3.80058643
],
[
3.64217947,
6.35149526,
8.31337801
],
[
9.46127069,
7.64576857,
6.68923145
],
[
7.69543506,
9.70876723,
8.04093743
],
[
1.06867442,
6.57770301,
5.81492658
],
[
8.39818265,
8.60533556,
10.33356433
],
[
9.37293848,
0.95761468,
7.12534303
],
[
1.83267205,
8.82437827,
7.77841881
],
[
3.84698219,
6.23015577,
0.17765949
],
[
2.98342771,
0.12436482,
6.75678956
],
[
9.84894901,
4.43442338,
0.37961179
],
[
2.12743162,
3.72146129,
4.77263088
],
[
1.90693035,
4.38564366,
10.49791579
],
[
3.71321112,
2.29580903,
10.8088151
],
[
8.85953851,
0.6000784,
1.10193923
],
[
5.45992337,
3.79134854,
1.15643879
],
[
8.68329046,
9.43207659,
1.46266579
],
[
11.2491645,
9.96826878,
11.19015068
],
[
2.86111988,
5.20801284,
2.25366141
],
[
1.85870713,
7.99724127,
10.31810595
],
[
6.59493242,
4.27455695,
5.9402423
],
[
10.19297808,
7.24398757,
3.69523576
],
[
8.7281837,
10.55883444,
3.98968967
],
[
0.9332251,
0.79769478,
9.93675994
],
[
3.04767227,
10.62479214,
10.37016252
],
[
9.88280556,
6.28979033,
8.87079748
],
[
9.66949957,
4.82656022,
5.84249818
],
[
8.4316617,
6.62378301,
1.54496875
],
[
6.33192992,
9.80809306,
1.35257167
],
[
6.68679458,
5.28071287,
3.28086978
],
[
5.13699094,
7.8869737,
3.17366775
],
[
2.35285095,
9.11755737,
5.247099
],
[
9.11421096,
0.60536216,
9.82567154
],
[
6.61176689,
6.12681485,
11.27852696
],
[
4.60698966,
8.81639977,
6.51329564
],
[
0.12243257,
10.6128636,
8.1682553
],
[
4.63332475,
4.39981398,
9.88362831
],
[
2.09089586,
1.27023597,
3.92433979
],
[
1.6085537,
2.58382775,
7.8607536
],
[
0.24266177,
6.25461004,
0.52562569
],
[
3.41412637,
0.16072736,
1.47108535
],
[
6.08124876,
0.88604069,
2.76332625
],
[
4.50187216,
1.65125217,
5.16044424
],
[
6.63065404,
6.7317917,
8.50749038
],
[
5.84747808,
0.49176619,
10.90429761
],
[
3.74914743,
6.52433425,
4.9732523
],
[
0.49243951,
1.0314872,
6.20699035
],
[
1.89323836,
7.56426242,
2.82005241
],
[
8.92976428,
4.35455797,
2.7398998
],
[
10.56613045,
2.95005855,
9.619558
],
[
2.79843438,
2.59202083,
1.82279721
],
[
7.65978255,
3.00622662,
0.0168808
],
[
0.33981369,
2.12009279,
0.98016706
],
[
4.28922204,
10.65621499,
4.01616501
],
[
8.36782874,
2.18162574,
4.9138202
],
[
5.43063285,
8.45136662,
10.63769401
],
[
6.4928841,
2.20633832,
8.548404
],
[
3.90510584,
3.29264979,
7.2813991
]
] |
[
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_392"
] | 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_3633130396146672738346942
|
3633130396146672738346942555094268958219601270854902167688826121033423016177571510475887274789894575445595175460523091796409827517822629104518461722759111
| 2025-04-17T18:16:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.769687
|
[
[
0.57202457,
0.37237261,
-0.09370314
],
[
0.71706269,
-0.69151093,
-0.86816578
],
[
-0.64907891,
0.31503982,
0.68054367
],
[
-1.61285982,
1.32780277,
-0.00338935
],
[
-0.28033488,
0.13998032,
1.60777554
],
[
0.70949023,
-0.34068125,
0.92899067
],
[
-0.74840155,
0.83349157,
0.43939483
],
[
0.5409419,
-1.18874543,
-0.41415039
],
[
0.22304133,
0.05298646,
0.1384437
],
[
-0.35859572,
0.19277756,
0.2908228
],
[
-0.47218339,
-0.45489748,
-0.31084227
],
[
0.40942073,
1.02711416,
-0.96271822
],
[
0.14666158,
1.14637132,
-0.53335578
],
[
0.88009894,
0.40202312,
0.46021096
],
[
0.58308995,
1.69360958,
-0.58329184
],
[
-0.6479401,
0.47457651,
-2.17040114
],
[
0.33001048,
-0.53439938,
0.63920198
],
[
-1.71040171,
-0.64009771,
-0.29966532
],
[
-0.06543376,
-0.78850916,
-1.6273058
],
[
0.31251896,
-0.49014478,
0.02182038
],
[
-0.6800598,
-0.47225963,
1.17560131
],
[
2.13643486,
2.68737404,
0.47019906
],
[
-1.60211328,
-0.20149104,
-1.37237087
],
[
-0.61613967,
0.0525963,
0.75653602
],
[
-0.23417523,
-0.09238909,
-0.64363653
],
[
-0.92364688,
0.29698952,
0.83137485
],
[
-0.90648349,
-1.24691965,
-0.43047731
],
[
-0.22090404,
-1.09022194,
0.63512746
],
[
0.3427192,
1.12968143,
-0.37621199
],
[
-0.97733773,
1.15286131,
-0.59900221
],
[
0.22940381,
-0.03449167,
-0.27964039
],
[
0.10599252,
0.80997024,
-0.93622245
],
[
1.16507133,
-0.76586587,
1.25568102
],
[
-0.56584346,
0.12421786,
-0.6975723
],
[
-0.01120649,
0.23006748,
-0.51774041
],
[
0.05954898,
-0.65660804,
-0.06625611
],
[
-0.20226682,
-1.13437477,
-0.58814797
],
[
-0.17538105,
1.09347392,
-0.54360133
],
[
-0.79322192,
-0.33190599,
0.27739458
],
[
-0.3620931,
-0.46368371,
0.62306712
],
[
-0.80325609,
1.12698904,
-0.46207204
],
[
0.16776315,
-0.01928597,
-0.25509958
],
[
0.92747863,
0.71023685,
-0.96162671
],
[
-0.37669667,
0.15792294,
1.03756192
],
[
-0.02985776,
0.23015339,
-0.67232965
],
[
-0.19090481,
0.23948023,
0.24283642
],
[
0.0870864,
-0.13901858,
0.16131995
],
[
-0.36046543,
0.24531314,
0.31365385
],
[
0.21548893,
0.19035587,
0.17166644
],
[
0.43966662,
0.39361548,
0.38223567
],
[
0.76121928,
0.39519885,
-0.00196623
],
[
-0.0273867,
-0.10923173,
0.31219401
],
[
-0.00841357,
-0.34621067,
-0.37936901
],
[
0.51758347,
0.35529381,
-0.47118684
],
[
0.49022528,
0.10357407,
-0.29489639
],
[
0.26881666,
0.09988504,
0.12883351
],
[
-0.04431323,
-0.07181673,
-0.519889
],
[
-1.65618611,
-1.42758679,
-0.54437876
],
[
0.0612839,
-0.14212368,
0.67956066
],
[
-0.15100643,
-0.14620615,
-0.40484087
],
[
0.43090017,
-0.61568702,
1.11064179
],
[
0.43993038,
0.00104168,
0.17729687
],
[
-0.54295442,
0.20362266,
-0.26220027
],
[
0.25303908,
-0.52686997,
0.70054182
],
[
0.26477783,
-0.80603809,
0.37997013
],
[
0.13249528,
0.41459496,
-0.21978794
],
[
0.53506395,
-1.33887103,
-0.50064427
],
[
-0.29158688,
0.6109163,
0.1584771
],
[
0.48189275,
-1.07235724,
0.33450239
],
[
0.14859847,
-0.06480298,
0.70997648
],
[
0.87744185,
0.79519454,
-0.38701046
],
[
0.02197479,
-1.16646742,
0.12886205
],
[
-0.14150347,
-1.11750802,
0.41604685
],
[
0.26596794,
-0.27254908,
1.21278375
],
[
-0.43164041,
-0.594705,
0.74352273
],
[
-0.06925437,
-0.76838289,
0.25022716
],
[
-0.29738389,
0.57915885,
0.47675055
],
[
0.24056535,
-0.06540871,
-0.30242344
],
[
0.35280892,
-0.28778233,
-0.6212426
],
[
1.07209889,
0.57934185,
0.53875867
],
[
1.30794274,
0.07717159,
0.05288397
],
[
-0.47462163,
-0.00099794,
0.32861584
],
[
0.05059769,
0.38759427,
-0.17004485
],
[
-0.27268966,
-0.82474638,
0.53091773
],
[
0.50822425,
0.26184683,
-0.08910424
],
[
0.03366773,
-1.02410455,
-0.08520351
],
[
0.00517002,
0.20970057,
-0.03579005
],
[
-0.19578933,
-0.66124877,
-0.09718501
],
[
0.36488934,
1.28345805,
-0.1193437
],
[
-1.00575656,
-0.48140785,
-0.20123368
],
[
-0.23263871,
0.2982112,
0.24422493
],
[
0.07181785,
0.24143906,
-0.49174763
],
[
0.79617354,
-0.08274461,
-0.32909655
],
[
0.11319953,
-0.3791648,
0.29871527
],
[
0.2512945,
-0.10955793,
0.08054967
],
[
-0.11375411,
0.58891033,
0.1780662
]
] |
[
[
0.025036548211501655,
-0.003804089999114285,
-0.0007890134855224571
],
[
-0.003804089999114285,
0.022870747247393613,
0.005894172213850345
],
[
-0.0007890134855224571,
0.005894172213850345,
0.024835305517148142
]
] | true
| null | null | null | null | null | 3.465172
| 0.99998
| null |
CO_3218718975500002880320501
|
321871897550000288032050192783061253819935181448360692336131672106176578708115238235824174456554685862913507340394765186316640369451093484275787927592061
|
7832350027699687026024211566504928797601449529467938939920107802434569758950834076492152932817964492144263571876673744334476364186543453206125546896225243
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25245188,
1.50007348,
8.57412117
],
[
0.88873894,
10.38850189,
6.43904516
],
[
1.92738653,
5.7265681,
4.10228954
],
[
2.3544918,
6.94675362,
1.11633421
],
[
10.95375846,
5.23490523,
10.22246403
],
[
9.01724972,
8.6671096,
4.81018551
],
[
7.5840556,
0.30820039,
7.89276888
],
[
5.77500804,
2.772234,
6.24022876
],
[
9.72037413,
2.41793672,
0.19672859
],
[
9.78632616,
0.90933765,
5.46320044
],
[
1.43656783,
9.98761909,
9.7279945
],
[
5.94238574,
6.54705952,
4.65118749
],
[
4.42648544,
10.62350533,
6.07839247
],
[
6.31755499,
2.5206263,
9.93142758
],
[
5.26424741,
6.29214688,
9.53415007
],
[
10.88650885,
5.98151676,
7.2282055
],
[
7.18737108,
4.91678548,
1.29380404
],
[
4.06470013,
0.9978441,
2.90524587
],
[
8.42563936,
7.91256138,
8.30580262
],
[
10.09616979,
6.01307862,
2.16970671
],
[
2.51592023,
2.18267588,
5.81243748
],
[
4.08071298,
9.37423458,
0.18003235
],
[
0.74389357,
2.82889977,
3.23883533
],
[
9.38059851,
10.4147562,
10.96098876
],
[
2.79602877,
7.62520566,
6.85979184
],
[
2.99117542,
1.12600353,
11.01624162
],
[
2.94664949,
4.24701538,
8.59135897
],
[
3.648765,
4.15748224,
0.63481333
],
[
7.11416133,
8.10690827,
0.35396498
],
[
7.47391118,
10.8267423,
2.17984462
],
[
3.47422534,
8.60828521,
3.80691387
],
[
8.57407529,
3.84172187,
4.8685268
],
[
0.9284489,
5.41684751,
8.62002217
],
[
7.644644,
7.37134724,
5.44057057
],
[
5.85867927,
0.43592453,
6.84309151
],
[
10.41156444,
10.31791358,
5.39984276
],
[
3.79034542,
8.30239412,
1.86264483
],
[
0.21966844,
4.85755436,
3.26783921
],
[
10.37994366,
2.48818357,
4.32559522
],
[
3.70918539,
6.23691623,
8.03367065
],
[
10.04742077,
7.72655496,
6.88009983
],
[
7.99528851,
9.74410013,
7.55600647
],
[
1.23259954,
6.21762064,
6.10875963
],
[
8.35191945,
8.78220957,
10.07743841
],
[
9.41675518,
1.13364316,
7.48511078
],
[
1.72311518,
8.84840791,
7.99497287
],
[
3.49902278,
5.99386416,
11.01465265
],
[
2.71724851,
0.12957336,
6.56415762
],
[
9.80500689,
4.6115693,
0.49871268
],
[
1.98508522,
3.78824503,
4.71473279
],
[
2.46990175,
3.40455607,
10.38913215
],
[
4.58899596,
1.75267896,
10.16834209
],
[
8.82558815,
0.67653271,
1.18068504
],
[
5.48794973,
3.77152964,
1.01618121
],
[
8.52595642,
9.37555606,
1.21232712
],
[
11.09464064,
9.62739635,
10.77007109
],
[
2.87223609,
5.1988163,
2.23676916
],
[
2.30585166,
8.63601723,
11.15043188
],
[
6.56782398,
4.40125238,
5.29201999
],
[
9.95801792,
7.51871185,
3.58239831
],
[
8.18337153,
10.35860468,
3.93341884
],
[
1.22188802,
0.74892571,
10.01853041
],
[
3.39178722,
10.6411238,
10.05230494
],
[
9.77528189,
6.31984401,
9.00916438
],
[
9.64043338,
4.93901496,
6.07482184
],
[
8.32150164,
6.70315252,
1.39619599
],
[
6.02158043,
9.71969061,
1.15233114
],
[
6.23125836,
5.70228003,
2.92443791
],
[
5.43770272,
8.41291265,
4.04159057
],
[
2.01373119,
9.00245185,
5.32135627
],
[
9.81522411,
0.85400922,
10.1207744
],
[
6.46376103,
6.20934724,
11.19786429
],
[
4.38661324,
8.86709294,
6.77791804
],
[
0.10254241,
10.78315287,
8.18328055
],
[
5.04797704,
4.31465246,
9.33271586
],
[
1.97995758,
1.44007172,
3.89640146
],
[
1.6660795,
2.68972099,
7.73566301
],
[
0.36681371,
6.35427848,
0.6527181
],
[
3.36712097,
11.13740607,
1.30441507
],
[
5.85236452,
0.71805517,
2.33840611
],
[
4.34505486,
1.84981083,
4.90213852
],
[
6.84958108,
6.77245391,
8.36033832
],
[
7.12104947,
0.54810375,
9.75976743
],
[
3.7075852,
6.74716046,
4.87854802
],
[
0.31544609,
1.09742383,
6.23972425
],
[
1.7402373,
7.49781223,
3.06055567
],
[
8.6926131,
4.51099993,
2.96265781
],
[
10.74536678,
3.27868057,
9.75992083
],
[
3.09663202,
2.26509428,
1.49164236
],
[
7.83389883,
3.23821254,
11.22368831
],
[
11.3037198,
2.32525601,
1.45268717
],
[
3.94098223,
10.59103121,
4.13258827
],
[
7.84542325,
2.02046661,
5.45837904
],
[
5.32508313,
8.27791878,
10.35011783
],
[
6.74066467,
2.59422681,
7.99108412
],
[
3.98749287,
3.29751765,
6.98568536
]
] |
[
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_3899"
] | 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_3658887866102915454945196
|
3658887866102915454945196785328684890890702671251370827697788615872367614345866259746840815944174612802216077947339624438525541341270684260304373505546170
| 2025-04-16T17:41:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.87846
|
[
[
0.33211773,
-0.62057849,
-0.08525046
],
[
0.84678009,
0.11841101,
-0.44359731
],
[
1.47323395,
-0.4593774,
0.5102832
],
[
-0.41898276,
-1.32032098,
-1.83437703
],
[
0.64681699,
-0.17325307,
0.30828716
],
[
0.71916913,
0.75229908,
0.31286882
],
[
-0.05692067,
1.11776713,
0.55349972
],
[
0.29310069,
-0.12980642,
-0.29245347
],
[
0.37907797,
-0.54274279,
0.64566705
],
[
0.59389254,
-0.11911029,
0.01972017
],
[
1.04609051,
0.55383434,
0.0430428
],
[
-1.15162347,
-0.45822969,
-0.56525287
],
[
-0.33778317,
-1.64974231,
-0.07685919
],
[
-0.3912893,
0.36227743,
1.24474834
],
[
-0.29670297,
-1.12156047,
1.28996173
],
[
1.71240673,
-0.25425252,
-0.14330975
],
[
0.45030359,
0.25933994,
-0.19050692
],
[
0.17456304,
0.22973939,
0.56722629
],
[
-0.02937463,
0.13151101,
-0.16775805
],
[
-0.38988386,
-0.39710649,
-0.00366999
],
[
-0.9984523,
0.29460021,
-0.44578578
],
[
-0.02674196,
0.06714192,
0.46701481
],
[
1.30782117,
-0.42447032,
0.57354406
],
[
1.15802474,
0.74845837,
-0.28937838
],
[
0.18942891,
0.69459899,
-0.71471149
],
[
1.11369173,
0.06236686,
-0.01428704
],
[
-0.18541765,
0.49179407,
0.77821584
],
[
0.27564813,
0.53367486,
0.63597417
],
[
-1.91344012,
-1.04449989,
0.37753281
],
[
-0.19369398,
0.15065591,
1.45450207
],
[
0.79903956,
0.74554809,
1.4028897
],
[
-0.48202162,
0.07899872,
-1.5910245
],
[
-0.09175042,
0.60915168,
-0.33226282
],
[
0.33916067,
0.02670294,
0.40094706
],
[
0.17025041,
0.08974457,
0.50023448
],
[
-0.60769099,
-0.21062242,
-0.532353
],
[
0.53914379,
1.1791844,
-1.13601934
],
[
-1.48091118,
0.21988241,
-0.45936258
],
[
0.0166159,
-0.34809734,
0.43859116
],
[
-0.63909622,
0.14854824,
-0.4693737
],
[
-0.34395736,
0.57182212,
0.39262165
],
[
0.24810244,
-1.10766355,
-0.03233953
],
[
-0.65038788,
0.02638093,
0.76304526
],
[
0.70244982,
0.49336409,
-0.48380838
],
[
0.25461739,
-0.45663594,
-0.38319457
],
[
-0.61532708,
0.47835928,
0.56110669
],
[
-0.04543704,
0.18854647,
0.01783207
],
[
-0.14454258,
0.86221154,
-0.40376042
],
[
0.49039326,
0.51872156,
0.20504852
],
[
-0.21885102,
-0.71674703,
-0.0163466
],
[
-0.05727582,
-0.55129206,
0.34993067
],
[
-0.26011348,
-0.97035031,
0.59944823
],
[
-0.11639565,
-0.10896005,
-0.20657211
],
[
-0.38372627,
-0.24551833,
-0.62740163
],
[
0.91459077,
-0.39630623,
0.58607881
],
[
-0.5341889,
0.51529775,
-0.37672107
],
[
-0.06395226,
0.40318884,
-0.17209583
],
[
0.11540133,
0.15048399,
0.16079854
],
[
0.16997608,
0.48350744,
0.42488724
],
[
-0.61162945,
-0.7311644,
-0.56687929
],
[
-0.0321296,
-0.1576713,
-0.98059068
],
[
-0.51204566,
0.50283702,
-0.19136833
],
[
-0.06557136,
-1.10171535,
0.08294214
],
[
-0.55034455,
0.82771019,
0.55470333
],
[
-0.52190051,
0.03275143,
0.02320673
],
[
0.98944467,
-0.2186781,
-0.11197275
],
[
-0.51922783,
0.01601107,
-0.42832997
],
[
-0.34949472,
0.11863546,
0.72594475
],
[
0.00731312,
-0.57922097,
-0.01075834
],
[
-0.31830552,
-0.28559691,
0.07275999
],
[
-0.21834475,
-0.12403739,
0.03789661
],
[
0.50468901,
0.63721405,
-0.18020219
],
[
-0.40043288,
0.19373957,
-0.00221501
],
[
0.32799792,
-0.4704278,
-0.32338821
],
[
0.18342046,
0.801669,
-0.19451611
],
[
-0.04980595,
0.24393734,
-0.04697861
],
[
0.1422244,
-0.41221063,
0.19625179
],
[
-0.37079638,
-0.00177169,
0.00481884
],
[
-0.09190371,
0.12408427,
-0.05464619
],
[
-0.25370442,
0.01100185,
-0.13539263
],
[
-0.68774031,
-0.19724843,
0.17154875
],
[
0.19561795,
-0.18822522,
-0.71715692
],
[
-0.33038864,
0.08195424,
-0.40092343
],
[
0.08209633,
0.53460272,
0.67984272
],
[
0.19548597,
-0.25886265,
0.43271678
],
[
-0.41297332,
-0.1104404,
0.02331525
],
[
-0.3911253,
0.58177794,
0.83133502
],
[
0.63101145,
-0.15807466,
-1.49627164
],
[
0.13455839,
-0.15889076,
-0.49033305
],
[
-0.92616533,
0.00164054,
-0.77388939
],
[
-0.45825651,
0.01565154,
0.0419934
],
[
-0.71866285,
0.44775688,
-0.09668489
],
[
-0.09180435,
0.11204968,
-0.00503651
],
[
-0.12744714,
0.72777147,
-0.09832683
],
[
0.29252905,
-0.3545693,
-0.12680268
],
[
0.87501138,
-1.15683322,
-0.50210114
]
] |
[
[
0.06052341507865798,
-0.003243954482000141,
-0.0028682810561206267
],
[
-0.003243954482000141,
0.04753966400531314,
0.0025578396144326017
],
[
-0.0028682810561206267,
0.0025578396144326017,
0.038881678050510224
]
] | true
| null | null | null | null | null | 2.298637
| 0.886582
| null |
CO_1200515960818491000744301
|
12005159608184910007443011465708679619800962719896436331410061608188871279661063923059323131174932079376457432774934742683048047789842710460927685796160370
|
1790714977487319762347835363725891192594462365054262919681972687258933181585219861004880518448927175736590929679554937262695087381322243992706513973879010
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24799008,
1.50829476,
8.41337161
],
[
1.06453947,
10.30290759,
6.46557614
],
[
1.95074954,
5.70083279,
3.98497623
],
[
2.28873872,
7.12845039,
0.9702401
],
[
11.15515098,
5.07592137,
10.19151748
],
[
9.20530225,
8.493991,
4.70714108
],
[
7.60532615,
0.35138569,
8.38100184
],
[
5.89306877,
2.71659854,
6.43129665
],
[
9.55442124,
2.38450775,
0.05792981
],
[
9.66958194,
0.67358963,
5.42809084
],
[
1.29471369,
9.66888913,
9.75103892
],
[
5.86141423,
6.49540492,
4.3361538
],
[
4.6089482,
10.79723652,
5.99977014
],
[
5.77347085,
2.47116228,
10.28817146
],
[
5.17846605,
6.50631618,
9.6996296
],
[
10.87784299,
6.00769618,
6.92338461
],
[
7.15966274,
4.6749655,
1.26606805
],
[
4.14406636,
1.20126019,
2.98726061
],
[
8.49351119,
7.81629837,
8.43149889
],
[
10.17527475,
5.85976011,
2.10751144
],
[
2.5993617,
2.17921028,
5.9591665
],
[
4.66635674,
10.09653641,
0.01813782
],
[
0.77410178,
2.68317885,
3.12555002
],
[
9.39330165,
10.29965125,
11.18891825
],
[
3.09349033,
7.53777484,
6.64167645
],
[
2.15932182,
1.21181276,
0.22497294
],
[
2.76494592,
4.28432167,
8.51660603
],
[
3.50759687,
4.1807144,
0.44149697
],
[
7.31346037,
8.05155605,
0.57853719
],
[
7.56502071,
11.09922265,
2.35329416
],
[
3.39642078,
8.97135133,
3.28626978
],
[
8.73393809,
3.67695293,
4.79582847
],
[
0.86200675,
5.16062314,
8.27388331
],
[
7.48969279,
7.57251136,
4.61305177
],
[
6.15213765,
0.46432115,
6.848488
],
[
10.60609714,
10.02989316,
5.59268679
],
[
3.4416582,
8.73997107,
1.29757327
],
[
0.36047505,
4.7037216,
3.10655058
],
[
10.32852948,
2.17603846,
4.09826993
],
[
3.73235692,
6.28035338,
8.17094663
],
[
9.537437,
7.53003608,
6.54369985
],
[
8.03851913,
9.841307,
8.14548199
],
[
1.26390128,
6.54227289,
5.77689861
],
[
8.51584196,
8.48181637,
10.40910536
],
[
9.27069064,
1.13150131,
7.46245066
],
[
1.83516002,
8.75970171,
7.70872938
],
[
3.79492822,
6.20391823,
11.26220187
],
[
2.9195526,
0.14289283,
6.77583272
],
[
9.73396902,
4.44306035,
0.3818359
],
[
2.057415,
3.78681321,
4.78150112
],
[
1.82316248,
4.43433104,
10.44070778
],
[
3.59072043,
2.30326852,
10.61237926
],
[
9.02151314,
0.61594884,
1.24832088
],
[
5.42569079,
3.61276207,
0.8749247
],
[
8.53119566,
9.44151444,
1.4368445
],
[
11.24166525,
9.7935168,
11.23353289
],
[
2.74110798,
5.26968536,
2.04509207
],
[
1.73237097,
7.92338982,
10.47169037
],
[
6.77759379,
4.22258094,
5.38509429
],
[
10.3216947,
7.40663154,
3.55363722
],
[
8.46983186,
10.60707986,
4.24565436
],
[
0.91011418,
0.94082009,
10.06919447
],
[
2.92556588,
10.76315463,
10.39903112
],
[
9.97073308,
6.22181223,
8.81027581
],
[
10.0627296,
4.52968338,
5.98733448
],
[
8.26527886,
6.6245771,
1.58371808
],
[
6.21444293,
9.86316556,
1.36172867
],
[
6.13883675,
5.44767375,
2.75169023
],
[
5.07081515,
8.07138197,
3.46726049
],
[
2.42177438,
9.29965577,
5.14822102
],
[
9.13719998,
0.66359198,
10.00105685
],
[
6.55797747,
5.93505518,
11.13987909
],
[
4.66479961,
8.85429202,
6.59020029
],
[
0.1417652,
10.71376073,
8.30053698
],
[
4.59729893,
4.27256397,
9.70700865
],
[
2.13803597,
1.28664014,
4.04916437
],
[
1.58823914,
2.69485611,
7.77571501
],
[
0.22400936,
6.26908184,
0.65556057
],
[
3.59827837,
0.054465,
1.42439649
],
[
6.14989009,
1.12564824,
2.61698822
],
[
4.6115063,
1.82186762,
5.10532394
],
[
6.80896736,
6.98275497,
8.56522045
],
[
6.04051347,
0.39470887,
10.2720017
],
[
3.81235296,
6.23774566,
4.97325309
],
[
0.31650563,
1.03613062,
6.24430003
],
[
1.972995,
7.54592894,
2.99254414
],
[
8.81889284,
4.22808721,
2.79439301
],
[
10.51012224,
3.09576281,
9.7736996
],
[
2.83881278,
2.5765288,
1.89295841
],
[
7.65027456,
2.87668328,
0.0349724
],
[
0.36544464,
2.02275178,
1.25007639
],
[
4.51200735,
10.68488612,
3.9908497
],
[
8.00307191,
1.94311195,
5.3941364
],
[
5.48299226,
8.34644693,
10.64591371
],
[
6.49948299,
2.55472599,
8.41472934
],
[
3.9619019,
3.50873186,
7.02594208
]
] |
[
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_952"
] | 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_3656800841751302035507345
|
3656800841751302035507345759652596699582793977752366040626923576085067891702851829601596797095769249689262087685454713759180217913569036106691871000602203
| 2025-04-16T15:45:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.003574
|
[
[
0.00715772,
0.07703774,
0.44434157
],
[
1.97900544,
0.30532467,
0.8331918
],
[
-0.28511015,
0.40992145,
1.04791697
],
[
-0.76890317,
-0.0343391,
0.31743934
],
[
-0.89516205,
-1.00096178,
0.10578322
],
[
-1.8990963,
0.55444901,
0.56211184
],
[
-0.55668467,
-0.42290235,
-0.7168866
],
[
0.84066923,
0.2003485,
-0.74055192
],
[
1.16676841,
-0.52286681,
-1.108189
],
[
-1.05956945,
-0.08833399,
1.28312802
],
[
-0.8148014,
-0.47406238,
-1.50588904
],
[
1.03124158,
-1.52347554,
-0.03205813
],
[
0.68025449,
0.58667484,
-0.58821449
],
[
1.14544682,
0.76157554,
-0.6225877
],
[
0.36865194,
-0.95592766,
-1.61631562
],
[
0.14768857,
0.67298883,
0.00990014
],
[
0.68467835,
0.34013637,
0.74270109
],
[
-0.48919438,
0.5289439,
-0.47487093
],
[
-0.47535841,
-0.05916472,
0.14760389
],
[
-0.18638223,
-0.67939297,
-0.73470786
],
[
-0.19481273,
-0.34506355,
-0.3188508
],
[
-0.20443453,
0.38121839,
0.33173168
],
[
-1.20584496,
0.76350071,
-1.2916229
],
[
-0.21377757,
1.01080186,
0.60680313
],
[
-1.11623223,
0.43061116,
0.65329849
],
[
0.5340011,
0.10130251,
0.7493493
],
[
0.2295465,
0.71681362,
-0.75139325
],
[
1.26537349,
0.61555524,
0.18081805
],
[
0.0301632,
0.58774392,
-0.20849246
],
[
0.08653104,
0.9317613,
-0.93467637
],
[
-1.95722855,
-1.38811742,
0.08285504
],
[
-1.80513449,
0.8313417,
-1.12068651
],
[
-0.39905464,
-0.17531909,
-0.1574145
],
[
0.18387609,
0.39312149,
-0.1203501
],
[
0.61982632,
0.54306553,
0.13485456
],
[
-0.60194288,
-0.46250717,
-0.45641332
],
[
0.48410631,
0.29708726,
-0.69860073
],
[
-0.0462666,
-0.10748337,
-0.38807051
],
[
0.1367457,
0.61353571,
-1.04331398
],
[
0.59110859,
0.33605738,
0.38994636
],
[
0.35238058,
-0.60325835,
0.83010734
],
[
-0.07130504,
-0.30645774,
-0.01900374
],
[
-0.3326839,
0.11774831,
0.21738858
],
[
-0.29153177,
-0.11802102,
-0.15948349
],
[
0.17719347,
0.30345804,
-1.40224678
],
[
-0.31128297,
0.36903551,
-0.37599399
],
[
0.07941747,
0.15675219,
0.05584484
],
[
-1.23175188,
-0.31401518,
0.72642968
],
[
0.34840214,
0.62171819,
-0.05839246
],
[
0.64761182,
-0.70304776,
0.71768168
],
[
-0.42244212,
0.49174657,
0.43067735
],
[
-0.77682503,
-0.32904554,
0.48006305
],
[
-0.76114209,
-1.1612507,
0.34049663
],
[
-0.86583902,
-0.63349507,
0.09988427
],
[
0.09104134,
1.32176282,
-0.69838198
],
[
-0.32060367,
-0.32789483,
0.52973219
],
[
-0.05077571,
0.05920312,
-0.75758281
],
[
0.2053838,
0.26063667,
-0.30900441
],
[
0.05250595,
-1.22850819,
0.1139055
],
[
0.91498903,
-0.37595976,
-0.84354864
],
[
0.41020145,
-0.06607733,
1.30840928
],
[
-0.237812,
-0.21756826,
-0.91538262
],
[
1.41898672,
1.03215281,
0.19325972
],
[
-0.31701952,
0.3788598,
-0.98775727
],
[
0.51088361,
0.3017557,
0.72512714
],
[
0.7577341,
0.63491983,
0.67329261
],
[
-0.7894701,
0.00085304,
-0.21470327
],
[
0.14697158,
0.61590906,
0.24208969
],
[
0.15219596,
0.2833954,
-0.29697251
],
[
-0.04341143,
-0.08481091,
0.18301043
],
[
0.59706355,
-0.76326337,
1.1541437
],
[
-0.96661801,
-0.41465741,
-0.36050142
],
[
0.37598037,
-1.39901294,
0.46418089
],
[
0.54234276,
0.28928266,
-0.5089796
],
[
0.76633552,
0.00140075,
0.48246002
],
[
0.86159048,
-0.22859322,
0.51917911
],
[
-0.30399299,
-0.67393899,
-1.24362705
],
[
-0.590491,
-0.25125777,
0.6957338
],
[
0.280404,
0.58419704,
0.04182959
],
[
0.83092457,
-0.7404499,
-0.41392383
],
[
-0.21354841,
1.24447039,
-0.53266153
],
[
0.37029609,
0.65430346,
0.52066745
],
[
0.11328434,
-0.48175267,
0.66755191
],
[
1.07189937,
-0.47050091,
-0.62723003
],
[
-0.20620418,
0.40613394,
0.53650607
],
[
-0.08791023,
-0.24317065,
0.11636273
],
[
0.79278839,
-0.7985121,
0.38296347
],
[
-0.47998801,
-0.11100925,
0.82698312
],
[
-0.50054955,
-1.57921921,
0.9311934
],
[
-0.68565956,
-0.02828774,
0.41045507
],
[
0.64784931,
-0.23204502,
0.68842356
],
[
0.91924739,
0.31811385,
0.9386222
],
[
0.00910505,
-0.04677143,
-0.05956392
],
[
-0.55369156,
0.1070085,
0.32957149
],
[
-0.1690651,
0.17476939,
0.72602499
],
[
0.00813408,
-0.55000753,
-0.46144699
]
] |
[
[
0.04865296608876844,
0.0034354043671238174,
-0.008654524457532268
],
[
0.0034354043671238174,
0.037132169710661654,
0.004755592186955972
],
[
-0.008654524457532268,
0.004755592186955972,
0.03485149993770275
]
] | true
| null | null | null | null | null | 2.400933
| 1.048808
| null |
CO_2571252355704998054769664
|
2571252355704998054769664463116697291891685871729070887676269941846905513432836770151103400886999678963458135356106359485906616890124340296721292013050770
|
9520133472926274652809078166210724508528720325119141167607002971293824848851714360072637758519959981735622052021844984833993119966207965353739910042868555
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26461835,
1.44968054,
8.3860044
],
[
0.97663677,
10.21367899,
6.41311318
],
[
1.9902703,
5.71053553,
3.88788107
],
[
2.31464226,
7.12151093,
0.88855778
],
[
11.28966719,
5.1398052,
10.21107262
],
[
9.24225925,
8.45267756,
4.73506276
],
[
7.60403595,
0.41797445,
8.47147737
],
[
5.86066523,
2.66192654,
6.44909459
],
[
9.58152085,
2.43333177,
0.02925925
],
[
9.76441583,
0.65460923,
5.38548618
],
[
1.32893301,
9.61687936,
9.74532871
],
[
5.76211671,
6.52826719,
4.34463827
],
[
4.49474905,
10.79658881,
6.00621121
],
[
5.73431411,
2.49662771,
10.25182728
],
[
5.19927028,
6.55637343,
9.76782467
],
[
10.94090022,
5.99622218,
7.00101356
],
[
7.13034197,
4.72243201,
1.23303743
],
[
4.11786632,
1.21758777,
3.04546255
],
[
8.45048269,
7.81269693,
8.41615936
],
[
10.16340331,
5.80300348,
2.13243849
],
[
2.51399636,
2.20379631,
6.02109711
],
[
4.66417965,
10.06685729,
0.02640148
],
[
0.84365469,
2.65978197,
3.19400033
],
[
9.38957502,
10.28841437,
11.16029176
],
[
3.04352123,
7.55957516,
6.59400566
],
[
2.20582294,
1.23621809,
0.15919243
],
[
2.80403491,
4.29894993,
8.57930274
],
[
3.4649112,
4.16670518,
0.44609167
],
[
7.34193324,
7.99902534,
0.58499832
],
[
7.57849925,
11.06556901,
2.38711774
],
[
3.46030812,
9.05476707,
3.26175422
],
[
8.7512484,
3.66435866,
4.83467943
],
[
0.98361305,
5.35156006,
8.38226701
],
[
7.45031773,
7.50835052,
4.78597879
],
[
6.01289656,
0.34186332,
6.92424837
],
[
10.5853107,
10.03839349,
5.4648899
],
[
3.53743902,
8.77728733,
1.23868815
],
[
0.20952815,
4.77038026,
3.22398829
],
[
10.43057747,
2.20956974,
4.33526511
],
[
3.55049859,
6.26044294,
8.07520887
],
[
9.59551511,
7.65911671,
6.60937216
],
[
8.02305373,
9.80844802,
8.24141655
],
[
1.16876806,
6.48010878,
5.79765264
],
[
8.59752599,
8.5094112,
10.42862912
],
[
9.38633477,
0.94211336,
7.46227482
],
[
1.77385242,
8.74334762,
7.77795996
],
[
3.78797936,
6.20202177,
11.22823168
],
[
2.86097542,
0.250857,
6.65872652
],
[
9.8857117,
4.36205938,
0.48077596
],
[
2.00302953,
3.76651665,
4.64818153
],
[
1.90795103,
4.11840368,
10.44459201
],
[
3.75912797,
2.14663397,
10.57747053
],
[
8.96356645,
0.70985178,
1.20345869
],
[
5.45854422,
3.74142374,
0.6435065
],
[
8.70438371,
9.24718647,
1.55896392
],
[
11.24561665,
10.06193721,
11.09262591
],
[
2.79236491,
5.29160657,
2.08861318
],
[
1.62355663,
7.86173848,
10.52125557
],
[
6.76324412,
4.33141193,
5.50747814
],
[
10.04214414,
7.20386226,
3.60143263
],
[
8.52295839,
10.55263446,
4.01376156
],
[
0.87275589,
1.08858486,
10.1356143
],
[
2.86244249,
10.54696753,
10.44124344
],
[
10.03758842,
6.34965489,
9.056694
],
[
9.92757791,
4.6237642,
6.04561925
],
[
8.3293452,
6.46758045,
1.37725389
],
[
6.33337376,
9.8747481,
1.26271587
],
[
5.95646304,
5.41236565,
2.74126467
],
[
5.0939962,
8.11101965,
3.4771393
],
[
2.2725157,
9.23176174,
5.0925297
],
[
9.02301691,
0.74175806,
9.94009899
],
[
6.66273911,
6.15376695,
11.11004452
],
[
4.48025855,
8.95893867,
6.5601746
],
[
0.14276719,
10.64392764,
8.32601851
],
[
4.5780728,
4.36407616,
9.60370128
],
[
2.01561133,
1.29319734,
3.92777412
],
[
1.63898148,
2.71351259,
7.89179295
],
[
0.34754044,
6.21430539,
0.6378552
],
[
3.53249424,
0.05458702,
1.4186566
],
[
6.05765316,
1.13977743,
2.72772971
],
[
4.48844608,
1.62881071,
5.17836782
],
[
6.76402008,
6.82171401,
8.37553454
],
[
6.02796871,
0.49214222,
10.03830898
],
[
3.67579176,
6.3992679,
5.02622668
],
[
0.42658241,
0.93412489,
6.22372829
],
[
1.95093625,
7.59841717,
2.895254
],
[
8.55123707,
4.44874654,
2.91533031
],
[
10.59481698,
3.15569229,
9.52900464
],
[
2.90278883,
2.70348877,
1.7211197
],
[
7.68609011,
3.04404874,
11.13775185
],
[
0.21919373,
2.1394533,
1.26307105
],
[
4.17401818,
10.75122756,
3.92078991
],
[
8.02392293,
1.90223164,
5.4027634
],
[
5.55531898,
8.46419677,
10.48341521
],
[
6.61782197,
2.47221423,
8.29697622
],
[
3.99833604,
3.38258184,
7.04639736
]
] |
[
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_998"
] | 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_3657813832016839879417626
|
3657813832016839879417626911859693187909020149401557907205397031907808211414936950009448175723627578647427536122351648935698818641163466717407033771773298
| 2025-04-16T16:45:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.897572
|
[
[
0.05736745,
0.65129538,
-0.70172262
],
[
0.02592837,
0.33805208,
-1.70034513
],
[
-1.18670214,
-1.93121979,
-0.12797582
],
[
0.34879789,
0.72633009,
0.30476533
],
[
-0.33402134,
0.05393054,
0.78263271
],
[
0.12293773,
0.8262498,
0.2478849
],
[
-0.47161756,
0.40038603,
-0.22868204
],
[
-0.19712321,
-0.01008694,
0.52516266
],
[
-0.21515985,
-0.70322064,
-0.55263749
],
[
0.02629657,
0.4653351,
0.23211769
],
[
-0.01570515,
-1.35684122,
0.21379497
],
[
0.4748048,
0.31176239,
0.10928324
],
[
0.06964717,
0.91146741,
-0.16024124
],
[
1.14551294,
-0.24264446,
0.05147176
],
[
-0.12643118,
0.61493926,
0.05893389
],
[
0.21373076,
1.00313668,
-1.07045319
],
[
0.0159536,
-0.23436701,
0.52773772
],
[
0.23695584,
0.7532392,
-0.3436619
],
[
0.36489802,
0.94009848,
-0.22860457
],
[
0.25691149,
-1.02661197,
0.41375057
],
[
0.92098559,
-0.78707131,
1.30983778
],
[
-1.70599521,
0.04429745,
0.21484942
],
[
0.51974973,
-0.00381593,
0.98310562
],
[
0.63859903,
-0.9477167,
0.15146921
],
[
-0.20167752,
-0.60954132,
0.6645651
],
[
0.1096638,
0.58175048,
0.57455421
],
[
0.47083402,
0.24116077,
0.32110284
],
[
-0.1266744,
-1.0926096,
-0.52784094
],
[
0.52500001,
-0.17608865,
-1.40968914
],
[
-0.12498085,
1.48836914,
-0.8545682
],
[
1.05498205,
-0.12931198,
-0.27405565
],
[
-0.13627233,
-0.62098826,
0.3951182
],
[
1.05282192,
0.06648568,
-1.07537999
],
[
0.97767779,
0.48791108,
0.55811955
],
[
-0.26698173,
0.14857901,
0.13052914
],
[
0.5014342,
-0.80829806,
0.38008503
],
[
-0.50340161,
-0.40627388,
-0.71076983
],
[
-1.33918413,
-0.23861196,
-1.14592841
],
[
-0.14922836,
0.4078333,
-0.99737039
],
[
-0.26868947,
0.66375424,
0.3634215
],
[
0.20886144,
-0.31340675,
0.34204593
],
[
0.26564095,
-1.16397936,
0.57791749
],
[
-0.55477045,
0.37728535,
1.16790054
],
[
-0.37486432,
0.33076371,
0.03738047
],
[
0.9216612,
0.07205044,
-0.02582392
],
[
-0.28880248,
0.2634746,
-0.39628367
],
[
0.41664899,
-0.71926845,
-0.71051975
],
[
0.61886713,
-1.3854845,
0.05002818
],
[
0.72712657,
1.39267986,
0.58687413
],
[
-0.23225406,
0.70753961,
-0.34627242
],
[
0.26307248,
0.18921019,
0.41863335
],
[
-0.13925543,
0.00670108,
0.13111948
],
[
0.35954274,
-0.12433798,
0.33620688
],
[
0.50727725,
0.38201375,
-0.38826199
],
[
-0.01018957,
-0.33037511,
-0.31889141
],
[
-0.97246905,
0.03970183,
0.42700858
],
[
-1.00556132,
1.06986115,
1.09504574
],
[
0.25941711,
1.01869715,
-0.80772637
],
[
-0.06372275,
-0.83837449,
0.09220398
],
[
0.23871961,
-0.08114096,
-0.67806408
],
[
0.80868551,
-0.36938657,
1.21906658
],
[
0.28122711,
-0.14201621,
0.32454589
],
[
-0.36054945,
0.04911629,
-0.45945372
],
[
-0.5436252,
-0.40633087,
-0.59090074
],
[
-0.26628481,
-0.2577257,
-0.50087753
],
[
-0.14360837,
-0.1665813,
0.13143763
],
[
0.55304824,
-0.74734724,
0.35787563
],
[
0.48992233,
-0.36172716,
-1.08138699
],
[
-1.09743707,
-0.0935885,
-0.03706307
],
[
-0.16667355,
0.92302437,
-0.88946238
],
[
-0.04872549,
-0.6840933,
-0.24694854
],
[
0.32924925,
-0.06236681,
0.16119054
],
[
0.51288866,
-0.10060346,
0.05441055
],
[
-0.01762733,
-0.4438758,
1.1273684
],
[
-0.17469781,
0.11399005,
0.21216977
],
[
0.09527869,
-0.44946418,
-0.64263274
],
[
-0.50121516,
0.32173875,
-0.07639629
],
[
-0.43471667,
-0.7007983,
0.29489539
],
[
0.09779442,
-0.48087872,
-0.45780518
],
[
-0.41571291,
0.72191168,
0.42419623
],
[
-0.25339475,
-0.11565175,
-0.23813172
],
[
-0.79643096,
-0.27872469,
0.41848239
],
[
-0.01655688,
0.41992449,
-0.20478949
],
[
0.14704316,
0.17415718,
0.58609305
],
[
-0.38834895,
-0.39346451,
0.51559427
],
[
0.58681812,
0.42016936,
0.25588902
],
[
0.12057855,
-0.158276,
-0.52968229
],
[
0.41658992,
0.5214194,
0.16878926
],
[
-0.17332225,
0.2178123,
-0.30246725
],
[
-1.8785922,
0.48883265,
-0.16623098
],
[
0.46643833,
0.02148958,
1.05370026
],
[
-0.44934149,
0.01030034,
0.04223191
],
[
0.2510318,
1.16871665,
-0.02958852
],
[
0.08072151,
-0.62594198,
-0.21516302
],
[
-0.728057,
-0.54820377,
-0.15405707
],
[
-0.17065281,
0.32194716,
0.47256832
]
] |
[
[
0.03987880762365448,
-0.004085111313590328,
-0.0007364704456933243
],
[
-0.004085111313590328,
0.026611649724804173,
0.0034886547946312413
],
[
-0.0007364704456933243,
0.0034886547946312413,
0.028701533534448143
]
] | true
| null | null | null | null | null | 2.270297
| 0.938889
| null |
CO_3039727973299504795811151
|
3039727973299504795811151255725530062397882086567727478831924762914765332010548015371142689795968163953176681879804597258978159860747315639829245238365258
|
5340721498622549279653942662617686835950748588284251423673660735544646096516519630910793227968661908872670784701081322873480132079446019731616213049483535
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23496223,
1.46399588,
8.49011584
],
[
0.9166664,
10.38296809,
6.4609453
],
[
2.01864369,
5.77046184,
4.11337234
],
[
2.33755016,
7.01686519,
1.04442068
],
[
11.28035034,
5.08115223,
10.2219482
],
[
9.10416981,
8.42370518,
4.7980383
],
[
7.50762078,
0.41179248,
8.1285749
],
[
5.88682913,
2.59698193,
6.15056363
],
[
9.72519644,
2.46890826,
0.04550084
],
[
9.56939811,
0.70637769,
5.32348521
],
[
1.44787869,
10.04405283,
9.81229825
],
[
5.86932135,
6.3691688,
4.42447581
],
[
4.4046986,
10.60177775,
6.13093145
],
[
6.1383284,
2.64221811,
10.08719316
],
[
5.27363111,
6.37729004,
9.53728518
],
[
10.89645518,
5.94540574,
7.17735066
],
[
7.27337257,
4.88919938,
1.17412841
],
[
3.92217698,
0.95698124,
3.00345076
],
[
8.46977431,
7.94263873,
8.39149935
],
[
10.24233006,
6.11547567,
2.03147826
],
[
2.35145379,
2.19216936,
5.77636816
],
[
4.30697794,
9.53272322,
0.28499951
],
[
0.5082593,
2.8341756,
3.10393618
],
[
9.30564004,
10.56311713,
11.08029879
],
[
2.79761185,
7.61339823,
6.96781843
],
[
2.82062953,
1.15532668,
11.19990928
],
[
2.87477233,
4.0849738,
8.47771338
],
[
3.74729222,
4.25607302,
0.51615181
],
[
7.20980982,
8.15505105,
0.50395645
],
[
7.44339764,
10.90152595,
2.34462263
],
[
3.49030424,
8.55497049,
3.82010033
],
[
8.60780257,
3.91443958,
4.79909048
],
[
0.93162945,
5.14956595,
8.46673198
],
[
7.64002812,
7.13622461,
4.7160741
],
[
5.96733465,
0.39551565,
6.74681151
],
[
10.48923259,
10.20986852,
5.36252775
],
[
3.92153584,
8.33839128,
1.90431923
],
[
0.36200862,
4.90068199,
3.14802524
],
[
10.25323804,
2.39073889,
4.34407406
],
[
3.69034604,
6.01287537,
7.98562882
],
[
9.68996368,
7.66845917,
6.65607472
],
[
7.97775717,
9.84586193,
7.74340415
],
[
1.2282107,
6.33533547,
5.91217753
],
[
8.44617961,
8.7387706,
10.2918658
],
[
9.23133269,
1.06980001,
7.26942026
],
[
1.72112865,
8.65443614,
8.25123667
],
[
3.74057685,
6.2530793,
11.13139393
],
[
2.69934012,
0.2161036,
6.6088297
],
[
9.92584177,
4.50289511,
0.39579583
],
[
1.96503236,
3.82128416,
4.7869836
],
[
2.15722993,
3.93301687,
10.42750897
],
[
4.25726307,
2.02568727,
10.25798569
],
[
8.6805452,
0.70020104,
1.08070889
],
[
5.63045475,
3.67172479,
0.79449747
],
[
8.57675314,
9.45203563,
1.40605497
],
[
11.17517698,
9.99613971,
10.94360367
],
[
3.00655733,
5.14932304,
2.05818088
],
[
2.27969751,
8.61345511,
11.20690108
],
[
6.63938074,
4.46346566,
5.32428168
],
[
10.16585661,
7.4110563,
3.5824605
],
[
8.27329701,
10.51129723,
4.08619467
],
[
1.21243135,
0.8718263,
9.98051784
],
[
3.37930024,
10.73611563,
10.22878366
],
[
10.16672445,
6.46898203,
9.09303558
],
[
9.76914637,
4.66669663,
6.26866627
],
[
8.48395313,
6.7348602,
1.28981332
],
[
6.11129439,
9.84228927,
1.14066137
],
[
6.05561282,
5.75216778,
2.64335095
],
[
5.45022301,
8.36174749,
4.23945834
],
[
2.12793092,
8.89452258,
5.52966163
],
[
9.70568219,
0.90340425,
9.95533168
],
[
6.62477401,
6.13094923,
11.06175311
],
[
4.30173564,
8.9026282,
7.06232988
],
[
0.16690128,
10.75437524,
8.19705083
],
[
4.94854674,
4.3574725,
9.53454162
],
[
1.84564552,
1.48332727,
3.85961917
],
[
1.64088133,
2.59005867,
7.78182878
],
[
0.43187354,
6.44855043,
0.48293889
],
[
3.34042979,
11.16381118,
1.40492711
],
[
5.84433527,
0.69548829,
2.5843744
],
[
4.4064386,
1.77496011,
4.91683658
],
[
6.89453583,
6.89521866,
8.30070999
],
[
6.83956632,
0.64267446,
9.96245106
],
[
3.74352084,
6.57989811,
4.77361915
],
[
0.34096239,
1.07456918,
6.13865129
],
[
1.72367826,
7.4152837,
2.98821535
],
[
8.74284719,
4.67529757,
2.96870428
],
[
10.65744708,
3.16364948,
9.61487765
],
[
3.19964063,
2.38790843,
1.53787226
],
[
7.8963165,
3.18845157,
11.19560847
],
[
11.2594233,
2.25351242,
1.31339805
],
[
3.92618991,
10.52544252,
4.16180753
],
[
7.76630197,
1.98602342,
5.17493474
],
[
5.4706767,
8.33969101,
10.49398749
],
[
6.78805391,
2.60677168,
8.07429593
],
[
4.02190162,
3.19229081,
6.92542121
]
] |
[
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_3374"
] | 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_3663060779208396924460617
|
3663060779208396924460617914186990157230425753798868908270340379328184965364436397192012673330225780564798851215237408224945000195314373933807193712589625
| 2025-04-16T20:58:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.857246
|
[
[
-0.42612609,
-0.95122374,
1.31815034
],
[
0.7742809,
-0.22235448,
1.10636483
],
[
0.07310289,
-0.93710193,
0.41216361
],
[
0.14573009,
0.21341758,
-2.20429953
],
[
1.29297561,
-0.27031282,
-1.33749768
],
[
1.22758781,
0.219605,
-0.06842171
],
[
-0.38257404,
-0.57147372,
0.34165784
],
[
-0.02770902,
0.38717878,
0.41183828
],
[
0.47810253,
-0.38151534,
1.61848944
],
[
0.29653035,
-1.1858271,
-0.36220891
],
[
-0.12208669,
0.08083459,
0.24602511
],
[
-0.83080459,
-0.4217626,
0.47561757
],
[
0.83077212,
1.1851988,
-1.15574548
],
[
-0.73444296,
-0.32786479,
-0.78178214
],
[
0.10839094,
-0.22895696,
0.08689609
],
[
0.78871228,
0.77188301,
1.03318463
],
[
0.00401847,
-0.02504555,
-0.75919263
],
[
0.64365776,
0.09169068,
0.4537507
],
[
1.1223948,
0.19633177,
0.07988274
],
[
-0.71027236,
0.01045626,
0.41663856
],
[
0.27323008,
-0.03563956,
0.32117489
],
[
-0.20706945,
-0.32601776,
1.41779994
],
[
0.70262196,
0.49568109,
0.25072629
],
[
-1.06710913,
-0.75149642,
0.35049722
],
[
-0.83726129,
0.31802161,
-0.18882851
],
[
-0.28896471,
-0.31484394,
0.25343909
],
[
0.08978701,
-0.47193249,
1.09310349
],
[
-0.11845779,
-0.65847261,
-0.06663557
],
[
-0.93856194,
1.7702336,
0.29109959
],
[
0.34334702,
0.05541431,
-1.14116706
],
[
0.90527486,
0.02782023,
-0.12204245
],
[
-1.10617628,
-0.01747719,
0.50409603
],
[
0.15099345,
0.14268819,
-1.31291142
],
[
-0.43158121,
0.07313668,
0.54442706
],
[
-0.63178705,
-0.28578819,
-0.79931872
],
[
-0.60038132,
0.50861258,
-0.25069005
],
[
-0.47382786,
0.14226404,
-1.06937288
],
[
-0.81011343,
-0.37295345,
-0.37695194
],
[
-0.56627683,
0.31904585,
-0.02347971
],
[
0.30459258,
-0.58394869,
0.78546315
],
[
-0.96498058,
-0.25304757,
0.0831135
],
[
-0.16347963,
0.14634107,
-0.6533989
],
[
0.39108011,
-0.5635849,
0.0718088
],
[
0.47673631,
0.23222601,
0.55521273
],
[
0.91135831,
-0.06878448,
-0.01829833
],
[
0.53759044,
-0.47468653,
0.00518452
],
[
-0.46841752,
-0.03403463,
0.19426833
],
[
-0.2436456,
0.06738661,
-0.23920262
],
[
-0.67441581,
-0.27572904,
0.12251379
],
[
-0.22307011,
0.40211518,
0.13368918
],
[
-0.18400154,
0.31806244,
0.19831878
],
[
0.69295716,
0.61689576,
0.10535865
],
[
-0.07397035,
-0.01682626,
-0.30778112
],
[
-0.52226488,
-0.14935828,
0.50014657
],
[
-0.33988964,
-0.51893359,
-0.85750425
],
[
0.06405689,
0.88377665,
-0.69456626
],
[
0.09184912,
0.12390462,
1.01879749
],
[
1.0223788,
0.2698309,
0.83801163
],
[
0.56904636,
-0.33579154,
-0.51264546
],
[
0.80687444,
-0.1335509,
-0.39918745
],
[
0.29124595,
-0.04191952,
-0.06534942
],
[
-0.25424772,
-0.41195975,
-0.63995718
],
[
-0.04382848,
-0.82778598,
0.10108174
],
[
-0.83566254,
0.28845924,
0.5054318
],
[
-0.18594327,
-0.64740002,
-0.39365157
],
[
0.91735639,
-0.61018193,
0.75514276
],
[
-0.09725027,
-0.14313695,
-0.19832919
],
[
0.05510906,
-0.01980739,
-0.71278357
],
[
-0.28149529,
0.04020769,
0.46346529
],
[
0.2574082,
-0.39613732,
-0.37355659
],
[
0.15863628,
0.53439032,
-0.17750692
],
[
-0.1869953,
-0.03313086,
-0.61204644
],
[
0.35620992,
-0.97596471,
0.1950055
],
[
-0.71465558,
0.78953595,
-0.30410299
],
[
0.36609999,
0.32259642,
-0.10243392
],
[
0.50794378,
0.2862227,
-0.24017109
],
[
0.82638719,
0.87678893,
-1.13357566
],
[
-0.56025837,
0.1775086,
-0.42291433
],
[
-0.91340017,
-0.24601456,
-1.31438082
],
[
-0.4161004,
0.79578647,
0.48732119
],
[
-0.34746288,
-0.05657091,
0.09249947
],
[
-0.424261,
0.06142413,
0.44191244
],
[
0.21904558,
-0.65867043,
0.51434976
],
[
-0.66347176,
0.58723817,
0.07310539
],
[
-0.62160923,
0.60096685,
0.60612819
],
[
0.04401516,
-0.09763937,
0.83073013
],
[
0.07767011,
0.10794954,
0.13069442
],
[
0.17328926,
0.29860934,
-0.11088005
],
[
-0.00182469,
-0.21398009,
0.53864911
],
[
0.34422432,
0.35593821,
0.20784325
],
[
-0.24774869,
0.4040818,
0.26789064
],
[
-0.32477196,
-0.70013936,
0.33820043
],
[
1.21053443,
0.6806892,
-0.7877969
],
[
0.38134475,
0.07220438,
-0.75944022
],
[
0.45647997,
0.34051673,
-0.49239936
],
[
-0.4330377,
0.51680489,
0.37500157
]
] |
[
[
0.04655823410577132,
-0.0019101460539799186,
0.0004977440936579169
],
[
-0.0019101460539799186,
0.03460140015794194,
0.0074121095675895666
],
[
0.0004977440936579169,
0.0074121095675895666,
0.04056422083949061
]
] | true
| null | null | null | null | null | 2.219396
| 0.914846
| null |
CO_4626744025103724490348312
|
4626744025103724490348312448973668096773781302109279548432008436141568437365529139070672504139891167172463378047887999785511963067031025845504253307706264
|
5324539451326486534355240433005586447692413490570290227046556355187465277479851530290981302444504403382426176103678328217984748923136174612427571918438620
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.3110498,
1.49295795,
8.29214927
],
[
0.90813241,
10.32072795,
6.31722326
],
[
2.06223595,
5.66022576,
3.95065358
],
[
2.32931414,
7.16513978,
1.0704629
],
[
11.11361696,
5.09575205,
10.23970897
],
[
9.10018135,
8.54482873,
4.80251755
],
[
7.60788414,
0.5260476,
8.43232278
],
[
5.91109487,
2.61999519,
6.3636104
],
[
9.6887265,
2.2745548,
11.22554964
],
[
9.50603986,
0.75247072,
5.41090346
],
[
1.42096421,
9.9576513,
9.73875485
],
[
5.99896042,
6.56080623,
4.50692492
],
[
4.49552478,
10.82304592,
6.14813208
],
[
6.04823637,
2.70593867,
10.27942868
],
[
5.16293221,
6.46262105,
9.62659059
],
[
10.87522304,
6.01313198,
6.98586516
],
[
7.25318422,
4.7952646,
1.37292759
],
[
3.97464538,
1.06418622,
3.00154728
],
[
8.32720924,
7.95711552,
8.2876716
],
[
10.32206246,
5.87224958,
2.05709188
],
[
2.42457482,
2.10499889,
5.86958204
],
[
4.31577669,
9.7232601,
0.11809811
],
[
0.66517914,
2.56179733,
2.99755498
],
[
9.55728898,
10.30246732,
0.03688789
],
[
2.82620084,
7.64492713,
6.73473954
],
[
2.52087612,
1.31852614,
0.00088948
],
[
2.80766615,
4.28858724,
8.43352326
],
[
3.61501042,
4.26555597,
0.38223391
],
[
7.33174786,
7.94417037,
0.41048097
],
[
7.42370439,
10.87195639,
2.41479685
],
[
3.54906337,
8.64761087,
3.75203658
],
[
8.64664129,
3.76066868,
4.7401512
],
[
0.96100403,
5.2716098,
8.50465596
],
[
7.58193199,
7.45393854,
5.27686501
],
[
6.05062883,
0.47367743,
7.07027281
],
[
10.46539238,
10.10342308,
5.43800193
],
[
3.67014092,
8.64153314,
1.7509563
],
[
0.39025942,
4.75812384,
3.11640412
],
[
10.26114131,
2.22612051,
4.21921017
],
[
3.59978418,
6.30180272,
7.99566964
],
[
9.89688593,
7.78547044,
6.70437056
],
[
7.92326599,
9.87105308,
8.1137588
],
[
1.21718546,
6.4777136,
5.82759891
],
[
8.48946235,
8.57120268,
10.26705737
],
[
9.28497279,
1.21049898,
7.36142312
],
[
1.66610907,
8.84984461,
7.85061275
],
[
3.72931924,
6.23303381,
11.15000057
],
[
2.7762817,
0.15082646,
6.74676687
],
[
10.21773802,
4.32061815,
0.51761196
],
[
2.14657075,
3.68054134,
4.63808101
],
[
2.04931426,
3.89821985,
10.38979437
],
[
4.06403418,
2.15075067,
10.59966286
],
[
8.87046711,
0.52253759,
1.32620758
],
[
5.5726958,
3.80954414,
0.73447407
],
[
8.66551938,
9.2879869,
1.60112922
],
[
0.01502027,
9.6261978,
11.21359764
],
[
2.83622557,
5.33569677,
1.96708381
],
[
2.33178229,
8.44866701,
10.7023768
],
[
6.70912795,
4.34758973,
5.52897562
],
[
9.82016243,
7.25157485,
3.54112781
],
[
8.22105316,
10.52031578,
4.29567898
],
[
0.95616008,
0.9409301,
10.11729408
],
[
3.17560386,
10.94372762,
10.21431797
],
[
10.01840341,
6.20109615,
8.89226505
],
[
9.80134677,
4.75168899,
5.99643585
],
[
8.50699574,
6.49441789,
1.16110056
],
[
6.22528214,
9.75923857,
1.08622378
],
[
6.2994345,
5.46558633,
2.96470438
],
[
5.51769366,
8.17883608,
3.56012679
],
[
2.08812409,
9.09887438,
5.22616686
],
[
9.31149368,
0.52109489,
10.02809221
],
[
6.53907411,
6.08238919,
11.19475581
],
[
4.37853754,
8.93190874,
6.47987075
],
[
0.24750594,
10.74492107,
8.21835253
],
[
4.61230594,
4.40013789,
9.59349516
],
[
1.87220006,
1.2028785,
3.91116466
],
[
1.53745703,
2.61809964,
7.81925754
],
[
0.4395569,
6.35115832,
0.59341742
],
[
3.56975906,
0.0087676,
1.4117875
],
[
5.93924881,
0.81480546,
2.55557706
],
[
4.47282931,
1.65128968,
5.07015282
],
[
6.73090596,
6.90011303,
8.32770582
],
[
6.48786714,
0.80990214,
10.02950456
],
[
3.8470428,
6.56446624,
4.83070989
],
[
0.38544277,
0.99799694,
6.11598086
],
[
1.81673205,
7.48115427,
3.00741814
],
[
8.79689493,
4.38346102,
2.84513456
],
[
10.50412336,
3.06091447,
9.55130063
],
[
2.80485404,
2.588722,
1.67712944
],
[
7.8444352,
3.07993158,
11.28251564
],
[
0.03732849,
1.88194993,
1.26500036
],
[
4.14126127,
10.61657006,
4.09699264
],
[
7.72749044,
1.9355787,
5.38801777
],
[
5.36919202,
8.27461339,
10.56248732
],
[
6.61245074,
2.67783708,
8.29135858
],
[
3.93785923,
3.21000276,
6.9748364
]
] |
[
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_2523"
] | 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_3666956476455066146792680
|
3666956476455066146792680211400748860237429893957412795092242308245327792313092635369201087363233149106227866181370923053104205024206499322423874654924198
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.228547
|
[
[
0.23264359,
0.38635958,
0.21317493
],
[
-0.42176378,
-0.26501391,
0.00164475
],
[
0.59124485,
0.42042453,
-0.34123852
],
[
-0.7440351,
-0.06399488,
0.55959295
],
[
-0.50001632,
-0.51559376,
0.41055432
],
[
0.9433576,
0.00684972,
-1.84805584
],
[
-1.2129193,
-1.19593168,
-0.50008085
],
[
-0.28905328,
0.61298044,
-0.79100418
],
[
-0.67892496,
-0.62830238,
-0.8687808
],
[
0.44856159,
0.08641292,
-1.35793063
],
[
0.52042828,
-1.64363401,
-0.25943919
],
[
0.09572064,
1.16610402,
-0.28383661
],
[
1.84270429,
0.26849884,
-0.7497906
],
[
-0.45637824,
-0.9306981,
0.99477416
],
[
-0.1143557,
-0.65191421,
-0.82213613
],
[
-0.27861916,
0.03647476,
-0.33770644
],
[
-0.0249195,
0.07332783,
0.11022814
],
[
1.66668418,
-0.25584852,
0.69854698
],
[
1.24985881,
-0.64872512,
-0.55131236
],
[
-1.18233989,
1.58065039,
-0.06791182
],
[
0.65290835,
-0.19576053,
0.66799232
],
[
0.3249436,
0.48145187,
0.19230381
],
[
-0.61520267,
-0.48190566,
0.29599674
],
[
-0.98981963,
-0.04856107,
-0.59956738
],
[
0.76738204,
0.83686294,
1.40696695
],
[
0.42507457,
0.66625216,
-1.0046968
],
[
-0.91479109,
0.17652644,
-0.12126554
],
[
-0.84839554,
0.3740486,
-0.47736855
],
[
0.08639815,
0.79139207,
0.4398487
],
[
-1.32178515,
0.66786708,
-0.94529144
],
[
0.49261342,
-0.74085487,
0.81017649
],
[
-1.4472558,
-0.2879017,
-1.97416723
],
[
-0.61435654,
0.51350851,
-0.9239088
],
[
0.55045065,
0.02098583,
0.01624427
],
[
0.23376295,
-0.31431741,
0.24107104
],
[
0.06868222,
0.39883945,
0.24219432
],
[
0.12320847,
0.10772897,
-1.80702346
],
[
-0.12105034,
-0.32238466,
-0.18540898
],
[
-0.59454556,
-0.48360347,
0.04679929
],
[
0.21538051,
-0.2496192,
-0.57579932
],
[
0.14180505,
-1.21367576,
0.96761041
],
[
-0.33619121,
1.63506012,
0.14266793
],
[
-1.03535966,
0.16492649,
1.21536324
],
[
-0.38017068,
-0.19792367,
1.21117347
],
[
0.15819562,
-0.19153171,
0.63166488
],
[
-0.59300536,
0.7984523,
0.76733333
],
[
-0.18680332,
0.31812425,
0.22791777
],
[
-0.96962129,
0.18342887,
0.75383224
],
[
0.74510975,
1.27807801,
0.19642213
],
[
-0.31761819,
-0.00956342,
-0.42658286
],
[
-0.037943,
0.13167585,
0.14210058
],
[
0.08587291,
-0.55318506,
0.69248106
],
[
0.06610656,
0.82963158,
-0.24515636
],
[
-0.23805173,
-0.32553617,
-0.46585813
],
[
-0.31236435,
-0.13254442,
0.05855655
],
[
0.60047713,
-0.13405729,
0.43109843
],
[
0.09076938,
-0.20503152,
-0.27068302
],
[
-0.05476753,
0.83865967,
0.18726879
],
[
0.25593833,
0.3514906,
-0.52763869
],
[
-0.74866632,
-0.254454,
0.84692832
],
[
-0.06898518,
-0.23452533,
0.67417685
],
[
-0.31153568,
0.06793749,
-0.35243625
],
[
1.34711701,
-0.52415783,
0.70972043
],
[
-0.06737704,
-0.00543961,
-0.39562122
],
[
1.221468,
0.76959207,
0.90679749
],
[
0.01511694,
0.65503689,
-1.05874253
],
[
-0.30491782,
0.00484893,
-0.58511324
],
[
-0.23447073,
-0.29896305,
0.08783871
],
[
-0.06113556,
-0.65269145,
0.66942501
],
[
0.40004292,
0.11991965,
-1.09834777
],
[
0.13761771,
-0.22637086,
0.44456366
],
[
0.84184567,
0.07611286,
0.18296254
],
[
-0.15078757,
-0.2387119,
0.16395689
],
[
0.36782674,
1.00586858,
0.33669198
],
[
1.05835748,
-0.79510116,
-0.08871843
],
[
-0.28709867,
-0.25554848,
-0.08307827
],
[
-0.39535135,
-0.20318518,
0.39771882
],
[
0.42803722,
-0.64967539,
0.57576125
],
[
0.35472278,
0.64192135,
0.94608233
],
[
0.03663696,
-0.76895956,
-0.0778784
],
[
-1.08915085,
0.15573227,
-0.89172218
],
[
-0.11127534,
0.36332886,
0.54792494
],
[
-0.76864351,
0.22348351,
-0.24620074
],
[
0.13507339,
-0.47996759,
-0.25901545
],
[
-0.15370113,
-0.62228555,
0.13119623
],
[
-0.82034152,
-1.27660507,
0.30974944
],
[
0.59098096,
-0.39039597,
1.56892806
],
[
0.48151419,
-0.23622057,
-0.48865376
],
[
0.04623267,
0.78892179,
-0.3961188
],
[
0.0251633,
0.01248712,
-0.05461048
],
[
1.11544979,
0.61528287,
0.53475282
],
[
-0.38034806,
0.23116984,
-0.27382375
],
[
0.39289726,
-0.39191122,
-0.00126801
],
[
0.26541703,
-0.42380294,
-0.21170482
],
[
0.96265052,
-0.12894204,
0.62948376
],
[
-0.13015378,
-0.01182498,
0.24738308
]
] |
[
[
0.0507292101849649,
0.002103050972194039,
-0.0013605097288909335
],
[
0.002103050972194039,
0.04717565543570314,
0.001837064541941917
],
[
-0.0013605097288909335,
0.001837064541941917,
0.0339645450092939
]
] | true
| null | null | null | null | null | 2.464705
| 0.991583
| null |
CO_1016858602383398507662781
|
10168586023833985076627815604029118759349140381102561799952775602058736272809200292334032881515159431568721505029082887342693459237346362485114952350550746
|
8796655636194043370403010637351656956326092581537375674166171616560438442140221211176824317912353170763683747097086111755562561240369413005551077420992983
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02164828,
1.49369471,
8.306923
],
[
1.09712303,
10.23181828,
6.27776855
],
[
2.00184706,
5.66416119,
3.93246184
],
[
2.24918261,
7.32308743,
0.69145293
],
[
11.27500052,
5.10857813,
10.17381902
],
[
9.07894513,
8.44596231,
4.8240676
],
[
7.84716324,
0.44611456,
8.31852151
],
[
5.90718856,
2.46485512,
6.44869069
],
[
9.73856417,
2.37634572,
0.11898385
],
[
9.81007834,
0.73576179,
5.36016576
],
[
1.22670342,
9.94713985,
9.62181564
],
[
5.76980869,
6.29566051,
4.44358638
],
[
4.48094399,
10.57663033,
6.08187188
],
[
5.88094728,
2.54896706,
10.35005767
],
[
5.0677496,
6.66677356,
9.73230528
],
[
10.93360387,
6.09752694,
7.06702915
],
[
7.20241287,
4.71757447,
1.30791477
],
[
4.01208717,
1.12040651,
3.0194235
],
[
8.2871978,
7.90302654,
8.41758416
],
[
10.229568,
5.76260626,
2.08068408
],
[
2.50351222,
2.1764257,
5.92650272
],
[
4.68050395,
10.25555663,
0.02448135
],
[
0.91480767,
2.69953329,
3.05347447
],
[
9.38060519,
10.29369553,
0.00339932
],
[
2.87449668,
7.44307327,
6.53958609
],
[
2.2180959,
1.21778751,
0.13127608
],
[
2.95888201,
4.2457953,
8.64478324
],
[
3.58258456,
4.23022181,
0.56335808
],
[
7.22414137,
7.97608798,
0.58138056
],
[
7.5385022,
10.96666339,
2.49272706
],
[
3.47189711,
8.87629424,
3.26469061
],
[
8.60661773,
3.8390609,
4.90298382
],
[
0.95795083,
5.1845132,
8.37182116
],
[
7.34541492,
7.4645507,
4.90587897
],
[
6.03886411,
0.35183899,
6.8683163
],
[
10.66190537,
10.1264675,
5.27104593
],
[
3.40390395,
8.92968724,
1.30692174
],
[
0.30471406,
4.7251016,
3.09825735
],
[
10.54603635,
2.24489222,
4.1535476
],
[
3.49747788,
6.2927163,
8.25929946
],
[
9.66123999,
7.81040179,
6.61577925
],
[
8.01525889,
9.76966628,
7.89343222
],
[
1.21119836,
6.39637433,
5.69738566
],
[
8.3791788,
8.66584783,
10.30532678
],
[
9.40861558,
1.15030859,
7.31480859
],
[
1.56756203,
8.62829943,
7.53979218
],
[
3.74350894,
6.25255033,
0.00898241
],
[
2.82892288,
0.11479792,
6.55609631
],
[
9.91772788,
4.28956566,
0.48468806
],
[
2.0779276,
3.73986456,
4.73399303
],
[
1.84522984,
4.34026586,
10.57062918
],
[
3.56701493,
2.40453409,
10.50308999
],
[
8.91022998,
0.49862952,
1.30257855
],
[
5.44931959,
3.63050369,
0.88606324
],
[
8.6426278,
9.26730639,
1.54428818
],
[
11.18188238,
9.87948023,
11.02287858
],
[
2.83145775,
5.13343856,
2.18286315
],
[
1.84673893,
8.11221447,
10.29124959
],
[
6.70503277,
4.25855147,
5.60707645
],
[
10.11630818,
7.33930591,
3.47428584
],
[
8.45110468,
10.56841188,
4.19803773
],
[
0.81552217,
0.86274476,
10.03872035
],
[
2.87961582,
10.88512722,
10.23023769
],
[
10.01620366,
6.38757716,
8.93550905
],
[
9.76048663,
4.75615136,
6.13654252
],
[
8.30691484,
6.49608957,
1.52390779
],
[
6.21727407,
9.72479095,
1.42007461
],
[
6.12816409,
5.31857951,
2.85599892
],
[
5.1104594,
7.87704391,
3.32564904
],
[
2.34421703,
9.04920755,
5.17898868
],
[
8.98440501,
0.55574825,
9.94768911
],
[
6.39760416,
6.1683815,
11.23422218
],
[
4.50669867,
8.72989355,
6.66802774
],
[
0.11244376,
10.6541043,
8.0623351
],
[
4.61446626,
4.5327129,
9.7945632
],
[
2.11545652,
1.2975505,
4.0052959
],
[
1.68189442,
2.66459408,
7.80489665
],
[
0.12522156,
6.4446568,
0.47437205
],
[
3.4627621,
0.07189178,
1.30603509
],
[
6.0222031,
1.04817371,
2.67827588
],
[
4.55831723,
1.72620916,
5.13894212
],
[
6.66277094,
6.86645191,
8.41059111
],
[
5.92106023,
0.51782495,
10.63365208
],
[
3.75296594,
6.28412103,
5.03789929
],
[
0.43544563,
1.146077,
6.20524073
],
[
2.00821891,
7.55943354,
2.83770509
],
[
8.6540711,
4.32285449,
2.79581963
],
[
10.51015453,
3.04335276,
9.67484032
],
[
2.7398359,
2.44169298,
1.82240113
],
[
7.68220033,
3.00610969,
11.25417749
],
[
0.10344594,
1.87652636,
1.21699229
],
[
4.32036108,
10.61129117,
4.04532241
],
[
8.00138585,
2.02395204,
5.39222352
],
[
5.34167231,
8.56415196,
10.51530744
],
[
6.5282255,
2.30914732,
8.41483709
],
[
4.07143238,
3.27932091,
7.11436855
]
] |
[
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_702"
] | 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_3665947805958640998495842
|
3665947805958640998495842960724939137964901528042600204237499559788006703509325005536103994496877203935050983422076756671585851066886115229775872718009036
| 2025-04-16T18:26:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.082145
|
[
[
-0.74663273,
-0.02285406,
-0.00575398
],
[
-1.06588361,
0.27947465,
0.44114877
],
[
0.24719721,
0.39667267,
-0.24454276
],
[
0.3465923,
-0.23395427,
-1.27536362
],
[
-0.10744981,
1.86571771,
-0.3265997
],
[
0.15633629,
-0.83192565,
0.31104307
],
[
-0.27862416,
1.51153204,
-1.37407347
],
[
1.07950782,
0.20563123,
0.52629969
],
[
-0.6336458,
-0.51051375,
1.07942265
],
[
-0.11327222,
-0.6529355,
-0.33247489
],
[
-0.49805399,
1.31295415,
-0.09014252
],
[
-1.68363386,
-0.08893687,
0.75906126
],
[
0.65525367,
0.99082253,
1.89765272
],
[
-0.8062699,
-0.34228837,
0.06924521
],
[
-0.23070721,
-0.41992201,
0.69868691
],
[
-0.09631095,
0.03346669,
-0.58394964
],
[
0.06664256,
0.71682149,
-0.7904644
],
[
-0.08003234,
-0.55316773,
-0.76692192
],
[
-0.61661031,
0.75714087,
-0.16471245
],
[
0.40826168,
0.60920503,
-0.26359819
],
[
-0.06202139,
-0.366519,
-0.06341536
],
[
0.05641969,
0.71903857,
-0.17268553
],
[
-0.22227507,
-1.33971321,
-0.24011694
],
[
0.89942452,
-0.37326458,
-0.77694628
],
[
-0.24710848,
-0.42972089,
-0.32805705
],
[
0.86167584,
-0.72733603,
0.51858339
],
[
0.56495718,
-0.32258157,
-0.18394597
],
[
0.26660782,
-0.83765691,
-0.70805206
],
[
-0.46574068,
0.2383573,
-0.17362449
],
[
-0.07179612,
0.30368964,
-0.12416061
],
[
0.72909822,
1.05607213,
0.12152293
],
[
0.1931625,
-0.55903615,
0.78493932
],
[
0.48866624,
-0.09215534,
0.52455564
],
[
1.31938314,
0.67665619,
0.04925064
],
[
-0.32628006,
-1.7909029,
-0.76188178
],
[
0.56147853,
-0.13129173,
-0.41437633
],
[
0.65493107,
0.15191364,
-0.54816175
],
[
0.023952,
1.11272738,
-0.41162521
],
[
-0.60893339,
-0.18533271,
0.44000028
],
[
-0.76414163,
-0.01529103,
-0.56587626
],
[
-0.37866939,
-0.07974707,
0.25381749
],
[
0.72084555,
-2.28014959,
-0.09962984
],
[
-0.71332838,
0.18829196,
0.957916
],
[
0.50223036,
0.40728487,
0.3043799
],
[
-0.39623638,
-0.23191405,
0.58054557
],
[
0.74324157,
-1.08398215,
-0.39935617
],
[
-0.16074606,
-0.6806845,
0.7383243
],
[
-0.1662262,
0.72325266,
-0.69792992
],
[
-0.21222997,
-0.01073409,
0.02545453
],
[
0.37222853,
-0.74219169,
0.72386463
],
[
-0.18396745,
-0.04636008,
0.20452998
],
[
-0.42278611,
0.30296175,
0.10700229
],
[
0.47897377,
1.42526031,
-0.25868103
],
[
-0.57388994,
-0.14044959,
0.17255664
],
[
0.00055121,
-1.3070497,
0.52703302
],
[
0.21338941,
-0.28487904,
-0.25456424
],
[
-0.76338494,
-0.10355254,
-0.39383658
],
[
-0.08369537,
-0.34451309,
0.71776809
],
[
0.44074449,
-0.00037654,
-0.33759311
],
[
-0.49530531,
0.32927402,
-0.00116406
],
[
0.26074383,
-0.55869602,
0.63141118
],
[
0.29931234,
0.57574749,
0.54405987
],
[
0.02339862,
0.05437421,
0.10520486
],
[
0.17290751,
0.00278843,
-0.03196118
],
[
-0.07158416,
-0.09478418,
-0.62862987
],
[
0.45388557,
0.33403985,
0.51692998
],
[
-0.50629139,
-0.33628763,
-0.42397085
],
[
-0.33408101,
0.38754283,
-0.24701113
],
[
-0.78407291,
-0.43421347,
0.09003782
],
[
0.02848558,
0.49483307,
0.398456
],
[
0.29675327,
0.41357114,
-0.18089422
],
[
-0.53048342,
-1.52892609,
0.26360545
],
[
-0.03974987,
0.01126302,
-0.69446709
],
[
-0.0366351,
0.12169068,
-0.35916214
],
[
-0.23433361,
0.85005744,
-0.27405804
],
[
-0.20817663,
0.29015071,
0.36364328
],
[
0.76286263,
0.52469212,
-0.04724586
],
[
0.31261064,
-0.3555873,
0.2667573
],
[
0.44072724,
0.26497546,
0.593167
],
[
-0.72801908,
0.13138318,
0.3449179
],
[
-0.50141379,
-0.26994436,
-0.59297243
],
[
0.66597382,
0.19116437,
-0.96329048
],
[
-0.36953456,
0.0021908,
0.21859203
],
[
0.62434903,
0.45238114,
0.00402076
],
[
1.15614291,
-0.71392737,
0.06120143
],
[
-0.56591622,
0.00049406,
0.25448313
],
[
0.47525715,
0.24399202,
0.45159179
],
[
0.62055436,
-0.95137205,
-0.29051862
],
[
0.1133901,
0.37917995,
0.16614622
],
[
0.43781635,
-0.66977096,
-0.18223205
],
[
-0.03367281,
-0.21469235,
-0.43606096
],
[
-0.27387262,
-0.27089747,
0.11803824
],
[
0.44002444,
1.03729248,
-0.23691322
],
[
-0.10982375,
0.35436899,
-0.11762781
],
[
-0.09973649,
1.2004415,
0.77380407
],
[
-0.93829998,
0.02770655,
0.23513314
]
] |
[
[
0.032231188484210346,
-0.006345486301581165,
0.0018331754139150151
],
[
-0.006345486301581165,
0.0191096288527243,
0.002521900212214107
],
[
0.0018331754139150151,
0.002521900212214107,
0.025245615954502885
]
] | true
| null | null | null | null | null | 2.393455
| 0.914867
| null |
CO_8434782625946617070654661
|
8434782625946617070654661901937995585253108641776553532378342570996788789079446457066534408897166818216710700066385173260197484287336851239823285137722126
|
10222192147829491484736245087785469346619387432444891810067337882347195096429563883251237403601094496925596418976855450787900401268861624429696391143065942
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01265692,
1.45312812,
8.50079417
],
[
1.06389267,
10.31282808,
6.41380711
],
[
1.92749258,
5.60555365,
4.20560429
],
[
2.1731893,
7.03188942,
1.11224674
],
[
10.84930544,
5.29203143,
10.24408841
],
[
9.17700205,
8.73237257,
4.79193677
],
[
7.52110714,
0.18878646,
8.01231977
],
[
5.74137401,
2.45695332,
6.17961679
],
[
9.75544283,
2.56009438,
0.09464129
],
[
9.6696029,
0.83279531,
5.43672725
],
[
1.39861315,
9.91241183,
9.78819792
],
[
6.08067197,
6.40109649,
4.56274879
],
[
4.56537339,
10.24095024,
5.77721889
],
[
6.31029977,
2.82955246,
9.94564435
],
[
5.31822898,
6.44051313,
9.60244132
],
[
10.88984156,
6.01565949,
7.09541829
],
[
7.35967611,
4.94496502,
1.23344257
],
[
3.89434549,
0.99708366,
2.92311212
],
[
8.36998951,
7.8862954,
8.18391738
],
[
10.11428404,
6.02248011,
2.22849757
],
[
2.4387712,
2.07133924,
5.90010181
],
[
4.1487356,
9.49515454,
0.27761898
],
[
0.54971889,
2.84600399,
3.29227818
],
[
9.21480933,
10.66621955,
10.9864824
],
[
2.86451126,
7.64849242,
7.09274894
],
[
3.07353808,
1.24803322,
10.91564846
],
[
2.81168123,
4.21515816,
8.55343715
],
[
3.72988391,
4.29224578,
0.77066417
],
[
7.29426721,
8.17048881,
0.37435205
],
[
7.40474597,
10.99373377,
2.2685405
],
[
3.39889832,
8.3342901,
3.8038294
],
[
8.50951735,
3.8612845,
4.81839784
],
[
0.90035547,
5.34302642,
8.60739437
],
[
7.65198419,
7.36750732,
5.02244091
],
[
5.77526228,
0.42711977,
6.65821182
],
[
10.50538128,
10.22875703,
5.51266039
],
[
3.62031457,
8.28995314,
1.84769855
],
[
0.13931417,
4.82776602,
3.30989144
],
[
10.17552083,
2.44236958,
4.23702793
],
[
3.68329861,
6.17429564,
8.25951801
],
[
9.90557037,
7.73291525,
6.61872255
],
[
7.86364649,
9.75539683,
7.29051078
],
[
1.32610754,
6.30345978,
6.01434731
],
[
8.32108313,
8.64380381,
10.01116371
],
[
9.34464282,
1.02677015,
7.37911422
],
[
1.4892269,
8.82279565,
7.98236048
],
[
3.4658315,
6.07872057,
11.07654417
],
[
2.82684379,
11.32400638,
6.49926003
],
[
9.72251926,
4.72581932,
0.53206088
],
[
1.8685456,
3.71461485,
4.78498824
],
[
2.75623576,
3.38761794,
10.34635098
],
[
4.98493284,
1.5103129,
10.40250873
],
[
8.68543401,
0.72090659,
1.11461076
],
[
5.63744282,
4.0128825,
0.81142585
],
[
8.55311437,
9.60041729,
1.18047499
],
[
11.06792273,
9.92356283,
10.84649322
],
[
2.97137148,
5.26774688,
2.31846281
],
[
2.30260643,
8.51606708,
10.99130505
],
[
6.55714599,
4.42889218,
5.39758161
],
[
10.16049513,
7.54223846,
3.58439435
],
[
8.4071015,
10.61197321,
3.99997871
],
[
1.3726993,
0.79532158,
9.86560934
],
[
3.36469633,
10.61487799,
10.06034835
],
[
9.76882325,
6.33865763,
8.89154461
],
[
9.71084246,
4.70991535,
6.22172046
],
[
8.39178836,
6.80931937,
1.46318242
],
[
6.08278278,
9.6554626,
1.35466979
],
[
6.25317492,
5.80509072,
2.78444567
],
[
5.30426372,
8.55621618,
4.66541933
],
[
2.25696646,
8.85634902,
5.42036737
],
[
10.03661929,
1.04934666,
10.13131587
],
[
6.89056109,
6.26100806,
10.97209444
],
[
4.30930435,
8.92427953,
7.2917857
],
[
0.22996564,
10.80511793,
8.17158415
],
[
5.14449881,
4.31846701,
9.46331273
],
[
1.95172354,
1.38484276,
3.80743084
],
[
1.52068929,
2.72999562,
7.7652473
],
[
0.23489592,
6.46459466,
0.6127718
],
[
3.3389113,
11.2081121,
1.1709482
],
[
5.90477559,
0.90325561,
2.59249429
],
[
4.34653042,
1.88660298,
4.86819065
],
[
6.68793433,
6.90718233,
8.29602307
],
[
7.60788278,
11.26556777,
9.87706544
],
[
3.74328065,
6.46126615,
4.8109711
],
[
0.28105591,
1.21588403,
6.16005292
],
[
1.69867779,
7.3399108,
3.10159436
],
[
8.61186897,
4.52965879,
2.92776619
],
[
10.5354473,
3.45821827,
9.73184201
],
[
3.22433067,
2.37787373,
1.42382537
],
[
7.81639728,
3.2833855,
11.21451296
],
[
11.22743012,
2.57133318,
1.47313339
],
[
3.81658964,
10.48393183,
3.883515
],
[
7.78163901,
1.98351845,
5.33483617
],
[
5.38198478,
8.21757476,
10.60730634
],
[
6.74981815,
2.17460742,
8.0557132
],
[
4.00836609,
3.20371723,
7.05567468
]
] |
[
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_5012"
] | 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_3679624630238441636111538
|
3679624630238441636111538753318844767011620341084191095835013028543762338132595363292635481616285833318707802710474143136089853381194557941797961184841494
| 2025-04-16T18:32:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.960977
|
[
[
-0.86006787,
-0.00415187,
0.30281871
],
[
-0.93472809,
-1.22334822,
-0.20354119
],
[
-0.29730556,
-0.18462554,
-0.37680534
],
[
1.56654766,
-0.10491907,
-0.55721603
],
[
0.24277985,
0.75509803,
-0.83489856
],
[
-0.52552548,
-0.46968883,
0.55903957
],
[
0.1795478,
-0.2114407,
1.31738411
],
[
0.35898001,
-0.20481872,
0.94610349
],
[
-0.0503049,
0.74455282,
-0.06811661
],
[
-0.10194802,
-0.0324422,
-0.47489371
],
[
1.03995198,
0.05258899,
0.34781207
],
[
0.40286521,
0.02701326,
-1.37279284
],
[
1.56469854,
0.03799109,
-0.61467332
],
[
0.33911593,
0.0974246,
0.21961912
],
[
-0.06262019,
-0.86462641,
-0.0253053
],
[
-0.8116232,
0.4866129,
0.94103309
],
[
-0.28904296,
0.35925404,
-0.28430141
],
[
0.1353025,
-0.4168349,
0.35641642
],
[
0.96460642,
0.05673115,
-0.26895465
],
[
-0.2718965,
0.07820033,
0.14388194
],
[
0.01176244,
0.27620499,
-0.13965541
],
[
-0.32218186,
-0.34003896,
0.2373084
],
[
-0.22124581,
-0.18394794,
-0.67688893
],
[
0.00354857,
-0.38915736,
-0.57479737
],
[
0.34032588,
0.1239478,
0.17649213
],
[
-1.47305929,
-1.17187321,
0.84017695
],
[
0.79581406,
0.84187553,
0.43326458
],
[
-0.33490245,
0.69822208,
0.79448831
],
[
-0.54193276,
-0.30583591,
1.10360062
],
[
0.46733812,
0.35995377,
-0.80173407
],
[
0.24889473,
-0.14343214,
0.59561377
],
[
-1.19135539,
-1.08323749,
-1.6434154
],
[
0.1837643,
-0.20705715,
0.88876814
],
[
-0.4709664,
-0.29513302,
-0.17891035
],
[
-0.8299277,
-0.34956136,
-0.66554611
],
[
0.74557468,
1.03802233,
0.65415738
],
[
0.01135955,
0.11242706,
0.29383518
],
[
0.15836441,
0.45742853,
-0.57083107
],
[
0.71175182,
-0.53292464,
0.54093101
],
[
-0.2273168,
-0.16395091,
-0.25479077
],
[
0.4401751,
-0.26202519,
-0.82096745
],
[
-0.2416573,
0.01601476,
0.058218
],
[
0.2541413,
0.02861802,
-0.32427915
],
[
-0.29046064,
0.54650651,
0.02359651
],
[
0.07164321,
0.09511364,
0.05242311
],
[
-0.20478942,
1.02384114,
0.06956418
],
[
0.28839289,
-0.27572066,
0.1847413
],
[
-0.39859406,
0.9486065,
0.2698337
],
[
-0.57540955,
-0.34700118,
0.7727597
],
[
-0.05629621,
-0.28798375,
-0.41296979
],
[
-0.22803785,
0.44895077,
-1.06952049
],
[
0.91223774,
-0.1447,
-0.59196421
],
[
0.2568964,
0.08204044,
0.18311531
],
[
-0.3561505,
-0.24334135,
-0.37751748
],
[
0.05560796,
-0.48111039,
-0.4250706
],
[
-1.05276539,
0.25067668,
0.27436934
],
[
0.20996335,
-0.29289014,
-0.2421652
],
[
0.47634559,
-0.15640154,
0.41869428
],
[
0.00967546,
-0.6344021,
0.76183508
],
[
-0.08844025,
0.28217948,
-0.33536024
],
[
0.38940916,
-0.12506307,
0.73777969
],
[
-0.40718012,
-0.82576321,
-0.16451
],
[
-0.11526079,
1.17669295,
0.04890827
],
[
-0.24763127,
-0.56495123,
-0.60931515
],
[
0.76821684,
0.9507628,
1.04792566
],
[
0.3487091,
-0.54617028,
-0.409793
],
[
-0.20725935,
0.29977022,
-0.3188466
],
[
0.45523421,
0.657282,
0.86627055
],
[
-0.61344211,
0.94634196,
-0.37072991
],
[
-0.48484053,
1.01892542,
0.62950258
],
[
0.64790319,
0.78790285,
0.40491523
],
[
0.41778208,
0.47764805,
0.25019619
],
[
-0.18797075,
-0.68374245,
0.09445242
],
[
0.77765319,
-0.31599815,
-0.94568252
],
[
-0.69644532,
0.2535834,
-0.21364143
],
[
0.17672517,
-0.04424336,
0.34926383
],
[
-0.21571994,
-0.37680653,
-1.05073074
],
[
-0.40025404,
0.15632024,
0.35042367
],
[
0.3592688,
-0.70326691,
-0.51595623
],
[
-0.46369837,
-0.21868655,
-0.30309559
],
[
-0.33117219,
0.37002961,
0.21397527
],
[
-0.10781583,
-0.32377409,
0.2688609
],
[
0.07843078,
-0.77117367,
-0.62847637
],
[
-0.57097065,
-0.55137682,
0.17774164
],
[
0.03565596,
-0.47853438,
-0.12934086
],
[
0.1574847,
0.54219177,
0.05953978
],
[
0.61653688,
0.00636118,
1.03473125
],
[
-0.12935957,
-0.89358124,
-0.01254639
],
[
0.00445331,
-0.00833344,
-0.04445087
],
[
0.72092566,
-0.36725905,
0.26021337
],
[
-0.26007932,
0.42757871,
0.04842415
],
[
0.00820765,
0.15927384,
0.20577286
],
[
-0.60164183,
0.0582868,
0.27701082
],
[
-0.01379956,
0.62580147,
0.47058644
],
[
-0.27494248,
0.53441748,
-1.23841265
],
[
0.30404134,
-0.01027766,
-0.5176893
]
] |
[
[
0.027133410808536998,
-0.009051451950883442,
0.0031521947920312584
],
[
-0.009051451950883442,
0.028244742060587684,
0.006933335067923618
],
[
0.0031521947920312584,
0.006933335067923618,
0.03519923776059135
]
] | true
| null | null | null | null | null | 2.300771
| 0.853008
| null |
CO_4352693912601845593931532
|
4352693912601845593931532210493109638797659148804646746777382788187147087792059979791802678107927365013857441997647385870490891207370498289228279432578789
|
1850976775704534839301795686661942948698216948487709446527788509641101192211796219579881421292134315707561877189746227737043218143983097909862390025966209
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04421935,
1.53281112,
8.62116056
],
[
1.0101267,
10.33606986,
6.47637184
],
[
2.02503265,
5.65551436,
4.13204616
],
[
2.10474998,
7.02482873,
1.02702381
],
[
10.91249137,
5.24260445,
10.22126389
],
[
9.25151572,
8.55740204,
4.78922799
],
[
7.54638043,
0.33959967,
7.89566618
],
[
5.85675223,
2.54747145,
6.12470189
],
[
9.68374489,
2.41808412,
0.17735778
],
[
9.7127311,
0.7226484,
5.39463626
],
[
1.28392717,
9.94258922,
9.74078884
],
[
5.99466788,
6.42097793,
4.6589573
],
[
4.35378179,
10.54345741,
5.97354971
],
[
6.29882667,
2.66916057,
10.02094746
],
[
5.23671592,
6.45553453,
9.56682823
],
[
10.96831195,
5.99548802,
7.0147776
],
[
7.21303909,
4.9516192,
1.34935124
],
[
3.92780992,
1.06196302,
2.92598768
],
[
8.31024539,
7.92527438,
8.22127737
],
[
10.13159197,
5.95101931,
2.13604401
],
[
2.44309331,
2.13142722,
5.97551833
],
[
4.18312736,
9.54678512,
0.19377135
],
[
0.52069473,
2.78836705,
3.31496266
],
[
9.18387467,
10.62787333,
10.9881679
],
[
2.88670778,
7.58233,
6.84900067
],
[
3.05519928,
1.2785965,
11.06564197
],
[
2.83723582,
4.13736209,
8.6108356
],
[
3.80806257,
4.21645607,
0.68304403
],
[
7.26966146,
8.1585393,
0.32078718
],
[
7.34886726,
10.96100813,
2.35432028
],
[
3.56294229,
8.49872256,
3.63504503
],
[
8.64424702,
3.88703464,
4.82995829
],
[
0.95689197,
5.26322469,
8.43128612
],
[
7.73636839,
7.31670958,
5.13424556
],
[
5.91314269,
0.3909077,
6.6670372
],
[
10.6084274,
10.07886764,
5.33387735
],
[
3.70898123,
8.24380188,
1.65585809
],
[
0.15211848,
4.79514145,
3.33622472
],
[
10.06415701,
2.36573831,
4.16229345
],
[
3.66044226,
6.15136463,
8.16284204
],
[
9.80381412,
7.70071814,
6.75770306
],
[
8.01079867,
9.73973848,
7.49105721
],
[
1.22951972,
6.4663001,
5.9490994
],
[
8.42874321,
8.7001707,
10.11154206
],
[
9.37439161,
0.99995208,
7.31488121
],
[
1.56450769,
8.68558402,
7.90018724
],
[
3.36868286,
6.01754983,
11.04315678
],
[
2.74514493,
0.05436621,
6.65006598
],
[
9.79474832,
4.64755093,
0.42417013
],
[
1.88793035,
3.82118786,
5.06351438
],
[
2.73593763,
3.29976872,
10.49323929
],
[
4.87130549,
1.54567628,
10.66587083
],
[
8.61734069,
0.78489748,
1.10161316
],
[
5.63479975,
3.78354406,
1.14137773
],
[
8.51905434,
9.58871228,
1.26882805
],
[
11.05147528,
9.92594192,
10.88418312
],
[
2.78712329,
5.17487798,
2.22637905
],
[
2.07828902,
8.52451519,
10.99519392
],
[
6.62881175,
4.3771389,
5.28457987
],
[
10.17660484,
7.31825946,
3.64240652
],
[
8.38177802,
10.51929703,
4.03303743
],
[
1.36147579,
0.92622038,
9.98965682
],
[
3.27468203,
10.54781305,
10.05611824
],
[
9.91581024,
6.44930611,
9.00742575
],
[
9.88674575,
4.58885128,
6.08899579
],
[
8.35741099,
6.88007083,
1.51563076
],
[
6.05466544,
9.65370935,
1.25847929
],
[
6.03615329,
5.71598097,
2.82830451
],
[
5.45240304,
8.24246069,
4.14899471
],
[
2.35511958,
8.95275126,
5.31494341
],
[
9.92518817,
0.97799314,
10.08409192
],
[
6.58530026,
6.14883792,
11.11331605
],
[
4.40745814,
8.93235139,
7.01966393
],
[
0.10425283,
10.80995621,
8.24600638
],
[
5.1539702,
4.30591409,
9.68408082
],
[
1.97312722,
1.48298228,
3.8819138
],
[
1.63489276,
2.68489437,
7.94182742
],
[
0.28637242,
6.30845271,
0.56011907
],
[
3.4132395,
11.24885826,
1.31333766
],
[
5.9472017,
0.95341606,
2.81168451
],
[
4.36432688,
1.73698617,
4.98687291
],
[
6.64754131,
6.91942459,
8.20351037
],
[
7.42473515,
0.41216737,
9.85841542
],
[
3.76953315,
6.58511797,
4.94813287
],
[
0.3862184,
1.12554027,
6.17095671
],
[
1.7396996,
7.35333178,
3.05588778
],
[
8.64370592,
4.54085545,
2.83780604
],
[
10.77603191,
3.3192807,
9.76073814
],
[
3.19288165,
2.42963392,
1.55204156
],
[
7.78681378,
3.28181999,
11.17545444
],
[
11.22389349,
2.27727106,
1.52616169
],
[
3.94484334,
10.50280075,
3.94089997
],
[
7.90152945,
2.05587928,
5.38599827
],
[
5.36543639,
8.27976765,
10.41793119
],
[
6.72018367,
2.34041008,
8.09388597
],
[
3.98759325,
3.17745771,
7.14848478
]
] |
[
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_4010"
] | 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_3678964008176306929154617
|
3678964008176306929154617456017065722314926657377335092477863313105572878439282610270962969386683886893903840178435143136728093388258363408309023603589494
| 2025-04-16T17:13:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.345703
|
[
[
0.20714977,
-0.28207988,
0.09325876
],
[
1.08266858,
1.10258475,
-0.30921431
],
[
-0.61715635,
-0.27604551,
1.51184317
],
[
-1.57109413,
-1.20400494,
-0.07225062
],
[
-0.85822764,
1.10357613,
-0.38269846
],
[
-1.9049588,
0.94640536,
0.77901122
],
[
0.56014375,
0.54571964,
-0.04610737
],
[
0.93233819,
0.16907137,
0.47021009
],
[
-0.41108204,
0.10789289,
0.59953921
],
[
0.71427244,
0.12857062,
0.06828205
],
[
-0.05089929,
0.16881464,
-0.14236555
],
[
-0.44985186,
0.734124,
-0.50344485
],
[
0.8034623,
1.00713072,
-0.80612454
],
[
-0.94361759,
-0.43100699,
0.31463332
],
[
0.42263673,
0.24115956,
-0.78632262
],
[
0.23495641,
0.28522596,
0.25324086
],
[
-0.35835958,
-0.5706258,
0.6150214
],
[
-0.67262156,
-0.87400991,
-0.15292581
],
[
0.1314742,
0.0287434,
0.44063691
],
[
0.53363307,
0.28453838,
0.03276197
],
[
-1.1891198,
-0.46939348,
-0.08930682
],
[
0.56281916,
0.64201396,
0.3107428
],
[
0.21561294,
-1.15013684,
0.19620411
],
[
-0.5923334,
0.34308061,
-0.28188789
],
[
1.30220769,
-1.04458402,
-1.59745367
],
[
0.94412868,
0.11966927,
0.26445617
],
[
0.35881659,
-1.13664215,
-1.22586047
],
[
0.5015317,
-0.35332487,
0.92164639
],
[
0.58367289,
1.66047831,
0.8055862
],
[
1.03784628,
-1.16574558,
-0.60935518
],
[
-0.52430783,
-0.53812322,
-0.62473191
],
[
1.00349682,
-0.65943465,
-0.46284722
],
[
-0.30643448,
-0.34820033,
0.5239893
],
[
-0.1692515,
-0.18288622,
-0.05473397
],
[
-0.86869541,
-0.29156957,
0.0216751
],
[
-0.23924739,
-0.4011308,
-0.03017781
],
[
1.13451038,
0.66749111,
0.6089167
],
[
0.55845903,
0.68180141,
-0.23660065
],
[
-0.18847974,
0.06593743,
0.31218153
],
[
0.5144693,
0.86942709,
0.44214057
],
[
0.01364015,
-0.00636433,
0.00541988
],
[
-0.11226335,
-0.60207182,
-0.16617313
],
[
-0.1388271,
0.09758507,
0.70953963
],
[
-0.08765455,
0.36032825,
-0.63871693
],
[
-0.61461329,
-0.29286505,
-0.42321455
],
[
-0.36806242,
0.32613527,
0.75318444
],
[
-0.36144032,
-0.3103418,
0.3090846
],
[
0.22263973,
-0.42752949,
0.25028594
],
[
0.08853682,
-0.60707374,
-0.87148761
],
[
-0.22859725,
2.07102118,
-0.9914579
],
[
0.11817702,
0.43038959,
0.35985093
],
[
-0.41749431,
0.48024538,
0.11690513
],
[
0.64493539,
-0.49727169,
0.28586767
],
[
-0.99836292,
0.54885379,
-0.07382014
],
[
0.22348154,
-0.23091122,
-0.632638
],
[
0.80790695,
-0.20186677,
0.15962093
],
[
0.81883545,
-0.71804527,
-1.21522848
],
[
-0.5585534,
0.8882848,
-1.17814317
],
[
-0.80259485,
0.36955905,
0.45980374
],
[
1.09585486,
-1.07455799,
-1.17287972
],
[
-0.04802002,
0.57260949,
0.38413321
],
[
-0.03235359,
0.05782294,
-0.49650876
],
[
0.46592345,
-0.06375629,
0.39262518
],
[
-0.39427746,
-0.39200414,
-0.42745519
],
[
-0.70320092,
0.22043656,
0.43276689
],
[
0.42441294,
0.91306298,
0.24353862
],
[
-0.81519795,
0.05336882,
-0.48932787
],
[
-0.14672433,
0.45999437,
0.69371859
],
[
0.55503139,
-0.56046206,
0.09388286
],
[
-0.27174647,
-0.75932077,
0.98586925
],
[
-1.03430217,
-0.1429264,
1.02771503
],
[
-1.07710394,
-0.12173274,
-1.49398948
],
[
-0.56789545,
-0.81189045,
0.33026429
],
[
0.06505039,
0.02207248,
0.07108304
],
[
-0.15802256,
-0.76854884,
0.36168139
],
[
0.01170027,
0.34311958,
-0.59380585
],
[
-0.00497007,
0.60178291,
0.74008315
],
[
0.56986464,
0.17420777,
-0.04192274
],
[
-0.15995878,
0.1126474,
-0.7346013
],
[
-0.66220692,
0.87027384,
0.25211099
],
[
0.79486896,
-0.23229177,
-0.11045708
],
[
0.55739425,
-0.01697426,
0.26641442
],
[
0.57666679,
0.00496144,
-0.64240788
],
[
0.64357491,
0.24453763,
0.16753417
],
[
-0.70193091,
-0.46007052,
0.55015775
],
[
0.0012257,
0.31421734,
-0.22432626
],
[
-0.31247524,
-0.87616074,
1.25961464
],
[
-0.11708748,
-0.8426846,
-0.58993702
],
[
0.23104117,
0.51250242,
0.08364319
],
[
0.86248344,
-1.01009684,
-0.8235211
],
[
-0.13503595,
0.20568903,
0.12951514
],
[
-0.00634742,
0.26969661,
0.48084609
],
[
0.10724534,
0.01512816,
-0.00835535
],
[
-0.45853885,
-0.11121857,
0.32533077
],
[
-0.27842665,
-0.28826281,
-0.44214206
],
[
0.41024513,
0.26288501,
0.651575
]
] |
[
[
0.028066176597650674,
0.0006196400865619222,
0.0040175983636472744
],
[
0.0006196400865619222,
0.029646137281845425,
0.0018201911587898763
],
[
0.0040175983636472744,
0.0018201911587898763,
0.028610335199568532
]
] | true
| null | null | null | null | null | 2.310575
| 0.960029
| null |
CO_6202387740093031798963157
|
6202387740093031798963157809845827763559237750863510874683255907325014745782868348620893783190915278749666168814367145952331412816774370359517872583420211
|
11088663499814953269200302845124901611756945591518746214615377105816394403135815054065647537059504501484145702831649125558476260920344036848038011418321938
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24413781,
1.54132573,
8.49833509
],
[
0.87550546,
10.36541,
6.40989649
],
[
2.04210107,
5.56760769,
3.95614082
],
[
2.38391884,
7.04026445,
1.12340805
],
[
11.15635928,
5.22484821,
10.28254113
],
[
9.29153747,
8.51113907,
4.76132784
],
[
7.50647729,
0.51089659,
8.09542588
],
[
5.78315433,
2.60049182,
6.17660109
],
[
9.7729275,
2.41633767,
0.05681022
],
[
9.55622966,
0.73141441,
5.34592588
],
[
1.29986365,
9.98561614,
9.80037662
],
[
6.06003519,
6.31038882,
4.4048656
],
[
4.34023017,
10.55303485,
6.10191454
],
[
6.27621289,
2.71032967,
10.08813011
],
[
5.21221961,
6.46819598,
9.64746733
],
[
10.91712855,
5.97436521,
7.0246376
],
[
7.42120395,
4.88921196,
1.15087541
],
[
3.94407485,
1.07077752,
2.98480561
],
[
8.38623042,
7.96284872,
8.35015396
],
[
10.21438414,
5.99726427,
2.11588681
],
[
2.48135457,
2.12728887,
5.92055924
],
[
4.13563638,
9.52536932,
0.24212191
],
[
0.53349497,
2.71765377,
3.2362966
],
[
9.2372909,
10.45549443,
11.09313449
],
[
2.67976775,
7.64976734,
6.98372795
],
[
2.83168355,
1.19138818,
11.13194523
],
[
2.83997961,
4.25115622,
8.57434074
],
[
3.80283172,
4.14512329,
0.4622023
],
[
7.19419113,
8.04954981,
0.47984388
],
[
7.38734616,
11.04738508,
2.33984666
],
[
3.5532323,
8.52211264,
3.83583606
],
[
8.59827,
3.86755812,
4.73406633
],
[
1.03627847,
5.34889547,
8.46488799
],
[
7.78168829,
7.17577868,
4.83263535
],
[
5.97915375,
0.44522383,
6.70375593
],
[
10.47253555,
10.13285997,
5.50035876
],
[
3.73340434,
8.30219642,
1.8220506
],
[
0.11512399,
4.71865803,
3.19454154
],
[
10.09033235,
2.24234896,
4.08314634
],
[
3.52417393,
6.17943915,
8.12843034
],
[
9.72057477,
7.63218048,
6.69728177
],
[
8.10210499,
9.93020047,
7.9755956
],
[
1.17275357,
6.49316416,
5.88301832
],
[
8.40055732,
8.62756573,
10.3200211
],
[
9.42172002,
1.20365367,
7.37307897
],
[
1.50175931,
8.78613288,
7.9821792
],
[
3.73055643,
6.13590376,
11.16383859
],
[
2.7330862,
0.17435828,
6.67369116
],
[
9.87686944,
4.6874953,
0.52645875
],
[
1.78878681,
3.59959192,
4.83124544
],
[
2.3996182,
3.5268247,
10.4029686
],
[
4.51382779,
1.80968009,
10.37155209
],
[
8.55370906,
0.81696567,
0.99014703
],
[
5.72546471,
3.6536008,
0.70282044
],
[
8.59678639,
9.54166858,
1.4076496
],
[
10.99504516,
9.76834843,
10.88837449
],
[
2.79742287,
5.15760574,
2.14755461
],
[
2.33515872,
8.52658759,
11.11841706
],
[
6.67690558,
4.32219919,
5.23059014
],
[
10.18697433,
7.60451553,
3.44354457
],
[
8.41917959,
10.49608164,
4.07839835
],
[
1.13079854,
0.78916499,
10.16843068
],
[
3.20371893,
10.67839905,
10.10939375
],
[
10.05708363,
6.42492106,
9.04782954
],
[
10.00853967,
4.60858101,
5.93793866
],
[
8.42132937,
6.70010159,
1.3861255
],
[
6.15015532,
9.6564247,
1.3732634
],
[
6.13016138,
5.61845279,
2.59609199
],
[
5.40297527,
8.21996598,
4.21746191
],
[
2.28093243,
9.19523447,
5.34743101
],
[
9.8871083,
0.91707732,
9.96188911
],
[
6.69498222,
6.17038615,
11.11588412
],
[
4.33964523,
8.87646486,
7.01714072
],
[
0.21568305,
10.85547982,
8.22582018
],
[
4.89977099,
4.44047778,
9.53887608
],
[
1.98309382,
1.30473253,
3.85400503
],
[
1.56435599,
2.63891271,
7.74240942
],
[
0.41551027,
6.36026275,
0.6067634
],
[
3.48666326,
11.17178661,
1.3594376
],
[
5.9311177,
0.91260079,
2.69128424
],
[
4.32981763,
1.8798006,
4.9198559
],
[
6.67925884,
7.02572025,
8.29298335
],
[
6.93877263,
0.72919121,
9.94827167
],
[
3.67265574,
6.42913407,
4.82118729
],
[
0.37470519,
1.03300015,
5.9664488
],
[
1.77064616,
7.35361797,
3.0972991
],
[
8.72978196,
4.64995971,
2.85319225
],
[
10.82171164,
3.32102488,
9.80886109
],
[
3.16037445,
2.39577442,
1.50832354
],
[
7.91106678,
3.35856206,
11.14981499
],
[
11.27146616,
2.24470755,
1.39504163
],
[
4.08924085,
10.52680716,
4.05747969
],
[
7.83178088,
2.03290476,
5.33442344
],
[
5.44673169,
8.35796693,
10.50611487
],
[
6.72334473,
2.63316591,
8.06289104
],
[
3.94233815,
3.29638356,
6.95216971
]
] |
[
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_3473"
] | 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_3677171533553523606597533
|
3677171533553523606597533418911830872546254829613965720528689185153351664069393371256838187848970168987521000119854075496604314801841680485021174489872092
| 2025-04-16T20:11:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.939934
|
[
[
-0.02003404,
0.11181582,
-0.12773134
],
[
0.11496465,
-0.44468409,
-0.70349801
],
[
-0.79503783,
0.31582637,
0.03335748
],
[
-0.14702827,
0.11619224,
1.16902959
],
[
-0.17267331,
0.44861815,
-0.09931673
],
[
-0.92762548,
-0.07743347,
0.34611002
],
[
1.09436638,
-0.00363002,
0.02976421
],
[
0.66665223,
0.41599482,
0.37173537
],
[
-0.19483852,
-1.04648764,
-0.62469856
],
[
0.1591855,
0.14279789,
-0.36925488
],
[
0.61288302,
-0.06880369,
0.49894405
],
[
0.95341032,
0.17483894,
-0.44527441
],
[
0.07073924,
-0.01658603,
-0.42210742
],
[
0.33711026,
-0.4714242,
0.62377842
],
[
0.38630613,
-0.65780183,
0.30406817
],
[
-0.22744084,
0.22957389,
-1.72303264
],
[
-0.17426305,
-0.16015284,
0.35828757
],
[
0.2407561,
-0.59346072,
-0.47692453
],
[
-1.08026081,
0.31707664,
0.37630235
],
[
-0.83890091,
-0.42448881,
-0.8448642
],
[
0.96252834,
-1.14894544,
0.37294795
],
[
0.01612932,
-0.39261097,
-0.48820794
],
[
-0.27675958,
-0.32291901,
-1.0819399
],
[
-0.78052265,
-0.53701244,
-0.30753906
],
[
-0.38593712,
0.15757545,
-0.21181234
],
[
0.06060359,
0.06427478,
-0.07276399
],
[
-0.00289999,
-1.58854444,
-0.07571627
],
[
0.61549192,
-0.05675949,
-0.55754679
],
[
-0.36283025,
0.14846157,
-0.54713534
],
[
-0.07422248,
0.22102055,
-0.63595939
],
[
-0.5684251,
0.47213912,
-0.69113543
],
[
-0.76836428,
-1.11061164,
-0.8828737
],
[
-0.16004986,
0.19195141,
0.60042418
],
[
0.12897531,
-0.09258876,
0.4242316
],
[
-0.11989494,
0.65962288,
-0.68807778
],
[
0.56844957,
0.17478449,
0.06590682
],
[
-0.56051946,
0.2441659,
0.17539486
],
[
-0.21416068,
0.23428189,
-0.25005759
],
[
-0.35926405,
-0.1370378,
0.94873554
],
[
0.79673579,
0.79692288,
0.21621819
],
[
0.03716954,
-0.39723826,
-0.00903992
],
[
0.19718067,
-0.30082765,
0.29653644
],
[
0.03650249,
0.08289273,
0.50234498
],
[
0.07084598,
-0.66032545,
-0.53527599
],
[
-0.50163528,
0.3336726,
0.53966433
],
[
-0.05245484,
-0.04414821,
-0.05703354
],
[
0.03168409,
-0.49635716,
0.00442021
],
[
-0.31421402,
0.23904746,
0.0955821
],
[
0.35381833,
1.26649941,
-0.31139734
],
[
-0.71282064,
0.94916205,
-0.51345725
],
[
-0.49838576,
1.36021535,
-0.9848973
],
[
0.05253887,
0.12653253,
0.08319056
],
[
-0.17638111,
0.06130874,
-0.41285457
],
[
-0.78948741,
0.32648706,
0.72519117
],
[
0.80961934,
0.98394972,
-0.02937458
],
[
-0.23593258,
0.36914983,
0.23982047
],
[
-0.05252975,
0.06446017,
-0.21985504
],
[
-0.18039199,
-0.04713325,
0.24960612
],
[
0.32554111,
0.03053578,
0.95306691
],
[
0.20355015,
-0.54650407,
-0.65390222
],
[
-0.12806638,
0.05460775,
-0.13242594
],
[
0.02499498,
-0.92408151,
-0.19599903
],
[
-0.66867818,
-0.10235147,
-0.20467606
],
[
0.22175107,
-0.02307322,
1.08549878
],
[
0.24384701,
0.2024203,
-0.07161506
],
[
1.66037034,
-1.60504357,
0.99314663
],
[
-0.17347674,
0.42234059,
0.5091158
],
[
-0.01187876,
-0.21575455,
-0.33590354
],
[
-0.69014548,
0.51090106,
-0.1299427
],
[
0.11384509,
-0.41089504,
-0.80163025
],
[
-0.16625145,
0.15671773,
0.70270492
],
[
-0.44639334,
-0.38675991,
-0.8485039
],
[
-0.25419923,
-0.5402349,
0.54189213
],
[
0.04426519,
0.51681113,
0.79541547
],
[
-0.55952372,
0.75456088,
-0.30817555
],
[
0.23178359,
-0.07208028,
-0.37768786
],
[
-0.05433205,
1.29652558,
-0.32894622
],
[
0.02160263,
-0.43818384,
-0.12517571
],
[
0.19957996,
1.74488618,
0.41347147
],
[
-0.69840425,
-0.46567118,
-0.03922245
],
[
-0.05125114,
-0.82198608,
-0.35530737
],
[
0.97191031,
0.02423471,
-0.00296522
],
[
0.41874492,
0.17196679,
0.54906587
],
[
0.65281616,
-0.02366499,
0.36928044
],
[
0.07199705,
-0.00555574,
0.73322713
],
[
-0.04433386,
-0.12134048,
0.89428458
],
[
0.6568669,
0.49685283,
0.19122638
],
[
0.00442652,
-0.43076123,
0.38947707
],
[
0.86582969,
0.08483962,
0.56688725
],
[
0.35693221,
0.13554121,
-0.33685465
],
[
0.84467328,
0.51102505,
2.00740687
],
[
0.36912475,
0.54805202,
-0.31334668
],
[
0.77875384,
0.03748602,
-1.02310448
],
[
-0.15802369,
-0.79963319,
-0.51132843
],
[
-0.66595574,
-0.62621705,
0.43354787
],
[
-1.21013778,
0.32403085,
0.72039378
]
] |
[
[
0.029627065639179252,
-0.002440529901158823,
0.005726674026374609
],
[
-0.002440529901158823,
0.021977438450211596,
0.006861828725543715
],
[
0.005726674026374609,
0.006861828725543715,
0.030723271043252013
]
] | true
| null | null | null | null | null | 2.513829
| 0.862266
| null |
CO_3416197065568788003411486
|
3416197065568788003411486667943988444861419825719816569125610242081356634615091402293390985559715691818737861580751860806730267489563159487400711760682491
|
7532863945856600864659724090235807156948672078346785382245515116562882092570332794642632327755304920713105319072152848588334339398566801651950685225130698
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15029817,
1.5930892,
8.88650069
],
[
1.05105991,
10.46610071,
6.31243063
],
[
1.92195956,
5.63369387,
4.07221242
],
[
2.23209549,
6.99669598,
0.86978902
],
[
10.75916062,
5.31400034,
10.31894944
],
[
9.15241659,
8.62994754,
4.99059501
],
[
7.51647868,
0.23908333,
7.78130603
],
[
5.81278938,
2.50578255,
6.08893563
],
[
9.63904449,
2.53923158,
0.25066167
],
[
9.69358438,
0.67743544,
5.28103587
],
[
1.42187929,
9.96112516,
9.65513585
],
[
5.91489594,
6.35262516,
4.58699085
],
[
4.47285424,
10.1881458,
6.00203401
],
[
6.2202193,
2.89058838,
9.88144839
],
[
5.190986,
6.62225545,
9.50658436
],
[
10.92036575,
5.9320593,
7.24867528
],
[
7.2664049,
5.07257021,
1.21001283
],
[
3.92259198,
0.95213945,
3.03888371
],
[
8.33781472,
7.9234646,
8.16933387
],
[
10.09192166,
6.17601717,
2.34463736
],
[
2.42144583,
2.13862601,
5.85645358
],
[
4.21188403,
9.49001048,
0.33218448
],
[
0.49141883,
2.80664649,
3.28887513
],
[
9.25809943,
10.6256942,
10.88763807
],
[
2.72216146,
7.55123457,
6.93370934
],
[
3.22009172,
1.09403244,
11.05628852
],
[
3.08943027,
4.15221514,
8.6242141
],
[
3.6875004,
4.09194623,
0.80161764
],
[
7.23413573,
8.25858547,
0.30625907
],
[
7.48313366,
10.99715234,
2.33735722
],
[
3.53300044,
8.39789896,
3.70445156
],
[
8.58454595,
3.9222606,
4.90764944
],
[
0.86571185,
5.25971808,
8.70754182
],
[
7.65310922,
7.24325602,
4.87876917
],
[
5.7764128,
0.20446022,
6.69863226
],
[
10.5648033,
10.0811451,
5.46140108
],
[
3.95653475,
7.99276995,
1.7176813
],
[
0.08255549,
4.87532555,
3.28455777
],
[
10.02086113,
2.42744573,
4.05998749
],
[
3.43625582,
6.06077626,
8.13588077
],
[
9.83946164,
7.66639323,
6.73697146
],
[
7.93773983,
9.5942692,
7.11277233
],
[
1.14956594,
6.36274358,
5.95461497
],
[
8.41030425,
8.75381579,
10.03141766
],
[
9.42900096,
0.75444104,
7.19288313
],
[
1.51010217,
8.70073469,
8.01215821
],
[
3.4123516,
5.88734508,
11.01198057
],
[
2.90501498,
0.10204629,
6.39984967
],
[
9.53948957,
4.63750785,
0.61694708
],
[
1.85829587,
3.74902587,
4.89381855
],
[
2.97050239,
3.12001474,
10.45416672
],
[
5.05803235,
1.43770906,
10.36904089
],
[
8.78904978,
0.76783076,
1.20609394
],
[
5.62225114,
3.94753014,
0.63724341
],
[
8.53102571,
9.54749186,
1.17869875
],
[
11.02660431,
9.75453533,
10.52202768
],
[
2.71158374,
5.00695262,
2.27382268
],
[
2.30896026,
8.5324972,
10.97063542
],
[
6.48638377,
4.34337446,
5.174055
],
[
10.15097853,
7.6426909,
3.66244215
],
[
8.44700214,
10.58854993,
4.12536059
],
[
1.34341592,
0.93041141,
10.26998742
],
[
3.41656177,
10.61892242,
10.08828827
],
[
9.66313565,
6.24219455,
8.88121217
],
[
9.78083462,
4.61989266,
6.30065889
],
[
8.24591359,
6.97286382,
1.42272946
],
[
6.08837267,
9.72931008,
1.24571384
],
[
6.03648706,
5.88043484,
2.74204403
],
[
5.29083118,
8.37280955,
4.68752079
],
[
2.34101519,
9.00673748,
5.47699474
],
[
9.95117159,
1.06270465,
10.11367156
],
[
6.62172851,
6.28929387,
11.03045092
],
[
4.30835799,
8.73054738,
7.26294644
],
[
0.49427274,
11.037509,
8.09290551
],
[
5.09921165,
4.43129336,
9.31691963
],
[
2.00481076,
1.50362676,
3.74968695
],
[
1.72115766,
2.45746644,
7.85125887
],
[
0.1977938,
6.44456605,
0.62286304
],
[
3.37786071,
10.96321218,
1.35448591
],
[
6.00492146,
0.91665065,
2.77315645
],
[
4.32060388,
2.06516147,
4.80515938
],
[
6.55539807,
6.97821635,
8.1612116
],
[
7.63262686,
11.16356034,
9.6270329
],
[
3.61656665,
6.51243312,
4.79320568
],
[
0.43116023,
1.01476807,
5.59602402
],
[
1.78145172,
7.38542195,
2.88419103
],
[
8.54433216,
4.73859951,
3.04355318
],
[
10.72739415,
3.39901932,
9.86888574
],
[
3.25404537,
2.2097424,
1.48386474
],
[
7.72434604,
3.14903583,
11.17268754
],
[
11.24748354,
2.43189439,
1.37378693
],
[
3.85100168,
10.41335564,
3.98153216
],
[
7.78851367,
2.0867173,
5.52437288
],
[
5.41954304,
8.43723391,
10.41509065
],
[
6.86294292,
2.37560635,
7.99460999
],
[
4.1259546,
3.21190034,
7.04326202
]
] |
[
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_5585"
] | 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_3662801620069096784682930
|
3662801620069096784682930222278292834082704336340938634931981536242942742727922139679051306545253603697560211803264629433605799899853616475704261597673583
| 2025-04-16T21:22:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.988142
|
[
[
-0.83602246,
1.43004632,
1.11491926
],
[
-0.08205263,
0.06632257,
-0.27169851
],
[
0.58820276,
0.17208606,
1.13743937
],
[
-0.34914933,
0.36293643,
0.38303869
],
[
-0.44289859,
0.10024547,
-0.87132671
],
[
-0.09822723,
-0.04149152,
-0.73891938
],
[
0.30256293,
-0.72147775,
-0.43602128
],
[
-0.36802817,
0.50794586,
0.40407
],
[
-0.34617211,
-0.39569995,
-0.119502
],
[
-1.5126839,
-0.10873055,
0.16640234
],
[
-0.33859628,
-0.24858058,
0.87855668
],
[
0.15904277,
1.16810499,
0.94743094
],
[
1.57938448,
-0.26764991,
-0.34172685
],
[
1.01692625,
-0.22501104,
1.82651239
],
[
-0.68008715,
0.04306391,
-0.01634048
],
[
-1.22851108,
-0.04429759,
-0.74544046
],
[
0.23799689,
-1.11081888,
0.33937135
],
[
0.89906152,
-0.99860591,
-0.31034203
],
[
1.51838095,
0.79396076,
-0.19669652
],
[
0.93348034,
1.39487352,
0.57528536
],
[
0.83641028,
0.72144142,
0.80538303
],
[
-0.58156792,
0.07052986,
-0.35524836
],
[
-0.84747119,
-0.59760228,
-1.18030898
],
[
0.22880125,
0.00852254,
-0.09290069
],
[
1.85284512,
-1.71214568,
-0.26258982
],
[
-0.55632996,
-0.89897412,
-0.26327623
],
[
-0.89502418,
-0.44485896,
-0.28725925
],
[
0.23629987,
0.04698333,
0.66093841
],
[
0.32538867,
-0.00653036,
0.41668078
],
[
-0.70599956,
0.14259463,
-1.09115714
],
[
1.1373418,
-0.51737873,
-0.55526562
],
[
1.19230076,
0.31171446,
0.4763556
],
[
0.20757687,
0.09300462,
0.17526639
],
[
0.23205326,
-0.23838825,
-0.12333224
],
[
-0.15405361,
-0.84099932,
-0.00220611
],
[
-0.46445597,
0.96261189,
-0.19747446
],
[
-0.37841654,
-0.45755277,
0.15746212
],
[
-0.75458184,
-0.06110221,
0.2259018
],
[
1.1351389,
-0.18391506,
0.0465966
],
[
-0.10816891,
-0.20276795,
-0.17142298
],
[
0.05749361,
-0.71331415,
0.34851062
],
[
-0.20943879,
0.49853968,
-0.16946526
],
[
-0.83360493,
-0.42077185,
0.17852961
],
[
-0.22897828,
0.387601,
0.98119567
],
[
0.73411578,
0.25906959,
-1.51490462
],
[
-0.21516258,
0.63430891,
0.1706529
],
[
0.70409282,
0.26951501,
-0.29688881
],
[
0.56677351,
0.73322369,
-0.40418951
],
[
-0.32106001,
-0.67999376,
-0.17545992
],
[
-0.59880845,
-0.55190315,
-0.08571675
],
[
0.3498077,
-0.27603467,
-0.56949681
],
[
-0.16815293,
-0.09296976,
-0.06066935
],
[
-0.13210134,
-0.94446102,
1.13586795
],
[
0.42579887,
0.92321508,
-0.70927307
],
[
0.42059877,
0.87951691,
-0.47027622
],
[
-0.16246464,
0.09811838,
-0.28132424
],
[
0.87789601,
-0.46275816,
-0.27185922
],
[
0.15371569,
0.2937476,
0.52128289
],
[
-0.22995154,
0.35846143,
-0.19832449
],
[
-0.02440447,
-0.67628851,
0.32940078
],
[
0.63601856,
0.15079162,
0.21364396
],
[
-0.12003108,
0.01952726,
-0.04989325
],
[
1.04137902,
-0.31628664,
1.00058093
],
[
-0.05726627,
-0.31827296,
-0.19297511
],
[
-0.03808849,
0.01834219,
-0.9220795
],
[
-1.7992645,
0.48434628,
-1.23459699
],
[
0.14674661,
0.21231277,
0.08435996
],
[
-0.03537067,
-0.73121423,
-0.18291115
],
[
-0.69764657,
0.09315491,
-0.08694041
],
[
-0.81369151,
1.73194029,
0.34559152
],
[
0.12101686,
-0.73873903,
0.76191241
],
[
-0.10268862,
-0.16499637,
-0.82877398
],
[
-0.08031051,
-0.23176213,
0.62294847
],
[
-0.38421604,
-0.07047157,
0.18616843
],
[
0.77504346,
-0.11818149,
0.70917904
],
[
-0.76933914,
0.09515788,
0.00209795
],
[
0.57950646,
-0.89266088,
-0.99381938
],
[
0.02580644,
0.30017953,
-0.10729623
],
[
-1.07072984,
1.35876837,
0.15456712
],
[
1.08490401,
0.06711728,
0.17412265
],
[
-0.37255159,
-0.75580988,
-0.11471421
],
[
-0.85381203,
-0.65175148,
0.31211277
],
[
-0.50927146,
0.52687947,
-0.23565096
],
[
-0.31040391,
-0.18515941,
-0.12790638
],
[
1.06865308,
0.24578405,
-0.52850521
],
[
-0.52434423,
-0.23053307,
-0.51350558
],
[
-0.32518181,
-0.03197929,
0.32343167
],
[
0.00125602,
0.17782062,
0.86158572
],
[
0.06240126,
0.08002992,
0.15928046
],
[
0.2759248,
-0.11338593,
-0.55928153
],
[
0.2234016,
0.54043548,
0.28440553
],
[
-0.65939473,
0.67756531,
0.42847432
],
[
-0.55391356,
0.1060852,
0.53748323
],
[
0.59464778,
0.0163702,
-0.23305845
],
[
-0.42753416,
-0.10925258,
-0.39824817
],
[
-0.08411629,
0.11623681,
-0.4753796
]
] |
[
[
0.051347861953522776,
0.002146358026546982,
-0.0028477298949237044
],
[
0.002146358026546982,
0.04237137758638801,
0.007524780897114936
],
[
-0.0028477298949237044,
0.007524780897114936,
0.040844862707660856
]
] | true
| null | null | null | null | null | 2.536421
| 0.946193
| null |
CO_8010031405562537462502557
|
8010031405562537462502557699243629583760559831121848072512109490013293667833282654972233334974623852247110421843180336692408162369266247532876921093278732
|
4100883498893507331889934033470183790614991225934552790054891255423789582964412483119637997452419117070019713503211319684733668432360567391286762616504387
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27769243,
1.39789871,
8.34313202
],
[
1.04100482,
10.17152127,
6.38172783
],
[
2.01521027,
5.70640478,
3.90942455
],
[
2.26166777,
7.11603003,
0.7934283
],
[
11.31797952,
5.13043521,
10.27419069
],
[
9.17270679,
8.43005891,
4.80079263
],
[
7.56072228,
0.4329895,
8.52028473
],
[
5.9026905,
2.55918688,
6.4203062
],
[
9.69533797,
2.43291632,
11.28004931
],
[
9.77849246,
0.63504276,
5.38208924
],
[
1.35813969,
9.62382664,
9.64126486
],
[
5.75370702,
6.506059,
4.33763264
],
[
4.42948256,
10.76183757,
6.08273508
],
[
5.78744438,
2.56089878,
10.21149612
],
[
5.20823864,
6.53264391,
9.66532123
],
[
11.0035745,
6.05947687,
7.09582151
],
[
7.14198229,
4.79389021,
1.26666172
],
[
4.06777939,
1.29710955,
3.0773421
],
[
8.41064153,
7.83420915,
8.41581132
],
[
10.16006551,
5.66873425,
2.12069961
],
[
2.38907435,
2.17373346,
6.00279116
],
[
4.67202763,
10.10226055,
0.05503148
],
[
0.8658341,
2.66433486,
3.17895117
],
[
9.39743184,
10.35851178,
11.17363503
],
[
2.90471962,
7.6149352,
6.58060201
],
[
2.28021153,
1.21679663,
0.15813346
],
[
2.88659811,
4.36009076,
8.5794217
],
[
3.51980616,
4.18509803,
0.51283372
],
[
7.33459067,
8.02925134,
0.57376405
],
[
7.59413936,
11.03821177,
2.4292912
],
[
3.39453316,
9.04362231,
3.24070323
],
[
8.64831693,
3.70892435,
4.81773359
],
[
1.01079095,
5.31188035,
8.37048246
],
[
7.37613964,
7.54801415,
4.92055788
],
[
5.99919505,
0.5395258,
6.8904044
],
[
10.69159718,
9.91662371,
5.35563066
],
[
3.42559448,
8.84935155,
1.14892344
],
[
0.37421372,
4.66561126,
3.15152267
],
[
10.36955888,
2.21392618,
4.1566059
],
[
3.67330107,
6.3138722,
8.18246063
],
[
9.65189039,
7.75246836,
6.68198881
],
[
7.91260216,
9.78992375,
8.26909827
],
[
1.27969207,
6.51165172,
5.78822045
],
[
8.54000676,
8.50854256,
10.3788882
],
[
9.24817554,
0.88787189,
7.40694911
],
[
1.59684472,
8.62314188,
7.68628316
],
[
3.73834006,
6.14254571,
11.24384414
],
[
2.68637809,
0.08344724,
6.72651077
],
[
10.02662232,
4.40295396,
0.43123807
],
[
2.16701424,
3.77456494,
4.77184698
],
[
1.86618441,
4.26784646,
10.54814263
],
[
3.74584657,
2.23044908,
10.64519497
],
[
8.83580673,
0.69657751,
1.04525114
],
[
5.36924731,
3.51743738,
0.96648651
],
[
8.64108267,
9.35877133,
1.52041308
],
[
11.26158158,
9.94792997,
11.077296
],
[
2.62100114,
5.28427692,
2.0039922
],
[
1.67564277,
7.80135832,
10.31002016
],
[
6.8114713,
4.14551076,
5.5188197
],
[
10.11153062,
7.30875759,
3.52554163
],
[
8.39753018,
10.47866473,
4.17685068
],
[
0.93835376,
1.12318769,
10.05820174
],
[
2.89259654,
10.7366709,
10.21595759
],
[
10.09249244,
6.46157431,
8.99732149
],
[
9.87026284,
4.65274156,
6.26468835
],
[
8.50840615,
6.55855051,
1.50835594
],
[
6.25917256,
9.74994663,
1.26890067
],
[
6.07613301,
5.58731885,
2.71513294
],
[
5.07599513,
8.10359392,
3.42429374
],
[
2.39264328,
8.94178664,
5.10392157
],
[
9.2059051,
0.75715119,
9.87474583
],
[
6.54185665,
6.1872937,
11.28658544
],
[
4.52521274,
8.92289925,
6.59870709
],
[
0.30504284,
10.66599387,
8.21030006
],
[
4.6637557,
4.37811347,
9.64651225
],
[
2.12692655,
1.25009565,
4.07573727
],
[
1.44783971,
2.82192156,
7.79718757
],
[
0.30268743,
6.24176618,
0.7044068
],
[
3.68311382,
11.32309809,
1.42331758
],
[
5.96901154,
0.89903999,
2.62617829
],
[
4.49747358,
2.03082692,
5.03122607
],
[
6.78019018,
6.87891623,
8.43053293
],
[
6.19664488,
0.46299185,
10.19733158
],
[
3.83371302,
6.27915064,
5.06045994
],
[
0.27387864,
0.95597597,
6.27486376
],
[
2.06817467,
7.54335578,
2.94257629
],
[
8.69786106,
4.29683436,
2.8446543
],
[
10.51339309,
3.1299418,
9.52404105
],
[
2.77759537,
2.53154244,
1.83719164
],
[
7.64382238,
3.12798451,
11.28664028
],
[
0.22472425,
1.94424944,
1.29922217
],
[
4.32106929,
10.70813787,
4.07649827
],
[
8.0831911,
1.85743584,
5.17282461
],
[
5.27539704,
8.40294083,
10.48383621
],
[
6.73838856,
2.51083021,
8.42604553
],
[
3.99789453,
3.1052129,
7.28542495
]
] |
[
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_1049"
] | 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_3669268791522578937832077
|
3669268791522578937832077307322257277455544808246647845390651375175990239468347460615696235925073012496877016486392871117206821512011915044039453022721519
| 2025-04-16T18:10:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.988847
|
[
[
-0.10733035,
0.32805632,
-1.04483789
],
[
0.20205839,
0.29059701,
0.97404243
],
[
0.66016322,
-1.68134773,
-0.27806305
],
[
0.6948593,
-0.51955328,
-0.8413912
],
[
-0.46874299,
-0.80307199,
-0.36510893
],
[
-0.14500191,
1.16492524,
-0.47920286
],
[
-1.04067012,
0.26183842,
-0.9533145
],
[
-0.08273489,
-0.79833736,
0.93634564
],
[
0.44682039,
0.72928105,
-0.40198405
],
[
0.10961452,
1.80775704,
0.31098157
],
[
0.15557117,
0.15004005,
-1.25857198
],
[
0.69771306,
0.6084927,
-0.11816718
],
[
1.71438114,
-1.78187294,
0.72810503
],
[
-0.47301982,
0.60793221,
0.19268463
],
[
0.40645809,
-1.00387457,
-1.17503178
],
[
0.26757493,
-0.36996073,
-0.60504644
],
[
-1.21078876,
1.21240205,
0.78179988
],
[
-0.11453123,
0.38206952,
-0.08611968
],
[
-0.02524679,
0.43802499,
-0.13378517
],
[
-1.4285864,
0.48430928,
0.40442936
],
[
0.39485172,
0.66178312,
-0.01851814
],
[
-0.16564822,
0.72273871,
0.13298789
],
[
0.58137005,
1.51908423,
1.27737018
],
[
-2.99671409,
-0.19650049,
0.62064945
],
[
1.09606658,
0.7176249,
1.05829774
],
[
0.91265976,
-0.39119931,
0.68503846
],
[
0.38499588,
0.52738851,
-0.02121526
],
[
-0.2970568,
0.29840843,
0.30701173
],
[
0.10767674,
-0.30980135,
0.76222246
],
[
-0.79064121,
0.05634934,
-0.04124784
],
[
1.46654999,
1.1402651,
0.51738845
],
[
0.50115415,
-0.04125226,
0.02298663
],
[
0.0921356,
-0.38256979,
-0.99961312
],
[
-0.47899182,
-1.1294181,
0.22117943
],
[
-0.20347504,
0.09615854,
-0.129645
],
[
0.05468828,
-0.1857169,
-0.29422388
],
[
-0.16399385,
-1.1157877,
0.72815388
],
[
-0.89619641,
-0.72443618,
-0.46216081
],
[
0.28997416,
-0.36333775,
0.32963769
],
[
-0.34372312,
0.19148738,
-0.73372088
],
[
0.60455233,
-0.53541264,
0.87808681
],
[
0.09055435,
0.34736149,
-0.19873779
],
[
-0.08352754,
0.67502835,
0.1015014
],
[
0.63822862,
-0.13001139,
-0.22691052
],
[
-0.26405294,
-0.59618329,
-0.71533242
],
[
-0.31431543,
0.39028175,
0.17502807
],
[
-0.90998765,
0.48907483,
0.77488731
],
[
-0.60896353,
0.12801879,
-0.69962966
],
[
-0.49293522,
0.11706195,
0.80922415
],
[
-0.0358831,
-0.72752117,
0.8778929
],
[
0.70108376,
0.09239967,
0.43380598
],
[
0.1028339,
-0.234258,
-0.71758364
],
[
0.74322039,
0.04326201,
0.06567784
],
[
1.42539293,
0.04540763,
0.548646
],
[
-0.25467106,
0.54836055,
-1.11707462
],
[
1.39960586,
-0.42611447,
0.31914583
],
[
0.40747716,
0.38629375,
-0.49662334
],
[
-0.00555464,
-0.52756922,
0.59110689
],
[
-0.6769499,
0.82703854,
0.23996145
],
[
0.50952889,
-0.70599141,
-0.7196943
],
[
0.29276448,
0.23613093,
-0.15508564
],
[
-0.10338116,
0.05329904,
0.79653728
],
[
-0.21619067,
0.46881001,
-0.29734397
],
[
-1.06130543,
0.17836968,
-0.22855174
],
[
0.91859497,
0.89837772,
1.04148058
],
[
0.73804304,
-0.2544867,
-0.68456638
],
[
0.18296741,
-0.11596558,
0.17178112
],
[
0.10665265,
-0.50762508,
0.22891598
],
[
-1.24906328,
0.40642159,
-0.97574871
],
[
-0.00223955,
-0.53506206,
-0.56584852
],
[
1.23200913,
-0.31561702,
0.08517949
],
[
0.14348685,
-0.00765822,
-0.22674459
],
[
-1.35589406,
0.09403665,
-0.16296339
],
[
0.15113457,
-1.74930588,
-0.61859857
],
[
-0.79517186,
0.66345803,
-0.57916658
],
[
-0.7529198,
-0.04447636,
-0.43093821
],
[
1.00540314,
0.87227105,
-0.56588341
],
[
0.0031166,
-0.10336107,
0.40141979
],
[
0.10774397,
0.26618903,
-0.45795918
],
[
1.20187236,
-0.08778807,
0.08989572
],
[
-0.28464265,
0.17900922,
-0.21633706
],
[
0.39534832,
0.42563421,
0.87910018
],
[
-0.1269048,
-0.13762836,
-0.2940939
],
[
-0.1059521,
-0.65523915,
0.07829606
],
[
0.08653834,
0.30199837,
0.15250123
],
[
-0.51201721,
0.42626019,
0.40670657
],
[
-0.6963583,
-1.08020562,
-0.11855727
],
[
-0.90182983,
-0.6193266,
0.96709097
],
[
-0.73921221,
-0.11918517,
0.64183248
],
[
0.57185241,
-0.70690255,
-0.18449984
],
[
-0.20639141,
-0.60319018,
-0.74576337
],
[
-0.28266132,
0.10181475,
0.19663461
],
[
-0.0931795,
-0.65886373,
0.06835597
],
[
-0.19365625,
0.13277265,
0.14739229
],
[
-0.43960075,
-0.22021946,
0.01710219
],
[
0.12320356,
0.03355154,
-0.37089071
]
] |
[
[
0.045415985837858004,
0.001066778392476216,
0.0010033790464357773
],
[
0.001066778392476216,
0.04536092750105869,
0.006151826641359015
],
[
0.0010033790464357773,
0.006151826641359015,
0.031353946998001286
]
] | true
| null | null | null | null | null | 3.066613
| 1.008084
| null |
CO_4668195448737830068491483
|
4668195448737830068491483860329640354137958766593880792921350973909618169345967541764445530965344828874492857921967250038164944519213694162424811979256194
|
6760753021005642264638149591320615155413818470446702857176706462059834400869868544285556151667919248687888149941774311027721049781185951423559698688769293
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29528971,
1.6033131,
8.33682067
],
[
1.06671135,
10.33076367,
6.3422917
],
[
1.90911888,
5.71007657,
3.97585787
],
[
2.22252836,
7.33266023,
0.77978514
],
[
0.01547979,
5.13937253,
10.19637026
],
[
9.18282306,
8.38733177,
4.85524766
],
[
7.85719182,
0.42616243,
8.30684709
],
[
5.9235976,
2.57907784,
6.45846843
],
[
9.59399015,
2.40463175,
11.31695714
],
[
9.7443444,
0.52836574,
5.20718884
],
[
1.31644411,
10.02097907,
9.66625762
],
[
5.8584554,
6.42539373,
4.52825416
],
[
4.50438019,
10.80774094,
6.03505806
],
[
5.87990598,
2.47463512,
10.40018492
],
[
5.17672345,
6.53753692,
9.82565058
],
[
10.77539847,
5.95266821,
6.97691164
],
[
7.35814129,
4.7224771,
1.30111024
],
[
4.13095115,
0.87284981,
3.10596904
],
[
8.44287036,
7.70915639,
8.62482851
],
[
10.32761541,
5.82962147,
2.05719203
],
[
2.43218046,
2.12433277,
5.90956788
],
[
4.73024646,
10.17136934,
0.07575912
],
[
0.7889572,
2.51570633,
2.89367092
],
[
9.22828685,
10.34699223,
11.06562577
],
[
2.91258108,
7.64723779,
6.65111465
],
[
2.3212543,
1.29098446,
0.05261036
],
[
2.84690186,
4.29312201,
8.56831671
],
[
3.54425805,
4.22022077,
0.5499917
],
[
7.17669003,
8.0311283,
0.79595456
],
[
7.6184639,
11.0198886,
2.42621749
],
[
3.54254502,
8.49795068,
3.38143325
],
[
8.17100453,
4.05991861,
4.6160822
],
[
0.95473856,
5.37739597,
8.3672813
],
[
7.365514,
7.69268368,
4.91310915
],
[
6.20941,
0.2970384,
6.9120307
],
[
10.56604989,
9.98404836,
5.50992918
],
[
3.49061568,
8.90993111,
1.34695493
],
[
0.40691998,
4.72663856,
3.03294102
],
[
10.46451049,
1.69157609,
3.75996432
],
[
3.64685224,
6.24034511,
8.20937058
],
[
9.48667109,
7.59845002,
6.69408661
],
[
8.31458653,
9.82081796,
8.57966778
],
[
1.14595986,
6.37768828,
5.87054834
],
[
8.35981637,
8.40384958,
10.5908317
],
[
9.40186238,
1.14497079,
7.27520807
],
[
1.75370667,
8.87881846,
7.75608849
],
[
3.63764663,
6.23164923,
11.12399483
],
[
2.88230874,
0.17420805,
6.8738142
],
[
9.9402192,
4.49851114,
0.25927009
],
[
2.16216916,
3.82132222,
4.69112223
],
[
1.85815198,
4.1693828,
10.39817314
],
[
3.78846925,
2.3056713,
10.68779249
],
[
8.72444676,
0.66007313,
1.08669056
],
[
5.39119605,
3.69514875,
0.9145097
],
[
8.71060624,
9.38910938,
1.630082
],
[
11.03173161,
10.2865374,
10.86887124
],
[
2.91071046,
5.26895291,
2.19876372
],
[
1.65005215,
8.30530435,
10.50460385
],
[
6.4737469,
4.36822549,
5.7129988
],
[
10.13763526,
7.22171843,
3.68736966
],
[
8.4020876,
10.5344724,
4.26878772
],
[
1.08822514,
1.0126056,
9.86704955
],
[
3.03432538,
10.72083535,
10.39589261
],
[
10.0848825,
6.37190998,
8.95489527
],
[
9.59586485,
4.70293318,
5.82737221
],
[
8.31028425,
6.5975091,
1.6875405
],
[
6.25025088,
9.83350105,
1.41686359
],
[
6.61021587,
5.11107822,
3.24294309
],
[
5.43287384,
7.68871641,
3.15078512
],
[
2.33375601,
9.17903412,
5.21163795
],
[
8.81828229,
0.91250675,
9.99518145
],
[
6.47492551,
6.13680706,
0.07557298
],
[
4.64900519,
8.85300261,
6.62448522
],
[
0.18525776,
10.92882258,
8.15651958
],
[
4.82532654,
4.33229359,
9.76263324
],
[
2.2290015,
1.31934062,
3.95856138
],
[
1.44548917,
2.73736674,
7.67888225
],
[
0.34769543,
6.37043249,
0.52930428
],
[
3.45706526,
0.12550378,
1.41413317
],
[
6.01112427,
0.95966601,
2.64033468
],
[
4.56686028,
1.55279713,
5.21060572
],
[
6.76236166,
6.78596486,
8.42450425
],
[
5.85937457,
0.47410195,
10.66623587
],
[
3.7066777,
6.79616587,
4.82948936
],
[
0.46142486,
0.97390691,
6.00197272
],
[
1.8722191,
7.49970687,
2.83176807
],
[
9.02876859,
4.38650323,
2.73729026
],
[
10.63940364,
3.17209623,
9.51706726
],
[
2.58922617,
2.64274708,
1.60631306
],
[
7.66346046,
3.17626709,
11.31790576
],
[
0.01423955,
2.15533404,
1.1254332
],
[
4.34984341,
10.391164,
3.98002341
],
[
7.86237645,
2.22804552,
5.20035066
],
[
5.47423724,
8.44729852,
10.59249646
],
[
6.71068565,
2.35343555,
8.4432132
],
[
3.96996333,
3.15584342,
7.18434983
]
] |
[
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_49"
] | 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_3669246286860226750906560
|
3669246286860226750906560298912040466405576832141591932304683758310424909572633213902943694362446328505973391470268278180515895994851098055453243193274118
| 2025-04-16T17:54:05
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.560133
|
[
[
1.85695666,
-1.02056491,
-0.67726991
],
[
0.78595062,
0.19150648,
-1.51247447
],
[
0.20939118,
-0.42630863,
0.41504385
],
[
1.10943996,
1.55053064,
1.19220684
],
[
-0.33913619,
1.38897876,
-0.82504433
],
[
-0.01227898,
0.17249234,
-0.01908959
],
[
0.09017155,
0.15216716,
0.74797755
],
[
-0.74795396,
0.00334452,
0.10210327
],
[
-0.29109924,
-0.64573715,
0.70582923
],
[
0.07452367,
-0.3012837,
0.72970148
],
[
1.47766769,
0.49273223,
-0.53573695
],
[
-0.24341838,
-0.64914908,
-0.19204314
],
[
-1.52694464,
-0.1081816,
-1.07273997
],
[
-1.10314452,
-0.46695238,
-0.44632004
],
[
-0.86952229,
-0.18507719,
1.12808346
],
[
-0.43038864,
-0.0369363,
-0.30532132
],
[
-0.07824325,
0.40383379,
-0.1812724
],
[
-0.24958253,
-0.62864535,
0.63144314
],
[
0.68915968,
-1.20941526,
-0.62460776
],
[
-0.37232267,
-0.50547687,
-0.60389307
],
[
0.75272342,
-0.73249675,
1.02158477
],
[
-0.52176067,
-0.28879866,
0.15143599
],
[
0.19454487,
-0.44561212,
0.11909426
],
[
-0.63945405,
1.03776088,
0.25980678
],
[
-0.26549541,
0.23115628,
0.73800077
],
[
1.11644631,
-0.60364566,
-0.05381039
],
[
-0.94052442,
0.1131445,
-1.39186308
],
[
-0.41548042,
0.53719763,
0.76495871
],
[
-1.17075179,
-0.24567897,
-0.19154437
],
[
0.16546024,
0.21493281,
0.3923526
],
[
-0.57922816,
1.21151119,
-1.43933182
],
[
-0.11751539,
-0.33698585,
0.53420917
],
[
0.13004594,
0.38889468,
-0.03203229
],
[
0.67126522,
0.44570427,
-0.6148151
],
[
1.31312914,
1.15860805,
0.47859096
],
[
-1.01416902,
-1.31480281,
-0.43781047
],
[
0.42915757,
-0.22415418,
0.46143229
],
[
-0.60879211,
1.47141587,
-0.01646403
],
[
-0.37999623,
0.58738106,
0.08140449
],
[
0.53339619,
-0.76473861,
0.39299864
],
[
-0.25622353,
0.56536983,
-0.05007836
],
[
0.19950001,
0.26212022,
-0.22218654
],
[
0.53090394,
-0.43275709,
-1.10756413
],
[
0.42082002,
0.33101432,
0.22177599
],
[
-1.08705858,
0.3451835,
0.44674812
],
[
0.0032931,
0.48601176,
0.98758445
],
[
-0.29866521,
-1.08540544,
0.52212673
],
[
-0.20565628,
-0.74249395,
-0.29304291
],
[
-0.51301732,
-0.24395199,
1.38439268
],
[
0.20959945,
0.4030001,
0.22139562
],
[
0.01908375,
0.34421346,
0.883317
],
[
0.36674673,
0.44918882,
0.06674781
],
[
-0.29439308,
-0.20240319,
-0.26148704
],
[
0.27302132,
0.25511424,
-0.14323584
],
[
1.39080401,
0.43083696,
-0.35307371
],
[
-1.35494126,
-0.25860895,
0.51066394
],
[
-0.03642091,
0.01802916,
-0.71143295
],
[
-0.19234561,
-0.42417845,
-0.27504128
],
[
-0.29250966,
0.59221741,
-0.23403083
],
[
-0.06487741,
0.33926318,
0.92808018
],
[
0.31183846,
-0.43114358,
0.04154188
],
[
-1.33025806,
-0.14504826,
-1.01686342
],
[
-1.13512546,
0.10677124,
-0.15579352
],
[
0.76505553,
-0.75395459,
0.04741035
],
[
-0.5699068,
0.23728328,
-0.23905382
],
[
0.1138026,
-0.17694514,
0.00730966
],
[
0.57892568,
0.55939299,
0.77876805
],
[
0.03010852,
0.0360541,
0.74472034
],
[
2.81619257,
-0.70288816,
0.55674488
],
[
-0.63511118,
0.73516261,
-0.30062757
],
[
-0.43530942,
-0.26272429,
-0.11149981
],
[
0.24521378,
-1.5433909,
-0.11291582
],
[
0.33138239,
-0.07379755,
0.14411085
],
[
-0.36588367,
0.46153655,
0.5424077
],
[
-0.58136766,
-0.41605209,
0.63402058
],
[
0.13130518,
-0.36343463,
-0.4969091
],
[
0.00760347,
0.02766274,
-0.29117448
],
[
-0.91258935,
-0.55207603,
-0.47145019
],
[
0.37831838,
0.18052858,
-0.20592231
],
[
-1.01149106,
0.04248737,
-0.39875877
],
[
0.14966302,
-0.17924654,
-0.67769442
],
[
1.29217048,
0.63967623,
0.03882761
],
[
0.52911966,
-0.64385662,
-0.48710425
],
[
-0.60476873,
-0.11480381,
0.22741375
],
[
0.11037433,
0.53411072,
0.0883619
],
[
-0.84569554,
-1.11284465,
0.20856875
],
[
0.52456285,
0.47414993,
0.1522561
],
[
-0.12200548,
-0.00103421,
0.0147944
],
[
-0.07928209,
0.4988021,
-0.20201891
],
[
1.04642363,
0.05413144,
0.44491959
],
[
0.07461878,
0.20097909,
-0.30404522
],
[
0.2902825,
0.13120386,
-0.7196249
],
[
1.00076236,
-0.34024551,
-0.54310933
],
[
0.51382069,
0.03232679,
-0.02238459
],
[
-0.34475186,
0.50865985,
-0.54472984
],
[
0.2571568,
0.2510488,
0.27162788
]
] |
[
[
0.013532774607067841,
-0.004844318359934965,
0.008383916483123357
],
[
-0.004844318359934965,
0.016271449128363168,
0.006312954526168056
],
[
0.008383916483123357,
0.006312954526168056,
0.02307313367332841
]
] | true
| null | null | null | null | null | 2.955496
| 0.979865
| null |
CO_8007184861026291010293329
|
8007184861026291010293329220349560748844365383356317431617928439918134431386572158221786514521246087394540583257447709674588928941450001447510856453175460
|
10453756810889946401990327444625931967449536991436928924404557627037191634525186196061104273220553689482761341611913157682436248451104918064598033428021380
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07380806,
1.6624264,
8.97452711
],
[
1.09655871,
10.37905112,
6.55759725
],
[
1.8619245,
5.6943234,
4.04124955
],
[
2.26483234,
6.97375659,
0.90517755
],
[
10.89035172,
5.32959807,
10.281307
],
[
9.17814872,
8.54410919,
4.98434609
],
[
7.64481089,
0.22441144,
7.72089936
],
[
5.86955643,
2.63995084,
6.20772167
],
[
9.67787143,
2.54384429,
0.26854594
],
[
9.86237951,
0.55053971,
5.23724285
],
[
1.42079336,
9.96975658,
9.77841644
],
[
5.85393344,
6.63525769,
4.51288233
],
[
4.45856246,
10.22575595,
6.12201498
],
[
6.29285543,
2.88904892,
9.93816889
],
[
5.20790804,
6.55504878,
9.35382904
],
[
10.858895,
5.8279499,
7.17758065
],
[
7.28998917,
5.0465366,
1.22466987
],
[
4.05889249,
1.01343855,
3.04279705
],
[
8.17611891,
7.85859895,
8.15882231
],
[
10.20080726,
6.11499405,
2.13337907
],
[
2.41341397,
2.14710936,
5.82243049
],
[
4.21687742,
9.54587139,
0.25848643
],
[
0.47822908,
2.78050763,
3.35315571
],
[
9.21396415,
10.50897637,
10.84212307
],
[
2.69454205,
7.51686955,
6.91946979
],
[
3.16563975,
1.18348367,
11.14767529
],
[
3.01407539,
4.1243381,
8.61617409
],
[
3.7238635,
4.17155105,
0.69210472
],
[
7.21646356,
8.15541506,
0.30896456
],
[
7.51472498,
10.95184864,
2.27568243
],
[
3.25049344,
8.59193089,
3.75141006
],
[
8.54635788,
3.75206842,
4.78571062
],
[
0.86548628,
5.20632462,
8.7055255
],
[
7.45005284,
7.50405039,
5.17673954
],
[
5.88005032,
0.04531911,
6.63482751
],
[
10.70438655,
10.01707037,
5.55377964
],
[
3.68487523,
8.2411494,
1.76633968
],
[
0.17741261,
4.75417096,
3.038939
],
[
10.03596161,
2.25553248,
4.15811239
],
[
3.44383676,
6.13560806,
8.16522702
],
[
9.69820763,
7.42666061,
6.67066775
],
[
8.01433247,
9.57231615,
7.24426469
],
[
1.05978706,
6.4398337,
6.08639441
],
[
8.22696866,
8.68711906,
9.98276846
],
[
9.56606394,
0.8023246,
7.16985265
],
[
1.44138776,
8.71512956,
7.95964008
],
[
3.48152451,
6.02356741,
10.94644875
],
[
2.90030494,
0.1812522,
6.65173471
],
[
9.71047436,
4.74595488,
0.44085799
],
[
1.62196778,
3.83442712,
4.92975238
],
[
2.8538812,
3.22908433,
10.37352819
],
[
4.99804011,
1.58175807,
10.46709567
],
[
8.72501052,
0.76831974,
1.17454465
],
[
5.60363691,
3.99201653,
0.84384287
],
[
8.48922658,
9.49343109,
1.15100751
],
[
11.03861726,
9.77246808,
10.57655601
],
[
2.79767892,
5.1796748,
2.22842619
],
[
2.25658828,
8.6428971,
11.08826879
],
[
6.61836658,
4.39518121,
5.39116024
],
[
9.97822157,
7.48211479,
3.52581705
],
[
8.53161882,
10.55246384,
4.08211161
],
[
1.38241915,
0.86715252,
10.38585497
],
[
3.50809231,
10.71181839,
10.11490127
],
[
9.67912017,
6.3367784,
8.99923437
],
[
9.89864813,
4.4667424,
6.11114597
],
[
8.44067877,
6.82937822,
1.33643828
],
[
6.05299875,
9.6685923,
1.15279418
],
[
6.14508217,
6.15480258,
2.65234401
],
[
4.92921819,
8.56666134,
4.67552903
],
[
2.27561105,
8.9264198,
5.50857371
],
[
10.05742929,
1.0213459,
10.32626753
],
[
6.61226301,
6.32158831,
10.95423895
],
[
4.21213294,
8.72937081,
7.36554731
],
[
0.50371388,
11.08770106,
8.25934738
],
[
5.22111512,
4.44061351,
9.19770907
],
[
2.13370831,
1.69234854,
3.7706124
],
[
1.51950513,
2.67419667,
7.88035599
],
[
0.32845626,
6.48826934,
0.6138165
],
[
3.46505225,
11.15966309,
1.40085301
],
[
6.09768964,
0.79620222,
2.92008679
],
[
4.40433572,
1.99025319,
4.97059813
],
[
6.4884377,
6.83208338,
7.93732846
],
[
7.71197915,
0.03662595,
9.66057811
],
[
3.65643692,
6.46846925,
4.76140476
],
[
0.53797739,
0.88546255,
5.62918664
],
[
1.65065092,
7.47249714,
3.00806687
],
[
8.46286781,
4.43825821,
2.87788501
],
[
10.7661505,
3.35049055,
9.95606833
],
[
3.46165316,
2.35048545,
1.54767742
],
[
7.7551188,
3.27001867,
11.18508558
],
[
11.17784192,
2.36289878,
1.56062041
],
[
3.64314226,
10.61640544,
4.13252347
],
[
7.65937174,
2.05563603,
5.49889193
],
[
5.24181999,
8.30906802,
10.36863212
],
[
6.79079725,
2.16962072,
8.11205155
],
[
3.90431878,
3.20774931,
7.05964104
]
] |
[
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_4804"
] | 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_3669195175644436479594584
|
3669195175644436479594584311447558973252993543820203745110815490936653547058551855704871007295031607053189989051447789680667244740250234544116683865673083
| 2025-04-16T18:24:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.062472
|
[
[
-0.9121835,
0.06913851,
-0.01534203
],
[
-1.11382756,
0.21686442,
0.37827819
],
[
0.35260877,
0.56768858,
-0.29793441
],
[
0.37556906,
-0.29509285,
-1.28048416
],
[
-0.14047924,
1.81596855,
-0.3367951
],
[
0.0445888,
-0.90728105,
0.20401132
],
[
-0.22426401,
1.63646941,
-1.27126831
],
[
1.10047047,
0.09980041,
0.58405105
],
[
-0.5718923,
-0.59077155,
0.87658178
],
[
-0.17274073,
-0.65275683,
-0.19924993
],
[
-0.47289912,
1.31801683,
-0.35117381
],
[
-1.76516139,
-0.05096858,
0.70153888
],
[
0.60187119,
0.90815941,
1.84675546
],
[
-1.00945619,
-0.36999763,
0.06600729
],
[
-0.22921178,
-0.45112994,
0.83080493
],
[
-0.15229515,
-0.18184989,
-0.68334793
],
[
0.14294584,
0.60326951,
-0.60597168
],
[
-0.0096588,
-0.48757529,
-0.95561973
],
[
-0.37677546,
0.93063421,
0.01035687
],
[
0.34028236,
0.62384461,
-0.21720962
],
[
-0.08742368,
-0.34188737,
-0.04839378
],
[
0.16221571,
0.72806665,
-0.21559488
],
[
-0.32733862,
-1.2545861,
-0.53248153
],
[
0.80875846,
-0.42957096,
-0.67060356
],
[
-0.3919393,
-0.46799305,
-0.50021026
],
[
1.01626919,
-0.65843077,
0.45506706
],
[
0.52247896,
-0.44327732,
0.09842824
],
[
0.10774854,
-0.73007518,
-0.76619835
],
[
-0.3453648,
0.26029549,
-0.13021224
],
[
-0.00628483,
0.37519572,
-0.17046775
],
[
0.62394785,
1.08468357,
0.13379634
],
[
0.29162294,
-0.43363156,
0.73325086
],
[
0.57661459,
-0.09197126,
0.48073967
],
[
1.52149772,
0.82602909,
0.09455049
],
[
-0.3030113,
-1.58227573,
-0.76104794
],
[
0.5517019,
0.01500134,
-0.3820378
],
[
0.60963722,
0.06801406,
-0.43584688
],
[
-0.00477512,
1.15276771,
-0.40416383
],
[
-0.65358338,
-0.24551025,
0.49549795
],
[
-0.72834216,
0.11709061,
-0.58071916
],
[
-0.49279621,
-0.04203019,
0.35224015
],
[
0.75007922,
-2.41864493,
-0.15796452
],
[
-0.77600293,
0.25767973,
1.13473537
],
[
0.48254497,
0.30956912,
0.05709556
],
[
-0.31940713,
-0.27410971,
0.31354009
],
[
0.73341831,
-1.1014332,
-0.20695619
],
[
-0.15005083,
-0.62071473,
0.79399865
],
[
-0.06365137,
0.79646896,
-0.78284259
],
[
-0.27504222,
0.04395086,
0.05073436
],
[
0.42169307,
-1.00574322,
0.82332984
],
[
-0.19342547,
0.09873584,
-0.19027169
],
[
-0.4659154,
0.40658992,
0.17808963
],
[
0.48583095,
1.28607062,
-0.3346208
],
[
-0.52167225,
-0.26140152,
0.10108192
],
[
0.29176009,
-1.12596677,
0.4340839
],
[
0.09237326,
-0.29050932,
-0.14854388
],
[
-0.6890266,
-0.09634296,
-0.35126707
],
[
0.02530992,
-0.45988419,
0.75483308
],
[
0.36927257,
-0.17090142,
-0.29719862
],
[
-0.49389103,
0.29750223,
-0.02126203
],
[
0.39025614,
-0.67697025,
0.8741823
],
[
0.39977608,
0.47629235,
0.63802606
],
[
0.01807615,
0.11898564,
0.13280971
],
[
0.2673171,
-0.01325473,
-0.16913961
],
[
-0.001965,
0.04317773,
-0.62595756
],
[
0.56318587,
0.32696131,
0.47588855
],
[
-0.81996847,
-0.38912483,
-0.50610875
],
[
-0.40111678,
0.37115539,
-0.25069565
],
[
-0.71078258,
-0.1677943,
0.15962574
],
[
0.2314429,
0.39320789,
0.32590112
],
[
0.4250821,
0.59774314,
-0.10623737
],
[
-0.69957647,
-1.42978921,
-0.09869679
],
[
0.01145891,
0.06827985,
-0.69913761
],
[
-0.04592316,
0.09915746,
-0.2704514
],
[
-0.11176129,
0.71315927,
-0.19681567
],
[
-0.10957165,
0.12336057,
0.44321359
],
[
0.73776118,
0.55179863,
-0.01501017
],
[
0.26365609,
-0.33489466,
0.27543355
],
[
0.43334378,
0.41729248,
0.60933401
],
[
-0.87223795,
0.22389412,
0.37067258
],
[
-0.50098119,
-0.18228347,
-0.41042247
],
[
0.49101525,
0.07285142,
-0.87310768
],
[
-0.45554682,
-0.02572954,
0.23930391
],
[
0.41517075,
0.23200188,
0.02832299
],
[
1.19386648,
-0.68186769,
0.00458459
],
[
-0.63131262,
0.0680827,
0.15078546
],
[
0.52760733,
0.19398177,
0.58359634
],
[
0.56230866,
-1.05568816,
-0.17614585
],
[
0.19306246,
0.09725099,
0.3010053
],
[
0.38376954,
-0.60373356,
-0.13724941
],
[
0.06277682,
-0.19362729,
-0.20267948
],
[
-0.2653088,
-0.31693417,
0.22014082
],
[
0.33092672,
1.01059254,
-0.19942489
],
[
-0.27001236,
0.34730018,
-0.16596617
],
[
-0.20235401,
1.19314907,
0.52964647
],
[
-0.79023573,
-0.00588571,
0.10780755
]
] |
[
[
0.03169749203096099,
-0.006396317332906123,
0.0017280533269906021
],
[
-0.006396317332906123,
0.018895644298494062,
0.002918427244098256
],
[
0.0017280533269906021,
0.002918427244098256,
0.02642101595444776
]
] | true
| null | null | null | null | null | 2.537206
| 0.921377
| null |
CO_3212027087528981386450051
|
3212027087528981386450051388574764938000697433118718786154306295261527675405826165389460687465705096978183510193090830604570804988481774393475501899240379
|
7016234156703665540998033997770693882267178311136636844220873372864473024438794075455009159012745970845220572878655596322340280595130169432654317210070742
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0142238,
1.45043758,
8.5004357
],
[
1.06515682,
10.31255017,
6.4131713
],
[
1.92482515,
5.60214742,
4.20260331
],
[
2.17216545,
7.03286648,
1.11145163
],
[
10.84866815,
5.29440384,
10.244897
],
[
9.18161635,
8.73504351,
4.79257032
],
[
7.51876396,
0.18501316,
8.01415403
],
[
5.73922366,
2.45982366,
6.1810706
],
[
9.7548154,
2.55875557,
0.09587803
],
[
9.67109862,
0.83349027,
5.43646859
],
[
1.39808712,
9.91186223,
9.78937415
],
[
6.08252084,
6.39619839,
4.56504223
],
[
4.56651813,
10.24086866,
5.77795667
],
[
6.31190845,
2.82977962,
9.94733914
],
[
5.32074176,
6.44113977,
9.59730348
],
[
10.89011154,
6.02123137,
7.09974255
],
[
7.35893289,
4.94907538,
1.22985745
],
[
3.89379283,
0.99475283,
2.92717739
],
[
8.36577458,
7.88561155,
8.18275701
],
[
10.11463446,
6.02281365,
2.22535328
],
[
2.43483554,
2.07366973,
5.89986876
],
[
4.14693001,
9.49582616,
0.27453383
],
[
0.54881637,
2.84583835,
3.2930461
],
[
9.21714764,
10.6676652,
10.98999026
],
[
2.87047525,
7.64820511,
7.09216626
],
[
3.06707537,
1.2461865,
10.91676329
],
[
2.81492488,
4.21626007,
8.55486796
],
[
3.73174728,
4.28865273,
0.77072829
],
[
7.29073635,
8.16920505,
0.37868402
],
[
7.40475866,
10.99514384,
2.26634608
],
[
3.40200817,
8.33260777,
3.80104176
],
[
8.5090286,
3.86044668,
4.81956637
],
[
0.89513696,
5.35155621,
8.61130114
],
[
7.6468007,
7.363641,
5.02524384
],
[
5.77150155,
0.41933615,
6.6579944
],
[
10.50396361,
10.22051365,
5.50630621
],
[
3.61930783,
8.29880934,
1.83997837
],
[
0.14155232,
4.82635391,
3.30466909
],
[
10.17751087,
2.44444901,
4.23459649
],
[
3.6843663,
6.16223364,
8.25364714
],
[
9.91561062,
7.73088715,
6.60772507
],
[
7.86141944,
9.75730574,
7.2925484
],
[
1.32920594,
6.29452155,
6.00456095
],
[
8.32716098,
8.64628498,
10.02288209
],
[
9.33686791,
1.02779864,
7.38852636
],
[
1.49059823,
8.82641759,
7.96480726
],
[
3.4597328,
6.07483974,
11.06247502
],
[
2.82414067,
11.32277033,
6.50859512
],
[
9.73301031,
4.71907881,
0.533289
],
[
1.86098958,
3.72310238,
4.78628808
],
[
2.75621832,
3.37676888,
10.36354584
],
[
4.98574143,
1.49749056,
10.38820936
],
[
8.69168113,
0.73181038,
1.11983867
],
[
5.63621255,
4.02198863,
0.82176033
],
[
8.53855839,
9.5971861,
1.18423233
],
[
11.07504494,
9.93287232,
10.84175815
],
[
2.95788251,
5.26926085,
2.30698518
],
[
2.29186748,
8.52252311,
10.9906161
],
[
6.56492101,
4.44051641,
5.40607265
],
[
10.16479775,
7.54687677,
3.58643672
],
[
8.4031263,
10.6291351,
3.98857846
],
[
1.3672593,
0.80535469,
9.86155699
],
[
3.36137995,
10.60930499,
10.05368941
],
[
9.75531038,
6.34433283,
8.90212131
],
[
9.71050881,
4.69605557,
6.23487283
],
[
8.38822057,
6.81154891,
1.47615237
],
[
6.09452076,
9.65473059,
1.36209404
],
[
6.26373531,
5.80386702,
2.78741775
],
[
5.29780758,
8.54132065,
4.6615291
],
[
2.24635815,
8.86080425,
5.41727713
],
[
10.01966303,
1.04337224,
10.11868432
],
[
6.89474769,
6.25341647,
10.99013199
],
[
4.31278263,
8.91926066,
7.29242106
],
[
0.23046743,
10.80531982,
8.16646036
],
[
5.13627242,
4.32379858,
9.45775672
],
[
1.94924464,
1.40334109,
3.8019206
],
[
1.52444323,
2.73021949,
7.75616961
],
[
0.23834328,
6.46614896,
0.61266395
],
[
3.33662646,
11.19762479,
1.16956656
],
[
5.9025584,
0.89977687,
2.58420276
],
[
4.35328918,
1.88651552,
4.85770765
],
[
6.69056709,
6.9146996,
8.29056335
],
[
7.61708691,
11.2628719,
9.87719426
],
[
3.75415441,
6.4749084,
4.80493414
],
[
0.27589836,
1.2129388,
6.16189194
],
[
1.70602138,
7.33732868,
3.10460145
],
[
8.61285816,
4.52991858,
2.92186746
],
[
10.54322674,
3.46279461,
9.72389796
],
[
3.21353066,
2.38772795,
1.41830641
],
[
7.81843139,
3.28138686,
11.20861219
],
[
11.22686364,
2.56261294,
1.46286802
],
[
3.82087788,
10.48968056,
3.88154253
],
[
7.78623869,
1.98819019,
5.33572849
],
[
5.39767213,
8.21556388,
10.61211392
],
[
6.75678446,
2.17410677,
8.06895178
],
[
4.00114429,
3.20080067,
7.06145819
]
] |
[
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_5014"
] | 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_3671108906180743362072692
|
3671108906180743362072692305209282398466369946168324826473803231015138417010105221056476924275364615302589707835414100924502491945876806772430811574462006
| 2025-04-16T20:41:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.696624
|
[
[
1.49809444,
-0.97766271,
-0.8625564
],
[
0.34535726,
-0.06875606,
-1.68075149
],
[
0.26618176,
-0.37982716,
0.30572743
],
[
0.46761637,
1.92463536,
1.56441242
],
[
-0.3098609,
0.99095446,
-0.55390759
],
[
-0.22876369,
0.58654066,
-0.06597076
],
[
0.21978082,
-0.26110908,
1.29564035
],
[
-0.61814571,
-0.04321003,
-0.01969596
],
[
-0.21226311,
-1.00372366,
0.13276499
],
[
-0.47242272,
-0.42522669,
1.08778005
],
[
1.39795526,
0.36382365,
-0.37674197
],
[
0.17539744,
-0.52180378,
-0.32472361
],
[
-1.28063226,
0.08845085,
-0.9939865
],
[
-1.06023504,
-0.60748262,
-0.60995581
],
[
-0.66387724,
0.00684121,
0.91901149
],
[
-0.37597466,
0.17488739,
-0.151907
],
[
0.26021379,
0.5260415,
0.12762303
],
[
0.04823465,
-0.25784916,
0.25685274
],
[
0.90730544,
-0.73197173,
-1.05852386
],
[
-0.81455897,
-0.41895727,
-0.4582863
],
[
0.64090202,
-0.75574917,
1.04973663
],
[
-0.03279831,
-0.24605657,
0.54458307
],
[
-0.52478195,
-0.47861508,
-0.11930266
],
[
-0.94456587,
0.8671709,
-0.00649278
],
[
-0.2012484,
0.33385883,
0.97058829
],
[
0.5766659,
-0.72358399,
-0.34372
],
[
-1.14816375,
-0.01112209,
-1.01090752
],
[
-0.22289082,
0.29818737,
0.7775286
],
[
-1.69722121,
-0.13925998,
0.28038043
],
[
-0.47657956,
0.03981381,
0.96902027
],
[
-0.53005316,
1.09787962,
-1.60007827
],
[
-0.02210798,
-0.6027145,
0.51039897
],
[
0.13063655,
0.33121255,
-0.43563049
],
[
0.15599785,
0.12498048,
-0.52970775
],
[
0.61520982,
1.03800582,
0.15205957
],
[
-0.41971248,
-1.03783685,
-0.09147114
],
[
0.40746006,
-0.2762093,
0.65240195
],
[
-0.66499968,
1.87716159,
-0.25539303
],
[
-0.47752099,
0.97594845,
0.07945455
],
[
0.51352408,
-0.1767305,
0.19559777
],
[
-0.11279401,
0.08698888,
0.35852076
],
[
0.29552059,
0.12205324,
-0.04913521
],
[
0.42477612,
-0.5386165,
-0.94214976
],
[
0.72726241,
0.41082622,
0.18540973
],
[
-0.66359573,
0.28325154,
-0.12754958
],
[
0.02190958,
0.38796194,
0.6879187
],
[
0.0413853,
-1.09298508,
0.04272542
],
[
0.26909631,
-0.51232573,
-0.3073591
],
[
-0.36691619,
0.36674883,
1.318754
],
[
0.13309596,
0.40829679,
0.09667035
],
[
-0.0970208,
0.38988041,
0.88540375
],
[
0.6195541,
0.53660976,
0.03730826
],
[
0.25123868,
0.25515893,
-0.62605273
],
[
-0.09907591,
-0.00748757,
-0.30026249
],
[
1.97015193,
0.75851354,
-0.27422458
],
[
-1.46037157,
-0.09243131,
0.53888798
],
[
-0.13164019,
-0.12615951,
-0.62398273
],
[
-0.126374,
-0.32995648,
-0.38233323
],
[
-0.25085569,
0.76771905,
-0.3074847
],
[
0.26093687,
-0.16861682,
0.34210452
],
[
0.08353952,
-0.23779008,
-0.4422739
],
[
-0.46100771,
-0.24697511,
-0.52306801
],
[
-1.34484189,
0.36136756,
-0.25412547
],
[
0.43390763,
-0.57716859,
-0.10429537
],
[
-0.60200031,
0.20557722,
-0.40167891
],
[
0.97645263,
-0.58415484,
0.02344215
],
[
-0.26562718,
0.04558324,
0.13008756
],
[
-0.23500583,
-0.0184297,
1.05332353
],
[
2.40039871,
-0.47471638,
0.33675693
],
[
-0.58402283,
0.71723369,
-0.52115825
],
[
-0.45295489,
0.18801751,
0.1255992
],
[
0.09005615,
-1.19845575,
-0.44812415
],
[
0.35582955,
-0.22956551,
0.26368504
],
[
-0.43733963,
0.486248,
0.58525384
],
[
-0.26338809,
-0.57128649,
0.66686346
],
[
0.8191133,
-0.63207371,
-0.26360315
],
[
0.13997178,
0.16052294,
-0.37993496
],
[
-0.58630331,
-0.52288445,
-0.33885622
],
[
0.12751699,
0.38324819,
-0.01269169
],
[
-0.58960877,
-0.30801057,
-0.49328512
],
[
-0.2383294,
-0.01293661,
-0.24661473
],
[
0.76634597,
0.29634862,
0.41585567
],
[
0.77299579,
-0.6378666,
-0.53713793
],
[
-0.74320884,
-0.08052083,
0.20105097
],
[
0.70302479,
0.44766916,
0.30936914
],
[
-0.60509391,
-0.84472841,
0.62989307
],
[
0.42563494,
0.47639758,
0.2857645
],
[
-0.36669785,
0.07352582,
0.30329543
],
[
-0.18197116,
0.22448163,
-0.06156912
],
[
0.57701774,
0.02852992,
0.27996316
],
[
0.44900778,
0.18161757,
0.18499353
],
[
0.1769678,
-0.64585632,
-0.44508545
],
[
1.09872753,
-0.20530208,
-0.62005457
],
[
0.75450299,
-0.40130547,
-0.01654727
],
[
-0.47985868,
0.81454649,
-0.19968698
],
[
0.37750984,
-0.14674552,
-0.2962696
]
] |
[
[
0.01269789903677516,
-0.004970466986357364,
0.008773761942039195
],
[
-0.004970466986357364,
0.016083334805580506,
0.007478947953950822
],
[
0.008773761942039195,
0.007478947953950822,
0.02429400077037999
]
] | true
| null | null | null | null | null | 2.52394
| 0.960547
| null |
CO_1045353149091025715390685
|
10453531490910257153906853443284145050314832821781055152985062735039961187439970094889033764446931400011183707277870318951936578465231570501433529279053280
|
9267262283708900098692225300462867745092309101043698708881130485577923391977500168914179480347557721751725985877122234084339535786872018746285544694666806
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08782566,
1.65636951,
8.99003512
],
[
1.0983745,
10.38583129,
6.55524954
],
[
1.85443011,
5.70011257,
4.04427726
],
[
2.26913293,
6.964177,
0.89123427
],
[
10.88729581,
5.33669241,
10.28014833
],
[
9.18930425,
8.54466355,
4.98770541
],
[
7.63877246,
0.22703208,
7.71565015
],
[
5.86389676,
2.64562468,
6.21704329
],
[
9.67507586,
2.54845304,
0.27323207
],
[
9.87095474,
0.5432479,
5.24202676
],
[
1.41696238,
9.96412953,
9.76673895
],
[
5.85720111,
6.62940836,
4.51470073
],
[
4.45837745,
10.2216559,
6.11661169
],
[
6.29230708,
2.88936717,
9.94274591
],
[
5.21234673,
6.55159745,
9.35400964
],
[
10.8607987,
5.82878942,
7.17341761
],
[
7.28212454,
5.04699884,
1.2182595
],
[
4.06263034,
1.01054747,
3.04926441
],
[
8.17295185,
7.84884693,
8.16294389
],
[
10.19921727,
6.11702522,
2.13925095
],
[
2.41459949,
2.15337573,
5.82192315
],
[
4.21172383,
9.54850144,
0.24958593
],
[
0.4862069,
2.77763876,
3.34884414
],
[
9.21538861,
10.51109885,
10.84998476
],
[
2.69127132,
7.50338161,
6.91449227
],
[
3.17489338,
1.19181463,
11.15502126
],
[
3.01214517,
4.12786612,
8.61433927
],
[
3.72601079,
4.18644987,
0.69243917
],
[
7.21440951,
8.15649296,
0.29412115
],
[
7.51565774,
10.94935093,
2.2786783
],
[
3.25632431,
8.5891922,
3.75488925
],
[
8.53965373,
3.7614426,
4.78787218
],
[
0.88673112,
5.23268849,
8.74685196
],
[
7.47357526,
7.50083688,
5.14196212
],
[
5.90191794,
0.01922976,
6.64861376
],
[
10.69730422,
10.00043383,
5.52633165
],
[
3.68950233,
8.24084917,
1.75974169
],
[
0.16639009,
4.74574019,
3.08821099
],
[
10.03879207,
2.21712542,
4.1337644
],
[
3.45608299,
6.10349343,
8.15724139
],
[
9.71547795,
7.4436802,
6.65796132
],
[
7.994536,
9.5591494,
7.23905672
],
[
1.06180973,
6.44746596,
6.06108918
],
[
8.18327307,
8.67572436,
9.97048552
],
[
9.53458852,
0.80632268,
7.20284408
],
[
1.45593173,
8.70971743,
7.98019891
],
[
3.46685524,
6.02170392,
10.9607318
],
[
2.86109053,
0.16490762,
6.63227995
],
[
9.71150785,
4.70021737,
0.44819727
],
[
1.65422335,
3.83749924,
4.94479043
],
[
2.86787161,
3.22677616,
10.37343314
],
[
4.98323794,
1.58885909,
10.45876867
],
[
8.69186863,
0.73855781,
1.18270193
],
[
5.61103885,
4.01088046,
0.88153323
],
[
8.46383185,
9.47148111,
1.145005
],
[
11.02492481,
9.72044244,
10.53690621
],
[
2.80351647,
5.19531071,
2.22140073
],
[
2.24451053,
8.65017509,
11.10604327
],
[
6.61515261,
4.39315107,
5.40393069
],
[
9.96720165,
7.49985676,
3.52768484
],
[
8.53441903,
10.5311099,
4.13273511
],
[
1.35828958,
0.87174155,
10.37432081
],
[
3.51380037,
10.70299845,
10.11249306
],
[
9.70328282,
6.3240075,
8.99161219
],
[
9.89252847,
4.45900182,
6.13935146
],
[
8.38525359,
6.84823977,
1.35493196
],
[
6.08547853,
9.71557459,
1.19113372
],
[
6.16525523,
6.16671901,
2.64805045
],
[
4.93770221,
8.56333691,
4.69583759
],
[
2.28015647,
8.9239742,
5.51155236
],
[
10.05474951,
0.9892665,
10.32278347
],
[
6.60364451,
6.2949753,
10.95789534
],
[
4.19138015,
8.73986084,
7.35619997
],
[
0.51134479,
11.08194712,
8.25085894
],
[
5.19341743,
4.44588571,
9.22500378
],
[
2.08656457,
1.69115848,
3.75643721
],
[
1.51553899,
2.65879347,
7.86517315
],
[
0.29867881,
6.49036531,
0.60637219
],
[
3.51745222,
11.16338643,
1.38239649
],
[
6.08521421,
0.84005268,
2.91026158
],
[
4.42312589,
1.98106663,
4.9526213
],
[
6.48885372,
6.85558959,
7.91035098
],
[
7.67444593,
0.02171648,
9.67340385
],
[
3.66131248,
6.47344168,
4.75850066
],
[
0.50041823,
0.89328594,
5.62480221
],
[
1.64230138,
7.45422382,
2.96886572
],
[
8.49227616,
4.44982149,
2.8768837
],
[
10.78799761,
3.34703866,
9.93766801
],
[
3.46166211,
2.37091331,
1.54116451
],
[
7.76358775,
3.26335463,
11.18704027
],
[
11.15933578,
2.37222403,
1.54151131
],
[
3.65263665,
10.64933263,
4.11797066
],
[
7.64393398,
2.06270397,
5.50179637
],
[
5.22179796,
8.32693971,
10.35193248
],
[
6.78133979,
2.15821741,
8.10233442
],
[
3.90782312,
3.23007543,
7.08186056
]
] |
[
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_4799"
] | 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_3672582453786797587356924
|
3672582453786797587356924626290276565996939873837757221738817853372417612778315059582748843491154524323990817931094162801444667601476254255754638351401113
| 2025-04-16T15:41:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.544614
|
[
[
0.09798619,
0.40102673,
-0.30961201
],
[
1.2926676,
-0.02691066,
-0.41815989
],
[
0.52036559,
-0.11600988,
0.90379302
],
[
-0.08858851,
-0.60076782,
0.91567443
],
[
-0.61345443,
-0.72779758,
0.01299429
],
[
0.29133764,
0.26548521,
1.12645221
],
[
0.20259518,
-0.02512505,
-0.13467147
],
[
-0.12385741,
-0.15418133,
0.12711381
],
[
1.11154573,
-0.79836007,
0.0696034
],
[
0.597109,
-0.26940083,
1.35368651
],
[
-0.66579318,
0.65086136,
-0.67999017
],
[
0.12287107,
0.45531309,
-0.78790962
],
[
-1.19607782,
0.93507193,
-0.28288168
],
[
1.01117605,
0.57071274,
0.27045637
],
[
1.01246164,
0.05222184,
0.98838934
],
[
-0.32083057,
0.32808526,
0.12001602
],
[
0.6931008,
0.33919249,
0.15047985
],
[
1.34140827,
0.09612377,
1.70399091
],
[
0.40645409,
0.45650257,
-0.83559274
],
[
-0.84716789,
0.06975703,
-1.45316915
],
[
-2.08104553,
0.68061828,
0.15542252
],
[
1.9098901,
0.04741482,
0.05145045
],
[
0.54059461,
0.33569629,
1.00070417
],
[
0.37661522,
1.02658414,
1.30873529
],
[
0.45811398,
-0.00164761,
-1.04207825
],
[
-1.66811926,
-0.1040033,
-0.38171945
],
[
-0.1845274,
0.27780411,
1.0073274
],
[
-0.11100223,
0.38999246,
0.30506641
],
[
-1.17408179,
-0.91218264,
0.58187043
],
[
-0.16858139,
0.65281638,
-0.54927593
],
[
-0.07824815,
-0.79602176,
0.38275155
],
[
-1.10106498,
-0.9462651,
-1.03187835
],
[
0.15701553,
0.3317689,
-1.10013743
],
[
-0.38156028,
-0.25051503,
-0.02804406
],
[
0.54817641,
0.22286053,
-0.16237773
],
[
-0.6156021,
-0.10753661,
-0.69374335
],
[
-0.33916414,
0.03531024,
-0.36637497
],
[
-0.42272308,
-0.12606582,
0.41086148
],
[
-0.28112576,
0.64741697,
0.03907468
],
[
-0.81932987,
0.14377476,
-1.27918236
],
[
-0.26651425,
0.20887744,
0.40167178
],
[
0.40400116,
-1.17163285,
-0.00726683
],
[
0.08567994,
-0.44035432,
-0.03116535
],
[
0.53789542,
-0.1252003,
-0.22891116
],
[
-0.40834648,
0.0407709,
0.39949791
],
[
0.18532853,
0.15456502,
0.31314074
],
[
0.54717644,
-0.05526264,
-0.2659222
],
[
0.42807827,
-1.26617859,
-0.5027618
],
[
-0.56575322,
0.14490954,
0.43163064
],
[
-0.21171962,
0.70594742,
-0.23635076
],
[
0.1574568,
-0.39583337,
0.67283652
],
[
-0.01798057,
0.33465741,
0.35556296
],
[
-0.04137918,
0.5208078,
-0.63726376
],
[
-2.25952612,
-0.85800099,
-0.43358539
],
[
0.16321422,
-0.83949346,
-0.35350563
],
[
0.45186124,
0.10862513,
-0.47715253
],
[
0.00223932,
-0.25306837,
0.17945943
],
[
0.13690229,
0.74544927,
-0.34997783
],
[
0.87702815,
-0.36578372,
0.04405199
],
[
-0.300226,
-0.78735016,
-0.80988748
],
[
-0.13647646,
-0.39719997,
-0.75618821
],
[
-0.27347237,
-0.72785488,
0.00783456
],
[
-1.00800304,
-0.62570693,
0.70931383
],
[
0.12148016,
0.97646473,
0.34639651
],
[
0.3440655,
0.42041747,
0.1733011
],
[
0.978146,
0.59187813,
0.06765059
],
[
0.53115924,
-0.22507607,
-0.17513141
],
[
-0.15571834,
0.52847118,
1.07870124
],
[
-0.39273983,
0.07014364,
-0.18598154
],
[
-0.58278928,
0.44813485,
0.54897158
],
[
0.71908961,
-0.49845705,
-0.14051101
],
[
-0.30434703,
0.89302287,
-0.41854189
],
[
0.0922208,
-0.77167028,
0.58513813
],
[
-0.01936609,
0.38641918,
0.81542646
],
[
0.04921784,
-0.02438333,
-0.03759869
],
[
0.39084297,
-1.1933622,
0.01960898
],
[
0.28730964,
0.04381921,
0.71091209
],
[
-0.98909895,
-0.18048725,
-0.06403545
],
[
-0.54329142,
0.19962066,
-1.08544325
],
[
-0.73269189,
-0.05801203,
-0.16666973
],
[
1.21740869,
-0.10335949,
-0.69713894
],
[
-0.90034567,
-0.60118986,
-0.40585542
],
[
0.02091205,
-0.67189268,
-0.73968267
],
[
0.77407454,
0.10047832,
-0.29561554
],
[
0.82888488,
-1.14254408,
0.33653159
],
[
-0.38503188,
-0.78990388,
0.01643111
],
[
0.49780298,
0.01014803,
1.04371861
],
[
-0.12179237,
0.66633236,
0.21849739
],
[
0.01498497,
0.14994911,
-1.64044897
],
[
-0.48246907,
0.86225756,
0.44705405
],
[
-0.11864963,
-0.05497131,
-0.6603825
],
[
0.4722707,
-0.14040314,
0.16422171
],
[
-0.82735311,
0.25186202,
0.23311788
],
[
0.24162649,
0.65443192,
-0.01961414
],
[
0.44224095,
0.59166986,
-0.31487164
],
[
0.588529,
0.44646375,
0.33181895
]
] |
[
[
0.03129986838464795,
-0.007713888793252325,
0.002913825953638582
],
[
-0.007713888793252325,
0.02661248523194029,
0.0077245894674335775
],
[
0.002913825953638582,
0.0077245894674335775,
0.030181311200169026
]
] | true
| null | null | null | null | null | 2.455529
| 0.992151
| null |
CO_1053822791059026650467362
|
10538227910590266504673620169979391964656713181853651421261654735934535531552012115850855546137486767532345568304874275203381537507910062400169103841815893
|
5585032102273727354427138231068339540697111312363013510708190901885351349851379924339160904846354849757624532749788372058221547996429052519732275855145033
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22813606,
1.49296713,
8.48723983
],
[
0.85620103,
10.41023469,
6.43911586
],
[
2.01388596,
5.66606795,
3.97030537
],
[
2.38906427,
7.05931044,
1.07171312
],
[
11.25413829,
5.18077637,
10.2539927
],
[
9.19873961,
8.48354187,
4.73798749
],
[
7.49308361,
0.50221057,
8.15668715
],
[
5.80699873,
2.59140983,
6.15223803
],
[
9.71924219,
2.46574924,
0.04536975
],
[
9.53948062,
0.74230086,
5.27292992
],
[
1.40759703,
9.99149334,
9.83637706
],
[
5.96011784,
6.30651842,
4.41497541
],
[
4.38094359,
10.57934365,
6.11854394
],
[
6.17305619,
2.65319871,
10.08031759
],
[
5.20163283,
6.40846398,
9.5819593
],
[
10.92115043,
5.92099044,
7.09246139
],
[
7.33802726,
4.85954949,
1.16218876
],
[
3.8861745,
1.02484084,
2.94971991
],
[
8.44922941,
7.97759674,
8.40276251
],
[
10.26140608,
6.06298983,
2.15858132
],
[
2.4922383,
2.13162027,
5.84538087
],
[
4.13647703,
9.51688621,
0.26148513
],
[
0.49466939,
2.77278948,
3.13429869
],
[
9.23133212,
10.48208852,
11.0263205
],
[
2.7174555,
7.62545174,
7.01896546
],
[
2.93297212,
1.16980346,
11.20968328
],
[
2.8572216,
4.14772342,
8.46756017
],
[
3.82119477,
4.17653254,
0.47658754
],
[
7.22528678,
8.13742204,
0.48472091
],
[
7.41548989,
10.95084609,
2.40291623
],
[
3.54790923,
8.57685692,
3.81505528
],
[
8.65232363,
3.92784402,
4.76829086
],
[
1.06548186,
5.28647893,
8.57121435
],
[
7.80122236,
7.06626758,
4.7247531
],
[
5.89475528,
0.36501911,
6.78295731
],
[
10.47266686,
10.04514024,
5.57550677
],
[
3.92155737,
8.27793192,
1.85206711
],
[
0.29710932,
4.8545203,
2.99787912
],
[
10.12825938,
2.3079235,
4.10505905
],
[
3.65276558,
6.20396026,
8.27656445
],
[
9.70234405,
7.56045173,
6.65001035
],
[
7.95335479,
9.91660207,
7.95956508
],
[
1.16125362,
6.53776294,
6.01828886
],
[
8.30859411,
8.76117433,
10.28620885
],
[
9.31246576,
1.0865836,
7.27979167
],
[
1.52513376,
8.73162471,
8.13243318
],
[
3.65111396,
6.11100639,
11.14998119
],
[
2.70353352,
0.26216106,
6.75073675
],
[
10.06254674,
4.56507463,
0.44887206
],
[
1.89505335,
3.81457933,
4.81553056
],
[
2.34310504,
3.75553945,
10.39568426
],
[
4.37919114,
1.91019892,
10.29312463
],
[
8.75856649,
0.6128791,
1.2322447
],
[
5.80268081,
3.69758857,
0.71411498
],
[
8.51876147,
9.47806256,
1.40693686
],
[
11.04610881,
9.85155458,
10.96102218
],
[
2.90452384,
5.22898792,
2.11199285
],
[
2.28501175,
8.60566332,
11.10507391
],
[
6.43134367,
4.41235466,
5.32591608
],
[
10.38004325,
7.58719038,
3.54762825
],
[
8.36781152,
10.57491595,
4.25471461
],
[
1.27983901,
0.89453355,
10.05623754
],
[
3.42125583,
10.76108732,
10.10302485
],
[
9.95717319,
6.09363377,
8.95773898
],
[
9.88653468,
4.55898364,
6.09949081
],
[
8.38334558,
6.71049747,
1.42496467
],
[
6.04304132,
9.78728917,
1.24673519
],
[
6.08633573,
5.62674036,
2.57697179
],
[
5.44322656,
8.26283201,
4.3287505
],
[
2.26300817,
9.0417271,
5.46523092
],
[
9.58838519,
0.9081988,
9.96622278
],
[
6.74294836,
6.02346771,
11.00370128
],
[
4.29393955,
8.93091208,
7.07019248
],
[
0.17355048,
10.78104127,
8.24004851
],
[
4.85165778,
4.33732777,
9.58674649
],
[
1.94008299,
1.55456635,
3.79167279
],
[
1.46023866,
2.72641367,
7.63690909
],
[
0.51735376,
6.42375072,
0.54591556
],
[
3.48011738,
11.14023585,
1.41829122
],
[
5.95728489,
0.90156603,
2.80594644
],
[
4.30093362,
1.7365007,
5.00174046
],
[
6.83758433,
7.05531598,
8.43333507
],
[
6.92324763,
0.76754276,
10.03807547
],
[
3.62625862,
6.51639473,
4.93792869
],
[
0.19734401,
1.08476804,
6.02176567
],
[
1.86217194,
7.53784202,
3.04648889
],
[
8.75723652,
4.56581003,
2.82390151
],
[
10.82865054,
3.13090595,
9.72318771
],
[
3.25443193,
2.45106229,
1.63687577
],
[
7.94667398,
3.17259915,
11.00478314
],
[
11.25449279,
2.18278725,
1.42429623
],
[
3.8333865,
10.57826496,
4.10145025
],
[
7.88665013,
2.13156272,
5.28951287
],
[
5.32513468,
8.16446545,
10.62799807
],
[
6.52551887,
2.46967901,
8.05483584
],
[
3.93414031,
3.21338791,
6.95064611
]
] |
[
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_3427"
] | 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_3672407252341836820124360
|
3672407252341836820124360040440796774718523430783635033788106295587945306807677293413016119345189278056556314521118450204407996598267280851994686701023347
| 2025-04-16T17:09:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.679617
|
[
[
0.12152554,
0.48376929,
0.31493038
],
[
-0.20619116,
0.53485173,
0.02824061
],
[
-0.33676929,
1.42841077,
0.78058823
],
[
-0.84530661,
0.43388825,
-0.16778658
],
[
0.02134635,
2.70957521,
-0.43207189
],
[
0.28177564,
-0.44639027,
-0.99989834
],
[
-0.24207096,
-0.31773718,
-0.13202174
],
[
-0.15538617,
0.19361058,
-0.33513638
],
[
-0.22225502,
0.8164618,
-0.51261554
],
[
0.66898097,
-0.31288356,
-0.4127892
],
[
0.9054522,
-0.73785479,
-0.37744132
],
[
-0.83739889,
-0.00051683,
0.4783281
],
[
0.18005689,
1.16090081,
-0.36128197
],
[
0.52244255,
2.2127233,
-0.39354408
],
[
-0.12867611,
-0.05235455,
-0.50937935
],
[
1.55234239,
-0.66351088,
-0.1537152
],
[
1.59526486,
0.97189415,
0.35123549
],
[
-0.30334734,
-0.69321113,
0.18314278
],
[
-1.78940955,
-0.568301,
0.84897083
],
[
-0.08715008,
-1.00988012,
-0.39830218
],
[
-0.27823649,
-0.07034175,
0.08786181
],
[
-0.48139357,
0.76108737,
0.77823194
],
[
0.69020205,
-0.18863694,
-0.14722116
],
[
0.56277884,
-0.86929856,
-0.19510016
],
[
-0.37026871,
-0.08758947,
0.33015966
],
[
-1.32428239,
-0.47737139,
-0.27243091
],
[
-0.27197844,
1.00076385,
-0.64151646
],
[
-1.5283348,
-1.01683182,
-0.50513298
],
[
0.04278261,
0.52106802,
1.15913145
],
[
-0.65873646,
0.43716783,
0.71983495
],
[
0.06481833,
0.45681912,
0.17797613
],
[
-0.39631202,
-1.28633021,
2.44893247
],
[
-0.12358328,
0.62640181,
-0.21494841
],
[
0.51256319,
0.53249932,
0.68190894
],
[
0.71685352,
0.49122719,
0.58022691
],
[
0.6653112,
0.22863722,
0.98306167
],
[
0.60177314,
0.30425224,
-0.33210657
],
[
-0.97166023,
-0.20864886,
0.08142583
],
[
-1.08211833,
0.5723097,
-0.35945708
],
[
0.73586252,
-0.61887988,
0.82150135
],
[
0.51801478,
0.18179729,
-0.22437474
],
[
0.06325223,
0.29991587,
-0.31089399
],
[
-0.61264009,
0.45825816,
0.56293221
],
[
0.75522151,
0.39509338,
-0.57330305
],
[
-0.69283124,
-0.32280394,
0.34836532
],
[
-0.24076278,
-0.11329955,
-0.72324937
],
[
0.08474672,
0.01850061,
0.60564404
],
[
0.22265127,
-0.22692419,
-0.52744684
],
[
-0.3023094,
-0.3707968,
-0.00061366
],
[
0.52500869,
-1.93049689,
0.86837722
],
[
0.95749934,
-0.57084375,
0.00949456
],
[
-0.67534069,
-0.69300439,
0.37821425
],
[
-0.44344065,
-0.26185932,
-0.53028921
],
[
-0.10439134,
-0.44960623,
-0.05601006
],
[
-0.08439138,
0.10582983,
0.1869956
],
[
-1.46919328,
0.01027293,
-0.05883682
],
[
1.07717318,
-0.44948044,
-0.84997461
],
[
0.18369884,
-0.02301061,
0.27377591
],
[
0.54743873,
-0.389472,
-0.05037243
],
[
0.10426106,
1.07829365,
0.95505921
],
[
0.04738107,
0.01664356,
0.07526319
],
[
-0.07987447,
1.4120753,
0.14625607
],
[
0.71285638,
0.20258251,
0.47178423
],
[
-0.18144009,
0.81126583,
0.42490635
],
[
0.32103652,
-0.1715962,
-0.90235244
],
[
-0.11184338,
0.00757521,
-0.68889573
],
[
0.16618024,
-0.45833138,
-0.11294219
],
[
-0.17250161,
-0.55263331,
-1.19024684
],
[
-0.24521056,
-0.35353346,
-0.55502163
],
[
-0.163464,
0.33372541,
-0.09141
],
[
0.0566776,
1.01052561,
-0.16530445
],
[
0.11997444,
0.20305732,
-0.43767224
],
[
0.28202649,
-0.40825735,
0.91129926
],
[
-0.26109219,
-0.39243932,
-0.85821954
],
[
0.70468088,
-0.368665,
0.34864724
],
[
-0.71436844,
0.87319071,
0.06867841
],
[
-0.50189805,
-0.65966857,
0.28607742
],
[
0.89548021,
0.37895846,
0.24509045
],
[
0.40990788,
0.06408627,
-0.06411877
],
[
-0.23422793,
0.24366771,
-0.12525517
],
[
-0.49158669,
0.03922052,
0.03805953
],
[
0.26135183,
0.08490344,
0.18845232
],
[
0.52384107,
-0.21675319,
0.23743375
],
[
0.10852542,
-0.52838062,
-0.31908297
],
[
0.01927781,
-0.29062661,
0.54147081
],
[
0.42120154,
0.14940902,
-0.84571805
],
[
0.16826518,
-0.46157703,
-0.56105287
],
[
-0.27120864,
-2.95355056,
-0.51970963
],
[
0.52136926,
0.2140844,
0.39422334
],
[
-0.59980041,
-0.73462378,
0.37527101
],
[
-0.0859991,
-0.19028846,
1.12810708
],
[
0.24376188,
-0.10848512,
-0.9589314
],
[
0.65864518,
0.85050496,
-0.07142657
],
[
-0.90818714,
-1.0368856,
-0.82368894
],
[
-0.25707411,
-0.16432626,
-0.45588065
],
[
0.42314448,
-0.83196055,
-0.37721943
]
] |
[
[
0.028740686670991028,
-0.008750783532841326,
0.00583735511340199
],
[
-0.008750783532841326,
0.023061757830138977,
0.0069264917275217806
],
[
0.00583735511340199,
0.0069264917275217806,
0.025506431800006456
]
] | true
| null | null | null | null | null | 3.011165
| 0.993249
| null |
CO_1292163124394216882317544
|
12921631243942168823175440282730329819092797377301319973683829904278741062835366175791040438316592948072441632739424610213873236937669147348201804655338151
|
11942002022278321557270071762345430626030919169591202223244031012264767026717388291296733067459382076774821409724757720539219741429357932467377481254118113
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14257719,
1.56686651,
8.78897716
],
[
1.01655803,
10.40832124,
6.37852383
],
[
1.90917881,
5.62011982,
4.06865335
],
[
2.21386953,
7.02403113,
1.06098834
],
[
10.86289229,
5.18073796,
10.33345036
],
[
9.07439563,
8.65646311,
4.9484032
],
[
7.62027108,
0.29355354,
7.80333215
],
[
5.84899885,
2.59928409,
6.18587864
],
[
9.78169136,
2.42790141,
0.29985515
],
[
9.70987514,
0.74479393,
5.32539843
],
[
1.38020501,
10.01180259,
9.79066459
],
[
5.89348388,
6.49351017,
4.63177385
],
[
4.48752,
10.19064997,
6.0193493
],
[
6.30849531,
2.77989493,
9.9646814
],
[
5.18449994,
6.4741483,
9.53487323
],
[
10.7262596,
5.85877002,
7.12060026
],
[
7.26011836,
4.99682695,
1.26963788
],
[
4.04632065,
0.98541139,
2.94298178
],
[
8.41448463,
7.87396182,
8.19607184
],
[
10.16215468,
6.2210902,
2.16159226
],
[
2.54883575,
2.09085609,
5.79855901
],
[
4.17897622,
9.45207993,
0.18142056
],
[
0.5495162,
2.81679052,
3.27066616
],
[
9.23007534,
10.61096556,
10.89431809
],
[
2.60973606,
7.5199223,
6.95399286
],
[
3.22829998,
1.22697385,
11.08693757
],
[
2.83142059,
4.13346008,
8.62416845
],
[
3.84409791,
4.32479932,
0.73471052
],
[
7.23443347,
8.14227324,
0.27589179
],
[
7.53158131,
10.88501777,
2.25129274
],
[
3.32496904,
8.52787542,
3.79985873
],
[
8.49714741,
3.90227957,
4.69068933
],
[
0.89835127,
5.16669487,
8.69803825
],
[
7.56724051,
7.34173055,
4.93314456
],
[
5.86525925,
0.16892791,
6.63562749
],
[
10.51710827,
10.12264446,
5.35806107
],
[
3.67493207,
8.22723422,
1.84661046
],
[
0.23307617,
4.89003607,
3.06372964
],
[
10.15103167,
2.42802365,
4.22192292
],
[
3.478899,
6.14200325,
8.14424968
],
[
9.74642552,
7.55173896,
6.67283396
],
[
8.09842493,
9.64328152,
7.33758144
],
[
1.13911556,
6.18868349,
5.9845626
],
[
8.38666174,
8.64505311,
10.05699107
],
[
9.50880722,
1.07795638,
7.25960071
],
[
1.48096585,
8.73488637,
8.10723116
],
[
3.52166874,
6.09059836,
11.04169119
],
[
2.80272998,
0.14118445,
6.59073267
],
[
9.71708901,
4.67750139,
0.66099797
],
[
1.75016471,
3.79841546,
4.75154239
],
[
2.63758704,
3.44236721,
10.51589952
],
[
5.01936256,
1.49622041,
10.38072801
],
[
8.87180015,
0.77876729,
1.23725383
],
[
5.70748335,
3.83388443,
0.93355445
],
[
8.60064615,
9.51706069,
1.11988977
],
[
11.11581399,
9.89339767,
10.87460546
],
[
2.75481934,
5.25266147,
2.1937206
],
[
2.28690571,
8.54394797,
11.03724853
],
[
6.46096207,
4.45223355,
5.3434941
],
[
9.94948564,
7.53607914,
3.57951176
],
[
8.37006474,
10.49135903,
4.07062719
],
[
1.43189484,
0.77540151,
10.12133839
],
[
3.36372301,
10.61464064,
10.06080346
],
[
9.70403782,
6.04534326,
8.8843329
],
[
9.48198995,
4.63787912,
6.25016398
],
[
8.35083951,
6.85435852,
1.41335562
],
[
6.09861447,
9.68091047,
1.24546651
],
[
6.09851397,
5.98241972,
2.83736419
],
[
5.18007824,
8.60966549,
4.76000885
],
[
2.10111455,
8.92989548,
5.45085576
],
[
10.07164743,
0.98238493,
10.21040112
],
[
6.49468969,
6.15703847,
11.13809196
],
[
4.14364376,
8.73693328,
7.21138667
],
[
0.36036311,
11.00138269,
8.20928278
],
[
4.9942915,
4.3602743,
9.49283686
],
[
2.16203071,
1.50254989,
3.71914701
],
[
1.58335961,
2.70585982,
7.70857496
],
[
0.2175292,
6.45374503,
0.5475239
],
[
3.50814941,
11.16489417,
1.26657335
],
[
6.03243947,
0.75426725,
2.69527122
],
[
4.49343176,
1.93077486,
4.86235435
],
[
6.68188038,
6.90465187,
8.24838457
],
[
7.59564029,
0.05314998,
9.69612685
],
[
3.60781491,
6.6659465,
4.88176414
],
[
0.45588924,
0.99388374,
5.63667207
],
[
1.57019955,
7.42019347,
3.11616847
],
[
8.58796521,
4.84967783,
3.0258324
],
[
10.90964436,
3.33843206,
10.01390943
],
[
3.40616057,
2.39416642,
1.44816011
],
[
7.95269359,
3.32188887,
11.00130111
],
[
0.11278353,
2.4850727,
1.36832632
],
[
3.67758591,
10.56454669,
4.11976628
],
[
7.68467958,
1.98985394,
5.30348833
],
[
5.50988103,
8.39588739,
10.44700497
],
[
6.79643166,
2.31691735,
8.07603796
],
[
3.95287587,
3.33012206,
7.02741821
]
] |
[
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_4328"
] | 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_3673869210049698358434360
|
3673869210049698358434360134222407894961659360639044478989812764234237487003237000282454188487629184012742442344326593526945201498045979924934240105145148
| 2025-04-16T15:14:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.174626
|
[
[
-0.19936314,
0.63098834,
0.50010783
],
[
0.60654839,
0.04783419,
-0.56268671
],
[
-0.00506693,
1.15523536,
-0.14032833
],
[
-0.41424663,
0.03870248,
0.32068273
],
[
-0.67082734,
-0.30939034,
-0.21895386
],
[
0.40318081,
-0.61425062,
-1.06194773
],
[
0.79945182,
-0.03240138,
-2.40943393
],
[
1.37598041,
-0.10583166,
1.13605049
],
[
0.14948448,
-0.26960686,
-1.0987056
],
[
0.47721856,
0.73437812,
-0.68093693
],
[
-0.59185094,
-0.12862604,
0.34287996
],
[
0.55041625,
0.590114,
-0.42077109
],
[
-0.70183045,
1.08821744,
0.22155019
],
[
0.29308064,
1.0267636,
0.48989728
],
[
-0.30370769,
-0.38189286,
0.65140729
],
[
0.64155989,
1.00831317,
0.02142897
],
[
-0.48859516,
-0.30140785,
0.54217731
],
[
0.74336307,
0.04541286,
0.08597955
],
[
2.01565224,
0.93153388,
0.63635184
],
[
-0.50037505,
0.032434,
0.5139323
],
[
-1.2812248,
0.58187935,
-0.20545309
],
[
0.50293122,
0.03288345,
0.86323599
],
[
0.0051309,
0.47434074,
0.19938587
],
[
1.63964875,
0.16682004,
0.54374188
],
[
-0.25706333,
-0.81798371,
-0.15121359
],
[
0.21437565,
0.22418496,
1.14112866
],
[
-0.14612123,
0.3956916,
0.40872976
],
[
0.63267875,
-0.63200536,
0.09545214
],
[
-0.00221481,
-0.33994709,
1.39205
],
[
0.64601275,
0.3277761,
-1.14305267
],
[
-0.59969181,
0.50375121,
-0.11139908
],
[
0.5794331,
1.23196831,
-0.06369939
],
[
0.70374141,
-0.60177304,
-0.58425541
],
[
-0.64887182,
-0.1907356,
0.47729392
],
[
0.27662487,
-0.42726679,
-0.12585942
],
[
-0.18317599,
0.31121286,
0.22744373
],
[
0.28718945,
0.36866502,
-1.87598872
],
[
0.76064741,
0.24197341,
-0.06671575
],
[
-0.31836713,
0.00681229,
0.21195465
],
[
-0.10724545,
-0.28987309,
0.25408695
],
[
0.09283116,
0.01505139,
0.28537031
],
[
-0.45954921,
0.56057358,
0.29679645
],
[
0.1155792,
-0.41472737,
-0.22167052
],
[
0.23534704,
0.09842494,
-1.80880514
],
[
-0.56821192,
-0.12903198,
-0.00469853
],
[
0.12276198,
-0.32169562,
0.06494601
],
[
-0.09434324,
-0.66484408,
0.45597801
],
[
0.47509472,
-1.10838139,
-0.71606436
],
[
-0.02565447,
0.45505058,
0.02480924
],
[
-0.11660545,
-0.57284799,
-0.43995087
],
[
-0.06975641,
-0.04314728,
0.17582091
],
[
-0.49897721,
-0.27833518,
-0.3928136
],
[
-0.30703736,
-0.60200263,
0.32629856
],
[
-0.10584292,
0.68252947,
-0.06434583
],
[
-0.57983745,
0.37861412,
-0.79586037
],
[
-0.01073616,
-0.27570477,
-0.06578879
],
[
0.12613374,
0.67241584,
-0.39717337
],
[
-0.01457441,
0.62080761,
0.31592457
],
[
-0.07893857,
-0.36561418,
0.50379119
],
[
-0.41525043,
-0.15359153,
0.4351335
],
[
0.07348603,
-0.26141023,
1.42360144
],
[
0.30231787,
-0.18427678,
-0.25957091
],
[
-0.14897062,
0.12029332,
-0.2979685
],
[
-0.41682107,
0.43751772,
-0.34399528
],
[
-0.25901982,
-0.7736838,
-0.01486293
],
[
-0.11193132,
-0.28335312,
-0.41539333
],
[
-0.50370653,
0.57100383,
-0.35756415
],
[
-0.29212578,
-0.07918298,
-0.93845275
],
[
0.25088314,
0.55819447,
-0.1525238
],
[
-0.66701988,
1.09399368,
0.57058393
],
[
-0.3393003,
0.33311539,
0.11743648
],
[
0.95257994,
-0.08511805,
0.80761035
],
[
-0.05548485,
-0.30444993,
0.28365292
],
[
0.25114285,
-0.80533899,
-0.18372729
],
[
-0.21607506,
0.29566661,
0.05354268
],
[
-0.16972973,
0.37538067,
0.77241681
],
[
0.1396659,
-0.3525721,
-0.51032819
],
[
-0.08757712,
0.47234748,
0.00653272
],
[
-0.41186575,
0.06431495,
-0.48567577
],
[
-0.13778149,
0.21822979,
0.66906672
],
[
0.33582976,
-0.113348,
0.05050813
],
[
-1.68376612,
-1.04777025,
-0.32626031
],
[
-1.05449759,
0.24523253,
1.53939518
],
[
-0.5827928,
-0.00781185,
-0.43729004
],
[
0.47482368,
-0.45604065,
-0.47359719
],
[
-0.08423263,
-1.43266124,
0.14236286
],
[
-0.01246405,
-0.41249157,
-0.15105793
],
[
0.04597682,
0.25427141,
0.49473536
],
[
0.40625691,
-0.28771016,
-0.64225898
],
[
-0.82916113,
0.35886169,
-0.83199001
],
[
0.11331764,
-0.19327797,
0.31763626
],
[
-0.21670928,
-0.15078371,
0.70900766
],
[
-0.63574766,
-2.36251082,
0.67267427
],
[
-0.34137856,
-0.26502309,
-0.39713229
],
[
-0.14619257,
-0.88919313,
0.38789276
],
[
1.44134406,
0.01440625,
-0.18551647
]
] |
[
[
0.038379862483136296,
-0.004494091210995656,
-0.000027669926913466045
],
[
-0.004494091210995656,
0.03062000367693794,
0.008014163328378036
],
[
-0.000027669926913466045,
0.008014163328378036,
0.03248314143044572
]
] | true
| null | null | null | null | null | 2.538808
| 0.918571
| null |
CO_8769331769565892405891536
|
8769331769565892405891536763991972039611296124464354504890709270461057887745207467684174069402455295808711413250501376556274687721569522860995729971149423
|
13085025169941829521502480909333875811630683076633678067079847420882429651030795215716819467717687241809825872884823999298191391582800150899457538566823722
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18436921,
1.47817549,
8.42802876
],
[
0.98482633,
10.38489184,
6.49577086
],
[
1.85264242,
5.58592894,
4.17536911
],
[
2.34276583,
7.04941272,
1.13983669
],
[
0.00785217,
4.98230869,
10.26812666
],
[
9.34042143,
8.5246474,
4.71140519
],
[
7.57417737,
0.51631756,
8.17771207
],
[
5.7058894,
2.78479292,
6.17175737
],
[
9.66987163,
2.35281288,
0.11570621
],
[
9.60462622,
0.7104723,
5.30990992
],
[
1.37316891,
10.01811133,
9.76331279
],
[
6.07191978,
6.31571756,
4.55125235
],
[
4.52830559,
10.74723038,
5.99849296
],
[
6.08652187,
2.72849921,
10.11719619
],
[
5.21721742,
6.53490019,
9.52974015
],
[
10.85266239,
5.96372585,
7.17504056
],
[
7.27754796,
4.90077886,
1.20291408
],
[
3.83408564,
0.96034306,
2.96843135
],
[
8.39157911,
8.02124565,
8.27332997
],
[
10.27034181,
5.94256406,
2.00360416
],
[
2.41596153,
2.11298169,
6.02771923
],
[
4.11304389,
9.51094295,
0.22517415
],
[
0.76308674,
2.60883649,
3.03624936
],
[
9.26297613,
10.41360138,
11.12373935
],
[
2.88886946,
7.71950537,
6.82579378
],
[
2.6635163,
1.20583993,
11.20198225
],
[
2.83649328,
4.31255174,
8.54660589
],
[
3.60884352,
4.25421882,
0.57758913
],
[
7.20763976,
8.08436416,
0.39456703
],
[
7.33588008,
10.91546073,
2.32621948
],
[
3.63619589,
8.41875258,
3.87342944
],
[
8.78101725,
3.82153148,
4.64566116
],
[
1.06601197,
5.46900219,
8.55261531
],
[
7.87278468,
7.25761305,
4.76111269
],
[
5.98484221,
0.61780813,
6.78136914
],
[
10.61412118,
10.13461911,
5.41622042
],
[
3.71320658,
8.39746265,
1.90145625
],
[
0.14436465,
4.72295736,
3.20619319
],
[
10.3625025,
2.22725777,
4.16172097
],
[
3.67655061,
6.36486096,
8.12757247
],
[
9.74855299,
7.66864566,
6.69087061
],
[
8.02151121,
9.88222809,
7.75657985
],
[
1.1913167,
6.50138704,
6.02052078
],
[
8.39305036,
8.73035263,
10.29613897
],
[
9.32976213,
1.1930031,
7.26560968
],
[
1.73126011,
8.97388076,
7.95672952
],
[
3.70894418,
6.21249039,
11.204903
],
[
2.8149898,
0.22665764,
6.80630605
],
[
10.05819143,
4.40231226,
0.48315437
],
[
1.92718759,
3.70545037,
4.84180277
],
[
2.08797272,
3.95991696,
10.47693754
],
[
4.24506466,
2.1424937,
10.62714937
],
[
8.66345219,
0.6736627,
1.06542805
],
[
5.53636068,
3.76254882,
0.75379107
],
[
8.60147456,
9.38961049,
1.46461391
],
[
11.12866362,
9.8965721,
10.9885088
],
[
2.80214039,
5.13668017,
2.23628958
],
[
2.3547934,
8.50152572,
10.95246293
],
[
6.63366861,
4.40660174,
5.31407024
],
[
10.32143423,
7.53655918,
3.3473449
],
[
8.47396488,
10.66340461,
3.98752515
],
[
1.06843593,
0.86291595,
10.08304371
],
[
3.24734768,
10.79779484,
10.19690264
],
[
10.04111905,
6.12142085,
9.07442169
],
[
9.89163525,
4.77239658,
6.00806473
],
[
8.45528291,
6.67501637,
1.28076339
],
[
6.1072801,
9.54810037,
1.32387278
],
[
6.23368266,
5.54922323,
2.81990524
],
[
5.52583043,
8.0922416,
3.97289587
],
[
2.26715819,
9.03120636,
5.34386073
],
[
9.56723915,
0.73255824,
9.88334779
],
[
6.52000387,
6.13127281,
11.01658706
],
[
4.53354698,
8.95720627,
6.69784723
],
[
0.10087934,
10.78981873,
8.26494497
],
[
4.77864664,
4.41451555,
9.49676209
],
[
1.90509689,
1.14124427,
3.85312008
],
[
1.55192917,
2.77166797,
7.91560438
],
[
0.49865275,
6.24137769,
0.58458037
],
[
3.38243354,
11.19432891,
1.3374176
],
[
5.80397601,
0.84407683,
2.4127385
],
[
4.29286064,
1.76602812,
4.976487
],
[
6.81882259,
7.06514018,
8.34843504
],
[
6.7935918,
0.82670443,
9.84342631
],
[
3.77862126,
6.54347768,
5.08909028
],
[
0.34968637,
1.11739387,
6.32186917
],
[
1.85685362,
7.44430264,
3.14078452
],
[
8.74319467,
4.60198427,
2.81518738
],
[
10.63349505,
3.10276833,
9.64002234
],
[
2.73668844,
2.46778505,
1.72312266
],
[
7.81672414,
3.15469019,
0.04329203
],
[
11.24929819,
2.10247806,
1.34423312
],
[
4.18219551,
10.50691995,
4.0171014
],
[
7.92863506,
2.19673438,
5.12274856
],
[
5.42546125,
8.40723519,
10.46638032
],
[
6.57144502,
2.87308717,
8.03356132
],
[
3.80102307,
3.36144396,
6.9529979
]
] |
[
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_1556"
] | 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_3685424145992463984484938
|
3685424145992463984484938105692935734675854958797615382018907222230787539055332256871501468591799815299440658951602896076483033983641151249426006665945788
| 2025-04-16T18:46:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.644119
|
[
[
0.90716398,
-1.37855514,
-1.08944717
],
[
-0.95956276,
-0.78061482,
-1.25698094
],
[
-0.71333255,
-0.31338187,
-0.38470371
],
[
0.82461886,
0.9112122,
1.2244535
],
[
1.06444117,
0.19220312,
-0.85828785
],
[
-0.25702518,
0.97951414,
1.19114541
],
[
0.05301227,
-0.17869455,
-1.70012775
],
[
0.8302055,
0.04722827,
-0.57698586
],
[
-0.18940858,
0.28761124,
-0.39474207
],
[
-0.41216561,
0.23368307,
-1.01634043
],
[
0.68288759,
-0.54053688,
-0.48165062
],
[
0.34594986,
0.43248185,
0.02107887
],
[
0.59298226,
-0.52614468,
0.27259415
],
[
1.04687145,
1.24671852,
1.06181432
],
[
-0.05700479,
-0.25251718,
0.84474754
],
[
-0.06860334,
0.3477367,
0.71503926
],
[
0.18838962,
-1.10096084,
0.28718485
],
[
0.52926764,
0.59885047,
-0.51789671
],
[
0.98721645,
0.22534321,
0.27755539
],
[
0.94753469,
-0.50828512,
0.17134933
],
[
-1.33781184,
-0.68813831,
-0.30021859
],
[
-0.15203166,
0.40684178,
-0.68187858
],
[
-0.51910779,
-0.65546908,
0.54025966
],
[
0.2279166,
-0.65841026,
1.0482985
],
[
0.26925518,
0.6555588,
-0.46401728
],
[
-0.55770145,
-0.41886224,
-0.15599302
],
[
-1.41429783,
-0.04942297,
-0.17567658
],
[
-1.13906833,
-0.09852838,
-0.61683372
],
[
1.4141841,
-0.19434704,
0.67663592
],
[
1.1741762,
0.28616308,
0.92320053
],
[
0.82500091,
-0.37069356,
0.68889023
],
[
0.22337821,
0.27002079,
-0.17950051
],
[
1.11037421,
-0.69967228,
1.11646016
],
[
0.0215958,
0.34428335,
-0.18798828
],
[
0.32987171,
-0.21070996,
0.08456278
],
[
0.53069233,
0.51202243,
0.241885
],
[
-0.22974047,
0.12469981,
-0.94603754
],
[
0.04385409,
-0.12019135,
0.10812297
],
[
0.00021488,
-0.32282871,
0.26202883
],
[
-0.25491504,
-0.40549635,
-0.28299626
],
[
-0.40811954,
-0.13137944,
-0.50286341
],
[
-0.60286726,
0.48293526,
0.78217402
],
[
0.87477553,
0.54807373,
-0.61712068
],
[
-0.44086263,
-0.43633864,
-1.4881406
],
[
0.10622724,
0.52064696,
0.52196591
],
[
0.19975391,
0.10858371,
0.39884934
],
[
0.80997227,
0.04216709,
-0.12144201
],
[
-0.0645407,
0.41390116,
0.37851161
],
[
-0.12535976,
-0.48998131,
0.26947621
],
[
0.65786525,
1.26732052,
0.3650882
],
[
0.01691226,
-0.00667342,
0.36652835
],
[
0.39605973,
0.43125982,
-0.4324738
],
[
-0.00383147,
0.39206872,
0.0595293
],
[
-0.45944441,
-0.45292307,
-0.31226113
],
[
0.31207536,
0.28198054,
-0.44433802
],
[
-0.91770611,
-0.56324552,
0.99391261
],
[
0.20046535,
-0.20782307,
-0.43372632
],
[
0.4305757,
0.15149784,
0.90199849
],
[
-0.53594605,
-0.37272033,
0.04670314
],
[
0.03440867,
-0.30045151,
-0.48444481
],
[
-0.50337108,
-0.1280931,
-1.03144731
],
[
0.10851014,
0.16572531,
-0.29080296
],
[
-0.53970112,
0.12155537,
0.54667625
],
[
-0.72643257,
0.39931118,
0.84148413
],
[
0.05177558,
-0.50817083,
-0.2436044
],
[
0.34173107,
0.73421258,
0.39827001
],
[
-1.31302357,
-0.42759701,
-0.75258687
],
[
-0.09379536,
0.38576498,
0.05685034
],
[
-0.86509912,
-0.19706874,
-0.36375022
],
[
0.06955507,
-0.2705863,
-0.83119281
],
[
-0.30245594,
0.2639852,
-0.02849301
],
[
-1.04084265,
0.24770189,
-0.78421553
],
[
-0.47487915,
-0.61133057,
0.40624558
],
[
0.59979523,
0.35607725,
0.29823694
],
[
0.706263,
0.23153042,
-0.06104565
],
[
0.14598647,
-0.25479026,
-0.41241809
],
[
-0.09504727,
-0.25632815,
-0.19513723
],
[
-1.86391398,
-0.73615537,
-0.35175791
],
[
-0.35373681,
-0.40105981,
-0.01017817
],
[
-0.45126299,
-0.20043413,
0.65628889
],
[
0.27969678,
0.77582735,
-0.15906837
],
[
0.0725087,
-0.30892358,
-0.78991454
],
[
0.07453755,
-0.59009762,
-0.04526886
],
[
0.18596817,
0.15082677,
0.24073864
],
[
-0.55459446,
-0.39469773,
0.73257076
],
[
-0.06214667,
0.14214863,
0.26112866
],
[
0.78657836,
0.21574016,
0.58525575
],
[
-0.77096817,
0.90647856,
1.27723647
],
[
-0.35562168,
-0.1962463,
0.06230488
],
[
0.08454275,
-0.05328538,
-0.15771491
],
[
-0.32653297,
0.43262706,
-0.7870152
],
[
0.14196264,
0.5135375,
0.2425792
],
[
-0.34880503,
-0.15159261,
0.0914971
],
[
-0.25134801,
0.95426802,
1.03686931
],
[
-0.08990076,
-0.31177843,
-0.17170535
],
[
0.42741263,
-0.24396468,
0.10676212
]
] |
[
[
0.04241717370464829,
-0.0016409576671311268,
0.0020475861321468613
],
[
-0.0016409576671311268,
0.031269833418854996,
0.004435694197342266
],
[
0.0020475861321468613,
0.004435694197342266,
0.030925998973358633
]
] | true
| null | null | null | null | null | 2.034658
| 0.913466
| null |
CO_3945075240139282042845064
|
3945075240139282042845064467868741441888412153115590577886750279604929023996784069970923864250193680489012754906617317763027278702840234448031051383106156
|
9479165381970422999035274416396323089436458574365504770423646536448477061418695504045550169407059620712751745032090339748632785718165881823912366504202565
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23335933,
1.54662479,
8.46892742
],
[
1.04324818,
10.40986195,
6.51280983
],
[
1.9670727,
5.6465025,
4.0271344
],
[
2.25941149,
7.04700961,
0.91735081
],
[
11.22133731,
5.06756912,
10.11780878
],
[
9.2246018,
8.48011354,
4.66747406
],
[
7.664566,
0.39566701,
8.40786012
],
[
5.90684017,
2.66535407,
6.40622968
],
[
9.68753712,
2.36388593,
0.11171402
],
[
9.743615,
0.68258654,
5.41894064
],
[
1.4319524,
10.09228352,
9.72422142
],
[
5.97035624,
6.37640577,
4.48473486
],
[
4.55144631,
10.81018495,
6.02800757
],
[
5.9807459,
2.6012628,
10.18626793
],
[
5.19846089,
6.46354554,
9.55396319
],
[
10.80115077,
5.99030906,
6.88698808
],
[
7.21430947,
4.9091386,
1.21466577
],
[
3.9088566,
0.91998176,
3.10977509
],
[
8.48385399,
7.92871573,
8.33267269
],
[
10.14274081,
5.94700275,
1.96784685
],
[
2.54592859,
2.21830697,
5.98635686
],
[
4.19096424,
9.5622784,
0.23202604
],
[
0.74577031,
2.7347879,
3.08618957
],
[
9.46067815,
10.41588247,
11.20938645
],
[
2.74187578,
7.62456532,
6.78964503
],
[
2.60190428,
1.20246883,
0.07811476
],
[
2.8534159,
4.35751283,
8.54074024
],
[
3.67264656,
4.20623444,
0.58073478
],
[
7.15373251,
8.13052257,
0.33722556
],
[
7.37044552,
10.93518763,
2.31406173
],
[
3.47887918,
8.4911091,
3.77872368
],
[
8.60866203,
3.71948304,
4.64438613
],
[
0.91516636,
5.35682502,
8.1788039
],
[
7.7334729,
7.18116668,
4.94558225
],
[
6.04198439,
0.5242044,
7.01977688
],
[
10.60061443,
10.09627425,
5.4274275
],
[
3.72807571,
8.41085792,
1.7948863
],
[
0.26256008,
4.77048982,
2.9603604
],
[
10.30200621,
2.30329492,
4.14373247
],
[
3.65467529,
6.3783983,
8.15749358
],
[
9.77450196,
7.76616443,
6.66520985
],
[
8.11185067,
9.83011839,
7.86225081
],
[
1.13546484,
6.39277425,
5.83649035
],
[
8.5583944,
8.76857366,
10.35933124
],
[
9.35473869,
1.03486806,
7.35242383
],
[
1.68305445,
8.87570635,
7.93306401
],
[
3.63019542,
6.13778945,
11.145603
],
[
2.83123388,
0.1391338,
6.6832116
],
[
10.06618522,
4.47822161,
0.32367236
],
[
1.80581263,
3.64789297,
4.73772611
],
[
1.92422434,
4.19055728,
10.37537151
],
[
4.04410516,
2.18892922,
10.69566993
],
[
8.74735908,
0.58992123,
1.14635163
],
[
5.56193737,
3.81143787,
0.78063497
],
[
8.51994405,
9.34569579,
1.48948171
],
[
0.01460583,
10.05192959,
11.05012559
],
[
2.89440202,
5.24029096,
2.16507372
],
[
2.36726021,
8.55202107,
10.80353451
],
[
6.717037,
4.33609228,
5.38673481
],
[
10.17276582,
7.36481406,
3.42989348
],
[
8.41684842,
10.52334485,
4.23063093
],
[
1.11162475,
0.90864507,
10.0646324
],
[
3.32083941,
10.85884798,
10.18444795
],
[
10.00358356,
6.25361066,
8.81121458
],
[
9.69505496,
4.70838394,
5.94649474
],
[
8.42553898,
6.62443446,
1.18058648
],
[
6.14174154,
9.76874938,
1.17027092
],
[
6.13130555,
5.54544233,
2.76272182
],
[
5.47922394,
8.18423438,
3.93105051
],
[
2.07887747,
9.02722527,
5.38174391
],
[
9.51031065,
0.73762663,
9.96598101
],
[
6.61230765,
6.1616624,
11.08588358
],
[
4.40181614,
8.92878382,
6.52842105
],
[
0.07249576,
10.75247947,
8.25505371
],
[
4.63551974,
4.35711551,
9.58926618
],
[
2.04730723,
1.3292013,
4.00005371
],
[
1.71656443,
2.71455718,
7.86123081
],
[
0.45295682,
6.44753337,
0.43527275
],
[
3.4718152,
11.23723279,
1.39348529
],
[
5.90601969,
0.93247803,
2.53488998
],
[
4.47349277,
1.53673477,
5.14868236
],
[
6.80787995,
7.01722309,
8.48849911
],
[
6.60619298,
0.74202193,
10.04235725
],
[
3.66670943,
6.54199226,
4.87898862
],
[
0.44301208,
1.13724562,
6.20382499
],
[
1.79428991,
7.38777691,
2.98392938
],
[
8.65446661,
4.42041292,
2.67703382
],
[
10.67426376,
3.09474043,
9.54583423
],
[
2.84973515,
2.51610003,
1.72264115
],
[
7.78377032,
3.12920651,
11.25371048
],
[
11.27688701,
1.98860429,
1.4095328
],
[
4.01851556,
10.46077536,
4.04289811
],
[
7.93746883,
1.99278659,
5.34118537
],
[
5.39045317,
8.31333711,
10.38244998
],
[
6.65230459,
2.77635716,
8.26438892
],
[
4.00382226,
3.46361997,
6.8801882
]
] |
[
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_2393"
] | 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_3686267760766883938301634
|
368626776076688393830163486575927961855311216794091893452504516982996446636606222700608512104342349935017538155193459047070659396127396008528009183383507
| 2025-04-16T19:07:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.5314
|
[
[
0.39642329,
0.96246413,
0.0336668
],
[
-0.18466877,
0.28239336,
-0.05701043
],
[
0.52610103,
-0.12133828,
0.1067225
],
[
-0.63594025,
-0.74399182,
0.75468497
],
[
-1.0317856,
-0.57233138,
0.11849304
],
[
0.64689726,
-0.24443459,
-0.68406003
],
[
-1.14790314,
-0.41595848,
-0.41264892
],
[
-0.48371751,
0.20801317,
-0.65436039
],
[
-0.34406628,
-0.46106263,
-1.59708759
],
[
0.45032958,
0.95780249,
-1.42567528
],
[
0.88642396,
-0.80769617,
0.70047458
],
[
0.78174149,
0.69587262,
-0.42212425
],
[
1.96525194,
0.08024305,
-0.87880464
],
[
-0.32008162,
-1.1114596,
0.53738397
],
[
0.51485834,
-0.38910904,
-1.28251123
],
[
-0.15217289,
0.24290167,
-0.39095599
],
[
0.46926885,
0.4646061,
-0.07485007
],
[
1.10586003,
-0.01501058,
1.36584752
],
[
0.72435966,
0.1516029,
-0.17923884
],
[
-1.7891604,
1.66455133,
-0.64318839
],
[
0.05315677,
-0.15734269,
0.70567874
],
[
0.77782442,
-0.13220457,
-0.07490016
],
[
-1.06344307,
-0.73846896,
0.28915092
],
[
-0.51316946,
-0.54056929,
-0.60461004
],
[
0.46442841,
0.45913893,
1.41632108
],
[
-0.08334764,
0.91774748,
-0.45708607
],
[
-1.20335617,
0.15085836,
-0.58058968
],
[
-0.54597927,
-0.27466633,
-0.3797328
],
[
0.0168928,
0.45144191,
0.08244904
],
[
-0.87480394,
0.74997247,
-0.55632104
],
[
0.48573216,
-0.51971386,
0.37998184
],
[
-0.34892284,
-0.60407256,
-1.59055563
],
[
0.51801841,
0.14528021,
-0.76959794
],
[
0.12077516,
0.06926281,
0.00874086
],
[
-0.57660614,
-0.49652479,
-0.41591259
],
[
0.11954944,
-0.2539628,
-0.00890926
],
[
-0.24827544,
0.03437401,
-0.75164494
],
[
0.36902889,
0.055406,
0.16461511
],
[
-0.52056663,
-0.72008786,
0.08037709
],
[
-0.20558205,
-0.61105148,
-0.27462442
],
[
-0.21237049,
-0.55843429,
-0.45291757
],
[
-0.0937147,
-0.52891,
0.19957934
],
[
-0.50492016,
0.35896323,
0.8761618
],
[
0.1482166,
0.24046967,
1.05206338
],
[
-0.2613926,
0.26918119,
0.39709751
],
[
0.20544793,
0.00165645,
0.71899903
],
[
-0.30512587,
0.41696328,
0.28619758
],
[
-0.14350989,
-0.30244681,
0.81409043
],
[
0.49708866,
0.67056135,
0.25765448
],
[
-0.14605658,
1.21838184,
-0.49562141
],
[
0.36592634,
0.04961014,
0.25154396
],
[
0.17778489,
-0.08532185,
0.43822492
],
[
-0.30917919,
0.07346263,
0.37185102
],
[
-0.50278222,
0.13774124,
-0.66665253
],
[
0.13333744,
1.06843841,
-0.42118604
],
[
-0.07757864,
0.03681121,
0.12978694
],
[
0.17926406,
-0.28113753,
-0.26912183
],
[
-0.09604118,
0.92914563,
-0.63095556
],
[
0.34567819,
0.44213347,
-0.22759547
],
[
0.006254,
-0.25688132,
0.70662067
],
[
-0.53143936,
-0.59610414,
-0.36824819
],
[
0.24910281,
-0.08692201,
0.09979079
],
[
0.20523436,
-0.91892242,
0.14817279
],
[
-0.52573391,
0.0253724,
-0.0049772
],
[
-0.13184976,
0.12571929,
0.28163489
],
[
0.09722598,
-0.25268662,
-0.73965923
],
[
-0.14159218,
0.33977835,
-0.1158473
],
[
-0.504407,
0.03224758,
0.77857397
],
[
-0.12348039,
-0.14245904,
0.46136185
],
[
0.02972679,
0.4456269,
-0.87102695
],
[
0.63112093,
-0.64556485,
0.94480097
],
[
0.6351503,
-0.74640691,
0.01432612
],
[
-0.18234301,
0.60967071,
-0.03271268
],
[
0.02849714,
-0.02586954,
-0.92737902
],
[
1.21059443,
-0.71318985,
-0.36229311
],
[
0.77803667,
-0.92180269,
-0.02257033
],
[
0.31086602,
0.19524616,
0.30085688
],
[
0.71211609,
-0.29312191,
0.96460208
],
[
0.67891095,
-0.81082593,
-0.12766769
],
[
0.40389131,
-0.88266659,
-0.03517456
],
[
-0.8701679,
0.05589678,
-0.42418247
],
[
-0.04198326,
0.02882673,
0.8036238
],
[
-0.71021854,
-0.01688238,
0.04045141
],
[
-0.25454342,
-0.44316041,
-0.21825999
],
[
-0.56102428,
-0.82218296,
0.24065418
],
[
-0.68144595,
-0.41603998,
0.53412863
],
[
0.28889018,
0.05445427,
0.85793942
],
[
0.10071416,
-0.04483078,
0.43743416
],
[
-0.03932992,
1.29339064,
-0.5862148
],
[
-0.07108791,
0.52183993,
0.29071499
],
[
0.87402974,
0.70389366,
0.65072468
],
[
-0.27779416,
0.14582227,
0.02343033
],
[
0.28861225,
0.30169551,
0.27002272
],
[
-0.55209674,
0.73556048,
0.62640879
],
[
0.42105484,
0.25496557,
0.50439601
],
[
-0.21341586,
0.12893941,
0.70319578
]
] |
[
[
0.05157277084017228,
0.003926529471425427,
-0.0030165068677551884
],
[
0.003926529471425427,
0.045385975301331774,
0.0010661497039864932
],
[
-0.0030165068677551884,
0.0010661497039864932,
0.0376874402647631
]
] | true
| null | null | null | null | null | 2.526958
| 0.907204
| null |
CO_9618975477347336652033416
|
9618975477347336652033416033995189717046146023867718277367977096750001109668884891081729511817773533858183987458745843480258445674242477512621136680330529
|
937398410886876344495256457071136341604592064782680664909257723598976334406183305388118688349090139918366866692474105789640836310991879916645215234358616
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01281304,
1.49297472,
8.31451448
],
[
1.06837214,
10.21877105,
6.29290403
],
[
1.98279132,
5.6606974,
3.91562918
],
[
2.26261719,
7.34683372,
0.68580164
],
[
11.28276115,
5.10943487,
10.18832572
],
[
9.08541476,
8.46267091,
4.81744322
],
[
7.85612356,
0.44972563,
8.29992156
],
[
5.91189304,
2.47240649,
6.44714013
],
[
9.74091392,
2.37473828,
0.13846082
],
[
9.81405161,
0.72299418,
5.35283917
],
[
1.2270995,
9.93801141,
9.61915954
],
[
5.74915242,
6.29322364,
4.43565603
],
[
4.46978778,
10.58501092,
6.11160346
],
[
5.88746778,
2.55129948,
10.35909627
],
[
5.07340157,
6.67668295,
9.74802673
],
[
10.93622406,
6.08382329,
7.07686241
],
[
7.19264227,
4.69825928,
1.32839327
],
[
4.02817298,
1.13655032,
2.99601586
],
[
8.33007063,
7.89793742,
8.40321784
],
[
10.23396885,
5.75501139,
2.09034864
],
[
2.4937815,
2.1518382,
5.9094692
],
[
4.66951621,
10.27484893,
0.00793137
],
[
0.92997737,
2.6936656,
3.04581841
],
[
9.36769256,
10.31270119,
11.32341713
],
[
2.86953467,
7.4578316,
6.53848339
],
[
2.22209875,
1.20418695,
0.1152536
],
[
2.95785238,
4.23739444,
8.65907604
],
[
3.58762644,
4.24304709,
0.56284882
],
[
7.22075485,
7.99470413,
0.59781306
],
[
7.54537912,
10.96759457,
2.47688846
],
[
3.4729954,
8.86077298,
3.2627195
],
[
8.58979753,
3.83707517,
4.92182962
],
[
0.91184714,
5.20569776,
8.38150396
],
[
7.37798942,
7.44084203,
4.88630185
],
[
6.05025371,
0.36251618,
6.93796631
],
[
10.63699146,
10.13498574,
5.33455837
],
[
3.4738995,
8.91623827,
1.25637483
],
[
0.28229797,
4.71943478,
3.06998752
],
[
10.51581954,
2.28418424,
4.14334908
],
[
3.55303324,
6.31451912,
8.23355464
],
[
9.65933945,
7.783431,
6.69583805
],
[
8.05429848,
9.87206526,
7.91742425
],
[
1.19549628,
6.36661647,
5.70505962
],
[
8.3521065,
8.64582024,
10.32319541
],
[
9.48174421,
1.05458929,
7.31665066
],
[
1.47227993,
8.67046632,
7.55175607
],
[
3.74805073,
6.26142001,
0.00035643
],
[
2.78365067,
0.1119831,
6.51783958
],
[
9.90916274,
4.31603489,
0.48671752
],
[
2.05077849,
3.66305202,
4.67980798
],
[
1.84180208,
4.3534112,
10.56321796
],
[
3.5534845,
2.37674825,
10.51995879
],
[
8.9179002,
0.54793154,
1.25957486
],
[
5.46282793,
3.55699643,
0.91664895
],
[
8.62513599,
9.24003311,
1.59621809
],
[
11.20173481,
9.87906647,
11.06876984
],
[
2.82090269,
5.1326882,
2.17557361
],
[
1.8330304,
8.12277871,
10.33056925
],
[
6.67022454,
4.24266325,
5.54425942
],
[
10.02038631,
7.34495857,
3.48983768
],
[
8.47471048,
10.65590366,
4.24715281
],
[
0.80115573,
0.8475882,
10.04535245
],
[
2.947955,
10.88882586,
10.26337969
],
[
10.04106251,
6.40212691,
8.93696081
],
[
9.89351516,
4.72734269,
6.10555812
],
[
8.30465131,
6.52314521,
1.52543762
],
[
6.21013079,
9.72467176,
1.37990886
],
[
6.10331963,
5.30595534,
2.8147521
],
[
5.08824906,
7.82560696,
3.32337735
],
[
2.34924951,
9.00001679,
5.16768315
],
[
8.93753556,
0.599026,
9.95521318
],
[
6.38994357,
6.21525106,
11.26836934
],
[
4.50077931,
8.69751154,
6.68391653
],
[
0.17199709,
10.74836277,
8.13603122
],
[
4.5826258,
4.51134616,
9.84511996
],
[
2.00473791,
1.29066213,
3.98764638
],
[
1.65902515,
2.65566515,
7.81013634
],
[
0.09159489,
6.430917,
0.45474824
],
[
3.43944622,
0.11687871,
1.37031386
],
[
6.0065451,
1.02761069,
2.62726672
],
[
4.55716298,
1.71116556,
5.09975818
],
[
6.67684009,
6.92353948,
8.34554419
],
[
5.87183945,
0.53775873,
10.5990582
],
[
3.76027328,
6.27655923,
5.05402113
],
[
0.47667908,
1.15285072,
6.1839295
],
[
2.01531144,
7.50365805,
2.80631635
],
[
8.64934192,
4.2847267,
2.86154417
],
[
10.53189322,
3.02706834,
9.63098533
],
[
2.76695646,
2.42929131,
1.84044798
],
[
7.69618983,
2.94477173,
11.22707018
],
[
0.14918334,
1.86312113,
1.16181318
],
[
4.31005425,
10.58666084,
4.05420976
],
[
7.99811206,
1.98096239,
5.38366257
],
[
5.42917678,
8.55359611,
10.4146275
],
[
6.5904781,
2.33338995,
8.40991202
],
[
4.06998979,
3.27230736,
7.06904196
]
] |
[
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_691"
] | 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_3687237376779377342136185
|
3687237376779377342136185279383963955098401869232112475138724316980858313588069369752700992785886742157345710321519320888618122472238197829156955056071310
| 2025-04-16T21:13:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.695045
|
[
[
0.21490651,
-1.12195708,
-0.57092925
],
[
-1.24741471,
-0.41550946,
-1.15503105
],
[
-0.68001157,
-0.29451437,
-0.60543215
],
[
-0.38157664,
0.54600496,
0.60413883
],
[
1.64041322,
0.26489547,
-0.44049686
],
[
0.26540349,
1.36189436,
0.08285237
],
[
-0.28736736,
0.05659995,
-1.2083017
],
[
0.53675153,
-0.01288478,
-0.27953666
],
[
0.40713819,
0.24251193,
0.13278489
],
[
-0.3535047,
-0.09559596,
-0.12699955
],
[
0.84901158,
-0.59194854,
-0.12651681
],
[
-0.18673713,
0.14343899,
-0.25894033
],
[
0.80197951,
-0.46618235,
0.72878682
],
[
1.27175118,
0.58137944,
1.13689257
],
[
-1.06129251,
-0.23456844,
1.3906918
],
[
0.29573349,
-0.2558795,
0.96811694
],
[
-0.38536001,
-1.46201156,
0.54218877
],
[
0.33102258,
0.98527527,
-0.5169214
],
[
0.243641,
0.76472921,
0.67399791
],
[
1.33083826,
-0.23645929,
-0.00365483
],
[
-1.26971269,
0.07155803,
-0.82273135
],
[
0.17943375,
0.5381999,
-1.04243288
],
[
-0.64820003,
-0.70008076,
0.34234289
],
[
-1.12544343,
-0.70224716,
1.15431117
],
[
0.38866903,
0.49923563,
0.31459872
],
[
-0.51389273,
0.30858022,
-0.8165788
],
[
-1.44638202,
0.08918612,
0.8688054
],
[
-1.15281574,
-0.26252505,
-1.51624116
],
[
1.39662601,
-0.02357157,
0.69506537
],
[
1.08203779,
0.35447189,
0.36720811
],
[
0.61728199,
-0.31693272,
-0.2802015
],
[
0.55021387,
0.60668739,
-0.69907442
],
[
-0.11510203,
-0.24398706,
-0.17812112
],
[
0.14709841,
0.11345265,
-0.08974892
],
[
-0.53492563,
0.01954813,
-0.67671543
],
[
0.18059172,
0.21520087,
0.09365144
],
[
-0.36426438,
0.22565005,
0.07197655
],
[
-0.08971468,
-0.23216788,
0.27212397
],
[
0.6174352,
0.21151955,
-0.41149088
],
[
-0.06705493,
0.38062238,
-0.96696373
],
[
-0.21430856,
-0.54167514,
0.31330211
],
[
0.04091891,
-1.24123773,
0.54988451
],
[
0.30734823,
0.13573993,
-0.13384585
],
[
-0.22269829,
-0.23283526,
-1.83233536
],
[
0.96405897,
0.96788412,
-0.5039881
],
[
0.11279629,
0.02791416,
-0.38718165
],
[
0.74927837,
0.14094445,
0.02795859
],
[
-0.05539894,
0.10088033,
0.32348697
],
[
-0.97445928,
-0.6227694,
0.75205476
],
[
0.50077436,
0.44930399,
0.30522903
],
[
-0.04790675,
-0.03518272,
-0.01733398
],
[
0.18319168,
-0.32295287,
-0.23146811
],
[
-0.17581706,
-0.19801712,
0.02092296
],
[
-0.0843827,
-0.61428183,
-0.50581066
],
[
-0.38512727,
0.64049986,
-0.2711104
],
[
0.34342282,
-0.39754362,
0.37896836
],
[
0.07443774,
0.04654512,
0.46529297
],
[
0.24356616,
0.07081777,
0.91615975
],
[
-0.62993267,
-0.26630211,
0.12488567
],
[
-0.45455688,
-0.36107433,
-0.02578179
],
[
-0.6055318,
0.14592428,
-0.91357124
],
[
0.30209917,
-0.2392166,
-0.57211778
],
[
-1.23104151,
0.44577256,
0.62160213
],
[
-0.77103122,
0.51750602,
0.15463268
],
[
0.73682824,
0.36980643,
0.45535843
],
[
0.15983874,
0.86164132,
0.15737104
],
[
-0.98901109,
-0.36595506,
-0.27708498
],
[
0.22853398,
0.499414,
0.11683267
],
[
-0.40120688,
-0.00038346,
-0.38727677
],
[
0.27821557,
-0.21958273,
-0.13629929
],
[
-0.16965887,
-0.24204398,
0.20064661
],
[
-0.23294437,
0.43697907,
-0.30845286
],
[
-0.35814628,
-0.09251196,
0.15907612
],
[
1.20939124,
0.41021061,
1.10291836
],
[
1.29461426,
0.26863801,
-0.05760079
],
[
0.1762676,
-0.12722846,
0.13240985
],
[
-0.69884421,
-0.68213553,
-0.10414181
],
[
-0.4370771,
-0.11309115,
-0.18299952
],
[
-0.03407405,
-0.88068771,
0.35772115
],
[
0.23824141,
-0.82753277,
0.48203556
],
[
0.2278718,
0.43132363,
0.17203212
],
[
1.06219442,
0.03132623,
-1.31062311
],
[
-0.57859024,
0.62268403,
0.68749752
],
[
-0.43977972,
0.10628532,
-0.02277617
],
[
0.07668953,
0.0814746,
0.82380466
],
[
0.71739663,
0.23868997,
0.7624638
],
[
0.83717472,
0.13802821,
0.46085636
],
[
0.01290604,
0.34495488,
-0.28323426
],
[
-0.27676757,
0.0322421,
-0.05375443
],
[
-0.99162218,
0.41723428,
-0.32389565
],
[
-0.00689039,
0.27833237,
-0.2877656
],
[
0.07593621,
0.10776415,
-0.06405559
],
[
-1.20591251,
-0.95024402,
0.57549156
],
[
-0.33456197,
0.13684759,
0.3574962
],
[
-0.1611004,
-0.14847383,
-0.18462044
],
[
0.63760159,
-0.69101742,
-0.2822712
]
] |
[
[
0.04343947522168213,
-0.004608787741711628,
0.004531547668180779
],
[
-0.004608787741711628,
0.03315745914671632,
0.006970466598385156
],
[
0.004531547668180779,
0.006970466598385156,
0.033256249778126835
]
] | true
| null | null | null | null | null | 1.92273
| 0.904797
| null |
CO_1272365499501130438524850
|
12723654995011304385248503860203852540035647041762274191230052560535307524088132328901742902462227253623016795165328760580492950198015800292227198517981433
|
10593209193936747058810182102241748709555032764369023408259913787007079879764826767354196074563063310719162153949141639300341781240187548765605548512089646
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2146105,
1.53693202,
8.48052163
],
[
1.05423604,
10.38678037,
6.50349898
],
[
1.95310654,
5.65917913,
4.02397957
],
[
2.25994568,
7.0367856,
0.91161727
],
[
11.22146726,
5.0614694,
10.13172974
],
[
9.23591243,
8.46267544,
4.67060781
],
[
7.67279273,
0.40043404,
8.38546829
],
[
5.91915392,
2.67132803,
6.38833556
],
[
9.67197145,
2.37415073,
0.10014927
],
[
9.74847221,
0.68774783,
5.39963543
],
[
1.4006766,
10.09888208,
9.72047462
],
[
5.98613004,
6.36720255,
4.47683657
],
[
4.55976946,
10.7993837,
6.029972
],
[
5.96730769,
2.60128795,
10.18451695
],
[
5.20755195,
6.47467683,
9.55000702
],
[
10.80931904,
6.00229618,
6.8844182
],
[
7.22005468,
4.91931446,
1.20389646
],
[
3.91365172,
0.91721361,
3.10817094
],
[
8.49872584,
7.91982747,
8.32724629
],
[
10.13734376,
5.95080858,
1.96618322
],
[
2.55382619,
2.19905206,
6.00931234
],
[
4.16331322,
9.55406912,
0.24580991
],
[
0.74910585,
2.74411643,
3.09988711
],
[
9.47140905,
10.43599764,
11.1808651
],
[
2.75128622,
7.61402544,
6.77235331
],
[
2.61282075,
1.18752968,
0.09645187
],
[
2.87608395,
4.35248909,
8.51997351
],
[
3.66685105,
4.21401523,
0.61375147
],
[
7.14661109,
8.13737219,
0.34668098
],
[
7.39033025,
10.95113579,
2.31957639
],
[
3.4603327,
8.48288147,
3.79235234
],
[
8.59821528,
3.7258541,
4.64600343
],
[
0.97482812,
5.36447009,
8.25773689
],
[
7.71941032,
7.20458656,
4.89116007
],
[
6.10553218,
0.48822435,
7.0101982
],
[
10.64519587,
10.11282434,
5.41242241
],
[
3.73759333,
8.33899787,
1.76147205
],
[
0.26234006,
4.7884475,
2.98597153
],
[
10.28802531,
2.2611337,
4.18862695
],
[
3.59926948,
6.33605048,
8.20989446
],
[
9.75592127,
7.77039987,
6.6000936
],
[
8.06874049,
9.86716262,
7.91755771
],
[
1.1413885,
6.45273647,
5.8199884
],
[
8.55695724,
8.7208443,
10.37663317
],
[
9.32085926,
1.02138113,
7.38756266
],
[
1.72921422,
8.89696047,
7.97891731
],
[
3.6408478,
6.14179377,
11.14023393
],
[
2.83904209,
0.16190914,
6.67766772
],
[
10.12424645,
4.48795166,
0.34869889
],
[
1.85225246,
3.7079755,
4.76197713
],
[
1.93545895,
4.18749978,
10.44030354
],
[
4.03087032,
2.24071875,
10.69738568
],
[
8.77050716,
0.63789282,
1.16611366
],
[
5.55959838,
3.81359049,
0.79202332
],
[
8.57699831,
9.36491002,
1.46362189
],
[
11.28547481,
9.95616588,
11.05489023
],
[
2.8395321,
5.23607342,
2.11312059
],
[
2.36056648,
8.57848498,
10.80878281
],
[
6.72249297,
4.33585424,
5.3858681
],
[
10.22997235,
7.43491486,
3.37362345
],
[
8.4302523,
10.46811737,
4.20645355
],
[
1.06920623,
0.90003756,
10.10961649
],
[
3.36065792,
10.84314126,
10.15891363
],
[
10.00471844,
6.27661792,
8.8134005
],
[
9.69558801,
4.68225323,
5.94309293
],
[
8.39095258,
6.61922559,
1.20866099
],
[
6.15073108,
9.8027377,
1.16777831
],
[
6.06203905,
5.52337645,
2.75145866
],
[
5.41671949,
8.16571079,
3.95144416
],
[
2.04960848,
9.0017663,
5.32405826
],
[
9.53022279,
0.78691482,
9.94926731
],
[
6.53950214,
6.13855261,
11.07146922
],
[
4.37662556,
8.90506473,
6.56142323
],
[
11.32697008,
10.72830901,
8.20334734
],
[
4.62118605,
4.35708662,
9.5886281
],
[
2.02616345,
1.33514319,
3.98748233
],
[
1.74702608,
2.72145189,
7.84997036
],
[
0.35361546,
6.4486669,
0.44635429
],
[
3.42417081,
11.23339547,
1.39391853
],
[
5.87153559,
0.98900241,
2.56032222
],
[
4.48378952,
1.57301075,
5.14170233
],
[
6.78354339,
7.03830988,
8.51409313
],
[
6.64036143,
0.69516427,
10.01692388
],
[
3.6904011,
6.54390707,
4.92408941
],
[
0.39096876,
1.09536514,
6.2204119
],
[
1.72111472,
7.37426506,
2.93195892
],
[
8.62429919,
4.43932568,
2.70008764
],
[
10.61965533,
3.09304769,
9.6471518
],
[
2.86980794,
2.47149672,
1.75818048
],
[
7.82681186,
3.12534484,
11.27230432
],
[
11.27427725,
2.05612524,
1.41028236
],
[
4.02146452,
10.47138662,
4.08506727
],
[
7.99744668,
2.0152463,
5.30577633
],
[
5.41312915,
8.36509877,
10.44195041
],
[
6.63225876,
2.76408964,
8.2570689
],
[
4.01059337,
3.49939858,
6.89753624
]
] |
[
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_2382"
] | 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_3690757956137707275645809
|
3690757956137707275645809409453896413345347323718613577014536503403888509047932293529936184300816841134290296403722865445228905074607960188595866957097789
| 2025-04-16T18:24:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.068938
|
[
[
0.33506711,
0.40186877,
0.62257273
],
[
0.88016015,
-0.32198523,
0.34083445
],
[
1.86021275,
0.01251646,
-0.15378104
],
[
0.69280568,
0.41896316,
-0.12666198
],
[
-0.6116857,
-0.26264456,
1.39440952
],
[
-0.32524052,
-0.46270591,
0.60485889
],
[
-0.44059184,
-0.45709083,
0.45881079
],
[
0.45688869,
1.74966914,
0.53709808
],
[
-1.05553385,
-1.5941322,
-1.03230754
],
[
-0.33041496,
-0.29169016,
0.62190228
],
[
0.23347389,
0.88519078,
0.2972877
],
[
-0.40814648,
-0.96936649,
0.25969865
],
[
0.62494649,
0.45966288,
0.45811547
],
[
-0.41921891,
-0.25840909,
-0.00544505
],
[
-0.33348986,
0.21584945,
-0.67668542
],
[
-0.77519755,
0.37168339,
-0.27983927
],
[
-0.44019856,
-1.42137196,
-0.21824223
],
[
0.50435584,
0.83050731,
-1.63788667
],
[
-1.91722597,
-0.38139971,
-0.51322457
],
[
-0.03877154,
-0.44397284,
-0.62564765
],
[
0.49737344,
0.35435248,
0.28903185
],
[
0.27526938,
0.54808734,
0.24279427
],
[
0.79079484,
-0.72662408,
-0.64647185
],
[
0.04239388,
1.05194783,
0.35668372
],
[
0.22378486,
-0.26730294,
0.15858856
],
[
1.6317816,
0.29861253,
0.02575112
],
[
-0.37963945,
-0.0454056,
-0.98404156
],
[
0.38768731,
0.14718449,
0.80373899
],
[
-0.69084018,
0.33133767,
0.22854002
],
[
-0.50299964,
0.84960706,
-0.78226566
],
[
1.27437833,
-0.56008971,
1.12069494
],
[
-0.823839,
-1.07534534,
1.6529925
],
[
0.72787225,
0.42684503,
-1.3867074
],
[
0.15468328,
0.15836732,
0.01472414
],
[
0.69467478,
-0.20103933,
0.2902376
],
[
-0.73966139,
-0.04549628,
-0.16396578
],
[
-0.13360357,
0.11391741,
-0.50205244
],
[
-0.45449202,
0.72749276,
-0.16773198
],
[
-0.48980296,
0.15575451,
-0.35194332
],
[
-0.26823838,
0.08253944,
0.15403532
],
[
0.53804527,
-0.00528489,
0.53414991
],
[
0.14976598,
0.89818031,
-0.15707319
],
[
-0.40034167,
0.20875272,
-0.09101548
],
[
0.74163306,
-0.81289952,
-0.80577354
],
[
0.16721144,
-0.45496639,
-0.69620203
],
[
0.18869864,
-0.40269098,
-0.31843417
],
[
0.12924744,
-0.36573309,
-0.4271512
],
[
-0.46850198,
0.4435419,
0.37652103
],
[
0.06113848,
0.70678418,
-0.14717631
],
[
0.41590999,
1.40742755,
-0.34049844
],
[
0.66448539,
0.58025453,
-0.1662793
],
[
-0.14207385,
0.54355982,
0.20638636
],
[
0.25868578,
0.46187988,
0.54261635
],
[
-1.01479021,
-0.04671007,
0.18391574
],
[
0.77344539,
-0.60827154,
0.83920163
],
[
0.53277226,
-0.533611,
-0.16615675
],
[
0.04927893,
0.08340183,
0.49952963
],
[
-0.06101787,
-0.56456827,
0.35854465
],
[
0.06652648,
0.11993951,
-0.28845789
],
[
0.44269794,
-0.0491976,
0.01133931
],
[
0.1477274,
-0.65545408,
0.45429736
],
[
-0.52027587,
-0.01345585,
-0.11072734
],
[
0.10194918,
0.12106518,
-0.3571213
],
[
-0.03437543,
0.31118396,
-0.63881914
],
[
0.19768491,
0.25599415,
-0.76691707
],
[
0.92262176,
0.43905593,
-0.3266631
],
[
-1.43561802,
-0.51652226,
-0.00421738
],
[
-0.11452269,
0.35719969,
1.04206846
],
[
-1.21582586,
0.95102278,
-0.18718937
],
[
0.25410527,
-0.15778453,
-0.24830889
],
[
-0.1393508,
-0.37392765,
-0.28667964
],
[
0.83085354,
-0.44414125,
-0.01169556
],
[
0.03228272,
-0.2988221,
0.08652784
],
[
-0.50249718,
-0.36570744,
-0.03893733
],
[
0.24801539,
-0.44764159,
0.12592489
],
[
0.35029348,
0.27793683,
0.03485658
],
[
0.16434599,
0.0975316,
-0.43769757
],
[
-0.74013836,
-0.21532288,
0.58426769
],
[
-0.06051498,
-1.25495477,
-0.4420494
],
[
-0.869211,
-0.10866999,
0.87509372
],
[
-1.23876256,
-0.56122511,
-0.79512453
],
[
1.04774055,
0.69095835,
0.79216125
],
[
0.72582373,
-0.57040525,
-0.01107843
],
[
-0.23672464,
0.27090645,
0.03833431
],
[
-0.45487688,
0.74567371,
0.23624105
],
[
-0.74584948,
-0.96586237,
-0.37611156
],
[
-0.03241868,
0.5293661,
-0.01382405
],
[
-1.31594347,
0.38428066,
1.06420065
],
[
0.01471781,
0.79671555,
-0.16907781
],
[
1.75109233,
0.09258636,
-0.24272956
],
[
0.14931079,
-0.42515351,
0.28907583
],
[
-0.27424761,
-1.06128682,
-0.38113656
],
[
0.60987619,
-0.18377973,
-1.14209286
],
[
-1.20441928,
0.1146627,
-0.54618061
],
[
0.08223471,
-0.25926696,
0.74137507
],
[
-0.18269537,
-0.02420998,
0.57087727
]
] |
[
[
0.042855500247978656,
-0.0007573055019328367,
-0.005536519404190772
],
[
-0.0007573055019328367,
0.030135647595389007,
0.007292826632413186
],
[
-0.005536519404190772,
0.007292826632413186,
0.022980972092586913
]
] | true
| null | null | null | null | null | 2.172802
| 0.962057
| null |
CO_1321845951632028918742186
|
13218459516320289187421865558506904548679051013457091501293233504568578668378650970964320158306812687994562160438229274030459135211422202613557326186794503
|
5285869820614061062616515383475896416213988767400452674683913793755237104218838123416077892167535211440362213608996106447630118628126302863731192076749244
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19497333,
1.39926256,
8.44917367
],
[
0.99691304,
10.29998932,
6.42371175
],
[
1.69180846,
5.65422279,
4.12089833
],
[
2.25028984,
7.01714129,
1.08540907
],
[
0.03729405,
5.01866647,
10.17728541
],
[
9.31494353,
8.59324738,
4.6343562
],
[
7.59338243,
0.56512119,
8.19578169
],
[
6.00935777,
2.52813383,
6.13855284
],
[
9.71093582,
2.55281243,
0.07406864
],
[
9.73070192,
0.76176854,
5.33657197
],
[
1.36941271,
9.8662404,
9.76467528
],
[
6.07567836,
6.43258437,
4.31650836
],
[
4.53569019,
10.62398015,
6.05260641
],
[
5.98557274,
2.73793752,
10.12762368
],
[
5.24378442,
6.52212805,
9.63740035
],
[
10.89196958,
5.97477001,
7.15308559
],
[
7.22443582,
4.91635054,
1.15932714
],
[
3.97126442,
1.00098488,
3.15869575
],
[
8.5086571,
7.91634567,
8.3860496
],
[
10.14618534,
5.96055199,
2.0143797
],
[
2.3833322,
2.06740154,
6.02445134
],
[
4.19209572,
9.61893997,
0.27126356
],
[
0.71934187,
2.70271859,
3.19268939
],
[
9.28197998,
10.43509342,
10.96903512
],
[
2.89292997,
7.57083923,
6.78567686
],
[
2.47094305,
1.1797797,
0.04635225
],
[
2.93697337,
4.15696924,
8.60224894
],
[
3.52158739,
4.14318027,
0.53743527
],
[
7.2205951,
8.17012728,
0.52380922
],
[
7.51720457,
11.08842582,
2.27633773
],
[
3.49252732,
8.51801701,
3.74770133
],
[
8.7239887,
3.91605064,
4.70738422
],
[
0.97836294,
5.17750938,
8.4588831
],
[
7.80111485,
7.31608622,
4.67811625
],
[
6.05861605,
0.43117043,
6.73694483
],
[
10.64287195,
10.0993083,
5.37393457
],
[
3.71842226,
8.41450071,
1.79229818
],
[
0.12061803,
4.76467844,
3.18594615
],
[
10.35612192,
2.32200874,
4.27527933
],
[
3.59614184,
6.22411553,
8.14343316
],
[
9.66127953,
7.65056449,
6.57895096
],
[
8.06656544,
9.84497177,
8.00066427
],
[
1.20608533,
6.37072967,
5.98254401
],
[
8.25967753,
8.76990602,
10.2895965
],
[
9.3874215,
1.19976661,
7.3331193
],
[
1.69959095,
8.78467341,
7.96260536
],
[
3.66550045,
6.14880053,
11.28390986
],
[
2.85211843,
0.05896148,
6.62217591
],
[
9.86002489,
4.56317954,
0.35725247
],
[
1.70282044,
3.60068975,
4.85767944
],
[
1.90463407,
3.95384319,
10.55113952
],
[
3.94397844,
2.18304782,
10.51697288
],
[
8.73019696,
0.70194987,
0.95439573
],
[
5.50021159,
3.81824444,
0.65366117
],
[
8.58083257,
9.52698254,
1.30883439
],
[
11.06470434,
9.79741643,
10.92561903
],
[
2.6071732,
5.16525794,
2.10399565
],
[
2.37757939,
8.55024075,
10.96334281
],
[
6.77197864,
4.38167503,
5.24905867
],
[
10.22527206,
7.47904245,
3.35835009
],
[
8.54059159,
10.77708771,
4.04836043
],
[
0.98893545,
0.7536124,
10.16093528
],
[
3.14477785,
10.80262282,
10.3049724
],
[
10.04429744,
6.36743968,
9.03603899
],
[
9.80430854,
4.62437758,
6.26647956
],
[
8.29498233,
6.68721921,
1.50716249
],
[
6.22208335,
9.90270728,
1.17872775
],
[
6.03222296,
5.58686136,
2.56372278
],
[
5.50146895,
8.17187543,
3.81517651
],
[
2.1790281,
9.02838213,
5.33779829
],
[
9.47227735,
0.89760805,
9.86621593
],
[
6.58761285,
6.20826175,
11.0713677
],
[
4.47821538,
8.81789471,
6.73916339
],
[
0.22962587,
10.73575649,
8.23240684
],
[
4.75355157,
4.45530748,
9.53240282
],
[
1.93688376,
1.20586837,
3.98287335
],
[
1.59741562,
2.52645377,
7.92128207
],
[
0.41203538,
6.38341582,
0.46519726
],
[
3.46417897,
11.32641199,
1.44675763
],
[
6.00250872,
1.01461535,
2.53779896
],
[
4.50376374,
1.77339878,
5.04496485
],
[
6.73810962,
6.93420727,
8.2702932
],
[
6.45595361,
0.82723228,
9.80110624
],
[
3.6780264,
6.58702779,
4.88222978
],
[
0.42273252,
0.9477122,
6.18580058
],
[
1.81791169,
7.47338096,
3.12570421
],
[
8.74349219,
4.4454297,
2.78256859
],
[
10.84651282,
3.10349784,
9.6492889
],
[
2.77260685,
2.41149746,
1.78038187
],
[
7.63311675,
3.16349937,
11.22393563
],
[
11.2053265,
2.37492862,
1.38634053
],
[
4.15522902,
10.56501301,
4.11219089
],
[
7.94064801,
2.11723424,
5.43645817
],
[
5.4887377,
8.36426333,
10.62312002
],
[
6.65834279,
2.6864489,
8.01981144
],
[
3.87899225,
3.30035117,
6.95351759
]
] |
[
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_2259"
] | 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_3688038128089718677966218
|
3688038128089718677966218819113522886861583871396187606931577222545326994568613817687511336039100987450603185561974561964534110258488889283027123596583946
| 2025-04-16T17:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.230289
|
[
[
0.24421799,
-0.1692254,
2.08179318
],
[
0.63083343,
-0.21002658,
0.14660908
],
[
-0.18542619,
0.578968,
-0.26709224
],
[
-1.37016055,
0.22203339,
0.23598584
],
[
-0.36235622,
-0.03753491,
0.09022496
],
[
0.36999648,
0.72490621,
0.22752
],
[
-1.17142463,
0.06872813,
0.10679546
],
[
-0.4302862,
-0.30507392,
-0.73506654
],
[
-0.13918188,
-0.01115838,
-0.37052114
],
[
-0.59244811,
0.31311249,
-0.17474246
],
[
0.65349301,
0.69394561,
0.22336667
],
[
0.37804797,
1.01340385,
-0.66491899
],
[
-0.18621632,
1.18739174,
0.05785761
],
[
0.24397781,
-0.70834116,
0.00345166
],
[
0.27063416,
-0.09392421,
-0.45586333
],
[
-1.05359077,
0.35879337,
0.80914778
],
[
-1.86811769,
-0.97613874,
-0.12648494
],
[
1.60537926,
-0.41030101,
-0.55503954
],
[
0.22406659,
-1.68751392,
-0.96138463
],
[
0.9285346,
-0.14376619,
0.07411764
],
[
1.23041205,
-0.17190076,
1.03423337
],
[
-0.15983496,
0.88994673,
-0.0789043
],
[
-0.39053599,
0.68113839,
-0.02513361
],
[
-0.48679764,
0.89961747,
0.84225398
],
[
0.12513314,
0.08418489,
0.69255009
],
[
-0.87288094,
-0.02626431,
-0.33438073
],
[
0.18056195,
-0.97828849,
0.75772429
],
[
1.01794258,
-0.84372608,
0.09019553
],
[
-0.06646985,
-0.50568158,
0.06179326
],
[
0.23937112,
1.63327132,
0.22822596
],
[
1.00544823,
-0.6554702,
-0.59516856
],
[
0.35866392,
-0.88280515,
1.87159574
],
[
-0.37294882,
-0.27933584,
0.20348669
],
[
-1.10326024,
-0.82228179,
-0.39002377
],
[
0.54809872,
0.29706368,
0.28683332
],
[
-0.14883383,
0.4810712,
-0.59370745
],
[
-0.38871845,
-0.42365487,
0.27300147
],
[
-0.75869288,
-0.57476055,
0.43578252
],
[
0.75709043,
-0.29623665,
0.51389419
],
[
-0.08443523,
0.98958232,
-0.22952591
],
[
0.3438697,
-0.75539078,
-1.02116162
],
[
-0.34702883,
1.01318573,
-0.03269326
],
[
0.05254029,
-0.13191516,
-0.58176941
],
[
0.27542114,
-0.36881202,
-0.47557868
],
[
-0.2438553,
-0.15332247,
-0.38542695
],
[
0.94302898,
-0.40823611,
-0.54079375
],
[
0.37949713,
-0.13177665,
-0.36860328
],
[
0.46021511,
-0.15736047,
0.05586403
],
[
-1.27364966,
-0.53480782,
1.1685814
],
[
0.07285458,
-0.37292087,
0.05220063
],
[
0.49244004,
0.2048887,
-0.45992975
],
[
0.39016187,
0.41698917,
-0.28366888
],
[
0.18237962,
-0.13889676,
0.019624
],
[
0.08111784,
0.73396145,
0.0584646
],
[
-0.14914034,
0.38124846,
-0.0380243
],
[
0.44840965,
-0.37629577,
-0.544487
],
[
-0.31611162,
1.20714502,
0.32425337
],
[
0.41460585,
-0.73929109,
0.09654471
],
[
0.57849778,
0.45324715,
-0.5929055
],
[
0.7178011,
-0.37741641,
-0.14928318
],
[
0.38677896,
-0.26373873,
0.93299938
],
[
0.09872346,
-0.26522162,
-0.53149142
],
[
-0.30835913,
-0.86319627,
-0.16573587
],
[
0.09453366,
-0.28970953,
0.71110253
],
[
-0.56018503,
0.15648512,
-0.65576282
],
[
0.59449746,
0.52294944,
-0.04077824
],
[
0.3466864,
-0.25620785,
-0.73773544
],
[
-0.30421444,
0.03414275,
1.02574302
],
[
-0.46716466,
-0.08108365,
-0.47191669
],
[
-0.02804323,
-0.65850787,
-0.05409045
],
[
-0.10870443,
-0.49624968,
0.11470366
],
[
-0.23766452,
-0.25184099,
-0.05356773
],
[
-0.12032549,
-0.86363486,
0.29325761
],
[
-0.37884586,
0.83418228,
0.09168863
],
[
-0.02993343,
0.40357652,
-0.35209421
],
[
-1.00197767,
0.2843447,
0.01641413
],
[
-0.74064071,
-0.03584647,
0.6327787
],
[
1.1876755,
0.92019354,
0.01577057
],
[
0.14580768,
-0.56276446,
0.52738687
],
[
-0.0389863,
-0.46662313,
-0.07483178
],
[
-0.84788422,
-0.14220821,
-0.12841584
],
[
0.71860343,
0.4424936,
-0.08123182
],
[
0.36987249,
0.02615877,
-0.01484532
],
[
-0.57360793,
-0.2987493,
-0.18440682
],
[
-1.0172608,
1.08838184,
-0.51052638
],
[
0.55685613,
-0.45172417,
0.3346696
],
[
0.06365373,
0.39431614,
-1.35649993
],
[
1.0576988,
-0.15694861,
-1.05936263
],
[
-0.43757494,
-0.57696967,
0.52900232
],
[
0.44861027,
1.35207407,
0.61905913
],
[
-0.43886166,
-0.16880919,
-0.50252884
],
[
0.02277444,
0.14384744,
-0.55254035
],
[
0.15313697,
0.21922381,
0.05676579
],
[
-1.30134263,
0.73019944,
0.67404128
],
[
-0.01316824,
-0.14329434,
0.19162089
],
[
0.33148955,
-0.09576952,
-0.31993955
]
] |
[
[
0.05228160618033156,
-0.00668409910678432,
0.0012966166857201467
],
[
-0.00668409910678432,
0.03782739257531925,
0.00988325633043715
],
[
0.0012966166857201467,
0.00988325633043715,
0.03360424068172747
]
] | true
| null | null | null | null | null | 2.111566
| 0.940559
| null |
CO_2005722161990817152337838
|
2005722161990817152337838610655995859321297269996232341857628868821744921559050354445270288186260268370499902795240984196179695167580066814126297815231903
|
11242771076723848025318330670413253421149951151102600259957339266971482592178422115683694304291595245852405854164418083060276645594102246629106935656118792
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28371204,
1.53483345,
8.20515395
],
[
0.91918586,
10.26304671,
6.45571229
],
[
2.0802258,
5.60853298,
3.98154859
],
[
2.33692432,
7.10433805,
1.04368788
],
[
11.25055702,
5.04864627,
10.12991531
],
[
9.11673938,
8.51835508,
4.83138208
],
[
7.75638521,
0.51012856,
8.38641725
],
[
5.90742727,
2.6358952,
6.43697537
],
[
9.74332168,
2.30785121,
0.00899668
],
[
9.67256059,
0.72865272,
5.26283971
],
[
1.31382426,
10.04907409,
9.79098861
],
[
5.99673269,
6.3820727,
4.49708701
],
[
4.54605265,
10.7289395,
6.10273174
],
[
5.98518606,
2.65645663,
10.21504884
],
[
5.21673127,
6.43383447,
9.65019118
],
[
10.91698637,
6.07957606,
6.97293508
],
[
7.43671298,
4.82269605,
1.16951909
],
[
3.95551566,
1.08933963,
3.06042152
],
[
8.34381893,
7.98818126,
8.42958635
],
[
10.23157922,
5.95736703,
2.03264418
],
[
2.42784249,
2.10241677,
5.84038057
],
[
4.18948675,
9.60136909,
0.18923262
],
[
0.76809961,
2.68548453,
3.05190997
],
[
9.35483409,
10.31026137,
11.14560119
],
[
2.79280948,
7.62021137,
6.81121265
],
[
2.5298881,
1.24607547,
0.0583933
],
[
2.81791248,
4.33595825,
8.45294789
],
[
3.61414461,
4.22337922,
0.437395
],
[
7.16004341,
8.04393908,
0.52012972
],
[
7.35325894,
10.83773491,
2.29937025
],
[
3.4992803,
8.61443738,
3.82473763
],
[
8.59110859,
3.86472653,
4.74073082
],
[
1.03043854,
5.38722968,
8.295628
],
[
7.64423942,
7.32665364,
5.22459568
],
[
6.06638529,
0.48736897,
6.86900491
],
[
10.46582291,
10.08232009,
5.53287605
],
[
3.70928169,
8.49072967,
1.78637259
],
[
0.46302018,
4.80988221,
2.88978704
],
[
10.27608487,
2.25269182,
4.02638653
],
[
3.64950607,
6.17270996,
8.08698763
],
[
9.72463222,
7.85531746,
6.82700026
],
[
8.06387308,
9.87612679,
7.99738391
],
[
1.2616646,
6.48761087,
5.88176369
],
[
8.34128156,
8.70113677,
10.34690941
],
[
9.46330468,
1.22004651,
7.25195032
],
[
1.53490777,
8.77382525,
8.01253311
],
[
3.68247461,
6.24780834,
11.19823726
],
[
2.77820138,
0.13559909,
6.65728291
],
[
10.03183414,
4.42468801,
0.33978332
],
[
1.93020702,
3.74637566,
4.73154834
],
[
1.87815419,
4.13293994,
10.45923511
],
[
3.97720609,
2.20555568,
10.61648011
],
[
8.72995824,
0.50618871,
1.09982864
],
[
5.58924362,
3.72198336,
0.74600744
],
[
8.53172883,
9.26385904,
1.43069323
],
[
11.21463622,
9.97547189,
11.20827094
],
[
3.02207371,
5.20064965,
2.13939189
],
[
2.31092243,
8.6772219,
11.00388255
],
[
6.61040576,
4.34702971,
5.43457984
],
[
9.9076873,
7.3798878,
3.4953349
],
[
8.36730973,
10.5107252,
4.02872325
],
[
0.97710366,
0.96226229,
10.06842066
],
[
3.17177753,
10.92923021,
10.23171506
],
[
10.0176705,
6.31815047,
8.85864303
],
[
9.93930671,
4.62645157,
6.06038834
],
[
8.48689587,
6.55788252,
1.21630402
],
[
5.98945062,
9.64539856,
1.35792069
],
[
6.36858294,
5.77560251,
2.63586189
],
[
5.45405387,
8.24538632,
4.07956269
],
[
2.12891149,
9.06417264,
5.33966777
],
[
9.34022588,
0.69208897,
9.86386652
],
[
6.681342,
6.06977408,
11.03822537
],
[
4.34855161,
8.94550409,
6.7843666
],
[
0.14560637,
10.76084668,
8.24719961
],
[
4.65694358,
4.37023581,
9.68165221
],
[
2.06516996,
1.29267256,
3.9048456
],
[
1.55320986,
2.76349574,
7.59765174
],
[
0.28141121,
6.33553181,
0.48364143
],
[
3.45245402,
11.31477201,
1.36410968
],
[
5.94181699,
0.91304422,
2.66531815
],
[
4.496176,
1.77464186,
5.04906309
],
[
6.66655682,
6.93242457,
8.35404124
],
[
6.44069316,
0.69958551,
9.88005407
],
[
3.78610545,
6.59984186,
4.93752592
],
[
0.47957764,
0.92182746,
6.14208607
],
[
1.75409402,
7.43956621,
3.01213498
],
[
8.80541589,
4.48777469,
2.91101964
],
[
10.48566571,
3.10238856,
9.61547325
],
[
2.94126286,
2.59430407,
1.69605522
],
[
7.7945539,
2.85779012,
11.18297942
],
[
0.13161879,
2.08086207,
1.31554284
],
[
4.03297206,
10.57160251,
4.15023722
],
[
7.93801695,
2.02517257,
5.26061198
],
[
5.52867335,
8.31175641,
10.48151887
],
[
6.7603637,
2.72087782,
8.23603887
],
[
3.97863157,
3.27760596,
7.07951591
]
] |
[
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_2942"
] | 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_3702192885798643927045768
|
3702192885798643927045768193263850688450595722330745199290734927572590960262490026821399462401819077215400523796340412418154303092049342542273417119291152
| 2025-04-16T20:36:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.99758
|
[
[
0.95366793,
0.06731455,
-1.18994177
],
[
0.65018772,
0.28801171,
-0.43316768
],
[
-0.13602761,
0.28507471,
1.73685671
],
[
0.12584584,
-0.88161402,
0.04046142
],
[
-1.28540405,
-0.16334168,
-0.70746496
],
[
0.27283787,
0.59728002,
0.87614581
],
[
-1.5433829,
0.57071467,
-0.53064778
],
[
0.06431333,
-0.49909326,
-0.74399159
],
[
-0.14073402,
0.29922668,
1.25829824
],
[
-0.21135307,
-0.24868211,
-0.16233341
],
[
-1.40034453,
-0.11766747,
-0.76509575
],
[
0.54283989,
-0.72230274,
-0.45810122
],
[
0.23943081,
0.85354922,
-0.09481929
],
[
0.72777929,
0.07953998,
-0.2786866
],
[
0.43942514,
0.4489904,
-0.4042046
],
[
0.10264726,
0.95516983,
0.78976843
],
[
0.13834289,
-0.97167899,
0.77701425
],
[
0.4393631,
-0.41620601,
1.43922319
],
[
1.2390624,
-1.01533335,
0.75618615
],
[
-0.48496227,
-0.86036261,
-0.27805979
],
[
-0.04257834,
-0.44144243,
-0.40617673
],
[
-0.15151348,
0.78301328,
-0.03097354
],
[
-0.09896192,
-0.52898617,
0.11628298
],
[
-0.01902226,
-0.37742685,
0.53277723
],
[
0.30295399,
0.29241404,
0.92889826
],
[
-0.60967276,
0.01634813,
-0.08505557
],
[
-0.33345546,
-1.18156471,
-0.24975643
],
[
0.86023327,
-0.94646978,
-0.11182431
],
[
1.3308772,
0.51640099,
-0.62135143
],
[
-1.05009464,
0.67117698,
0.09213295
],
[
0.11217193,
0.52434046,
0.84287324
],
[
-0.14557154,
-0.70622672,
-1.02844929
],
[
0.2063269,
-0.2344973,
1.29419128
],
[
0.83806645,
-0.15817829,
0.12897454
],
[
0.01889102,
-0.68536865,
0.89094527
],
[
-0.53514256,
0.08153582,
-0.41150022
],
[
0.28709729,
-0.27598502,
0.25702029
],
[
0.50370679,
0.19638471,
-0.11975222
],
[
0.02913761,
-0.07327513,
-0.23553392
],
[
-0.71808493,
0.62385891,
-0.42560846
],
[
-0.58935193,
0.11807211,
0.22010275
],
[
-0.00080207,
0.20850879,
0.05107371
],
[
-0.49359235,
0.60256816,
-0.7216631
],
[
-0.65607196,
-0.06644107,
-1.12841286
],
[
1.19455334,
0.15131115,
-0.4307616
],
[
-0.65142276,
0.21913043,
0.13399383
],
[
-0.3313286,
1.16892403,
-0.27497586
],
[
-0.09079185,
-0.46106999,
-0.61363292
],
[
0.0232605,
0.27206323,
-0.06420089
],
[
0.14946122,
-0.17989767,
-0.13564004
],
[
0.6786357,
1.1587169,
0.08564787
],
[
0.95362189,
1.02209251,
-0.14529186
],
[
0.07017355,
-0.14466778,
0.05959847
],
[
-1.25961064,
-0.21331741,
-0.66771561
],
[
0.16804462,
-0.40839069,
-0.3159986
],
[
-0.62819801,
0.39734491,
0.13418589
],
[
0.33568096,
0.00889058,
-0.95702504
],
[
-0.75582205,
0.19566989,
-0.14431023
],
[
0.59483913,
0.3767196,
0.19964842
],
[
0.01803314,
-0.60100434,
-0.90143768
],
[
-0.08692558,
-0.40406546,
-0.79579347
],
[
-0.55178231,
-0.38064619,
-0.74056563
],
[
-0.10131247,
0.27377559,
0.1161666
],
[
0.40071414,
-0.84814943,
0.49981865
],
[
-0.73538598,
-0.46518927,
-0.09276429
],
[
0.73124283,
0.70056492,
-0.1423191
],
[
0.11637781,
-0.57085011,
0.38665749
],
[
-0.2991298,
0.28796987,
0.33389298
],
[
-0.46701875,
-0.76734841,
-0.22286169
],
[
-1.08117481,
0.22112685,
-0.57164253
],
[
-0.46471042,
-0.21866005,
0.87696987
],
[
0.18790294,
0.27168694,
0.65282795
],
[
0.98173362,
-0.14771351,
0.18850145
],
[
0.8632862,
-0.75978218,
1.17717455
],
[
0.2716258,
-0.77634667,
0.33657927
],
[
-0.22926477,
0.57249909,
-0.11648557
],
[
0.34840344,
0.42776079,
-0.32535711
],
[
0.16315535,
0.44470514,
0.54655303
],
[
0.14390178,
0.76927678,
0.34364337
],
[
0.52633773,
-0.49975394,
-0.81026133
],
[
-0.9639465,
0.44819579,
0.50262446
],
[
-0.63901096,
-0.43380465,
0.83160112
],
[
0.24403262,
0.34738373,
-0.80905615
],
[
0.8816318,
0.25504281,
-1.16888923
],
[
0.03858567,
0.56353473,
-0.11175212
],
[
0.05218494,
-0.27237236,
-0.55377343
],
[
0.00869594,
0.40356899,
-0.1502686
],
[
-0.10267191,
-0.02331379,
0.56145081
],
[
0.16129409,
-0.22756197,
0.32013707
],
[
-0.15275077,
-0.02200318,
-0.0637608
],
[
0.0200889,
0.03996222,
0.27475582
],
[
-0.80593482,
-0.51228886,
-0.13620634
],
[
0.26777809,
1.22435434,
-0.01015021
],
[
1.06104139,
-0.82571678,
-0.19115391
],
[
-0.02262698,
0.07096856,
1.39582201
],
[
-0.94226369,
0.32221163,
0.37169448
]
] |
[
[
0.0481098424289278,
-0.0030790201192280437,
-0.002124618918918131
],
[
-0.0030790201192280437,
0.037468196877086773,
0.004992317111709037
],
[
-0.002124618918918131,
0.004992317111709037,
0.04025898937895674
]
] | true
| null | null | null | null | null | 1.771439
| 0.943673
| null |
CO_7312998994555046667228065
|
7312998994555046667228065383648710365694849063190104427535968048610226171783398184197800925713723999622917281222923196218073170080786253918605147282632693
|
6238933883478634314036783430928722264845422715632532938806449921523953856239793990296779413832218662517265120655499719502000572131612206810609413386750486
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17125968,
1.38746725,
8.51820225
],
[
0.98297327,
10.29248179,
6.53952922
],
[
1.8922187,
5.5899967,
3.91127206
],
[
2.29670475,
7.15360992,
0.96775871
],
[
11.23938495,
5.15592965,
10.14413242
],
[
9.1719493,
8.58281921,
4.74920295
],
[
7.59206888,
0.4570657,
8.32202393
],
[
5.87350025,
2.54293158,
6.24227703
],
[
9.73197672,
2.43200282,
11.26016266
],
[
9.69280298,
0.72703769,
5.41785006
],
[
1.5875384,
9.92358991,
9.7382133
],
[
5.84215059,
6.66235809,
4.42949434
],
[
4.44868355,
10.55976335,
6.08137995
],
[
6.05397026,
2.58195056,
10.24196876
],
[
5.19259966,
6.42158496,
9.58562464
],
[
10.90730311,
5.97844045,
6.97650876
],
[
7.25194918,
4.94340607,
1.17235646
],
[
3.95150659,
1.05096678,
2.97178535
],
[
8.34717463,
8.02640954,
8.23583041
],
[
10.16256685,
5.9950686,
2.09731394
],
[
2.482766,
2.13171963,
5.9995193
],
[
4.26632864,
9.68970968,
0.20532444
],
[
0.69836384,
2.65962891,
3.12969074
],
[
9.55069042,
10.35093253,
11.15037229
],
[
2.88243337,
7.47829401,
6.75805485
],
[
2.56047721,
1.24625222,
0.02226121
],
[
2.8801729,
4.18574925,
8.58690623
],
[
3.60949179,
4.15715561,
0.60409654
],
[
7.13035613,
8.13665911,
0.47405142
],
[
7.58321427,
11.06926879,
2.3157734
],
[
3.40403129,
8.63366442,
3.69559117
],
[
8.56803052,
3.81237664,
4.81290596
],
[
1.02936291,
5.25131914,
8.33045153
],
[
7.45652666,
7.6151048,
5.01612582
],
[
6.01651374,
0.41870169,
6.66506382
],
[
10.62755689,
10.03030703,
5.50507832
],
[
3.61656336,
8.53684401,
1.71018975
],
[
0.17274167,
4.7678165,
3.06490712
],
[
10.36133283,
2.25793299,
4.25178308
],
[
3.72558321,
6.09623118,
8.12234954
],
[
9.7444024,
7.6673073,
6.5795879
],
[
7.91046246,
9.86131238,
7.8460023
],
[
1.29377266,
6.31271602,
5.95970114
],
[
8.49744481,
8.71779926,
10.38082737
],
[
9.23544566,
1.11557366,
7.39254903
],
[
1.8334326,
8.79646305,
7.9704095
],
[
3.64146095,
6.02253064,
11.21939633
],
[
2.85159218,
0.18929811,
6.81900024
],
[
9.97709836,
4.53325525,
0.36424881
],
[
1.88582237,
3.72205632,
4.75855334
],
[
2.10220876,
3.59976866,
10.48158707
],
[
4.22427346,
1.9624311,
10.77943463
],
[
8.86800939,
0.67654743,
1.06719886
],
[
5.59422999,
3.81253253,
0.93834606
],
[
8.56290095,
9.46599103,
1.47954138
],
[
0.03994709,
9.66452646,
11.03660252
],
[
2.8495745,
5.24770105,
2.21080375
],
[
2.58301157,
8.4856333,
10.80433018
],
[
6.62330536,
4.25801275,
5.30075813
],
[
10.12730067,
7.41813138,
3.56637775
],
[
8.51440832,
10.66965977,
4.18651943
],
[
1.07339612,
0.79557887,
10.13475699
],
[
3.32545235,
10.84935506,
10.145672
],
[
10.05037687,
6.42168478,
8.88301346
],
[
9.91770228,
4.66169372,
5.99539115
],
[
8.35322325,
6.69695696,
1.36986725
],
[
6.15424052,
9.93627221,
1.05634265
],
[
6.18909498,
5.87721057,
2.67573239
],
[
5.35077731,
8.43950809,
3.84343683
],
[
2.3948829,
9.10464656,
5.44518408
],
[
9.61755539,
0.70945649,
9.86561421
],
[
6.68604105,
6.09914911,
10.91351057
],
[
4.4235265,
8.77490201,
6.85792167
],
[
0.0566558,
10.67047686,
8.2570101
],
[
4.76384118,
4.34364003,
9.62491631
],
[
1.95170122,
1.23881346,
3.99484801
],
[
1.61951788,
2.59404882,
7.85661209
],
[
0.4493351,
6.35552734,
0.40484486
],
[
3.24147308,
11.17820832,
1.37646875
],
[
5.93318501,
0.91832901,
2.70046525
],
[
4.47797814,
1.79653724,
4.88449898
],
[
6.71773705,
7.05020579,
8.21174877
],
[
6.71325916,
0.67397903,
10.12902673
],
[
3.65110433,
6.62201016,
4.9534095
],
[
0.32894944,
0.94868824,
6.33837304
],
[
1.72750164,
7.47644175,
3.03562714
],
[
8.71950096,
4.51923674,
2.89723067
],
[
10.64014595,
3.17342723,
9.53507252
],
[
2.78981746,
2.51917997,
1.73620851
],
[
7.80804955,
3.17588868,
11.20053954
],
[
11.27229661,
2.20262132,
1.29871178
],
[
4.09247441,
10.62036648,
4.07729587
],
[
7.92568757,
1.91651651,
5.26680528
],
[
5.30540461,
8.2787864,
10.56620556
],
[
6.67298578,
2.45283424,
8.11799004
],
[
4.05684717,
3.1943648,
7.0322173
]
] |
[
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_1779"
] | 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_3704814223248268514440489
|
3704814223248268514440489473419585156411290263522193193675911820441592537068335569323239909033115733770825720909039870571167842388921110795981683733628690
| 2025-04-16T19:00:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.907933
|
[
[
-0.69377437,
-0.06361672,
0.14060933
],
[
-0.88042953,
-1.29925069,
-0.62675898
],
[
-0.28380362,
0.19760614,
-0.36719521
],
[
1.03696932,
-0.19381676,
-0.24114687
],
[
0.3154716,
0.23102882,
-0.65722757
],
[
-0.31767693,
0.35515175,
1.10217925
],
[
0.46134341,
0.08225134,
0.80265917
],
[
0.16929189,
-0.22852125,
0.97651832
],
[
0.15980209,
0.56914468,
-0.46974024
],
[
0.08584364,
-0.18669859,
-0.58665826
],
[
1.36253676,
0.06174451,
-0.18069157
],
[
0.27133968,
0.5890303,
-1.32688607
],
[
1.01951952,
-0.52854054,
0.00743322
],
[
0.26181712,
0.15113845,
-0.51114472
],
[
-0.55264541,
-0.80242289,
0.14337014
],
[
-0.61166178,
0.96611946,
0.57076531
],
[
0.00643371,
0.81982998,
-0.01964465
],
[
0.13065025,
-0.88994297,
0.24816276
],
[
1.25795518,
-0.44024548,
-0.4912913
],
[
-0.06359123,
0.36118988,
0.15404416
],
[
-0.06358456,
0.34380749,
-0.22175518
],
[
-0.93705286,
-0.21050308,
-0.03276206
],
[
-0.06431296,
0.05073769,
-0.68634056
],
[
0.10342069,
-0.40088862,
-0.81071407
],
[
0.26251212,
-0.13965358,
-0.13986159
],
[
-1.20580059,
-1.25782903,
0.04491071
],
[
0.90909318,
0.70934967,
0.31029274
],
[
-1.27148233,
0.67429334,
0.51650603
],
[
-0.86131622,
-0.4949077,
1.27833352
],
[
0.35177588,
0.73174144,
-0.64107903
],
[
-0.08815654,
-0.39630485,
0.89749678
],
[
-1.15869569,
-1.11704931,
-1.66287896
],
[
-0.35624627,
0.04809818,
1.01427669
],
[
-1.4066372,
-0.88330847,
0.03272838
],
[
-0.37706317,
-0.12392256,
-0.37300345
],
[
0.49199919,
1.30006059,
0.5463885
],
[
0.36449177,
0.42675591,
-0.31107063
],
[
-0.18511245,
-0.09792896,
-0.56470136
],
[
1.01745175,
-0.22849122,
0.48986353
],
[
0.18937794,
-0.30982806,
0.26542342
],
[
0.35005599,
-0.52018667,
-0.48442753
],
[
-0.38270313,
0.6615166,
-0.02148088
],
[
-0.47976528,
0.00395565,
0.12888478
],
[
-0.16028608,
0.46417547,
-0.05931543
],
[
-0.81807968,
-0.18372756,
0.56503328
],
[
-0.46830604,
0.98302562,
0.47247365
],
[
0.62115424,
-0.60060349,
0.07442624
],
[
0.08897727,
0.45975614,
0.1572539
],
[
-0.72237917,
-0.55682734,
0.10907007
],
[
-0.12887213,
-0.62894431,
-0.44066939
],
[
0.14300753,
1.00727234,
-0.70352046
],
[
0.24680771,
-0.45025604,
-0.29794925
],
[
0.10281453,
-0.3871558,
0.31945728
],
[
-0.02757214,
-0.36400951,
-0.29161362
],
[
0.31433947,
0.11767248,
0.2727714
],
[
-1.54635376,
0.07285915,
0.80296535
],
[
0.76062327,
-0.59945768,
-0.81494041
],
[
0.56816547,
0.35893544,
0.09589675
],
[
0.27997109,
-0.61502306,
0.62295476
],
[
0.50570284,
-0.43852347,
-1.06879739
],
[
0.29807332,
-0.1439346,
0.26399838
],
[
-0.42960148,
-0.63493656,
-0.27892036
],
[
0.38030538,
0.51742207,
0.66606511
],
[
-0.03557253,
-0.62828091,
-0.16160291
],
[
0.5456196,
0.53908057,
0.75795635
],
[
0.42939814,
-0.69791126,
-0.47040082
],
[
-0.33903049,
0.28244859,
-0.19858871
],
[
0.63641702,
0.33752827,
0.72236986
],
[
-0.50271203,
0.49954069,
-0.11615037
],
[
-0.39904062,
1.33754796,
0.56241691
],
[
0.54702088,
1.37144936,
0.61068123
],
[
0.11643859,
0.1217455,
-0.15202609
],
[
0.18437823,
0.19555962,
-0.31394169
],
[
0.93237655,
-0.32180063,
-0.39056155
],
[
-0.64926918,
0.3361784,
-0.16908924
],
[
0.01291073,
0.1957727,
-0.19451335
],
[
-0.64118728,
-0.72815405,
-0.85224166
],
[
-0.57764866,
0.04028655,
0.20197288
],
[
0.43946021,
-0.41392623,
0.65659718
],
[
-0.13906532,
-0.58746266,
-0.4135863
],
[
-0.2971323,
0.33218106,
0.10951203
],
[
0.2037847,
-0.12231016,
-0.02922299
],
[
-0.08081198,
-0.85988561,
-0.68210018
],
[
0.17685991,
-0.49529895,
-0.07686267
],
[
0.04282437,
-0.21236495,
-0.17685883
],
[
0.1393284,
0.28864232,
0.30249011
],
[
0.06974494,
0.01295473,
1.23919551
],
[
-0.20129874,
-0.04982818,
0.2481902
],
[
-0.03657335,
0.21965095,
0.01950097
],
[
1.05885969,
0.05432962,
0.7457547
],
[
-0.04690786,
0.37136615,
0.59644126
],
[
0.13718199,
0.67444401,
-0.07647071
],
[
-0.82106201,
0.37157083,
0.26682788
],
[
0.30495431,
0.13939445,
0.07257593
],
[
-0.22686466,
0.27494234,
-1.17297591
],
[
0.69126584,
0.19769114,
-0.20048156
]
] |
[
[
0.026008090680535292,
-0.009682789043728381,
0.00515011228654673
],
[
-0.009682789043728381,
0.029186461044882078,
0.006617729776075385
],
[
0.00515011228654673,
0.006617729776075385,
0.034534983647665524
]
] | true
| null | null | null | null | null | 2.314204
| 0.887213
| null |
CO_2816805942445771409400372
|
2816805942445771409400372275605297331333792055465122530195419772752133667253371305608032784166705228704421387589633196389764329049223446739521969017426251
|
8371064593579328207691396871533168108644018648450511316902863429745597074889124761291650568119877488336079419450445615668093471399900802433498775090879459
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0454179,
1.52607287,
8.62857338
],
[
1.01668118,
10.33584927,
6.48874949
],
[
2.01985334,
5.65030503,
4.13084568
],
[
2.1178262,
7.03298068,
1.01896035
],
[
10.90359665,
5.2504581,
10.20577855
],
[
9.25542657,
8.55287033,
4.78363731
],
[
7.55243834,
0.33074676,
7.90426713
],
[
5.85716157,
2.53149939,
6.11719425
],
[
9.68429087,
2.41896375,
0.17753146
],
[
9.71632245,
0.70131508,
5.39001335
],
[
1.27778474,
9.94553978,
9.74202422
],
[
5.99829107,
6.41986593,
4.64991631
],
[
4.35314575,
10.53352094,
5.96166976
],
[
6.28964475,
2.68278549,
10.0335134
],
[
5.24073836,
6.45847421,
9.5734414
],
[
10.98374416,
5.9956736,
7.01863917
],
[
7.21773439,
4.94440307,
1.34434166
],
[
3.91614615,
1.0688737,
2.93736742
],
[
8.29645121,
7.93439512,
8.21850707
],
[
10.13562869,
5.95548134,
2.14054127
],
[
2.43431699,
2.12869272,
5.98183648
],
[
4.19346354,
9.56394849,
0.19781521
],
[
0.50344367,
2.78292875,
3.31551283
],
[
9.17152716,
10.63724355,
10.98348471
],
[
2.88949542,
7.58742252,
6.85643738
],
[
3.05358516,
1.27558703,
11.06981533
],
[
2.83377725,
4.14049573,
8.61224625
],
[
3.81185287,
4.21881692,
0.69147559
],
[
7.27861453,
8.16911668,
0.31633251
],
[
7.35525849,
10.96118136,
2.36033661
],
[
3.56360824,
8.49284909,
3.63020221
],
[
8.64780053,
3.88091544,
4.83792206
],
[
0.99145378,
5.24068149,
8.43439314
],
[
7.76748693,
7.3269166,
5.0967256
],
[
5.9011797,
0.35550704,
6.65663316
],
[
10.64301403,
10.04636338,
5.3373161
],
[
3.71218069,
8.23846351,
1.6660727
],
[
0.17039679,
4.82358111,
3.33133726
],
[
10.0326391,
2.33816615,
4.1341496
],
[
3.6482426,
6.13967639,
8.1371627
],
[
9.81759844,
7.72133849,
6.7408993
],
[
8.00258248,
9.71568007,
7.48708654
],
[
1.26729946,
6.44451643,
5.94328847
],
[
8.41236237,
8.71051775,
10.09697611
],
[
9.42091732,
1.01604151,
7.30072698
],
[
1.57852144,
8.70787661,
7.87780107
],
[
3.35307006,
6.01877274,
11.04838956
],
[
2.7437472,
0.08294308,
6.64331402
],
[
9.82096864,
4.66183092,
0.45640462
],
[
1.88137133,
3.83173431,
5.0552207
],
[
2.71076688,
3.2638835,
10.4826056
],
[
4.89871292,
1.55715572,
10.67834976
],
[
8.62356991,
0.81485225,
1.10514866
],
[
5.62739385,
3.80651824,
1.14458977
],
[
8.50118538,
9.56771318,
1.23741052
],
[
11.03734823,
9.93087322,
10.82627756
],
[
2.74857778,
5.16882845,
2.24502308
],
[
2.06026755,
8.5158176,
11.00576915
],
[
6.60902695,
4.36759715,
5.28472659
],
[
10.15173636,
7.33919976,
3.66130761
],
[
8.38316963,
10.57027706,
4.07698159
],
[
1.33910253,
0.90439989,
10.01756219
],
[
3.25470599,
10.5911206,
10.01720304
],
[
9.90047286,
6.42110969,
8.94840933
],
[
9.87614752,
4.63355667,
6.08970831
],
[
8.35261179,
6.89665638,
1.54111455
],
[
6.06413944,
9.68915011,
1.23813754
],
[
6.03115334,
5.75140508,
2.81937093
],
[
5.46224355,
8.26638938,
4.14120904
],
[
2.35526822,
8.91723153,
5.31422511
],
[
9.94217875,
0.93711827,
10.07683285
],
[
6.60906071,
6.18309667,
11.14516817
],
[
4.39372514,
8.90199555,
7.05150314
],
[
0.08868977,
10.80779487,
8.21778606
],
[
5.14007371,
4.31453837,
9.70092661
],
[
1.96162546,
1.46663986,
3.9184158
],
[
1.64608998,
2.69986762,
7.92506104
],
[
0.29337714,
6.32545497,
0.53404321
],
[
3.41047848,
11.23953008,
1.24845264
],
[
5.93233518,
0.96914692,
2.81173278
],
[
4.37225145,
1.72447291,
4.97166118
],
[
6.63830342,
6.89669162,
8.24210924
],
[
7.4650807,
0.39410614,
9.86038936
],
[
3.74260076,
6.58583842,
4.9526477
],
[
0.38926888,
1.10630144,
6.16101809
],
[
1.7366447,
7.37508985,
3.03078432
],
[
8.69521708,
4.52047597,
2.81598589
],
[
10.76457694,
3.28476828,
9.7510081
],
[
3.21377618,
2.41363285,
1.5562855
],
[
7.78597109,
3.2678076,
11.14547724
],
[
11.23465814,
2.3093713,
1.48534687
],
[
3.91188193,
10.48317457,
3.94784759
],
[
7.91853443,
2.03908163,
5.40490537
],
[
5.33736391,
8.29324948,
10.44252289
],
[
6.70243513,
2.3342613,
8.09636182
],
[
3.96058869,
3.15493128,
7.10654516
]
] |
[
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_4016"
] | 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_3708082303659639632228652
|
3708082303659639632228652014186326083759522781569517105417600549913200781558129927718661508955741979884262794562173422744345148115122669886203571673755285
| 2025-04-16T18:47:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.408491
|
[
[
0.92108619,
-0.98299692,
0.15023334
],
[
0.0964608,
1.39906318,
0.06101716
],
[
1.00910542,
1.88603435,
-0.14346385
],
[
0.62414188,
1.29615399,
0.43476287
],
[
0.01609156,
-0.8390856,
-1.4238938
],
[
-0.87272802,
0.22245566,
0.13984514
],
[
-1.02371773,
-0.08734174,
-0.54634462
],
[
0.64402204,
-0.43359269,
-0.73512864
],
[
-1.22393256,
0.88315387,
-0.61090665
],
[
-1.21454797,
0.39153627,
1.65901807
],
[
-0.86719019,
0.87859277,
-0.99068232
],
[
0.02688824,
0.13146712,
0.2708069
],
[
1.09280077,
-0.09032191,
1.80269742
],
[
0.31604852,
-0.73974045,
0.48253
],
[
0.60785272,
1.12552852,
-0.85380956
],
[
-0.56453796,
0.91015857,
0.27377899
],
[
0.18075,
0.08624334,
-0.463259
],
[
-0.28023265,
0.8532734,
-0.29397039
],
[
1.04130163,
-0.48967541,
-1.30612512
],
[
-1.28295333,
-0.22699872,
1.10110908
],
[
0.40399253,
-0.18289467,
0.18894793
],
[
-0.16823343,
0.59888587,
-1.35623511
],
[
1.17965017,
-0.00043241,
0.79706265
],
[
-1.64035252,
0.14712244,
-1.4086855
],
[
0.92128105,
-1.68387884,
-0.91208908
],
[
-0.76466111,
1.14464853,
-0.56449796
],
[
-1.21750408,
0.46018248,
0.73679109
],
[
-0.12484236,
-1.0854396,
-0.22528256
],
[
-1.63145276,
-1.2303486,
-0.9142363
],
[
-0.34647046,
1.02956861,
-0.53881878
],
[
-1.33158395,
-0.81423687,
-0.01263394
],
[
0.39263088,
0.59871979,
1.16934301
],
[
-0.33025171,
-0.71229369,
-0.04438639
],
[
0.1654109,
0.40987829,
-0.15380307
],
[
-0.07716117,
0.45669617,
0.0423459
],
[
0.1015081,
-0.76281607,
0.3748911
],
[
-0.29792008,
-0.93887774,
0.91300596
],
[
0.43147205,
0.63551826,
-0.03913197
],
[
-0.8751499,
0.20161854,
-0.17115838
],
[
0.27219458,
-0.0733596,
-0.09229369
],
[
-0.19312728,
0.16283466,
1.15125185
],
[
0.48095623,
-1.93312102,
-0.20070305
],
[
-0.40332445,
0.43679289,
0.44302436
],
[
-0.03457034,
0.60965542,
1.09482021
],
[
1.35528324,
0.22199496,
-0.69248515
],
[
-0.39727205,
0.95437764,
0.06191471
],
[
-0.44669555,
0.16968967,
0.30748869
],
[
-0.71742341,
-0.211404,
0.1803025
],
[
0.72025613,
-0.12425929,
0.39065553
],
[
-0.32114915,
-1.92520373,
0.16942611
],
[
0.30486042,
0.92183381,
-0.33139893
],
[
-0.17410371,
0.09529791,
-0.10295119
],
[
0.39213244,
0.3174005,
-0.45538878
],
[
0.09161064,
0.05935849,
-0.31897089
],
[
0.94993465,
0.04197819,
1.51233958
],
[
0.42276979,
-0.44650257,
0.56390989
],
[
-0.74923089,
0.15588832,
-0.22611132
],
[
-0.01581976,
-1.83830557,
1.45872855
],
[
-0.3659914,
-0.88432055,
0.3481678
],
[
0.36171822,
-0.49295266,
-1.00776436
],
[
0.18980634,
-0.29177964,
-0.16253237
],
[
0.06425241,
-0.18750274,
0.15353993
],
[
0.93013827,
0.7728962,
0.50327855
],
[
-0.09217456,
0.4694917,
-0.71751666
],
[
-0.43308182,
-0.63061765,
-1.32859944
],
[
0.11389108,
0.46980653,
0.42149684
],
[
-0.34007707,
-0.72483303,
-0.12515889
],
[
0.71105272,
-0.09254382,
-0.12764461
],
[
-0.01721301,
0.04179581,
-0.12931103
],
[
0.50552444,
0.17450732,
0.47913284
],
[
0.05499908,
0.71605732,
0.478374
],
[
1.09736136,
-0.20028012,
1.24348004
],
[
0.0649812,
0.6028165,
-0.52127129
],
[
-0.05624598,
-0.02145639,
0.01297249
],
[
0.62681927,
-0.51532527,
0.18110647
],
[
-0.01217521,
0.17176342,
-0.13267043
],
[
0.8937438,
0.49293019,
-0.46204214
],
[
0.03772771,
0.11144282,
0.90192661
],
[
-0.01977234,
-0.09315134,
0.03832621
],
[
0.24089566,
-0.30118186,
-0.31561947
],
[
-0.11232656,
-0.31506495,
-0.17562619
],
[
-0.58568319,
-0.07716692,
0.63957375
],
[
0.78657399,
-0.10090572,
0.57874979
],
[
0.41482387,
0.43433584,
-0.45955334
],
[
-0.07101952,
0.06422409,
-0.19438499
],
[
0.25239256,
-0.3937083,
-1.40372427
],
[
-1.05497933,
0.10119573,
-0.04176363
],
[
0.57703953,
0.02585976,
0.09237935
],
[
-0.07952866,
-0.63407666,
0.38088084
],
[
-0.15093724,
-0.24451732,
-0.48277453
],
[
-0.52021049,
-0.32121641,
-1.14693332
],
[
0.06259635,
-1.11722085,
-0.78799601
],
[
0.15268418,
0.47269247,
-0.85279054
],
[
0.52409635,
0.26991835,
0.59769009
],
[
-0.30464418,
0.90850418,
1.64614793
],
[
0.06831815,
-0.66377874,
0.11355553
]
] |
[
[
0.026055924220861035,
-0.0034473547661943264,
0.0065641477496711205
],
[
-0.0034473547661943264,
0.01778511481198116,
0.0036094545226308676
],
[
0.0065641477496711205,
0.0036094545226308676,
0.024750719961323255
]
] | true
| null | null | null | null | null | 2.346808
| 1.070124
| null |
CO_7926411819627214111436219
|
7926411819627214111436219478082103876054039021724110660969886918565857308900353751456028291186957378395999448677393641964318420966717040159844441557613027
|
6443546217642152789639755912922641933430700779477216024772879804556548996346411940916699055761300499815212894119442722583280714306662997740378285500000775
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27150547,
1.60805577,
8.74983526
],
[
1.09820965,
10.29810522,
6.43336815
],
[
1.89502197,
5.65267903,
4.15922586
],
[
2.23686704,
7.00691807,
1.01799088
],
[
10.78684404,
5.32250679,
10.27336385
],
[
9.28423002,
8.51433536,
4.90124915
],
[
7.56494118,
0.29148363,
7.84701698
],
[
5.76203899,
2.66224535,
6.14040782
],
[
9.71297989,
2.41014992,
0.30388541
],
[
9.90179298,
0.59123274,
5.28461533
],
[
1.42463691,
9.98398729,
9.77122761
],
[
5.92376233,
6.5210966,
4.56113501
],
[
4.49184993,
10.30015779,
5.91180875
],
[
6.27179266,
2.95334945,
9.87568143
],
[
5.09940957,
6.41932721,
9.56673
],
[
10.92918637,
5.84457647,
7.16564995
],
[
7.28973301,
4.99276711,
1.29767524
],
[
4.013577,
1.02944109,
2.99630793
],
[
8.14940111,
7.9061936,
8.12361959
],
[
10.24764725,
6.07725203,
2.03890387
],
[
2.37195506,
2.10322287,
5.841296
],
[
4.25040178,
9.53171829,
0.28115901
],
[
0.49470349,
2.84064511,
3.30317279
],
[
9.23401689,
10.57257572,
10.91397463
],
[
2.72221811,
7.62961694,
7.03692812
],
[
3.20469985,
1.15803897,
11.03534041
],
[
2.89198973,
4.10642675,
8.56410449
],
[
3.75509216,
4.23874118,
0.75969762
],
[
7.26741821,
8.16386657,
0.30380894
],
[
7.49647964,
10.87512991,
2.40262087
],
[
3.44198608,
8.60474767,
3.72465079
],
[
8.55540929,
3.82929868,
4.82581134
],
[
0.92066799,
5.37538724,
8.77179352
],
[
7.60262338,
7.43250745,
5.07157751
],
[
5.85538736,
0.26431458,
6.5206884
],
[
10.74581905,
10.08212522,
5.30692118
],
[
3.75808905,
8.31431191,
1.75023065
],
[
0.17947029,
4.855167,
3.10106164
],
[
10.19478821,
2.34146203,
4.30448192
],
[
3.44324819,
6.11879183,
8.22446313
],
[
9.8851331,
7.52291024,
6.55521917
],
[
7.89276854,
9.75322314,
7.31784854
],
[
1.22394614,
6.26196394,
6.01842039
],
[
8.28033515,
8.56457716,
9.94680914
],
[
9.36147728,
0.93264775,
7.27658484
],
[
1.46813321,
8.67938199,
8.06775606
],
[
3.48953201,
6.03515878,
11.05743961
],
[
2.911851,
0.12777524,
6.47364595
],
[
9.61875666,
4.68793262,
0.51847414
],
[
1.79888246,
3.86746058,
4.90643367
],
[
2.75612383,
3.18388587,
10.41281964
],
[
5.08081313,
1.60589035,
10.46630022
],
[
8.73041392,
0.69099907,
1.27316149
],
[
5.59699304,
3.94494859,
1.19606616
],
[
8.49930524,
9.48737907,
1.07071827
],
[
10.92848303,
9.7726259,
10.50249054
],
[
2.89658976,
5.27685164,
2.22739101
],
[
2.26872393,
8.69660427,
11.05363911
],
[
6.63456478,
4.61048925,
5.25129648
],
[
10.05097281,
7.47942844,
3.51426964
],
[
8.53206237,
10.58598413,
4.14776772
],
[
1.3268145,
0.8744466,
10.14194253
],
[
3.36377501,
10.63707961,
10.04358266
],
[
9.68975624,
6.23129269,
8.9536634
],
[
9.74370654,
4.55433682,
6.35183402
],
[
8.42149603,
6.77326941,
1.20842896
],
[
6.11792138,
9.74453813,
1.25508168
],
[
6.09841167,
6.14521733,
2.69962766
],
[
5.19532,
8.61528755,
4.65059348
],
[
2.20336783,
8.89934364,
5.39647698
],
[
9.97643309,
0.97572429,
10.23096856
],
[
6.51048818,
6.01091355,
10.91750356
],
[
4.24328535,
8.81902075,
7.28149405
],
[
0.40692485,
10.98689684,
8.16147694
],
[
4.8878574,
4.33840362,
9.42825502
],
[
1.98648328,
1.54655443,
3.80141564
],
[
1.39412359,
2.69076716,
7.8022265
],
[
0.32524524,
6.43122585,
0.46154496
],
[
3.59859968,
11.21786956,
1.28785625
],
[
5.99356925,
0.7460207,
2.912018
],
[
4.33944447,
2.0790558,
4.84448606
],
[
6.55922372,
6.84065407,
8.10029453
],
[
7.56713129,
11.25498087,
9.72246477
],
[
3.69638333,
6.49804629,
4.86978246
],
[
0.49977415,
0.95411294,
5.88690447
],
[
1.69514229,
7.4823875,
3.13636872
],
[
8.8020407,
4.61671291,
2.9664267
],
[
10.54472122,
3.31955317,
9.85125129
],
[
3.33659225,
2.39969241,
1.49123631
],
[
7.74845804,
3.18135768,
11.28898278
],
[
11.27131683,
2.41905631,
1.54440612
],
[
3.66608336,
10.66176443,
4.05063461
],
[
7.67552235,
2.14671316,
5.45078824
],
[
5.30026088,
8.25375885,
10.43457
],
[
6.67003613,
2.28555137,
7.9517657
],
[
3.89367025,
3.34255533,
6.99653306
]
] |
[
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_5931"
] | 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_3694996507701690083828933
|
3694996507701690083828933829664359095741272812717534215435087029700709284349023399375722719029068142262185853520101998444642140470716440818294302611487712
| 2025-04-16T17:09:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.747406
|
[
[
0.31376109,
-0.35929796,
-0.21053594
],
[
-0.65403723,
0.21377126,
0.33035878
],
[
-0.45086838,
0.21254772,
0.00475484
],
[
-1.77518204,
-0.82645382,
0.30312947
],
[
-0.82931843,
-0.09447169,
-0.28470114
],
[
0.19163365,
-0.20315411,
-1.17250071
],
[
0.17602914,
-0.2823347,
0.39824909
],
[
-0.08736359,
0.69556335,
-0.28554898
],
[
-0.23685674,
0.54675359,
0.69386737
],
[
0.05905059,
1.03937142,
0.02271379
],
[
-0.06244531,
0.69724902,
-0.3987091
],
[
-1.56829694,
-0.0361001,
-1.41468874
],
[
-0.52702413,
-0.34333213,
0.12315031
],
[
0.3000878,
0.03397003,
0.14855818
],
[
0.23571011,
0.05073086,
-0.16604538
],
[
-1.08395243,
-1.01297011,
-0.30410716
],
[
0.88291135,
0.14531932,
0.10667548
],
[
0.62584867,
-0.47365357,
-0.5129327
],
[
1.70222251,
0.23298483,
-0.97806225
],
[
-1.21418784,
0.23717755,
-0.17508615
],
[
-0.15396409,
-0.15458353,
-0.15707211
],
[
0.72741859,
0.00796869,
-0.14272185
],
[
0.22548745,
-0.95283981,
0.50191951
],
[
1.502382,
0.74934457,
-0.19136339
],
[
-0.27612521,
0.39606867,
0.24167029
],
[
-0.18016472,
-0.36119053,
0.87680277
],
[
0.13074037,
0.41325388,
-0.30220864
],
[
-0.8071143,
-0.87064672,
-0.0721793
],
[
0.26925827,
-0.34939897,
0.60018405
],
[
-0.93668947,
-0.87744126,
0.18640601
],
[
0.54706657,
-0.73707621,
-0.59939549
],
[
0.33671777,
0.81862781,
-0.78705451
],
[
0.21767988,
0.23423399,
0.34444937
],
[
0.5150009,
0.10573586,
0.19835489
],
[
1.50658069,
-0.65527125,
0.71728298
],
[
0.37007406,
-0.13560616,
-0.0417863
],
[
-0.11918725,
0.33210171,
0.267189
],
[
0.19302411,
0.7215687,
0.03364568
],
[
0.1256612,
-0.04161081,
0.47833969
],
[
-0.14149725,
-0.56663992,
0.30738789
],
[
0.47883564,
-0.15180752,
1.73814014
],
[
-0.20504685,
0.38411066,
0.15644373
],
[
0.38556325,
-0.03298684,
-0.64137846
],
[
0.06131969,
0.26730027,
-0.73614422
],
[
-0.29955069,
-0.50026924,
-0.37469761
],
[
-0.3230714,
0.25411755,
0.4397186
],
[
0.45104812,
-0.38158508,
-0.66401809
],
[
0.06880445,
0.57619415,
0.16299489
],
[
0.51922779,
0.54257054,
0.18588642
],
[
-0.10030302,
0.35013111,
-0.37300653
],
[
-0.09619976,
0.08299498,
-1.12304858
],
[
-0.47263582,
-0.08466048,
0.17758153
],
[
0.46722253,
1.04991256,
-0.51573539
],
[
-0.00922252,
0.31092,
-0.24099566
],
[
-0.1920984,
-0.57836282,
1.41782842
],
[
-0.67835263,
0.57983569,
-0.57130884
],
[
0.37030469,
-0.30182807,
-0.26546086
],
[
-0.44338178,
0.15099519,
-0.51533224
],
[
0.75102964,
0.67357992,
0.6211445
],
[
-0.07019725,
0.08738067,
-0.20315246
],
[
0.14578699,
0.09400863,
-0.17396374
],
[
0.18776841,
0.53899293,
0.61875452
],
[
0.13935007,
-0.09163119,
-0.40817178
],
[
0.43791245,
0.21133688,
-0.67395522
],
[
0.28830179,
-0.42182067,
0.16277027
],
[
-0.35935075,
0.0725931,
-0.04568536
],
[
0.15214369,
0.47869834,
-0.3878362
],
[
-0.12770785,
0.58474485,
-0.20476499
],
[
0.0577954,
-0.66844612,
0.46629969
],
[
0.44930178,
-0.81699922,
-0.38609136
],
[
0.25681266,
-0.74093259,
-0.77081556
],
[
-0.41121493,
-0.49618468,
0.4821993
],
[
-0.12106238,
-0.1152071,
-0.44788896
],
[
-0.39285621,
0.08260478,
0.1507428
],
[
-0.03613033,
-0.10963056,
0.33486534
],
[
-0.70954599,
0.33722433,
0.24692044
],
[
-0.51239311,
-0.64543293,
1.03618061
],
[
0.80105642,
0.00339431,
0.42046404
],
[
-0.05125631,
0.37804241,
-0.12251645
],
[
0.54666301,
-0.30859015,
-0.06806251
],
[
-0.33765722,
0.03112597,
-0.25606525
],
[
-0.80156007,
-0.48773618,
-0.23400391
],
[
0.34309796,
0.30765044,
-0.80523764
],
[
-0.73378746,
-0.14905622,
0.42869976
],
[
-0.35299505,
-0.13199585,
0.32184156
],
[
-0.14182805,
0.05772849,
0.55887484
],
[
-0.4031005,
-0.11061464,
0.60419628
],
[
0.79716457,
-0.04082998,
-0.29846083
],
[
0.70187403,
0.03527769,
0.56244052
],
[
-0.43701824,
-0.16306232,
0.0167018
],
[
-0.02958951,
-0.15562078,
-0.28145241
],
[
-0.20149736,
-0.19702724,
-0.72811985
],
[
-0.10069285,
-0.54345515,
0.65029054
],
[
-0.1501247,
1.35811291,
0.7255312
],
[
0.35879297,
0.00120883,
0.50737518
],
[
-0.00073511,
-0.00905563,
0.71193182
]
] |
[
[
0.043759953977478484,
-0.006889604421070829,
0.0013133820158662
],
[
-0.006889604421070829,
0.029663424995097772,
0.007015718993819437
],
[
0.0013133820158662,
0.007015718993819437,
0.03374917130110204
]
] | true
| null | null | null | null | null | 2.112393
| 0.821542
| null |
CO_9062779716375867983360347
|
9062779716375867983360347024669267312874295457333454008094382486269066277568586144266684447521296455089526624807032222899169641538188938732845979683831418
|
5834822164214806019616541981053866101239065306618332549733266807845857642253147682442357248003136724629409348679108205377166642946280849986008138317102686
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18228265,
1.46708216,
8.39602561
],
[
1.04648017,
10.33541751,
6.4312783
],
[
2.05676695,
5.63514689,
4.13625792
],
[
2.42326422,
7.12059878,
1.07971212
],
[
11.25982368,
5.07263558,
10.26321666
],
[
9.23530608,
8.55727334,
4.82880154
],
[
7.4874458,
0.55985555,
8.21434652
],
[
5.81425134,
2.64086864,
6.20953383
],
[
9.64163137,
2.32556939,
11.31094171
],
[
9.65172146,
0.67962386,
5.31422681
],
[
1.35451933,
9.8474986,
9.76811776
],
[
6.07983766,
6.44647134,
4.52411049
],
[
4.52378385,
10.73136912,
6.03261134
],
[
6.04188786,
2.69430164,
10.10935863
],
[
5.20318214,
6.41490506,
9.61679121
],
[
10.91663141,
6.13866024,
7.12012498
],
[
7.29287775,
4.83444593,
1.22453233
],
[
3.86132404,
1.04521896,
2.99985669
],
[
8.27278253,
7.97347312,
8.38234224
],
[
10.29483301,
5.92968848,
2.06228546
],
[
2.46917666,
2.1443071,
5.91484496
],
[
4.19148959,
9.62564922,
0.2205654
],
[
0.66272572,
2.73488205,
3.00076702
],
[
9.31018841,
10.2828647,
11.09182275
],
[
2.97356046,
7.60613508,
6.80641741
],
[
2.62511909,
1.2360691,
11.10463342
],
[
2.82288933,
4.18788997,
8.61001965
],
[
3.67271296,
4.25320732,
0.68453296
],
[
7.14061527,
8.04864911,
0.4749426
],
[
7.39563724,
11.03671004,
2.31738492
],
[
3.53777857,
8.60320085,
3.78713485
],
[
8.666952,
3.77810928,
4.74364037
],
[
0.97003153,
5.19057632,
8.40426594
],
[
7.60500621,
7.45266702,
5.06082973
],
[
5.88286209,
0.59731773,
6.80345882
],
[
10.54539556,
10.14038347,
5.4527742
],
[
3.75457633,
8.44670145,
1.77405952
],
[
0.32687919,
4.72398847,
3.06910347
],
[
10.29125741,
2.24559125,
4.11924456
],
[
3.61207776,
6.29272072,
8.18110663
],
[
9.66396044,
7.74297794,
6.62499142
],
[
7.89582298,
9.88804967,
7.91965016
],
[
1.2705754,
6.47455889,
6.01450796
],
[
8.35116501,
8.60933206,
10.30431052
],
[
9.35656524,
1.19070898,
7.33269161
],
[
1.75590256,
8.7609789,
7.93432227
],
[
3.7955279,
6.16566456,
0.00688508
],
[
2.81028475,
0.10452701,
6.66366008
],
[
9.93266805,
4.45235715,
0.37348341
],
[
1.96827228,
3.73665377,
4.80824589
],
[
2.06982029,
4.07708016,
10.61758825
],
[
4.08625347,
2.15766487,
10.27208951
],
[
8.70404337,
0.54160681,
1.12539366
],
[
5.55216166,
3.65669954,
0.7953158
],
[
8.47721069,
9.42925859,
1.29509153
],
[
11.17858004,
9.62767007,
11.07638228
],
[
2.9313717,
5.24922737,
2.28146809
],
[
2.45618925,
8.52070064,
10.97088909
],
[
6.58908513,
4.24777627,
5.16268614
],
[
10.14867863,
7.35478208,
3.5827638
],
[
8.37212865,
10.57726581,
4.13172927
],
[
1.01839772,
0.76137212,
9.97758689
],
[
3.16020598,
10.78222657,
10.18048125
],
[
10.00483355,
6.31535615,
9.05036543
],
[
9.77223628,
4.89256007,
6.02805822
],
[
8.47305999,
6.65144014,
1.36083703
],
[
6.04062053,
9.69135099,
1.27138886
],
[
6.26204483,
5.5400327,
2.7939941
],
[
5.45372814,
8.23237954,
3.78859376
],
[
2.21675165,
9.1141167,
5.34927365
],
[
9.41834461,
0.75561717,
9.97196516
],
[
6.72766231,
6.09696024,
11.00880785
],
[
4.52001202,
8.93244236,
6.82799545
],
[
0.17967071,
10.68327585,
8.21332131
],
[
4.82816505,
4.3942668,
9.47399797
],
[
2.01685668,
1.33583294,
3.86268211
],
[
1.6564581,
2.7344419,
7.72376936
],
[
0.36480214,
6.39238588,
0.50892117
],
[
3.39645658,
11.26253507,
1.30938127
],
[
5.84612114,
0.96785739,
2.59671761
],
[
4.41218664,
1.70045313,
4.99337834
],
[
6.71207454,
6.94444092,
8.33427152
],
[
6.55787142,
0.71415339,
9.97173767
],
[
3.83297422,
6.62906745,
4.92907374
],
[
0.42532461,
1.05441482,
6.1831643
],
[
1.86566529,
7.41402272,
3.0521897
],
[
8.83775983,
4.44591857,
2.80689404
],
[
10.58472179,
3.08342142,
9.62713521
],
[
2.69564623,
2.4898736,
1.50580793
],
[
7.7916856,
3.16848505,
11.15634568
],
[
11.15092948,
2.14957308,
1.35458131
],
[
4.07519855,
10.59021787,
4.08728185
],
[
7.91879637,
1.99812916,
5.192842
],
[
5.38198184,
8.22252306,
10.49913904
],
[
6.65765893,
2.6175556,
8.08633936
],
[
3.98905113,
3.3639462,
6.87266447
]
] |
[
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_2113"
] | 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_3695545195066695899517237
|
3695545195066695899517237942682366291321428836700112847304437096579157983464220758601009819896367797127949612357917935236920343222503423963015558414449586
| 2025-04-16T15:40:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.695602
|
[
[
-1.48435345,
-1.41248797,
1.23382961
],
[
-0.33224113,
-0.49987753,
1.26195325
],
[
-0.43113644,
0.84258835,
0.08539496
],
[
0.02214351,
0.29887905,
-1.01499373
],
[
0.58289282,
0.27170632,
0.62307085
],
[
0.67456208,
-0.4635723,
-0.95251106
],
[
-0.43298542,
0.06475297,
0.20495815
],
[
-0.06270643,
-0.43649837,
-0.0151123
],
[
-0.24861666,
-0.60229604,
-0.88239713
],
[
0.60300217,
-0.58186752,
-0.54580582
],
[
-0.0842307,
0.44408508,
-1.39499128
],
[
-0.05772329,
0.46783244,
-0.95291201
],
[
0.53044581,
1.19215527,
-0.77848624
],
[
-2.14247161,
1.09744787,
-0.43922989
],
[
-1.40887923,
0.46628454,
0.61614279
],
[
0.91776239,
-0.69043993,
-0.0893967
],
[
-1.22848281,
0.0855851,
0.24699075
],
[
0.23493303,
-0.0180831,
-0.10347572
],
[
-1.02339208,
1.01516528,
0.93671118
],
[
0.00059034,
1.16767503,
0.28753135
],
[
0.4959042,
-0.49085473,
0.45070905
],
[
-0.6882144,
0.14719869,
-0.42933833
],
[
0.44428597,
0.18192097,
0.07363489
],
[
-0.64516024,
-0.20771873,
-0.26350307
],
[
0.25971305,
-1.26588342,
0.67199764
],
[
0.33778176,
-1.42889884,
0.51641388
],
[
1.09224571,
0.6827692,
-0.57944758
],
[
0.97104578,
0.74239979,
0.53146755
],
[
-0.26793444,
0.82418226,
0.08638617
],
[
0.42200473,
0.09757897,
-0.02631927
],
[
-1.66399444,
0.89149148,
-0.26633935
],
[
-0.41298994,
-0.36843971,
-0.00734343
],
[
-0.76586192,
0.20516831,
-1.09825469
],
[
0.6289029,
-0.96884737,
0.08343305
],
[
-0.97154485,
-0.59849822,
0.12968582
],
[
-0.60559107,
0.18689056,
-0.27182956
],
[
-0.6122759,
-0.95392912,
0.2602071
],
[
-0.22349407,
-0.25991177,
0.03057012
],
[
-0.70030928,
-0.52299017,
0.7918879
],
[
0.9000173,
0.05880436,
-0.37492481
],
[
0.61213793,
-0.21376697,
-0.82850851
],
[
0.33455606,
-0.59570839,
0.41550718
],
[
-0.56145015,
-0.37573889,
-0.12364553
],
[
-0.41285874,
-0.49558395,
0.37460664
],
[
1.1883439,
0.14910039,
-0.50737014
],
[
-0.29524302,
0.26252074,
-0.21504008
],
[
-0.65416434,
-0.10250705,
1.19967811
],
[
0.57376833,
-0.01390575,
0.28413284
],
[
-0.30142336,
0.09840977,
0.26920507
],
[
-0.16144632,
-0.25086474,
-0.28050924
],
[
1.05884813,
-0.56441679,
1.04965199
],
[
0.60440713,
0.16012738,
-0.58307075
],
[
-0.22761742,
0.01012716,
0.1723088
],
[
0.1580715,
0.56132972,
-0.12801291
],
[
-0.6828869,
0.06841725,
-1.10948965
],
[
0.88322194,
-0.28057418,
0.43676605
],
[
0.34069908,
-0.49042773,
0.22111035
],
[
-0.38505596,
1.02106415,
-0.31976108
],
[
0.23679123,
0.74664846,
-0.08619378
],
[
-0.77970746,
-0.23061688,
0.54351196
],
[
-0.08343194,
0.64558629,
0.50721438
],
[
0.0184147,
-0.10497283,
-0.44199096
],
[
-1.14999395,
-0.66176814,
1.24613404
],
[
-0.53836352,
-0.00170418,
-0.23172762
],
[
0.26763926,
1.19929753,
0.55743831
],
[
0.75633915,
0.35566137,
0.11195631
],
[
1.32847403,
0.4159783,
0.62143003
],
[
-0.13707732,
0.06614841,
0.41194816
],
[
0.42582548,
-0.66576672,
0.5277352
],
[
0.22291739,
0.42711978,
-0.68340027
],
[
-0.15141233,
0.40999789,
-0.67203383
],
[
0.64149965,
-0.32322,
0.99175006
],
[
0.07817656,
-0.87173233,
-0.08653398
],
[
0.70428314,
0.51031994,
-0.71051125
],
[
-0.16030353,
0.06848135,
-0.47833368
],
[
-0.46819855,
0.64576438,
-0.51903507
],
[
1.50028287,
-0.04831221,
-0.35045019
],
[
-0.89997377,
-0.71409194,
0.24261445
],
[
0.18277668,
0.78295857,
-0.10248408
],
[
-0.13307698,
-0.22863538,
-0.33962127
],
[
0.08182,
-0.3439008,
-0.22533086
],
[
1.39578024,
0.28595631,
-1.32612514
],
[
0.49972461,
-1.72242833,
-0.0075672
],
[
0.72110888,
-0.29801314,
-0.24062375
],
[
-0.69077456,
-0.15284632,
0.164651
],
[
0.92661938,
0.41657773,
-0.13120843
],
[
0.62644352,
-0.00666254,
0.15582222
],
[
-0.54170013,
0.02750645,
-0.15503426
],
[
-0.27931366,
-0.10632551,
0.20974669
],
[
0.11313749,
0.5175074,
0.09273155
],
[
1.10485621,
-0.10003284,
1.12280545
],
[
0.07905059,
-0.59823336,
1.0637716
],
[
0.84488008,
0.89142359,
-0.65998717
],
[
-0.21312581,
-0.66848357,
-0.21207674
],
[
-0.05279021,
0.75327367,
0.2271866
],
[
-1.16248192,
0.03794777,
-0.09270572
]
] |
[
[
0.04612421569545849,
-0.00030084756807855677,
-0.002476341633308147
],
[
-0.00030084756807855677,
0.03359780030563782,
0.009537371767645757
],
[
-0.002476341633308147,
0.009537371767645757,
0.03354509803242787
]
] | true
| null | null | null | null | null | 2.446937
| 1.009746
| null |
CO_8694707424505165636650659
|
8694707424505165636650659729314806943070295329818984002154735441955140563877331782007606123299313292082865617867666595571769044299284564614489327539896300
|
8682232537523101238749517365000497298121677143223371729749393085822699877289399141247899164832434548692481244397904245735499953470346555810648632707715915
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04823896,
1.57502378,
8.323445
],
[
0.97482495,
10.41234097,
6.40381241
],
[
2.04298931,
5.61320438,
3.95763848
],
[
2.3240638,
7.11554184,
1.07602231
],
[
11.18289014,
5.07907688,
10.10916116
],
[
9.12753315,
8.57374424,
4.76340624
],
[
7.62863115,
0.43732997,
8.41721176
],
[
5.90901862,
2.62543247,
6.41741478
],
[
9.69986231,
2.34013885,
0.04505411
],
[
9.59369875,
0.76301921,
5.474104
],
[
1.53112494,
9.98021636,
9.81390648
],
[
5.95921431,
6.47921239,
4.53379533
],
[
4.50413467,
10.82195364,
6.10468008
],
[
6.15447142,
2.66641384,
10.26915085
],
[
5.19183141,
6.4101846,
9.58293319
],
[
10.79780787,
5.99991822,
6.96302999
],
[
7.25982061,
4.81235104,
1.25832363
],
[
3.93091127,
0.98977859,
3.04574239
],
[
8.41434561,
7.93538453,
8.2995785
],
[
10.26453983,
5.8471033,
1.97300293
],
[
2.43816768,
2.2076981,
5.88836145
],
[
4.28965086,
9.66245497,
0.12951524
],
[
0.683106,
2.61322952,
3.00074844
],
[
9.49613602,
10.33104906,
0.04995539
],
[
2.74140051,
7.72607266,
6.77527962
],
[
2.52405859,
1.30126161,
0.00120161
],
[
2.71708922,
4.30646743,
8.54897025
],
[
3.59443097,
4.20191901,
0.37368021
],
[
7.27572005,
8.02173576,
0.34396585
],
[
7.3451693,
10.85883121,
2.3461085
],
[
3.60560768,
8.53953024,
3.75375618
],
[
8.6269111,
3.68045942,
4.67306485
],
[
0.90890724,
5.33755946,
8.36463494
],
[
7.38691767,
7.70445757,
5.14899653
],
[
6.13729106,
0.51406785,
6.8562654
],
[
10.4985175,
10.1471019,
5.51981557
],
[
3.60964667,
8.67298408,
1.77189671
],
[
0.358715,
4.68385455,
2.96824022
],
[
10.31297842,
2.25389423,
4.09502016
],
[
3.39818739,
6.24408715,
8.16506784
],
[
9.61975638,
7.67457475,
6.68587314
],
[
7.89178423,
9.86148074,
7.83559985
],
[
1.18903776,
6.4823569,
5.93092533
],
[
8.55395106,
8.79316196,
10.24927632
],
[
9.29653392,
1.13584971,
7.44811979
],
[
1.78221488,
8.87562999,
8.04448505
],
[
3.71366282,
6.19046869,
11.09363775
],
[
2.73099602,
0.20157039,
6.64453909
],
[
10.10786653,
4.41085655,
0.40171348
],
[
2.02101791,
3.78388961,
4.77725968
],
[
1.80548464,
4.20307859,
10.36097799
],
[
3.95245578,
2.32227985,
10.65084909
],
[
8.75237761,
0.54217601,
1.30215823
],
[
5.49449515,
3.68700643,
0.86311217
],
[
8.5874036,
9.23509161,
1.56575757
],
[
11.3145231,
9.89610113,
11.06422317
],
[
2.90512091,
5.35146127,
2.06496886
],
[
2.55012188,
8.52760838,
10.86551395
],
[
6.70870196,
4.21833734,
5.36984256
],
[
10.05912487,
7.36165504,
3.42992951
],
[
8.34596543,
10.35828326,
4.05920122
],
[
1.06457867,
0.96844992,
10.04241356
],
[
3.39087836,
10.96326124,
10.0389253
],
[
9.98152776,
6.33405285,
8.90339815
],
[
9.85590875,
4.49099647,
5.9620433
],
[
8.44411469,
6.49625883,
1.16006028
],
[
6.07474503,
9.69378152,
1.13012579
],
[
6.28464423,
5.62421988,
2.8259738
],
[
5.45107363,
8.13969588,
3.56887524
],
[
2.04311507,
9.02499947,
5.35997803
],
[
9.29893488,
0.60499497,
10.12792357
],
[
6.54471883,
6.07421413,
11.0298441
],
[
4.38897522,
8.99845014,
6.6448153
],
[
0.17732345,
10.76275855,
8.27705411
],
[
4.72904167,
4.3739076,
9.6674036
],
[
1.99795366,
1.26841236,
3.99387537
],
[
1.41185842,
2.87787957,
7.67886423
],
[
0.45423819,
6.48594644,
0.44335842
],
[
3.34115477,
11.27237535,
1.35559972
],
[
5.91257927,
0.88291702,
2.77920371
],
[
4.38946523,
1.7559421,
5.10012855
],
[
6.72811889,
6.94186866,
8.46536405
],
[
6.42517269,
0.81253966,
10.05704692
],
[
3.70283495,
6.66935262,
4.9129826
],
[
0.3784257,
1.12041614,
6.17866568
],
[
1.67399376,
7.38024502,
3.04431271
],
[
8.69597741,
4.40135367,
2.78458502
],
[
10.65241291,
3.067396,
9.62605131
],
[
2.67689662,
2.58326751,
1.67251786
],
[
7.81367875,
3.09011854,
0.00452208
],
[
11.19569038,
2.0073121,
1.2757461
],
[
4.05838776,
10.56473068,
4.05736968
],
[
7.85889488,
1.85649968,
5.34065084
],
[
5.50431765,
8.37726229,
10.45550372
],
[
6.8257207,
2.54784136,
8.24922035
],
[
4.09182251,
3.25947528,
7.15111731
]
] |
[
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_2465"
] | 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_3695492539690563764056646
|
3695492539690563764056646031879221040726219669774838287542598115709772350931901696564542520519361800591413082080820666836026993959579059268466299571963505
| 2025-04-16T17:55:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.969322
|
[
[
0.09524119,
-0.12840839,
-0.1255303
],
[
-0.1410545,
-0.4835709,
-0.04761497
],
[
0.06097202,
0.85171767,
-0.47884725
],
[
-0.50901278,
1.01107782,
1.04234566
],
[
-1.28561991,
0.47891836,
1.22468098
],
[
-1.5937398,
-0.42795481,
1.09261417
],
[
-0.2008213,
0.03327575,
1.09887822
],
[
-0.11449188,
-0.94989276,
0.66045141
],
[
0.13976984,
2.13673752,
-0.02753136
],
[
-0.07082367,
-0.32794723,
0.37870626
],
[
0.69332153,
-0.26681336,
0.22099225
],
[
-0.0400599,
2.45355896,
0.02455932
],
[
-1.1588768,
-0.82830072,
0.06320234
],
[
1.23904488,
-1.03497595,
0.14817984
],
[
0.14882,
-0.03248485,
-0.43472056
],
[
0.5138245,
0.0830928,
-1.43657062
],
[
1.34554855,
0.75400691,
-0.06622345
],
[
0.3140811,
-0.57336929,
0.94377413
],
[
-0.74691458,
0.42463247,
-0.47556974
],
[
-0.03391762,
-0.71755841,
-1.12509932
],
[
0.83902869,
0.1594488,
-0.03752167
],
[
0.14231682,
-0.83826925,
0.22102122
],
[
-0.08954407,
0.0594855,
-0.30790095
],
[
-0.57410586,
-0.86318647,
0.0959365
],
[
-0.52029452,
0.1773927,
-0.45831879
],
[
-0.2572619,
-0.30094073,
-0.2778827
],
[
0.60161697,
0.17321068,
-0.75112705
],
[
-0.52571276,
-0.28537953,
-1.10738304
],
[
0.01807093,
0.86986838,
-0.09629173
],
[
0.33824433,
-0.11656486,
0.44782119
],
[
-0.58221006,
0.06497147,
-0.78324663
],
[
-0.33241102,
-0.53095536,
1.05386226
],
[
0.92195841,
-0.49039465,
0.04647832
],
[
0.73770634,
0.0762722,
-0.10189716
],
[
-0.16370093,
0.61238935,
-0.34021682
],
[
0.96168259,
0.20692814,
-0.04840075
],
[
0.55978117,
0.91742331,
-1.84481704
],
[
-0.85466739,
0.37262923,
-0.46189552
],
[
0.05526297,
-0.83976016,
0.5810402
],
[
-0.24504151,
-0.43683451,
-0.00662928
],
[
-0.23611193,
0.15148814,
-0.69312746
],
[
0.48643283,
-0.41276683,
0.09318223
],
[
-0.17862394,
0.38907333,
0.34124752
],
[
-0.44818304,
-0.33835051,
0.29093618
],
[
-0.12965067,
0.1453249,
0.05814624
],
[
0.24937987,
1.01951448,
0.2242313
],
[
0.09213892,
-0.13951968,
-0.88653274
],
[
0.0872346,
0.19159406,
0.30541474
],
[
-0.23287455,
-0.09987596,
0.32862688
],
[
-0.0675089,
0.55591685,
0.05275924
],
[
0.61746936,
0.07460364,
0.13276955
],
[
-0.60515035,
-0.61670422,
0.34213371
],
[
0.29153841,
0.35296942,
-0.5009921
],
[
-0.32279934,
-1.08417435,
-0.12441686
],
[
0.72976065,
-0.23163871,
0.85425919
],
[
0.52544383,
-0.10184888,
-0.35451666
],
[
-0.01389241,
-0.27479099,
0.11794148
],
[
-0.03149085,
-0.83266805,
0.5809381
],
[
-0.03833238,
-0.70696451,
-0.46826571
],
[
0.08200156,
0.47253599,
0.06787834
],
[
-0.2388009,
0.36144762,
-1.08425305
],
[
0.47961979,
-0.28856012,
0.42749049
],
[
-0.29629331,
0.64583565,
0.12155241
],
[
0.22549843,
0.36976959,
0.54707477
],
[
-0.09243978,
-0.29618712,
-0.42393301
],
[
-0.86584452,
0.46573516,
0.09062166
],
[
-0.38376816,
-0.49453172,
-0.46697789
],
[
0.60536726,
-0.42297839,
-0.76989778
],
[
0.10119387,
-0.93785141,
0.74098478
],
[
-0.58233708,
-0.76030687,
-0.18415658
],
[
0.18981527,
-1.37839571,
0.01182576
],
[
-0.44534007,
-0.3852851,
-0.02690362
],
[
0.0427879,
0.19075992,
-0.27750822
],
[
0.09826973,
-0.26676466,
-0.06931816
],
[
0.66421394,
-0.54684733,
-0.16857176
],
[
0.06628605,
-1.10273298,
-0.78797944
],
[
-0.49649451,
0.78222501,
0.90049603
],
[
0.54543821,
-0.75624889,
0.14129111
],
[
0.26068413,
0.86990398,
0.63505482
],
[
0.49897751,
-0.11690929,
-0.94379019
],
[
-0.44104058,
-0.01886211,
0.81606536
],
[
-0.3092289,
-0.20761268,
0.90841434
],
[
-0.08798746,
0.79428839,
-0.05950242
],
[
0.94552651,
-0.45110466,
0.19930645
],
[
0.00890701,
0.25671419,
0.06027616
],
[
-0.88155662,
-0.42381738,
0.45543839
],
[
-0.1980094,
0.05961567,
0.04973615
],
[
0.38982775,
0.35409523,
-0.3650045
],
[
-0.14416388,
0.81372637,
-0.58879379
],
[
-0.84237225,
0.10061763,
0.47610059
],
[
0.3376164,
0.10946962,
0.56538016
],
[
0.04033285,
0.67712616,
0.20461117
],
[
0.3576717,
0.99654941,
-0.09993974
],
[
0.22203065,
0.5310235,
0.67316798
],
[
-0.1407285,
0.69764523,
-0.70698322
],
[
-0.09719602,
-0.14513476,
-0.19905014
]
] |
[
[
0.04537491844294923,
-0.0011923768985257683,
0.0010914260932898018
],
[
-0.0011923768985257683,
0.030513259665210565,
0.006788288437618925
],
[
0.0010914260932898018,
0.006788288437618925,
0.03410309372927782
]
] | true
| null | null | null | null | null | 2.454009
| 0.918706
| null |
CO_9077993816997945995502579
|
9077993816997945995502579650242206014613817520640903419823601913095423199164287991809911261222016301913722602786804737571758149402866113472096391615918438
|
12550476006191478637038048167300665345433893479119876309050078564758517536656290505223118647614362308340656740206276819213312988120693932677633317349449241
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19194426,
1.49709369,
8.40739482
],
[
1.0029688,
10.34887951,
6.43833163
],
[
1.91395036,
5.60557687,
4.23512547
],
[
2.31869881,
7.02645769,
1.04133349
],
[
11.31325611,
4.92680964,
10.18671216
],
[
9.36634956,
8.52826618,
4.71601541
],
[
7.51027994,
0.52372267,
8.10716205
],
[
5.81405364,
2.79037578,
6.18580907
],
[
9.66725337,
2.28314928,
0.10890678
],
[
9.63548916,
0.74716249,
5.25458466
],
[
1.29778513,
9.99912289,
9.75492869
],
[
6.06667386,
6.32397816,
4.54729743
],
[
4.59217605,
10.68820885,
6.0017391
],
[
6.04386679,
2.76919065,
10.08603754
],
[
5.25796268,
6.50573067,
9.58427461
],
[
10.7839976,
6.00217472,
7.20088372
],
[
7.25448621,
4.87895939,
1.24496575
],
[
3.85025008,
0.97571296,
3.0029875
],
[
8.37835287,
8.00524118,
8.30504751
],
[
10.3330025,
5.97199223,
2.02901974
],
[
2.39984785,
2.1014754,
5.94782403
],
[
4.13107023,
9.59239722,
0.21110183
],
[
0.7370614,
2.68841356,
3.0529157
],
[
9.3166833,
10.52844915,
11.09021928
],
[
2.88034748,
7.63770612,
6.89562426
],
[
2.64644561,
1.19715561,
11.22782189
],
[
2.80155385,
4.2467309,
8.63159248
],
[
3.66455557,
4.23577624,
0.67730391
],
[
7.26555994,
8.07847857,
0.3747905
],
[
7.3027706,
10.94412869,
2.34137944
],
[
3.58447592,
8.45428693,
3.84606925
],
[
8.76382533,
3.81507534,
4.64545383
],
[
0.97717084,
5.28418175,
8.39917829
],
[
7.72644517,
7.33894711,
4.93904997
],
[
6.0396974,
0.4876334,
6.72876207
],
[
10.52624261,
10.11081731,
5.46602354
],
[
3.63913556,
8.39992876,
1.84356802
],
[
0.35396112,
4.71820575,
3.13897735
],
[
10.2847973,
2.41665207,
4.09681839
],
[
3.60342641,
6.33929651,
8.26482431
],
[
9.79910284,
7.75990451,
6.81145589
],
[
7.80150311,
9.8839077,
7.85349329
],
[
1.18575389,
6.35409222,
5.96879277
],
[
8.51120432,
8.77815631,
10.19682866
],
[
9.35103676,
1.07058367,
7.2340179
],
[
1.49424148,
8.6848851,
7.95321067
],
[
3.82069264,
6.17488897,
0.04815003
],
[
2.85574242,
0.1344292,
6.57767921
],
[
10.22884733,
4.36958458,
0.49136354
],
[
1.99507901,
3.66717983,
4.77261297
],
[
1.94691392,
4.07099914,
10.53470035
],
[
4.12885609,
2.26791738,
10.54554873
],
[
8.63482072,
0.6694344,
1.20518622
],
[
5.5938458,
3.91444524,
0.77689769
],
[
8.44382352,
9.48137838,
1.26979094
],
[
11.12978763,
9.97926978,
11.10188136
],
[
2.83920184,
5.17748015,
2.18350814
],
[
2.34757761,
8.61528325,
10.90529461
],
[
6.72220985,
4.47987822,
5.4626837
],
[
10.26783129,
7.32351252,
3.51362351
],
[
8.42261335,
10.45565917,
4.18035695
],
[
1.05227557,
0.90855863,
10.01677059
],
[
3.21425326,
10.8021898,
10.10320045
],
[
9.8858889,
6.05086064,
8.97434153
],
[
9.80479401,
4.71180252,
6.08497607
],
[
8.58256509,
6.63983449,
1.23701875
],
[
6.04208986,
9.7892476,
1.20996933
],
[
6.12897982,
5.61647148,
2.79234327
],
[
5.49939065,
8.17767684,
3.84010118
],
[
2.28712233,
9.14722765,
5.4213663
],
[
9.46228083,
0.92361243,
9.91535955
],
[
6.75023338,
6.16818743,
11.01404799
],
[
4.4506857,
8.92636576,
6.88839102
],
[
0.12140169,
10.78491178,
8.23629469
],
[
4.67450019,
4.47851618,
9.6159151
],
[
1.92741316,
1.35015995,
4.02004346
],
[
1.65597116,
2.57668186,
7.7972858
],
[
0.32625108,
6.56627047,
0.51564639
],
[
3.28965856,
11.14694238,
1.28448379
],
[
5.83004678,
0.87006784,
2.8092379
],
[
4.4583353,
1.87661009,
4.86365453
],
[
6.74708388,
6.97144354,
8.17216717
],
[
6.64429584,
0.73890823,
9.89811156
],
[
3.64200228,
6.64657546,
5.04197555
],
[
0.36279534,
1.03900255,
6.17301608
],
[
1.91271295,
7.33739315,
3.07372876
],
[
8.74364615,
4.507886,
2.78861913
],
[
10.64035589,
3.07377499,
9.66276528
],
[
2.89220896,
2.34893523,
1.72296223
],
[
7.86306506,
3.24826526,
11.11914045
],
[
11.2812865,
1.9701148,
1.34216752
],
[
4.06892107,
10.47741428,
4.04279818
],
[
7.90198377,
1.98451636,
5.16640314
],
[
5.3962292,
8.31685437,
10.43449772
],
[
6.62659172,
2.60347976,
8.12482947
],
[
4.01225111,
3.37260323,
7.03382167
]
] |
[
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_1598"
] | 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_3703678332269948830296166
|
3703678332269948830296166781712875015967206624335467553138719574361657081242727153201325320241204678072094294133701213112784755406178281698918704709472512
| 2025-04-16T18:53:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.79659
|
[
[
0.08846078,
0.53842714,
-0.76942389
],
[
-0.17232433,
-0.06416394,
-0.95731241
],
[
-1.07530944,
-0.34619026,
-0.76341638
],
[
-0.98684081,
-0.49494157,
-1.3699902
],
[
-0.75551844,
-0.75245109,
-0.14107793
],
[
-0.46110678,
-0.61769015,
0.12111108
],
[
-0.59251927,
0.88141894,
-0.26496939
],
[
0.86719843,
0.46261453,
-0.27813887
],
[
0.21269246,
0.26759463,
-0.25146215
],
[
0.11379952,
0.59904252,
0.07502705
],
[
0.43519197,
-1.53938957,
0.13240593
],
[
0.26107214,
0.80530467,
-1.67396791
],
[
-1.35117932,
0.276223,
0.60530904
],
[
-0.44785781,
-1.16516313,
-0.34392427
],
[
0.55317826,
-0.11887443,
0.44847188
],
[
-1.33406338,
-0.45346784,
0.6185994
],
[
-0.32160558,
0.67189701,
0.71936342
],
[
-1.27281876,
1.12443382,
-0.20325625
],
[
0.8404743,
-0.55840438,
-1.23211273
],
[
-0.16708416,
0.28086887,
0.45436387
],
[
0.0717879,
-1.18079849,
-0.16444048
],
[
-0.49786892,
2.00109727,
-0.94698804
],
[
0.57552148,
-0.33885263,
0.26539511
],
[
-0.78559966,
0.40386714,
0.99658078
],
[
-1.17165445,
0.73525686,
-0.20446841
],
[
2.00404429,
-1.27292588,
-0.87026357
],
[
0.53231102,
-0.52159911,
0.72037454
],
[
1.23036826,
0.5321419,
0.21592561
],
[
-1.09922651,
0.284072,
0.23716348
],
[
0.67427078,
-1.24384867,
-0.12218036
],
[
0.44548838,
1.35256435,
1.48605737
],
[
-0.52125061,
0.10494427,
0.88978194
],
[
0.94254629,
-0.11151808,
-0.87165892
],
[
-0.03076133,
0.10969774,
0.56109908
],
[
0.80136335,
-1.32602464,
0.25614883
],
[
0.87727174,
-0.6718629,
0.18409078
],
[
0.14312937,
0.01172732,
0.35237398
],
[
0.39007263,
-0.10090897,
-0.22343842
],
[
1.85729579,
-0.19992317,
-0.64676351
],
[
-0.58836973,
-0.54219705,
0.01568444
],
[
-0.69049808,
1.13956472,
0.45427661
],
[
0.08582345,
-0.38135482,
-0.35082901
],
[
1.43350063,
-0.30225172,
-0.58015834
],
[
0.29807743,
0.14048566,
-0.05856532
],
[
-0.17173388,
0.11727559,
0.02410985
],
[
0.31624944,
0.24229717,
0.08492812
],
[
0.09099433,
0.72445808,
-0.49716657
],
[
0.45185894,
0.1988568,
0.31230335
],
[
0.10995063,
0.20552349,
-0.56653685
],
[
-0.42186064,
1.06286677,
-0.68578888
],
[
0.14657803,
0.02741141,
0.49520533
],
[
-0.61579969,
1.10359719,
0.63609347
],
[
-0.66444981,
0.01443659,
0.25190029
],
[
-0.41850385,
0.59143329,
-0.20605315
],
[
-0.45863161,
0.74544894,
0.32978817
],
[
0.45867726,
-0.24071942,
0.15171094
],
[
-0.21412648,
-0.68333558,
0.29048624
],
[
0.76326119,
-0.63955726,
0.33674209
],
[
0.22215574,
-0.87965065,
-0.44977996
],
[
0.64529573,
-0.75668827,
-0.6943799
],
[
-0.38914345,
0.3221606,
-0.01936351
],
[
-0.23254574,
-0.01780097,
-0.12954027
],
[
-0.456211,
0.04104665,
-0.18107238
],
[
-0.00712561,
0.29992819,
-0.19892236
],
[
0.17005214,
-0.4021958,
0.06513463
],
[
0.30271539,
-0.26755931,
0.02153165
],
[
1.12101256,
-0.32306227,
-0.03634642
],
[
-0.09680772,
-0.36730181,
0.87058048
],
[
-0.42829339,
-0.3349524,
-0.3488802
],
[
0.17511573,
-0.88965336,
-1.43935997
],
[
-0.82816215,
-1.64639591,
-0.26276785
],
[
0.0308634,
0.00499894,
-0.32805135
],
[
0.25034374,
0.1297659,
0.47758897
],
[
0.12975648,
0.93529736,
0.7205798
],
[
-0.53461165,
0.14832153,
-0.40315263
],
[
-0.14593049,
0.52605461,
0.09936402
],
[
-0.68177592,
-0.62389046,
0.35076197
],
[
-0.0182085,
-0.4436082,
0.57310186
],
[
-0.04671472,
0.27351417,
0.11010615
],
[
1.00485296,
0.1999095,
0.03386103
],
[
0.27012075,
0.41962755,
0.43301072
],
[
0.10994523,
-0.07603227,
0.02231463
],
[
0.67804581,
0.22422298,
0.4914813
],
[
-0.55634932,
-0.12479001,
-0.09208148
],
[
-0.33400641,
0.35003436,
-0.29312561
],
[
-0.03815819,
1.07479896,
0.98018149
],
[
0.48834106,
-0.07774051,
-0.07716592
],
[
0.19584547,
2.07872154,
0.28492612
],
[
-0.57911699,
-0.36906474,
0.07061299
],
[
1.55616765,
0.24949049,
0.6934838
],
[
-0.25292826,
-0.06736074,
-0.606505
],
[
-0.51779978,
-1.52671705,
0.50608064
],
[
-0.95325659,
0.1491015,
0.31331632
],
[
-0.7587116,
-0.57021482,
0.31676685
],
[
0.05188562,
0.07488608,
0.41102133
],
[
-0.5349844,
0.44843266,
0.26841573
]
] |
[
[
0.023312233760688764,
-0.00786622136185399,
0.003402487840122152
],
[
-0.00786622136185399,
0.014936035090844837,
0.00877707174567205
],
[
0.003402487840122152,
0.00877707174567205,
0.020105018736271404
]
] | true
| null | null | null | null | null | 2.528615
| 0.99926
| null |
CO_1123183128152497436801219
|
11231831281524974368012190414551369148324375275618103763084943733149558345571420810232400952042570542471692050765475390816759887732209880775926015234221235
|
10071081638095659009629331003490114946663506790093468133479615896086939080567176089372310127155215022764037849106402080642218130955196923483376830993132968
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.33973472,
1.68689358,
9.13272447
],
[
1.08985705,
10.46491756,
6.38736405
],
[
1.96482084,
5.65576486,
4.26977849
],
[
2.20824769,
7.03736137,
1.08702364
],
[
10.86126922,
5.38420005,
10.35729872
],
[
9.1489417,
8.65852101,
4.88659347
],
[
7.42674274,
0.08029706,
7.76818188
],
[
5.79981319,
2.51509612,
6.16488498
],
[
9.6359343,
2.52557233,
0.34128007
],
[
9.63794564,
0.62098335,
5.29294278
],
[
1.43879329,
10.02967518,
9.69095026
],
[
5.9930908,
6.34322526,
4.67185542
],
[
4.64412193,
10.22222634,
5.7681318
],
[
6.15870391,
2.88124954,
9.90317349
],
[
5.18315422,
6.49029552,
9.54326209
],
[
10.92302241,
5.99590642,
7.14901194
],
[
7.20736445,
4.94074159,
1.21417327
],
[
4.01446558,
0.94354961,
2.93425428
],
[
8.21439093,
7.79056953,
8.21225735
],
[
10.05199779,
6.08928911,
2.24373955
],
[
2.54120009,
2.1096857,
5.82462275
],
[
4.24178362,
9.39115074,
0.25002473
],
[
0.3732762,
2.82938093,
3.54814103
],
[
9.20131493,
10.60398724,
10.65949037
],
[
2.94118389,
7.66917633,
6.93284116
],
[
3.21440723,
1.15584806,
11.08996029
],
[
2.86625636,
4.22326151,
8.5040206
],
[
3.56827976,
4.15949109,
0.6961982
],
[
7.32358786,
8.16334099,
0.32953303
],
[
7.4476171,
11.05873129,
2.16137337
],
[
3.52171587,
8.40553813,
3.65267189
],
[
8.53164839,
3.91958422,
4.84590747
],
[
0.86668268,
5.36900905,
8.85456983
],
[
7.6585346,
7.31316467,
4.83751646
],
[
5.73103352,
0.44052966,
6.47790518
],
[
10.50876372,
10.11057803,
5.54021295
],
[
3.88147217,
8.04769618,
1.71975665
],
[
0.05758199,
4.94242709,
3.42994084
],
[
9.84613452,
2.44544476,
4.32038975
],
[
3.62908875,
6.2161563,
8.15027337
],
[
9.77393786,
7.51381352,
6.64268795
],
[
7.75749438,
9.49752616,
7.24693982
],
[
1.14626813,
6.50710789,
6.0341287
],
[
8.33129502,
8.5730554,
9.99032323
],
[
9.19899577,
0.67994517,
7.18044204
],
[
1.58174923,
8.81492059,
7.94504105
],
[
3.31897616,
5.95330674,
11.06783968
],
[
2.89051338,
0.10826327,
6.29025643
],
[
9.56396718,
4.66585586,
0.66468891
],
[
1.84139524,
3.78844999,
5.00761404
],
[
2.69552138,
3.20211308,
10.26103232
],
[
5.04729296,
1.33620931,
10.25192698
],
[
8.78735772,
0.75777635,
1.03110721
],
[
5.50612698,
3.86914256,
0.8649547
],
[
8.64837788,
9.54645203,
0.99010964
],
[
10.86905942,
9.78526889,
10.17279358
],
[
2.73891515,
5.19517045,
2.21265953
],
[
2.05982729,
8.70478806,
11.20648688
],
[
6.53200424,
4.57018811,
5.55482332
],
[
10.03093842,
7.71159089,
3.50248611
],
[
8.47161004,
10.57255985,
3.96949293
],
[
1.34297622,
0.72086977,
10.49006701
],
[
3.43230248,
10.57460121,
10.07352201
],
[
9.68691003,
6.19693107,
8.97990446
],
[
9.79774828,
4.75675296,
6.14567776
],
[
8.32795541,
6.84536728,
1.43325994
],
[
6.04886176,
9.71143942,
1.26037235
],
[
6.0568457,
5.94516114,
2.74851592
],
[
5.30087596,
8.53260199,
4.66180181
],
[
2.46882001,
9.11095292,
5.45366357
],
[
10.01459487,
1.19783764,
10.1545794
],
[
6.59397677,
6.16150458,
11.05896332
],
[
4.4439845,
8.85878838,
7.18369623
],
[
0.59898374,
11.20670327,
8.13644702
],
[
4.97078303,
4.40974116,
9.47623295
],
[
2.0327824,
1.56082106,
3.6931083
],
[
1.60107382,
2.81861265,
7.7239069
],
[
0.18751461,
6.50918585,
0.61526442
],
[
3.56856979,
11.08866249,
1.23699586
],
[
5.94805674,
0.89486528,
2.54314707
],
[
4.38396111,
1.95162293,
4.7482115
],
[
6.57239273,
6.76009688,
8.17196992
],
[
7.51070809,
11.08670259,
9.63488417
],
[
3.74509191,
6.57152749,
4.93718241
],
[
0.41469466,
1.00864264,
5.66800474
],
[
1.78581178,
7.32909527,
3.05836011
],
[
8.47410469,
4.72002437,
3.02448725
],
[
10.94050663,
3.30547779,
10.16432236
],
[
3.42579207,
2.30566076,
1.42342408
],
[
7.65781415,
3.15378394,
11.13604573
],
[
11.09277296,
2.48890447,
1.7666901
],
[
3.995856,
10.49615721,
3.79284472
],
[
7.70776501,
2.11494635,
5.30987207
],
[
5.5067569,
8.37100056,
10.3610079
],
[
6.69914922,
2.26834802,
8.02978824
],
[
4.02043716,
3.19172762,
7.03281278
]
] |
[
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_4577"
] | 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_3711836776462303050276742
|
371183677646230305027674288498534350447224608239377918437953779651562330986744282225196439726588005379801850480442900502776810548296013241802680437869817
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.302804
|
[
[
0.47809144,
-0.45099349,
-0.22451242
],
[
0.48830433,
0.0660327,
0.73180358
],
[
0.7135641,
0.12509776,
0.68861442
],
[
1.2160842,
0.00909587,
0.01093527
],
[
0.75185339,
1.02167283,
-0.59712333
],
[
-0.12099584,
-0.20690877,
0.80841536
],
[
-1.31747961,
0.00903968,
0.4264015
],
[
-0.34747541,
0.03952499,
-0.47098892
],
[
-0.47919559,
-0.17538096,
-0.37837956
],
[
0.45038001,
1.25298456,
0.03384305
],
[
-0.41689743,
0.29095658,
0.82803853
],
[
0.35468839,
-1.6465338,
1.3723752
],
[
0.17241206,
-1.88409968,
0.98772283
],
[
-0.26514553,
-1.12991451,
0.77420063
],
[
0.55132869,
-0.10155209,
-0.74497947
],
[
-0.30685214,
0.0353914,
0.21011711
],
[
0.55408168,
0.35821691,
0.89403564
],
[
-0.11629415,
-0.01848255,
-0.66732931
],
[
-0.9995697,
-0.07398208,
0.72517673
],
[
-1.62200747,
0.51267404,
-0.33507511
],
[
-0.47932688,
0.25923172,
-0.0035543
],
[
0.81301343,
1.94940517,
-0.12445776
],
[
-0.37968474,
-1.23814091,
0.73213985
],
[
0.67408291,
-0.51723865,
0.27937247
],
[
0.7444024,
0.51723002,
-0.68443719
],
[
-0.73298264,
-0.2291636,
-0.67339829
],
[
-0.00989698,
0.12628425,
0.0166341
],
[
1.4121161,
0.38709738,
0.96021497
],
[
0.82927881,
-0.04891642,
0.68725003
],
[
0.24875343,
0.11582226,
-1.98888791
],
[
-0.56691135,
1.10764814,
1.08206879
],
[
0.40561283,
-0.06018559,
0.30327797
],
[
0.37265837,
-0.1700936,
-0.62588643
],
[
0.64141873,
0.08989067,
0.17099758
],
[
0.2069249,
0.03986987,
-0.33433803
],
[
-0.01352023,
0.1627686,
0.06596011
],
[
-0.46365917,
-0.93874624,
2.42936421
],
[
0.33386311,
0.61346555,
-0.20929458
],
[
-0.20734612,
-0.47180555,
-0.39289874
],
[
-0.64269849,
-0.01682536,
-0.36461704
],
[
-0.31657447,
0.37388547,
-0.63575943
],
[
-0.04896303,
-0.38320933,
-0.18857096
],
[
0.33453477,
-0.1183368,
0.75324811
],
[
-0.55981639,
-0.57252122,
-0.17560897
],
[
0.89587652,
0.65311285,
-0.26251392
],
[
0.35192674,
-0.61668982,
-1.08098491
],
[
-0.35676602,
-0.16113631,
0.4794365
],
[
0.24021744,
0.34632554,
-0.44636093
],
[
-0.34201753,
-0.12454876,
0.55808506
],
[
0.02825825,
-0.26908536,
-0.42020199
],
[
-1.11524665,
-0.11531736,
0.12434337
],
[
-0.0314188,
-0.11310588,
0.13816162
],
[
-0.1098256,
-0.16076528,
0.58338103
],
[
-0.80928462,
-0.35744323,
-0.70509438
],
[
-0.65952169,
0.53376442,
0.82107581
],
[
-0.06586071,
-0.5785611,
-0.48972225
],
[
-0.51061144,
0.29943303,
0.6052546
],
[
-0.14645127,
0.06065797,
-0.00074922
],
[
0.26078635,
-1.0456868,
-0.46139125
],
[
0.24934905,
-0.27228036,
-0.26900276
],
[
0.31321446,
-0.12274824,
0.36861406
],
[
-0.50758704,
-0.22717993,
-0.31541524
],
[
-0.12765534,
0.05043116,
-0.32324812
],
[
-0.16978822,
-0.22468119,
-0.40497288
],
[
-0.132527,
0.23926618,
-0.22009672
],
[
0.08016328,
0.16790636,
-0.30952336
],
[
0.29209241,
0.41257164,
0.38816568
],
[
-0.01591396,
0.01996343,
-0.49391275
],
[
-0.81377284,
1.30829073,
-0.89775546
],
[
-0.22534929,
0.58863127,
0.29580542
],
[
0.44592129,
0.30551077,
-0.83021588
],
[
-0.76813775,
0.85854551,
-0.63776448
],
[
0.3223111,
1.01901623,
-0.12884544
],
[
-1.08705897,
0.06782014,
-0.53508899
],
[
0.64162698,
-0.31214691,
0.3062711
],
[
0.13820479,
0.57114337,
-0.13142101
],
[
0.69646556,
0.16958699,
-1.21371607
],
[
-1.24896755,
-0.54289096,
-0.26497763
],
[
0.45041616,
-0.31040399,
0.58369424
],
[
-0.70967587,
-0.27178929,
0.08335792
],
[
-0.31686495,
-0.13179227,
0.734287
],
[
0.5391971,
-0.05159446,
0.10113507
],
[
-0.26341725,
0.61621466,
-0.09416974
],
[
-0.38483153,
0.29842539,
-1.23379406
],
[
0.18475081,
-0.81956178,
0.275029
],
[
-0.11553099,
0.14827352,
0.15566968
],
[
0.82350454,
-0.49219694,
0.28915964
],
[
-0.14116765,
0.40715277,
0.72098898
],
[
-0.10491469,
-0.28429315,
-0.35746233
],
[
0.53074554,
0.80777566,
0.44358338
],
[
-0.36297176,
0.08269626,
-0.38198108
],
[
0.22431611,
-0.11732659,
0.13808464
],
[
-0.20558911,
0.54904212,
0.14062058
],
[
1.03252986,
-1.17609551,
-0.60575401
],
[
0.56588089,
-0.0589476,
-1.21425176
],
[
0.12765024,
-0.52844745,
0.27995373
]
] |
[
[
0.04088551321345058,
-0.0009286966559635871,
-0.004931431677023757
],
[
-0.0009286966559635871,
0.029416763818752138,
0.008576023474327807
],
[
-0.004931431677023757,
0.008576023474327807,
0.030840157794418368
]
] | true
| null | null | null | null | null | 2.64538
| 0.924002
| null |
CO_6983303453369580550421206
|
6983303453369580550421206973649701250007682204596872976708370531580389891843729714221153869490874135780830970132833929003901456299934283152631379503083081
|
1833257120154734802407240830883850493904035642618912799684318490722052359978419958268062637763071769102149158360699604811460309904277167831264696145091722
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23398415,
1.52261872,
8.50256146
],
[
0.98047941,
10.31084133,
6.34799035
],
[
1.95530787,
5.5868455,
3.96079025
],
[
2.22032182,
7.06126513,
0.92693471
],
[
10.98651809,
5.03763961,
10.18321303
],
[
9.21832036,
8.53916486,
4.70403044
],
[
7.60335164,
0.33965031,
8.23005596
],
[
5.88948104,
2.764881,
6.442875
],
[
9.75198618,
2.29604084,
0.18166969
],
[
9.60755185,
0.69878814,
5.36325805
],
[
1.48116831,
10.07596603,
9.73209239
],
[
5.94465504,
6.50006556,
4.46373519
],
[
4.48190349,
10.9345142,
5.90958748
],
[
6.14809039,
2.69800391,
10.23725476
],
[
5.16738677,
6.48645231,
9.64926941
],
[
10.93281114,
5.94172466,
7.02335747
],
[
7.26098903,
4.84396286,
1.26023662
],
[
3.97326465,
1.02995058,
3.03988399
],
[
8.50210216,
7.90790459,
8.27883852
],
[
10.27964099,
5.911032,
2.07547464
],
[
2.3730308,
2.12812805,
6.00908971
],
[
4.13309233,
9.54629501,
0.12761765
],
[
0.74953478,
2.69538678,
3.17026515
],
[
9.48452017,
10.42239662,
11.20539063
],
[
2.77135675,
7.61975626,
6.79822003
],
[
2.6763281,
1.30266318,
0.06314129
],
[
2.83211985,
4.29859622,
8.55373467
],
[
3.64623115,
4.19714621,
0.41906526
],
[
7.27848832,
8.10271792,
0.27987288
],
[
7.39295428,
10.86029091,
2.37344308
],
[
3.51589259,
8.45243024,
3.66588497
],
[
8.58227754,
3.82272709,
4.79260012
],
[
0.94907401,
5.38123692,
8.5474002
],
[
7.59734097,
7.48259958,
5.00046645
],
[
5.96934452,
0.54008492,
6.97107771
],
[
10.51564959,
10.12564395,
5.42117483
],
[
3.6059691,
8.47988299,
1.62059962
],
[
0.23233001,
4.69609726,
3.14774121
],
[
10.2912224,
2.34444204,
4.26292468
],
[
3.66201559,
6.32712438,
8.15969016
],
[
9.84366967,
7.62264201,
6.69334011
],
[
8.03585794,
9.80958641,
7.8238562
],
[
1.11077605,
6.368511,
5.7573276
],
[
8.60843136,
8.81441948,
10.18284097
],
[
9.27430987,
0.97203946,
7.34813299
],
[
1.64156926,
8.85912351,
7.97219198
],
[
3.695202,
6.20692282,
11.11914521
],
[
2.7546221,
0.11873879,
6.68974456
],
[
10.04596639,
4.39528363,
0.50397752
],
[
1.96402687,
3.73038966,
4.82561341
],
[
2.19474842,
3.83307403,
10.42952495
],
[
4.25916032,
2.15509578,
10.70531444
],
[
8.78179966,
0.59923084,
1.19752302
],
[
5.60842433,
3.83469325,
0.82493306
],
[
8.63565355,
9.29636499,
1.33375113
],
[
0.0573247,
10.1061833,
11.19512266
],
[
2.83482546,
5.2274463,
1.99080709
],
[
2.38334568,
8.52884851,
10.7799576
],
[
6.70464043,
4.50211541,
5.61009623
],
[
10.13683461,
7.39504209,
3.47791741
],
[
8.34305294,
10.49103841,
4.11084698
],
[
1.16388706,
1.03105374,
10.1060035
],
[
3.26186015,
10.90712988,
10.20500939
],
[
9.89809128,
6.30122672,
9.04075321
],
[
9.85366131,
4.56491273,
6.15421095
],
[
8.48998974,
6.6284586,
1.29943404
],
[
6.12438115,
9.62079847,
1.15157286
],
[
6.18528565,
5.52722045,
2.84731935
],
[
5.44006912,
8.14166915,
3.70863568
],
[
2.00394303,
8.90510483,
5.22447094
],
[
9.60299329,
0.77733025,
10.0745496
],
[
6.68721694,
6.07526086,
11.07431033
],
[
4.26602218,
8.92283921,
6.47269064
],
[
0.36931799,
10.86365194,
8.23413301
],
[
4.6568645,
4.42106176,
9.59633129
],
[
1.96039654,
1.23186935,
4.04817609
],
[
1.52443428,
2.71034802,
7.93461854
],
[
0.39187581,
6.37886145,
0.51971076
],
[
3.38781417,
11.28455745,
1.36532444
],
[
6.00057012,
0.88381115,
2.68887886
],
[
4.47621968,
1.65105379,
5.03153174
],
[
6.75700664,
7.05198079,
8.40559206
],
[
6.78109847,
0.71609233,
9.97721924
],
[
3.74097701,
6.51322755,
5.01112178
],
[
0.29996233,
1.16832337,
6.21419742
],
[
1.81752421,
7.35108706,
2.95701864
],
[
8.65445732,
4.58075643,
2.92130766
],
[
10.53793969,
3.14541548,
9.59449726
],
[
2.96205961,
2.54009614,
1.83183106
],
[
7.83886571,
3.02019878,
11.31807151
],
[
0.06582492,
2.07580173,
1.44645513
],
[
3.96264659,
10.5053201,
3.98370744
],
[
7.85753715,
1.99864839,
5.30950976
],
[
5.34048305,
8.40040007,
10.42888415
],
[
6.53628817,
2.83519005,
8.29954134
],
[
3.91262504,
3.38279756,
6.94035809
]
] |
[
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_1954"
] | 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_3711300291259299009935692
|
3711300291259299009935692480688475114672483947952454566809447379634496306851261326073175787180562226901011192493113629999585209960960460657053828304648235
| 2025-04-16T17:52:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.72924
|
[
[
0.53736534,
0.17367546,
0.44814272
],
[
-0.06761257,
-0.00403809,
0.61842758
],
[
-0.31292902,
0.82492947,
-0.34780572
],
[
-1.66288726,
-1.1717758,
0.23163332
],
[
0.04259513,
-0.27494814,
-0.51845341
],
[
-0.01297722,
-0.75138785,
-0.92959773
],
[
0.46179765,
0.28438181,
1.51709097
],
[
0.49921419,
1.03405695,
-0.17975319
],
[
-0.06532956,
0.18352667,
0.02646048
],
[
-0.15044946,
1.10784959,
-0.04005479
],
[
-0.17381065,
0.70234803,
-0.56700477
],
[
-1.97480083,
0.50790312,
-1.5468673
],
[
-0.69302361,
-0.91993836,
-0.45790408
],
[
0.6983437,
0.17077982,
0.21584165
],
[
-0.6259384,
-0.18566255,
-0.50107846
],
[
-0.28308316,
-0.77900446,
-0.08036702
],
[
-0.01530358,
0.02515257,
0.46787186
],
[
-0.03243742,
-0.50936578,
-0.71132417
],
[
0.36458017,
-0.34452193,
-0.87895666
],
[
-0.43981021,
0.38692884,
0.03146979
],
[
-0.64898317,
0.30243077,
0.00597659
],
[
0.13628226,
-0.04480203,
0.35503363
],
[
0.88027634,
-0.50668801,
0.55458642
],
[
1.50451793,
1.12964338,
0.00671802
],
[
-0.13681571,
-0.10843159,
0.25731129
],
[
-1.0798651,
-0.84963661,
1.55756504
],
[
-0.28339117,
0.28932216,
-0.21683078
],
[
-1.6279548,
-0.35017768,
-0.08180673
],
[
0.14213384,
0.12903636,
0.86981386
],
[
-1.16809475,
-0.46696608,
0.21273841
],
[
0.66555929,
-0.91047805,
-0.88934102
],
[
0.33919363,
1.29467201,
-0.53379941
],
[
-0.64809813,
0.37821539,
-0.24368223
],
[
0.59931715,
0.13108059,
0.11267539
],
[
0.67668601,
-0.57300321,
0.34444003
],
[
0.78760364,
0.3665317,
0.36292846
],
[
0.13166451,
1.09013142,
-0.83040632
],
[
0.22993396,
-0.25710162,
0.3763074
],
[
-0.0842491,
-0.00875418,
0.5838627
],
[
0.40933761,
-0.47057438,
0.55636566
],
[
0.00804961,
0.68806242,
0.679086
],
[
0.19730673,
-0.24655768,
0.03091292
],
[
-0.25088697,
-0.39640319,
-0.23377034
],
[
-0.2263031,
-0.16879794,
-0.58373995
],
[
-0.81604604,
-0.64947614,
-0.66642857
],
[
-0.84110736,
0.82835679,
0.55340632
],
[
0.80411591,
-0.68851055,
-1.15050409
],
[
-0.20022733,
0.69928657,
0.20315549
],
[
-0.30381639,
0.37790197,
0.49938672
],
[
0.06962797,
-1.19997348,
0.48495644
],
[
0.27664994,
0.06940178,
-0.64151171
],
[
0.54805309,
0.18720226,
-0.23856571
],
[
0.16859613,
0.50548347,
-0.62278536
],
[
0.70664779,
-0.00132693,
-0.42592686
],
[
-0.3713658,
-0.26686747,
0.68506896
],
[
-0.63223494,
0.81039104,
-0.73019124
],
[
0.22329843,
-0.24664304,
-0.19665128
],
[
0.20414142,
0.04831062,
-0.00015713
],
[
0.50749942,
0.75122017,
0.36224653
],
[
-0.12951126,
0.11824507,
-0.07816003
],
[
0.27351402,
0.30529434,
0.10002962
],
[
0.37710682,
0.20099835,
0.74913932
],
[
0.11152281,
0.28926061,
-0.07816297
],
[
0.34242594,
0.04131397,
-0.288923
],
[
0.209769,
-0.66990638,
-0.07511802
],
[
-1.12146513,
0.06200032,
-1.23091286
],
[
0.91754536,
0.31757192,
-0.57526533
],
[
0.49026954,
0.32364354,
-0.20821032
],
[
0.62611852,
-1.34245708,
1.08582861
],
[
-0.60847244,
-0.27247789,
0.26647685
],
[
0.05004516,
-0.50543026,
0.10116643
],
[
0.58200505,
-0.42139139,
0.95879847
],
[
0.16939375,
0.45177374,
-0.46908272
],
[
0.37228004,
-0.89712633,
-0.26734224
],
[
0.48747562,
0.74832169,
0.64161111
],
[
-1.22605373,
0.95587858,
0.73002801
],
[
0.2036741,
-0.19896032,
0.18358044
],
[
0.15563475,
0.36665419,
0.13891987
],
[
-0.04442655,
0.44460114,
-0.59812716
],
[
1.83092007,
-0.47563431,
-0.40885525
],
[
-0.06051723,
0.20079053,
0.27027795
],
[
0.54790701,
0.37911743,
0.04140228
],
[
0.3694013,
-0.15725584,
-1.32685918
],
[
0.03130307,
0.04863859,
0.13598958
],
[
-0.43092999,
-0.63902588,
-0.31800134
],
[
-0.6911386,
0.33202944,
0.87446766
],
[
-0.52171257,
-0.35222548,
0.5763089
],
[
0.49274142,
-0.06046431,
0.13276535
],
[
0.51881169,
-0.63623629,
0.29064645
],
[
-0.26654764,
0.0629615,
0.02827656
],
[
-0.20801373,
-0.14607646,
-0.58430165
],
[
0.16682975,
-0.04909042,
-0.10106833
],
[
0.02891505,
-1.35634877,
0.4029224
],
[
-0.29440959,
0.90661464,
0.32425841
],
[
-0.30816818,
-0.00007679,
0.28965964
],
[
-0.35769107,
-0.53585526,
0.22594068
]
] |
[
[
0.04278168821098803,
-0.007616353578987389,
0.0010776244938201012
],
[
-0.007616353578987389,
0.034286682246412174,
0.008646217826523412
],
[
0.0010776244938201012,
0.008646217826523412,
0.03847426391680874
]
] | true
| null | null | null | null | null | 2.559414
| 0.901388
| null |
CO_5553510290818979665608965
|
5553510290818979665608965645543652334578897489458775304662805029947826012792449380605954925647973468070687812985696024318583489152411182979309757489180842
|
4931653097418340604830715809359631536891119131078614683896262050718891949780320302698326322175105769110704194198860672816832797274982794236546591559989697
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1743881,
1.45895174,
8.37230369
],
[
1.02536981,
10.34092707,
6.42158258
],
[
2.07627122,
5.63590132,
4.12684397
],
[
2.40254542,
7.1336187,
1.0710841
],
[
11.24719055,
5.07838159,
10.25230131
],
[
9.23402504,
8.55511381,
4.82987219
],
[
7.49257299,
0.54975673,
8.18344789
],
[
5.79747953,
2.64538811,
6.23689696
],
[
9.64309243,
2.33145577,
11.32092418
],
[
9.66389779,
0.6823297,
5.32142958
],
[
1.34166301,
9.86762113,
9.76493121
],
[
6.0804703,
6.43222149,
4.53262351
],
[
4.54560616,
10.74502349,
6.03319787
],
[
6.0321117,
2.69316721,
10.11456309
],
[
5.21100781,
6.41831197,
9.61828161
],
[
10.91756735,
6.11575404,
7.10851435
],
[
7.31989386,
4.84921014,
1.23895531
],
[
3.86231821,
1.04247936,
2.99807874
],
[
8.27890196,
7.96513117,
8.36502105
],
[
10.29195202,
5.92445672,
2.05636667
],
[
2.47967734,
2.14251692,
5.9091735
],
[
4.18915842,
9.61060233,
0.21523405
],
[
0.64917626,
2.73975104,
3.00429572
],
[
9.32935279,
10.26999286,
11.11745122
],
[
2.96196195,
7.62148357,
6.79808872
],
[
2.63904776,
1.23740021,
11.09595113
],
[
2.81832454,
4.20390723,
8.61864076
],
[
3.68326666,
4.24922125,
0.68106407
],
[
7.1454923,
8.04191857,
0.47557343
],
[
7.39699701,
11.00664266,
2.31566271
],
[
3.52554129,
8.60965869,
3.79295688
],
[
8.67201801,
3.77744548,
4.74503571
],
[
1.02444815,
5.23486467,
8.43835599
],
[
7.59624246,
7.45017701,
5.09654195
],
[
5.96326712,
0.59107096,
6.78591263
],
[
10.52881396,
10.1163484,
5.40795868
],
[
3.74458128,
8.41340469,
1.79157478
],
[
0.33423411,
4.77940119,
3.02700807
],
[
10.30123976,
2.22980069,
4.12392933
],
[
3.55736827,
6.29696035,
8.18399046
],
[
9.67647472,
7.70353773,
6.70166892
],
[
7.81834857,
9.88952863,
7.92760396
],
[
1.27376841,
6.54106154,
5.98079971
],
[
8.37414667,
8.63767882,
10.29851308
],
[
9.37601865,
1.18058863,
7.31973785
],
[
1.77594635,
8.79849206,
7.92458951
],
[
3.76708223,
6.19041578,
0.01367432
],
[
2.82373553,
0.10020048,
6.65123542
],
[
9.98596985,
4.45378819,
0.37438955
],
[
1.9480607,
3.77037663,
4.76269112
],
[
2.02523703,
4.05339664,
10.57822384
],
[
4.07275907,
2.16742585,
10.33436001
],
[
8.73760694,
0.5683995,
1.16963613
],
[
5.54015778,
3.70535962,
0.83196191
],
[
8.48038908,
9.40484601,
1.35066627
],
[
11.16853684,
9.58081037,
11.10476518
],
[
2.97777517,
5.24392684,
2.2895396
],
[
2.37701099,
8.53409432,
10.94159098
],
[
6.61030424,
4.25641234,
5.20667153
],
[
10.15721975,
7.37286393,
3.59221423
],
[
8.34185699,
10.5269038,
4.10882001
],
[
1.01967241,
0.77489485,
9.97541263
],
[
3.1780856,
10.7583799,
10.14256747
],
[
9.99955262,
6.33633995,
9.01750611
],
[
9.76799903,
4.89043951,
6.0385018
],
[
8.46821831,
6.67518145,
1.48577026
],
[
5.9917734,
9.69551211,
1.29328402
],
[
6.19811863,
5.56119857,
2.78264721
],
[
5.42764638,
8.24832124,
3.74761964
],
[
2.26118151,
9.12658091,
5.33792291
],
[
9.45515115,
0.72482764,
9.93401377
],
[
6.6747882,
6.09108949,
11.00897666
],
[
4.51951783,
8.92212386,
6.80132682
],
[
0.09482257,
10.72775805,
8.20963773
],
[
4.7744069,
4.34717349,
9.45202442
],
[
2.01182375,
1.28307802,
3.84729964
],
[
1.63934788,
2.67664465,
7.78708977
],
[
0.43214024,
6.32089618,
0.53998771
],
[
3.37749782,
11.24710864,
1.32428914
],
[
5.7933047,
0.94150428,
2.65894947
],
[
4.38771606,
1.69909154,
5.00167407
],
[
6.66452034,
6.88734247,
8.28719938
],
[
6.57768352,
0.76554933,
10.0113826
],
[
3.79345278,
6.60707419,
4.97521764
],
[
0.42935317,
1.08957778,
6.22589835
],
[
1.90470081,
7.39314201,
3.03584739
],
[
8.84436405,
4.45856767,
2.80378181
],
[
10.57159061,
3.09987351,
9.59822638
],
[
2.70400279,
2.54899267,
1.52905288
],
[
7.78096048,
3.15977478,
11.2057713
],
[
11.14271884,
2.14372205,
1.38153703
],
[
4.0380417,
10.59347534,
4.07585136
],
[
7.92643203,
2.05258306,
5.25385707
],
[
5.42182232,
8.24700678,
10.51429809
],
[
6.74153647,
2.62062285,
8.10030688
],
[
4.01736391,
3.40481609,
6.90673447
]
] |
[
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_2103"
] | 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_3707632979521844821165314
|
3707632979521844821165314323261037907860447728036746125616332425581825094038801723303747406043428861491361927256720491947292295673562092909123857634299788
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.823629
|
[
[
0.44711703,
0.08885241,
-0.34368179
],
[
1.16187982,
0.14914396,
0.21368248
],
[
-0.33605006,
-0.21637858,
-0.2564553
],
[
0.75202604,
-0.71380202,
-0.09629891
],
[
0.13419239,
-1.18865721,
-1.21256635
],
[
-0.25771507,
-0.25205312,
0.34060504
],
[
-0.20291884,
0.15253876,
0.32377601
],
[
-0.76841874,
-0.30763087,
-0.51476022
],
[
0.53762606,
-0.50518918,
-0.14691712
],
[
0.95891463,
0.70587528,
-1.40928596
],
[
0.0832539,
1.53945042,
-0.60891353
],
[
-0.81560246,
-0.38064652,
0.14192789
],
[
0.13546468,
-1.28452983,
-0.47299288
],
[
-0.47097446,
1.49457109,
-0.45356619
],
[
-0.0772068,
-1.04410773,
-0.5032277
],
[
0.17374016,
0.05692413,
0.05943201
],
[
0.13423626,
0.39692041,
-0.12309134
],
[
0.50960068,
0.56945463,
0.21883708
],
[
-0.95251509,
-1.82841587,
0.24698231
],
[
0.88389267,
0.26201807,
1.02420146
],
[
0.18261979,
-0.57902523,
-0.79026898
],
[
-0.85234372,
1.6952802,
-0.71014869
],
[
-1.43947404,
0.17079243,
0.29193289
],
[
-1.56362409,
0.37008064,
0.87136426
],
[
0.54967242,
-0.13247969,
0.79398364
],
[
-0.30164607,
-1.16652638,
-0.59877752
],
[
1.42361136,
0.16091818,
-1.29924661
],
[
-0.07926278,
1.44426992,
0.34045765
],
[
0.38718631,
0.82644306,
-0.74166224
],
[
0.93721253,
0.37383474,
0.49481798
],
[
1.84982923,
0.37316853,
1.59103304
],
[
0.88803571,
-0.64194639,
-1.15842886
],
[
-0.83029948,
0.67989044,
-0.01666921
],
[
0.91369821,
0.39026125,
0.74895672
],
[
0.3804792,
0.58108016,
0.17178838
],
[
-0.92662328,
-0.99189541,
-0.56779804
],
[
-0.2652725,
-0.49965499,
0.12496189
],
[
0.18855823,
0.67690722,
0.58100106
],
[
-0.43978811,
-0.06085644,
0.20169461
],
[
-0.43957426,
0.41950308,
-0.46555177
],
[
0.23988528,
0.85717029,
0.72719971
],
[
0.02543246,
1.40129673,
-0.45036308
],
[
-0.51619191,
0.05703122,
-0.3333895
],
[
-0.21778937,
-0.59102591,
0.81962968
],
[
1.01317738,
-0.30639677,
0.16167637
],
[
-0.19431986,
-0.03233256,
-0.01182453
],
[
-0.11145023,
-0.5753176,
0.31460334
],
[
-1.56971969,
0.28947854,
0.71496543
],
[
0.4394405,
0.67191488,
-0.55142415
],
[
0.85410692,
1.71378568,
0.58469367
],
[
-1.41492825,
-0.43327012,
0.70609654
],
[
0.0639002,
-0.983857,
0.331236
],
[
0.14010049,
0.45609577,
-0.43892003
],
[
0.63091039,
-0.9449444,
0.06614374
],
[
-0.43993524,
-0.58791677,
-0.37496577
],
[
1.1591584,
-0.61027513,
-0.08427422
],
[
0.18159326,
-0.47003524,
-0.42293626
],
[
-0.00744246,
-0.26843022,
1.13711432
],
[
-0.69795585,
-0.5022893,
0.60822202
],
[
0.31041715,
-0.27097474,
-0.06944124
],
[
0.22689103,
-0.32498654,
0.04586351
],
[
-0.37502215,
0.24853796,
-0.52943952
],
[
-0.06079838,
-0.68247879,
-0.00613206
],
[
0.30231081,
0.70516926,
-0.42720838
],
[
0.27089506,
-0.04602808,
0.59668416
],
[
0.08347001,
-0.69884117,
-0.26921593
],
[
-0.21046618,
-1.12646039,
-0.44878108
],
[
0.18502686,
-0.70414939,
-0.46104569
],
[
-1.41325263,
0.82419466,
-0.57450341
],
[
0.21289446,
-0.07906754,
0.98139143
],
[
-0.0190773,
-0.16013898,
-0.04460731
],
[
0.61756564,
0.61991108,
-0.4133036
],
[
-0.38155521,
0.25843241,
0.11569275
],
[
-0.05243334,
0.62182278,
0.36632578
],
[
-0.03280384,
0.07134874,
-0.16632151
],
[
0.87306055,
-0.43267932,
-0.84530288
],
[
-0.40387004,
-0.36112847,
0.81798628
],
[
0.02792974,
0.72119964,
0.55964645
],
[
0.51432552,
-0.29201549,
-0.02025902
],
[
-1.05323447,
0.2393169,
0.05608092
],
[
-0.06905993,
-0.13496025,
0.13716466
],
[
0.67816423,
0.03127743,
-0.04457644
],
[
0.34068425,
-0.96252601,
-0.23563431
],
[
-0.53467043,
-0.24876671,
-0.09963188
],
[
-0.14799414,
-0.53813668,
0.94473287
],
[
-1.35506382,
-1.40286403,
-1.11606821
],
[
-0.80283566,
-0.21091007,
0.86879039
],
[
0.23949291,
-0.09012558,
0.12698542
],
[
-0.07687128,
1.40705801,
0.60726168
],
[
-0.49155036,
-0.20591523,
-0.01254823
],
[
-0.28641603,
0.09798603,
-0.57828114
],
[
-0.03104354,
0.12497713,
-0.54861258
],
[
-0.59951692,
1.3662772,
-0.85815506
],
[
0.40325034,
0.34033834,
0.29289597
],
[
0.02295323,
-0.00135951,
1.15323562
],
[
0.87083805,
0.36128675,
0.3245768
]
] |
[
[
0.03840593395332111,
-0.00012682988090197952,
-0.00802789477952667
],
[
-0.00012682988090197952,
0.027023734748033594,
0.0009716599030278397
],
[
-0.00802789477952667,
0.0009716599030278397,
0.027689989782679524
]
] | true
| null | null | null | null | null | 2.468301
| 1.031107
| null |
CO_2698057943012560739407807
|
2698057943012560739407807084781085096087604607634303445562089034599424496769149293125090432214378670483015339991409171914675419904962587018425568701642844
|
4896357189420110976358286442333097236076000786229558363351634035840336609083528121140934404841727716563722661861285539353007241564913448998891467831505357
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.13276866,
1.3423821,
8.58983673
],
[
0.99888857,
10.3608639,
6.4047275
],
[
1.91225297,
5.58225329,
3.98405661
],
[
2.21739755,
7.16840179,
0.9388543
],
[
11.18227019,
5.06816007,
10.21501712
],
[
9.34250131,
8.58956539,
4.57210768
],
[
7.41694948,
0.470987,
8.27124874
],
[
5.9505165,
2.69825021,
6.26837238
],
[
9.63841797,
2.36697199,
0.16725012
],
[
9.57575773,
0.68531447,
5.5253513
],
[
1.54290949,
9.87290467,
9.70638542
],
[
6.02021896,
6.60925671,
4.47215962
],
[
4.54906212,
10.8126787,
5.94585949
],
[
6.05520552,
2.74899901,
10.23405122
],
[
5.15921827,
6.54572965,
9.64776417
],
[
10.85722559,
5.93948945,
7.02022553
],
[
7.13661288,
4.88794089,
1.34793822
],
[
3.93552931,
0.94226302,
3.06467622
],
[
8.44929184,
8.08600287,
8.27840051
],
[
10.14746014,
5.82664451,
1.96855314
],
[
2.37705891,
2.16833935,
6.06220707
],
[
4.34839651,
9.61913768,
0.19424414
],
[
0.80265463,
2.52274516,
3.10607928
],
[
9.62259466,
10.33980669,
11.21045403
],
[
2.89114273,
7.6091688,
6.62337719
],
[
2.64660751,
1.23103821,
11.31709581
],
[
2.76900859,
4.27213084,
8.60065838
],
[
3.56262597,
4.20741475,
0.55693604
],
[
7.27671173,
8.12594939,
0.47105034
],
[
7.44195153,
10.99251493,
2.32284497
],
[
3.45189921,
8.5269822,
3.65501631
],
[
8.64062439,
3.73252211,
4.73863169
],
[
0.98990481,
5.21192708,
8.37925607
],
[
7.72843691,
7.49938601,
4.61142133
],
[
6.00608534,
0.42759981,
6.86200926
],
[
10.5760506,
10.18353218,
5.51266651
],
[
3.53720495,
8.62275803,
1.64967295
],
[
0.30237677,
4.65169007,
2.90029339
],
[
10.27707406,
2.16898026,
4.23891634
],
[
3.64149211,
6.29947268,
8.14054661
],
[
9.66729019,
7.54467941,
6.52263142
],
[
7.77306968,
9.8096085,
7.89063042
],
[
1.29730635,
6.32996254,
5.93729729
],
[
8.5659614,
8.84729251,
10.21706018
],
[
9.19268238,
1.08079398,
7.51190154
],
[
1.91524658,
8.91658099,
7.82716749
],
[
3.67847675,
6.24038556,
11.23342073
],
[
2.89184222,
0.15484562,
6.61258522
],
[
9.96469442,
4.40801159,
0.46222835
],
[
1.81211832,
3.55954841,
4.64639112
],
[
2.0914322,
4.20917264,
10.46165986
],
[
3.98860237,
2.4293713,
10.55228687
],
[
8.76547038,
0.64001881,
1.19294453
],
[
5.45280818,
3.86654424,
0.83911482
],
[
8.67915971,
9.43133824,
1.46743553
],
[
0.05648937,
9.72356713,
11.08826981
],
[
2.81147254,
5.33070066,
2.13844973
],
[
2.53233358,
8.43356903,
10.61046853
],
[
6.82206534,
4.37578978,
5.31747919
],
[
10.24607595,
7.43255084,
3.33350676
],
[
8.41792881,
10.61279086,
4.14622634
],
[
1.12752022,
0.73891854,
10.10091823
],
[
3.34969238,
10.89646606,
10.20552907
],
[
9.94232207,
6.07266696,
8.94082113
],
[
9.87140826,
4.70209207,
5.87468306
],
[
8.3953838,
6.72636405,
1.38651229
],
[
6.1732233,
9.89917971,
1.15349355
],
[
6.11620564,
5.59991176,
2.86652985
],
[
5.49248382,
8.16889496,
3.55273369
],
[
2.02686214,
9.05304725,
5.14707673
],
[
9.63411251,
0.72183006,
10.07339456
],
[
6.44218707,
6.1918041,
11.29521482
],
[
4.52315246,
8.83670663,
6.3137614
],
[
0.10985813,
10.55123594,
8.24649673
],
[
4.88835873,
4.48078073,
9.57285895
],
[
1.87897139,
1.15211735,
4.12015511
],
[
1.57912463,
2.71442473,
7.83840153
],
[
0.36797,
6.33375953,
0.40537871
],
[
3.40281212,
11.2690558,
1.3622965
],
[
5.9715804,
0.91695575,
2.6816233
],
[
4.5105983,
1.68102737,
4.99853816
],
[
6.77592313,
7.08547366,
8.44703409
],
[
6.52060909,
0.86931952,
10.01660881
],
[
3.75805246,
6.63664194,
4.83903122
],
[
0.30019243,
1.09369879,
6.33545228
],
[
1.86841441,
7.48167045,
3.06943565
],
[
8.78754307,
4.44904179,
2.78268256
],
[
10.62704038,
3.06445688,
9.72031567
],
[
2.77938951,
2.35489604,
1.73070348
],
[
7.75862099,
3.23511731,
11.28969892
],
[
11.26431642,
2.00374963,
1.38782651
],
[
4.05430414,
10.50492119,
4.01800006
],
[
7.8902152,
1.92146967,
5.52185274
],
[
5.4983438,
8.38650177,
10.48807788
],
[
6.66383762,
2.63737189,
8.0941325
],
[
3.88318067,
3.29418438,
6.9258293
]
] |
[
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_3124"
] | 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_3707705233093712300002133
|
3707705233093712300002133992067470131574458676060073893439337993046928061184235029942261085561002381609159160872682012440125945321717155627142950053941976
| 2025-04-16T15:14:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.739795
|
[
[
-1.47668541,
1.68187342,
-0.46040029
],
[
0.12632849,
0.06856814,
0.35748276
],
[
0.21961279,
-0.27988709,
-0.64043845
],
[
-0.04842946,
0.5756462,
0.88935801
],
[
-0.18985448,
-0.45181804,
0.0562822
],
[
-0.79455055,
0.210905,
-1.03396513
],
[
-0.49919007,
-0.22882247,
0.09759054
],
[
0.31470158,
-0.83183785,
-0.29999622
],
[
0.69894218,
-0.08149002,
-1.0829302
],
[
-0.90009945,
2.04610302,
-0.09553418
],
[
0.77527841,
0.65691285,
0.42836416
],
[
-0.21410769,
-0.51381382,
-0.65978696
],
[
1.65915008,
1.80992724,
-0.43201246
],
[
0.32185045,
0.113428,
0.47752745
],
[
0.49454316,
-0.70865174,
0.23059512
],
[
-1.80693861,
0.30589244,
1.04095403
],
[
-0.11272307,
-0.55612356,
-0.02297783
],
[
-0.44712767,
1.37010701,
-1.26991537
],
[
0.77897411,
1.07976228,
0.68849148
],
[
0.13129009,
-0.00701543,
0.01105978
],
[
0.03861455,
-0.30341744,
-0.60877684
],
[
0.76566302,
-0.03293633,
0.40941934
],
[
0.69847855,
-0.1101359,
-0.68364538
],
[
0.27047079,
0.48014893,
-0.00363116
],
[
0.78705859,
0.78110512,
-0.34825791
],
[
-0.22596632,
-0.66108522,
-0.45362298
],
[
-0.39069789,
0.53423383,
1.12935322
],
[
-0.76548605,
-1.0147067,
-0.52823492
],
[
2.42039356,
-0.66999694,
-0.3295065
],
[
0.3864491,
0.37049181,
-1.55477644
],
[
0.3722003,
0.24488389,
-0.76515733
],
[
-0.32475272,
-0.05046664,
-0.65832926
],
[
-0.15580787,
-0.08842663,
0.19576685
],
[
0.2952874,
0.45413134,
0.37228115
],
[
-0.78446291,
-1.39366586,
-0.27401491
],
[
1.11842287,
-0.5164131,
0.45437816
],
[
0.02938124,
0.32661331,
0.56212293
],
[
-0.3558726,
0.92591869,
-0.60419949
],
[
-0.70233852,
0.16565041,
0.03029587
],
[
-0.4885948,
0.66057432,
0.31767142
],
[
0.81559212,
-1.12327463,
0.51282044
],
[
-0.37573233,
-1.03172274,
-0.08915848
],
[
0.69633981,
0.30424406,
-0.75917376
],
[
-0.48462013,
0.07251089,
0.35125429
],
[
0.58070204,
0.06921324,
-0.7782134
],
[
-0.08994015,
-0.18925694,
-0.10774902
],
[
0.44434333,
-0.46238321,
0.52724057
],
[
-0.39382244,
-0.70083517,
0.21196667
],
[
-0.2554174,
-0.52820194,
0.54463687
],
[
0.30871064,
-0.0072011,
0.97343187
],
[
1.07717133,
0.0091313,
0.35281394
],
[
-0.57430746,
0.36504503,
0.07385269
],
[
-0.02920934,
-0.25726577,
0.43951087
],
[
0.35899735,
0.55057377,
-0.47949652
],
[
0.20982704,
-0.35025873,
-0.32075589
],
[
0.1917588,
-0.36506293,
0.65568665
],
[
0.48794718,
0.32952189,
0.04823301
],
[
-0.35879095,
-0.13659436,
0.01591999
],
[
0.25942892,
-0.14558706,
0.13492436
],
[
-0.12892188,
-0.28332698,
-0.26153175
],
[
-0.10035379,
-0.060566,
0.3982011
],
[
1.33252536,
-0.83104922,
0.7835489
],
[
-0.31753212,
0.48250877,
-0.40249297
],
[
0.58636248,
0.591149,
-0.79008172
],
[
0.57033428,
-0.02701092,
0.22304958
],
[
-0.33007883,
0.51582706,
0.9224673
],
[
-1.26635868,
1.1737865,
0.94838894
],
[
0.23273815,
0.4570374,
0.25799688
],
[
0.25492286,
0.35956316,
0.33178973
],
[
0.63695844,
0.61128408,
-0.20368658
],
[
0.06372882,
0.12487192,
0.56050408
],
[
-1.05047416,
-0.07302292,
0.05276876
],
[
-0.19277371,
-0.36884101,
0.34979486
],
[
0.7901809,
-0.02378596,
-0.28919237
],
[
0.44033548,
0.1832323,
-0.13220313
],
[
-0.08157206,
0.09382741,
0.11283607
],
[
-0.56867032,
-0.77353756,
-0.72369158
],
[
-1.1606133,
-0.14679836,
0.16922446
],
[
-0.81153905,
0.07619596,
-0.42555354
],
[
0.52208682,
-0.06857189,
0.37718246
],
[
-0.19459472,
0.59314557,
0.39952229
],
[
-0.86399438,
-0.20339167,
0.49287288
],
[
-1.13539765,
0.41118142,
-0.34062397
],
[
-0.38692587,
-1.07686062,
-0.20536919
],
[
-0.26573571,
0.02137531,
-0.14658711
],
[
-0.29408218,
-0.76915548,
0.14349627
],
[
0.11069889,
-0.75041668,
-0.08005772
],
[
0.43795386,
-0.8728276,
-0.43001222
],
[
0.09597774,
-0.06362972,
-0.50080968
],
[
-0.39554647,
0.09016334,
-0.12652868
],
[
-0.29537427,
-0.02353646,
1.16785059
],
[
-0.76107364,
-2.18109145,
1.69688109
],
[
0.35477543,
0.30361351,
-0.25990345
],
[
-0.77115542,
0.05843595,
-0.75358413
],
[
-0.12879995,
0.16589732,
0.14095182
],
[
0.14861961,
-0.42631602,
-0.69403794
]
] |
[
[
0.013423120866201071,
-0.001155440621194215,
0.0018291519623702152
],
[
-0.001155440621194215,
0.020297127194230494,
0.006226256918553084
],
[
0.0018291519623702152,
0.006226256918553084,
0.029571071069769538
]
] | true
| null | null | null | null | null | 2.866321
| 0.954453
| null |
CO_4549898654439865533408401
|
4549898654439865533408401681051386414679151048416842701693819899407050342041699616959586620852086003383348655448761536608845279364723507866684999273407355
|
8949294509432456235821245260009561161875748019315591049039794922256194794025279972003136871894404750064619122638238168991865692679252599152214608418988353
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.29323564,
1.58205399,
9.08785389
],
[
1.12106147,
10.42902702,
6.43230487
],
[
1.78713824,
5.72986851,
4.07543431
],
[
2.26304737,
7.01288897,
0.91572593
],
[
10.84223886,
5.39291723,
10.27375393
],
[
9.24704383,
8.56327664,
4.98063282
],
[
7.56999212,
0.18404391,
7.74850098
],
[
5.80171191,
2.69871461,
6.22566247
],
[
9.65359639,
2.51873755,
0.3217997
],
[
9.88720562,
0.49903512,
5.32679049
],
[
1.35696402,
9.90062491,
9.68801817
],
[
5.93931962,
6.53836193,
4.56261986
],
[
4.45281827,
10.16299601,
6.00026853
],
[
6.24804343,
2.89496431,
9.96142438
],
[
5.20731811,
6.48320889,
9.42136291
],
[
10.85759357,
5.84362626,
7.09773507
],
[
7.29108191,
5.08259618,
1.21567829
],
[
4.08985593,
1.01012182,
3.08200568
],
[
8.27084223,
7.76686131,
8.1249857
],
[
10.0898854,
6.11636448,
2.19891452
],
[
2.48071094,
2.14891959,
5.8687449
],
[
4.161838,
9.54785928,
0.20894276
],
[
0.4980516,
2.77267743,
3.32255754
],
[
9.17749659,
10.56216238,
10.86354453
],
[
2.66404233,
7.42919015,
6.91708606
],
[
3.24797397,
1.26551846,
11.17923036
],
[
2.90780012,
4.14655285,
8.59016235
],
[
3.74166019,
4.28056955,
0.73665331
],
[
7.14155868,
8.15799979,
0.23866629
],
[
7.50397765,
10.91632937,
2.35324284
],
[
3.34446583,
8.54701228,
3.70884947
],
[
8.48505651,
3.83711188,
4.82669674
],
[
0.93133805,
5.43658574,
8.60746189
],
[
7.64822822,
7.34678353,
4.84616272
],
[
5.83553651,
0.32594552,
6.62461165
],
[
10.67386881,
10.01666953,
5.48389829
],
[
3.80556441,
8.18165884,
1.72245353
],
[
0.06266851,
4.82535577,
3.32473893
],
[
10.11742063,
2.28821257,
4.24049692
],
[
3.69516665,
6.00319404,
7.95637479
],
[
9.78096559,
7.58703856,
6.6727116
],
[
8.08912461,
9.62942502,
7.17868233
],
[
1.06921076,
6.3163604,
5.98464304
],
[
8.34049484,
8.56530248,
9.95494467
],
[
9.28407334,
0.89727236,
7.14331
],
[
1.52363373,
8.7892979,
7.96055415
],
[
3.39139669,
6.04040437,
10.87436947
],
[
2.94906733,
0.15910916,
6.44026581
],
[
9.70570428,
4.78125459,
0.55447503
],
[
1.87834011,
3.78929608,
4.70965285
],
[
2.62761839,
3.2703359,
10.44044313
],
[
5.10707934,
1.46438392,
10.47907327
],
[
8.67977411,
0.79319706,
1.12256229
],
[
5.60329861,
3.92199118,
1.03347158
],
[
8.54818681,
9.54899835,
1.1567874
],
[
10.88329273,
9.73199439,
10.32588131
],
[
2.63773489,
5.20191856,
2.13419786
],
[
2.27823973,
8.62892708,
11.02824029
],
[
6.46652669,
4.56105207,
5.36435215
],
[
10.18560685,
7.57249402,
3.61037607
],
[
8.59722428,
10.55101626,
4.06060654
],
[
1.3042389,
0.81650614,
10.46205946
],
[
3.34861302,
10.68948853,
10.10342931
],
[
9.58268099,
6.11415057,
8.90591841
],
[
9.62958024,
4.61856903,
6.18329459
],
[
8.45145352,
6.84817871,
1.20279206
],
[
6.15641535,
9.61973588,
1.12329067
],
[
6.04283399,
5.99805881,
2.69350857
],
[
5.16627534,
8.51668092,
4.6119894
],
[
2.19678876,
8.95940669,
5.42719388
],
[
9.96197896,
1.10732133,
10.17493192
],
[
6.76038114,
6.11351396,
10.83667809
],
[
4.21507624,
8.70825796,
7.23581058
],
[
0.40532387,
11.10877573,
8.20667675
],
[
4.91182721,
4.33985981,
9.55841831
],
[
2.03186618,
1.47794868,
3.77247192
],
[
1.60330993,
2.75757084,
7.86771482
],
[
0.38684481,
6.44982047,
0.5235491
],
[
3.79167234,
11.21781167,
1.30518367
],
[
6.02445043,
0.83293591,
2.65552342
],
[
4.41769654,
1.96614515,
4.90132223
],
[
6.61001353,
6.81026074,
7.9919523
],
[
7.77262205,
11.11081799,
9.62539045
],
[
3.53419775,
6.72738541,
4.9189876
],
[
0.53886586,
0.98183148,
5.83512219
],
[
1.69709618,
7.51478854,
2.97706639
],
[
8.57124947,
4.86553274,
3.03264146
],
[
10.78629852,
3.45462306,
10.00276999
],
[
3.37588132,
2.42309971,
1.57337533
],
[
7.79427701,
3.28013823,
11.21912057
],
[
0.00196522,
2.49795304,
1.42311025
],
[
3.91553911,
10.58287428,
3.87312331
],
[
7.56142834,
2.16274436,
5.34347983
],
[
5.36533487,
8.22098428,
10.46290373
],
[
6.73937831,
2.3367563,
8.09283323
],
[
3.95339726,
3.26776455,
7.11742572
]
] |
[
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_4742"
] | 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_3707674833867745241085996
|
3707674833867745241085996378296487080245003762226963295239072128358396766869746664494487954036609241299569201305813071488674692336376536843440970013863526
| 2025-04-16T18:16:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.608681
|
[
[
-0.49192973,
-0.04084114,
-0.7215881
],
[
-1.15668534,
-1.24478248,
-1.05475006
],
[
0.17331863,
0.69766212,
0.11732912
],
[
-0.03255728,
-0.53234685,
0.01575659
],
[
-0.96556148,
-0.47174219,
0.19198226
],
[
0.42101861,
-0.20578735,
0.23464408
],
[
-0.59619313,
1.00554355,
-0.3939244
],
[
-0.4074938,
0.49027427,
0.42813808
],
[
0.21302794,
-0.71204302,
1.14581354
],
[
0.21811016,
-0.86029984,
0.01556904
],
[
-1.33195099,
-0.54895224,
0.54226595
],
[
0.38266032,
-0.59140479,
0.6376083
],
[
2.2844299,
0.11011254,
-0.21607464
],
[
-0.0048062,
-0.11024974,
-0.07489608
],
[
-0.22880611,
0.1169775,
0.30736086
],
[
-0.42943835,
1.03130879,
-0.28033214
],
[
-0.21377383,
-0.82236463,
-1.07567073
],
[
0.00093068,
0.63797909,
0.00891855
],
[
0.32542585,
-0.1086114,
0.07310732
],
[
-0.35654412,
-0.55903239,
-0.82221266
],
[
-0.06422066,
1.12064033,
-0.32968492
],
[
-0.10296965,
0.28194485,
-0.47641697
],
[
-0.68980853,
-1.09075308,
-0.20048167
],
[
1.75508702,
0.17568709,
-1.76246362
],
[
-1.3110813,
0.2996248,
-0.49374411
],
[
-0.43919316,
0.33636065,
-0.53756369
],
[
-0.2681576,
0.13898995,
-0.29312996
],
[
0.52583403,
1.13401387,
-0.14472102
],
[
-0.15167989,
-0.87605629,
-1.72948765
],
[
-0.16378045,
0.92476636,
0.71808743
],
[
-1.15405312,
0.37723563,
0.14704767
],
[
-1.01854847,
0.42962366,
1.27962846
],
[
0.13437377,
0.3165141,
0.361668
],
[
-0.53182923,
0.20604278,
0.03901664
],
[
-0.73126442,
-0.16215163,
-0.56078443
],
[
1.01619138,
0.78672928,
0.38948278
],
[
-0.27157976,
0.84287629,
-0.12716754
],
[
0.13580721,
1.07269773,
0.22591144
],
[
0.19650442,
0.39029458,
0.01271794
],
[
0.08928511,
-0.34249662,
0.08597754
],
[
-0.27772049,
0.56265994,
-0.72427487
],
[
-0.56445496,
-1.74759602,
0.25977884
],
[
0.09212649,
-0.85480467,
0.37360397
],
[
-0.25878103,
0.5054675,
0.56963236
],
[
0.64291404,
0.49319013,
-0.3376307
],
[
0.097133,
0.10020697,
-0.16864498
],
[
-0.18242099,
0.12118633,
0.62804317
],
[
-0.1936764,
-0.1001714,
0.69020982
],
[
0.23638172,
-0.38929818,
-0.11210495
],
[
0.13609881,
-0.05231617,
0.13061081
],
[
0.24587094,
-0.18098928,
-0.11693711
],
[
-0.48052619,
-0.0406227,
0.62858194
],
[
-0.25084303,
-0.26189268,
-0.03705912
],
[
-0.770112,
-0.30196407,
-0.52961691
],
[
-0.27239582,
-0.40482718,
1.01269709
],
[
0.48487117,
-0.33048316,
-0.64353658
],
[
0.10579759,
-0.32235453,
-0.05342558
],
[
0.42375231,
0.40429261,
0.12859017
],
[
0.51824017,
-0.70896888,
0.34382618
],
[
-0.19079861,
-0.00126739,
-0.10453888
],
[
-0.47489917,
0.24140944,
-0.24666873
],
[
0.83134799,
-0.16762764,
0.68953276
],
[
0.00762742,
-0.04100183,
0.54483339
],
[
0.69234509,
-0.31704531,
0.07211554
],
[
-0.12384374,
-0.36300634,
-0.47125637
],
[
0.00787047,
-0.55263344,
0.94857315
],
[
-0.0978457,
1.07247984,
0.86154758
],
[
-0.08099067,
0.10930381,
-0.32356563
],
[
0.33026979,
-0.32047358,
0.25898313
],
[
-0.09623881,
0.31484151,
0.7226793
],
[
-0.23166744,
0.44638647,
0.21264055
],
[
-0.14831974,
-0.02620313,
-0.09616952
],
[
0.77736965,
-1.2802979,
0.44330569
],
[
0.14710125,
0.17365322,
-0.08214913
],
[
0.45512476,
-1.43220721,
0.462943
],
[
0.47352905,
-0.20336997,
0.30271039
],
[
0.03675122,
-0.51486564,
0.41704015
],
[
-0.06522588,
0.42475918,
0.16243107
],
[
-0.15807949,
0.2394145,
0.07629497
],
[
-0.22068083,
-0.08589472,
0.11955549
],
[
0.26998367,
-0.44696146,
0.06200882
],
[
1.09166178,
0.35305082,
-1.18686068
],
[
0.05381613,
-0.33567548,
0.31977027
],
[
0.20403899,
0.84563637,
-0.03435199
],
[
-0.20511127,
-0.78675149,
0.42754184
],
[
0.60030727,
-0.01945722,
-0.93685996
],
[
0.52726025,
0.80518273,
-0.43446108
],
[
0.79763966,
0.70430436,
-0.73827154
],
[
0.79940737,
-0.2070723,
-0.73652743
],
[
-0.86006128,
0.21813748,
0.59617393
],
[
0.4524985,
0.23394793,
0.51922261
],
[
0.10183352,
-0.57591403,
-0.22452183
],
[
0.73483882,
0.05920543,
-0.23878084
],
[
-0.40447451,
0.06064136,
-0.28767905
],
[
-0.12501605,
0.99339087,
0.47920215
],
[
-0.40960384,
0.2291334,
-0.2286522
]
] |
[
[
0.049520251962223615,
0.0035063120926049655,
-0.00033147979012127654
],
[
0.0035063120926049655,
0.03605515208501537,
0.008234090136337609
],
[
-0.00033147979012127654,
0.008234090136337609,
0.03449766086488135
]
] | true
| null | null | null | null | null | 2.493486
| 0.877477
| null |
CO_1380504646864152725519621
|
1380504646864152725519621201405864637936912132357583361620154132329405180919228004281640067248033349947114437924816174870268063119258155345412659931356548
|
4622498917642091257458321958441597644791373289309403805486885187256943481522254119913101471369863253746137943381095576189892139880060035477324609898208657
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00462982,
1.58724452,
8.3124849
],
[
1.12622287,
10.3818647,
6.3814217
],
[
1.92000238,
5.59385589,
3.96661964
],
[
2.17281407,
7.32619751,
0.84234941
],
[
11.27761799,
5.09836533,
10.19107461
],
[
9.26616064,
8.42413502,
4.86161929
],
[
7.8093904,
0.37408841,
8.31072996
],
[
5.9162769,
2.56306091,
6.39870335
],
[
9.61302674,
2.4241784,
11.24334157
],
[
9.75843371,
0.6082333,
5.20988051
],
[
1.32024585,
9.98574269,
9.64126044
],
[
5.89898755,
6.40703805,
4.48532048
],
[
4.45912871,
10.78388465,
6.03235098
],
[
5.87557322,
2.52607899,
10.31312242
],
[
5.1574929,
6.55155882,
9.8854364
],
[
10.84597047,
5.89775535,
6.94379604
],
[
7.34415202,
4.74162314,
1.32897131
],
[
4.16299543,
0.92261554,
3.12005314
],
[
8.46276698,
7.74227811,
8.63916945
],
[
10.28901438,
5.8266367,
2.10321335
],
[
2.43246665,
2.15116726,
5.91728987
],
[
4.75263728,
10.23523674,
0.06538318
],
[
0.78256983,
2.573358,
2.90478521
],
[
9.11228879,
10.34053008,
11.06503743
],
[
2.94605548,
7.61683426,
6.6895412
],
[
2.33464243,
1.28233253,
0.07793066
],
[
2.88376686,
4.32950992,
8.56846739
],
[
3.49669456,
4.21385492,
0.5837404
],
[
7.18614194,
8.03882798,
0.87934277
],
[
7.64678234,
10.99740919,
2.37330713
],
[
3.56450203,
8.48988336,
3.46021986
],
[
8.20473385,
4.04105355,
4.58584215
],
[
0.86217839,
5.20342018,
8.28528979
],
[
7.5361299,
7.43236855,
4.9589722
],
[
6.17271732,
0.25265941,
6.86934763
],
[
10.58995037,
9.99326177,
5.43146388
],
[
3.50499402,
8.74163391,
1.46370437
],
[
0.26979151,
4.53452914,
3.00461997
],
[
10.45659646,
1.68227283,
3.76651133
],
[
3.51318188,
6.32942235,
8.12070834
],
[
9.66018237,
7.59191797,
6.7875383
],
[
8.47941859,
9.90738083,
8.54272495
],
[
1.12219896,
6.5960852,
5.8107589
],
[
8.38969953,
8.31912799,
10.55883818
],
[
9.25736573,
1.01291852,
7.16466881
],
[
1.80991212,
8.94965535,
7.79636165
],
[
3.51162826,
6.26060167,
11.14527093
],
[
2.79810752,
0.23245747,
6.65579636
],
[
9.84068308,
4.52526281,
0.32421913
],
[
1.96394949,
3.73634957,
4.7435094
],
[
1.86532529,
4.2559723,
10.45287617
],
[
3.77267041,
2.34963335,
10.55948385
],
[
8.77077431,
0.67284539,
1.0786988
],
[
5.49220591,
3.77711692,
0.93955753
],
[
8.67913184,
9.4165738,
1.46687483
],
[
10.98750421,
10.23087339,
10.98655944
],
[
2.90345173,
5.34351212,
2.18089918
],
[
1.47917329,
8.22756119,
10.56502933
],
[
6.32480239,
4.53316676,
5.64311961
],
[
10.16741284,
7.18515955,
3.64524378
],
[
8.51864331,
10.47478435,
4.18429737
],
[
1.03776876,
1.00623262,
9.86074171
],
[
3.05631819,
10.76029369,
10.26715197
],
[
9.87514667,
6.25922706,
8.96936004
],
[
9.64905392,
4.73211221,
5.87464499
],
[
8.45846175,
6.56291953,
1.48214718
],
[
6.26588249,
9.80132977,
1.37364928
],
[
6.69830268,
5.11128328,
3.24444697
],
[
5.38143915,
7.73593583,
3.10779106
],
[
2.31883975,
9.14357603,
5.11472373
],
[
9.0717384,
0.81282857,
9.87955409
],
[
6.41597253,
6.18567402,
0.15577816
],
[
4.43823181,
8.97049391,
6.61489192
],
[
0.15970396,
10.81538748,
8.11504142
],
[
4.67728488,
4.56446793,
9.64092259
],
[
2.12726621,
1.30752911,
3.8486269
],
[
1.51941245,
2.83715924,
7.66409299
],
[
0.34350927,
6.2085792,
0.63847788
],
[
3.59094962,
0.17690834,
1.32591233
],
[
6.11092119,
0.94518979,
2.68855099
],
[
4.46924759,
1.72819014,
5.10250061
],
[
6.70461539,
6.89409001,
8.72354934
],
[
5.87964721,
0.50188144,
10.49960321
],
[
3.73591622,
6.50096003,
4.90546782
],
[
0.42527034,
1.15081797,
6.08513899
],
[
1.7753443,
7.47838646,
3.04423295
],
[
8.82784081,
3.98501509,
2.69247124
],
[
10.49989846,
3.06273139,
9.57497327
],
[
2.52091441,
2.69772056,
1.659098
],
[
7.69822202,
3.12655019,
11.07832711
],
[
0.08597634,
2.00888067,
0.99764266
],
[
4.30949593,
10.49049776,
4.0144615
],
[
7.643987,
2.25806531,
5.23437206
],
[
5.46711106,
8.48848461,
10.70548834
],
[
6.58955247,
2.22613354,
8.37124245
],
[
4.01688773,
3.15551158,
7.20085268
]
] |
[
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_11"
] | 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_3716284518086652791937442
|
3716284518086652791937442146011229256756336398577320997649411594040898392749286607124122996855695666347039097957776547711451407338751444376609353562487875
| 2025-04-16T17:47:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.881109
|
[
[
-0.14146706,
-0.43130686,
-0.57699897
],
[
-1.08397192,
0.23473257,
-1.18948507
],
[
0.24671072,
-1.27470813,
-0.46732572
],
[
-0.24363979,
0.41534682,
-1.09276409
],
[
0.01596569,
0.0312542,
0.10474008
],
[
-1.28671382,
0.09547959,
0.57166661
],
[
0.09648004,
0.04211117,
-1.0282325
],
[
0.47340138,
0.06605365,
1.75224917
],
[
0.4139676,
1.06032719,
1.40196987
],
[
1.05274296,
-1.04967984,
-0.43223576
],
[
-1.03327573,
0.77840742,
-0.00183457
],
[
0.98118752,
-0.20742215,
-0.18117239
],
[
1.19883613,
-0.11658074,
0.43660513
],
[
-0.27359114,
0.39860727,
0.03379629
],
[
0.97253474,
0.69436787,
0.22293712
],
[
-0.52962405,
-0.76938358,
0.72744078
],
[
0.85900588,
1.47331836,
1.37511214
],
[
-0.27715645,
-0.19352145,
1.08005426
],
[
0.12325347,
-0.23402789,
0.21911311
],
[
-0.81878747,
-0.88233019,
-0.66739499
],
[
0.60128621,
-1.49128013,
-0.18900179
],
[
1.10443289,
-1.11790702,
-1.13717653
],
[
0.15622405,
-0.03523754,
1.12879001
],
[
0.25225355,
-0.64133569,
1.06960947
],
[
-0.23406022,
0.8013401,
-0.24225915
],
[
0.39922444,
0.34816478,
-0.07986378
],
[
0.30521402,
-0.04445963,
1.19991444
],
[
0.97340906,
0.71075991,
0.04554486
],
[
0.32041045,
0.34896192,
0.680376
],
[
0.38221787,
-1.04281093,
-0.0579176
],
[
0.74085615,
1.15513422,
0.46858227
],
[
0.33503163,
1.5679904,
-0.12318227
],
[
-0.4700012,
-0.49403655,
0.2679212
],
[
0.65222515,
0.58661268,
-0.29709363
],
[
-0.36709308,
0.66536903,
-0.26866741
],
[
0.01441793,
0.77665453,
0.15476062
],
[
-0.45957321,
-0.83082082,
1.41801565
],
[
0.24587516,
0.22486359,
0.67524512
],
[
-0.10362066,
0.29930378,
-0.33519327
],
[
0.24601436,
1.05830932,
-0.12855208
],
[
0.2380876,
-0.67728378,
-0.72104302
],
[
0.19114999,
-0.50293896,
-0.08564172
],
[
0.62584079,
0.25427964,
-1.22529678
],
[
0.39456612,
-0.36789043,
-0.40435231
],
[
0.12459485,
0.11716657,
0.95895038
],
[
0.35423848,
0.03322302,
-0.41136924
],
[
-0.43553367,
-0.18419634,
-0.09306049
],
[
0.57949031,
0.15977163,
-0.02057826
],
[
-0.2083187,
0.51706895,
-0.08820514
],
[
-0.38293432,
1.10173109,
-0.23010996
],
[
-0.32670357,
-0.13008426,
-0.60929806
],
[
0.28599558,
-0.01125061,
0.65303107
],
[
0.73327991,
0.59996876,
-0.60718775
],
[
-1.25759901,
-0.72435354,
-0.79533738
],
[
-0.36099483,
-0.15617396,
-0.39588763
],
[
-0.03235184,
-0.30741,
0.02258984
],
[
-0.05282615,
0.01485328,
-0.50441646
],
[
0.60143196,
-0.71982833,
0.87919057
],
[
-0.4822972,
-0.3207314,
-0.8141314
],
[
0.69653056,
-0.41952432,
-0.33364893
],
[
-0.14215919,
0.25117474,
0.5701918
],
[
-0.33117023,
-0.14281852,
-0.79294677
],
[
0.00168753,
0.16040222,
0.12630397
],
[
0.24040658,
-0.24242751,
-0.51201213
],
[
0.16917968,
0.23185244,
0.13543662
],
[
1.06877843,
0.00970379,
0.25145702
],
[
-0.54560575,
-0.73525555,
-0.30353477
],
[
0.00649991,
-0.41827555,
0.73545235
],
[
-1.12164007,
-0.28738123,
-0.09862862
],
[
0.56876633,
-1.06000321,
-0.88752993
],
[
-0.02682275,
0.12970907,
0.57380794
],
[
0.26885324,
-0.23249445,
-1.30304348
],
[
-0.38522938,
-0.20392122,
0.18512372
],
[
-0.5236676,
0.27126469,
0.93071024
],
[
0.37307815,
-0.15550895,
0.23833883
],
[
0.01608052,
0.67436496,
-0.35220839
],
[
-0.62871501,
0.43850859,
0.34588007
],
[
-0.06787916,
0.55056399,
-0.28427614
],
[
-0.16474112,
0.86042533,
1.00173788
],
[
0.04791646,
-0.05945661,
0.27609755
],
[
-0.4747823,
-0.45665877,
-0.74822617
],
[
-0.70164653,
-0.67500481,
0.72779992
],
[
0.16343415,
-0.09690675,
-0.29420129
],
[
-0.89932769,
0.51506464,
0.00001189
],
[
-0.5968,
0.35292014,
0.05339537
],
[
-0.51269375,
0.51956233,
0.32548888
],
[
0.21130933,
-0.26810496,
0.73419678
],
[
0.30053715,
-0.27869002,
-1.75147898
],
[
-0.42301675,
-1.30992779,
-0.31587036
],
[
-0.37214031,
-0.34126563,
-0.38903922
],
[
-0.44777878,
-0.40174394,
-0.30465541
],
[
0.0271556,
0.10992038,
-0.64783669
],
[
0.15925212,
-1.0777748,
-0.25933975
],
[
-1.54292281,
1.1029691,
0.04444653
],
[
-0.72693904,
0.42660033,
0.34766553
],
[
-0.05013897,
0.565999,
-0.01710501
]
] |
[
[
0.05336849078930212,
0.0011814760279393037,
0.0009912013752934672
],
[
0.0011814760279393037,
0.02791191942226099,
0.0073953438504699475
],
[
0.0009912013752934672,
0.0073953438504699475,
0.034463172850711966
]
] | true
| null | null | null | null | null | 2.190774
| 0.985622
| null |
CO_5732726897417246506762182
|
573272689741724650676218259469760889950923356904214472514331283762082643477978264518639996452370018636021991273199837162689292053648070856224467144335539
|
7376906314369512470880613729177229195412206281056685495041129475713319048337270076684690164870442831316189683270356379492869709071248444747291127333358065
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24512914,
1.44666733,
8.47882515
],
[
1.08078072,
10.30673867,
6.49836975
],
[
1.89433902,
5.66550442,
4.19544349
],
[
2.40384865,
7.01355209,
1.13574683
],
[
11.30462968,
5.05776871,
10.2793999
],
[
9.28777357,
8.58389359,
4.76243824
],
[
7.5203211,
0.55796555,
8.31624042
],
[
5.9181763,
2.62435231,
6.07656025
],
[
9.64664673,
2.33635172,
11.29350202
],
[
9.61755958,
0.72196035,
5.31480677
],
[
1.44598393,
9.77761929,
9.75159372
],
[
6.02070534,
6.48936956,
4.42129696
],
[
4.4224579,
10.66821084,
6.03702397
],
[
6.02877311,
2.70043127,
10.07723006
],
[
5.1752727,
6.41518343,
9.62853123
],
[
10.87158965,
6.13244111,
7.1486196
],
[
7.22734457,
4.7779791,
1.13462203
],
[
3.92292088,
1.044449,
2.9667446
],
[
8.35444299,
8.04505889,
8.37351629
],
[
10.21529639,
5.97872969,
2.05219921
],
[
2.37333863,
2.15437704,
5.96428259
],
[
4.2501497,
9.73361803,
0.22296806
],
[
0.71638372,
2.68017301,
3.02800836
],
[
9.23312786,
10.41163774,
10.98041814
],
[
2.98155187,
7.51546072,
6.86741753
],
[
2.56758208,
1.21879867,
11.20205294
],
[
2.86485953,
4.11624506,
8.54551666
],
[
3.58512386,
4.18163957,
0.63428889
],
[
7.16178975,
8.07416575,
0.51492595
],
[
7.39902953,
11.13229168,
2.27792919
],
[
3.59523922,
8.49826518,
3.76062778
],
[
8.6903379,
3.80970762,
4.73597321
],
[
1.02960944,
5.25454149,
8.39513896
],
[
7.69366289,
7.33735508,
5.07922337
],
[
6.06468699,
0.26629827,
6.80194371
],
[
10.63928015,
10.04544025,
5.41932075
],
[
3.72833278,
8.5728006,
1.70276039
],
[
0.28115142,
4.76376969,
3.07825605
],
[
10.30818081,
2.2971483,
4.24072114
],
[
3.58280198,
6.06244499,
8.14531534
],
[
9.77025791,
7.88633777,
6.84179677
],
[
7.99565672,
9.97469989,
8.11559509
],
[
1.23587072,
6.42827563,
6.04913911
],
[
8.29075188,
8.70178471,
10.33311489
],
[
9.30117722,
1.11496085,
7.18590719
],
[
1.70223969,
8.65872652,
8.02088276
],
[
3.81965667,
6.16609271,
11.29873786
],
[
2.77924586,
0.14606771,
6.7342987
],
[
10.05764138,
4.40294218,
0.49855622
],
[
2.02845916,
3.68602461,
4.75901661
],
[
2.0312784,
4.17074246,
10.6120268
],
[
3.89552897,
2.2793472,
10.24547345
],
[
8.62946025,
0.70880629,
1.01720098
],
[
5.57403903,
3.70513111,
0.81549566
],
[
8.54709498,
9.51349788,
1.39444864
],
[
11.05382944,
9.86055693,
10.83543399
],
[
2.92018287,
5.23629763,
2.26521709
],
[
2.31770045,
8.48980767,
10.92438026
],
[
6.75319957,
4.43412213,
5.45757419
],
[
10.10820211,
7.43986327,
3.48170964
],
[
8.48948354,
10.59071229,
4.01869173
],
[
0.92060262,
0.93301698,
10.25208469
],
[
3.17069771,
10.82097193,
10.11082626
],
[
10.06099527,
6.34406387,
9.10524747
],
[
9.864007,
4.78944778,
6.06090179
],
[
8.43239234,
6.62437237,
1.22171116
],
[
6.10579786,
10.0157404,
1.14851082
],
[
6.1768721,
5.86079167,
2.58933811
],
[
5.56594214,
8.3240245,
3.85674656
],
[
2.30837351,
9.09150971,
5.44734779
],
[
9.40065453,
0.81059528,
9.74424209
],
[
6.50760186,
6.11261032,
11.17681478
],
[
4.52537282,
8.82533029,
6.7608435
],
[
0.3297228,
10.77443682,
8.25197977
],
[
4.8539084,
4.39669665,
9.48585842
],
[
1.94461527,
1.22785937,
3.91707041
],
[
1.62482679,
2.55292583,
7.87544713
],
[
0.48350808,
6.29803349,
0.6751215
],
[
3.42408097,
11.27907656,
1.24897176
],
[
5.86850358,
1.07133947,
2.56163044
],
[
4.4384686,
1.76252106,
4.99087553
],
[
6.71211805,
7.08208896,
8.29133252
],
[
6.49778322,
0.7764351,
10.03660161
],
[
3.85370752,
6.52841085,
4.9534155
],
[
0.43572955,
1.00270686,
6.22033656
],
[
1.94999046,
7.3828822,
3.11009832
],
[
8.65760875,
4.5204132,
2.82614306
],
[
10.72856403,
3.12243303,
9.79943683
],
[
2.92154309,
2.57305573,
1.74118989
],
[
7.81923499,
3.24746346,
11.06336258
],
[
11.28051677,
2.1447101,
1.35664872
],
[
4.03156856,
10.54335544,
4.06071995
],
[
7.79852004,
2.10373564,
5.22158949
],
[
5.5218132,
8.27107993,
10.58689434
],
[
6.76369379,
2.52988912,
8.04708529
],
[
3.96255165,
3.14662887,
7.03656003
]
] |
[
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_2168"
] | 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_3712429762040948267505617
|
371242976204094826750561701453030860211176797470688495066325159717555247344855489399693798528241282410561663134062919875121143012007337007865953182482210
| 2025-04-16T20:15:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.364955
|
[
[
-0.51358609,
1.64684596,
0.34002907
],
[
-0.20403739,
-1.60799359,
0.88476587
],
[
0.72739159,
0.80107923,
-0.23439592
],
[
0.24285771,
-0.08154804,
-0.58454121
],
[
-0.59108941,
-0.07148003,
1.09276616
],
[
-0.06585936,
0.11375427,
0.18507176
],
[
-1.42481671,
-0.25208121,
-0.49406949
],
[
0.57830319,
-0.35881913,
0.67256006
],
[
-0.73387824,
0.05041631,
0.17619323
],
[
-1.89356414,
-2.69708628,
1.95675994
],
[
-1.65418862,
-0.23100292,
0.16643683
],
[
-1.28128051,
0.31870435,
-0.96014892
],
[
0.05101969,
0.79181237,
0.96800381
],
[
-0.44787166,
-0.7863171,
-0.68006873
],
[
-1.16776916,
0.34224498,
0.57833025
],
[
-0.9053327,
0.62773579,
1.04707963
],
[
1.2179805,
0.19180075,
-0.05795715
],
[
0.18655946,
-0.7565402,
-1.15560777
],
[
0.50071629,
0.08330302,
0.69919935
],
[
-0.14581409,
0.61363256,
-1.02355558
],
[
0.15520699,
1.065793,
0.28317597
],
[
-0.15480989,
0.45762,
0.31155919
],
[
-0.04104057,
-0.48704057,
-0.82181505
],
[
1.83597688,
-0.13591258,
0.42824927
],
[
0.23988282,
0.77403194,
0.56439599
],
[
-0.47320093,
-0.73632002,
-0.14219962
],
[
0.48779663,
-1.09731128,
0.26338341
],
[
0.10876193,
0.43169912,
-0.53727814
],
[
0.42694723,
0.47999602,
0.41042325
],
[
0.60627195,
0.95076576,
0.86857122
],
[
0.10510409,
-0.33302446,
-0.98240895
],
[
0.86538885,
-0.28785566,
0.35168675
],
[
-0.12412406,
0.29927147,
-0.41573582
],
[
0.68698624,
0.59221922,
-0.22637813
],
[
-0.19158082,
0.43402333,
-0.00716364
],
[
-0.22203268,
0.3716749,
-0.42524585
],
[
-0.35099222,
0.3720766,
0.11873499
],
[
0.43948212,
-1.1653645,
0.94144121
],
[
0.63739712,
1.20873494,
-1.22738104
],
[
0.2290802,
1.12187683,
-0.28473168
],
[
0.49611633,
0.21541153,
-0.10369417
],
[
0.01603632,
-1.26264856,
0.1584404
],
[
-0.1418686,
0.04925123,
-0.01861128
],
[
-0.52897998,
-0.53596732,
0.13660693
],
[
1.76685957,
1.01620142,
-0.65379546
],
[
0.7896616,
-0.31837887,
-0.26044317
],
[
0.22108339,
0.01935771,
0.36550173
],
[
0.2845954,
0.22325432,
-0.85479201
],
[
-0.05592428,
0.50853602,
0.09194379
],
[
-0.41134184,
1.15635512,
0.4139496
],
[
0.01613505,
0.189966,
0.13121359
],
[
0.53714963,
0.3242021,
0.26162379
],
[
-0.20575994,
0.12011615,
-0.29953133
],
[
-0.57257943,
-0.56449629,
-0.29135976
],
[
0.57833452,
-1.06197991,
-0.84294848
],
[
-0.21519494,
-0.07840497,
-0.42209722
],
[
-0.14886118,
-0.20988618,
-0.6414972
],
[
-0.2565538,
0.01624362,
0.22916398
],
[
-1.26636477,
0.51860781,
0.02452886
],
[
0.10960464,
-0.47515044,
-0.46192079
],
[
0.33498642,
-0.43308739,
0.62528665
],
[
-0.14237768,
0.19262756,
-0.02973295
],
[
0.65876185,
0.34404039,
-0.30725866
],
[
0.27190212,
-0.08977173,
-0.18334661
],
[
-0.99143969,
-0.97185356,
-1.16094744
],
[
-0.02777198,
-0.46942895,
0.17634449
],
[
-0.76088028,
-0.92205251,
-0.28647641
],
[
-0.00400021,
0.8314501,
0.92745386
],
[
1.01063806,
-0.32123978,
0.39863962
],
[
0.7201408,
0.26086445,
0.63508254
],
[
0.25199019,
0.28160991,
-0.70767432
],
[
-0.23079339,
0.33251549,
-0.75286204
],
[
-0.89407245,
0.00125959,
-0.39397487
],
[
0.07659979,
-0.0501608,
-0.33485237
],
[
0.4979307,
0.19554356,
0.49847875
],
[
-0.15592718,
-0.91930664,
-0.58237312
],
[
0.17193212,
0.13953863,
0.3065242
],
[
0.32185356,
0.81672823,
-0.13193189
],
[
0.02062164,
-0.42834116,
0.216208
],
[
-0.19474679,
0.28869411,
0.63108155
],
[
-0.24075991,
-0.01967963,
-0.30354113
],
[
-1.09885055,
-0.76833269,
0.15225131
],
[
-0.52223722,
-0.31586724,
-0.05991285
],
[
0.39375324,
-0.31932521,
-0.14695862
],
[
-1.04882536,
-0.92937247,
0.09397344
],
[
-0.10012218,
-0.14887459,
0.07100372
],
[
0.73326706,
-0.0705526,
0.29210757
],
[
0.38573843,
-0.23791465,
0.12743697
],
[
-0.476718,
-0.0214459,
0.57555662
],
[
-0.33645468,
1.01996951,
0.38283117
],
[
0.86064634,
0.33717419,
-0.10727003
],
[
-0.1726632,
-0.27917828,
-0.09654645
],
[
0.57208665,
0.57617646,
-0.61922322
],
[
0.6228285,
-0.39572724,
0.50703933
],
[
-0.21864283,
0.31467625,
-0.27727751
],
[
0.9258196,
-0.81139977,
-0.20236247
]
] |
[
[
0.03707787306267002,
0.000187164864414429,
0.004610071819867115
],
[
0.000187164864414429,
0.03742118089955842,
0.004218322837981085
],
[
0.004610071819867115,
0.004218322837981085,
0.034621652132398914
]
] | true
| null | null | null | null | null | 3.832593
| 0.962595
| null |
CO_9591721533051066733547244
|
9591721533051066733547244075054627396328611594723966560017194948906868417436249854159533958304492296263050551671029128718951265227634743329726892214616049
|
5197416506715269223059337002606303342790943985772763950521507526377801291877428216769293091337649540475060700697416961042739426588408186593880317578607855
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04933861,
1.40880295,
8.27850735
],
[
1.07756709,
10.40429993,
6.21589504
],
[
1.9775999,
5.58250503,
3.96324128
],
[
2.15491111,
7.2641672,
0.77294855
],
[
11.17991953,
5.00048288,
10.09931283
],
[
9.13347063,
8.58337153,
4.73133319
],
[
7.88376846,
0.48793409,
8.37194148
],
[
5.66809073,
2.6187733,
6.73035421
],
[
9.834737,
2.27935128,
0.06100657
],
[
9.80081451,
0.86253731,
5.06997812
],
[
1.38034765,
9.91318666,
9.62030326
],
[
5.81610599,
6.37467745,
4.47166225
],
[
4.67721577,
10.61073421,
6.04922522
],
[
5.90819417,
2.39433557,
10.61620287
],
[
5.26693194,
6.39924751,
9.65959222
],
[
10.89767209,
6.07119367,
6.89527418
],
[
7.16457466,
4.65655872,
1.36877214
],
[
4.188001,
1.11697841,
3.19345867
],
[
8.498878,
7.95471229,
8.36085744
],
[
10.14565511,
5.80098784,
2.09936402
],
[
2.50236091,
2.03792885,
5.97621045
],
[
4.65486767,
10.11944805,
0.11590867
],
[
1.02085476,
2.70074056,
3.02787886
],
[
9.30080006,
10.30586177,
11.24768112
],
[
2.87015553,
7.5617484,
6.64269079
],
[
2.31588896,
1.27214387,
0.16820124
],
[
2.71636254,
4.38247206,
8.57778946
],
[
3.49148149,
4.24430195,
0.57629224
],
[
7.14449643,
8.03175007,
0.53437856
],
[
7.48660028,
11.06262378,
2.30328348
],
[
3.43559225,
8.63397168,
3.4400025
],
[
8.2614983,
4.05873116,
4.7645963
],
[
0.83544496,
5.20000522,
8.28612013
],
[
7.36190338,
7.41341693,
4.93933786
],
[
6.1523452,
0.35672973,
6.92031702
],
[
10.5965955,
10.08638389,
5.35176921
],
[
3.43936306,
8.81490246,
1.38887812
],
[
0.35365262,
4.80107496,
2.95150386
],
[
10.77306368,
1.79374496,
3.8067872
],
[
3.48959365,
6.21332742,
8.08228621
],
[
9.5374728,
7.6778508,
6.55809167
],
[
8.1246823,
9.92862827,
8.02842666
],
[
1.23556505,
6.42313349,
5.81605943
],
[
8.40945521,
8.65792247,
10.38738842
],
[
9.31510679,
1.01663156,
7.23721657
],
[
1.60360903,
8.86295041,
7.64256197
],
[
3.5525037,
6.20084894,
11.15092506
],
[
2.94668212,
0.05466701,
6.78734196
],
[
9.97909519,
4.26206635,
0.40360393
],
[
2.09507896,
3.627039,
4.64087114
],
[
1.79953005,
4.19515719,
10.46048227
],
[
3.72694548,
2.29737036,
10.64310512
],
[
8.99936036,
0.58324575,
1.27313362
],
[
5.42654425,
3.78244192,
0.89362231
],
[
8.50181575,
9.39589283,
1.5809872
],
[
11.18453972,
9.99263684,
11.02508943
],
[
3.09080704,
5.2079418,
2.32673316
],
[
1.81011106,
8.16298536,
10.40510229
],
[
6.70880438,
4.16055289,
5.99330334
],
[
10.02392498,
7.3458706,
3.58717972
],
[
8.39846056,
10.71254688,
4.07160549
],
[
1.034554,
0.89183247,
9.93380463
],
[
2.93455384,
10.72227636,
10.52565336
],
[
9.96772066,
6.41888819,
8.88318623
],
[
9.80914116,
4.8059964,
5.97078382
],
[
8.31806856,
6.57907196,
1.39847799
],
[
6.18189415,
9.77266941,
1.41418834
],
[
6.39896903,
4.85234718,
3.27581567
],
[
5.11834454,
7.63495157,
3.15085615
],
[
2.1689269,
9.0960498,
5.03657464
],
[
9.02161363,
0.62214202,
10.06772865
],
[
6.40920607,
6.07358239,
0.01012193
],
[
4.62963268,
8.74594537,
6.63853556
],
[
0.17584472,
10.75018478,
8.07851778
],
[
4.64686493,
4.43092969,
9.57238742
],
[
2.2482563,
1.3190362,
4.02425828
],
[
1.57814428,
2.685699,
7.75129666
],
[
0.2304212,
6.18472597,
0.54866139
],
[
3.59705172,
0.25099907,
1.45281814
],
[
6.05853879,
1.12615116,
2.50613773
],
[
4.58527148,
1.70565249,
5.25103454
],
[
6.87230714,
6.98611429,
8.51206458
],
[
5.95185996,
0.42526875,
10.78162236
],
[
3.69020533,
6.58428264,
4.98058071
],
[
0.57568361,
1.15262718,
6.11837411
],
[
1.86271507,
7.43338062,
2.89200956
],
[
8.77683709,
4.37372927,
2.78892367
],
[
10.48621293,
3.00985989,
9.53688525
],
[
2.75097908,
2.64984913,
1.73877908
],
[
7.72832758,
2.85868198,
0.14842618
],
[
0.23575029,
1.93544536,
1.14947428
],
[
4.40866587,
10.55053283,
4.03501614
],
[
8.21572714,
2.14344708,
5.07478661
],
[
5.32951015,
8.44231601,
10.48750438
],
[
6.5586995,
2.25385639,
8.64618052
],
[
3.84969879,
3.42299401,
7.07472577
]
] |
[
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_204"
] | 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_3717524119435954334545483
|
3717524119435954334545483978891441477413383756976398283230322017843476475990896909545731424772316514815286123207638455224031090976098954262249832243174422
| 2025-04-16T21:37:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.500974
|
[
[
0.35921426,
-0.04022192,
0.53290924
],
[
-0.29260454,
0.34741241,
-0.21362002
],
[
0.69142374,
0.09321955,
-1.00187983
],
[
-0.45223096,
-0.43175766,
-0.05783426
],
[
-0.57834401,
0.36136766,
0.68939247
],
[
1.5125451,
-0.32712928,
-1.18309006
],
[
0.04277021,
0.62024669,
-1.46996549
],
[
0.37440629,
-0.53297493,
0.23298652
],
[
0.56785893,
-0.13786883,
0.57317159
],
[
-0.43805168,
0.921428,
0.37575296
],
[
1.34671825,
0.73335515,
-0.60677578
],
[
-1.23754547,
0.26401451,
-1.20830881
],
[
0.11001506,
0.43906271,
1.05495306
],
[
-0.46702272,
0.20912008,
-0.85991299
],
[
0.05348178,
-0.59524542,
0.13995075
],
[
0.96027252,
0.4982025,
0.17228729
],
[
-0.33021255,
0.18458863,
-0.92139154
],
[
-0.01121027,
-0.67738171,
-0.05142207
],
[
0.2253186,
0.69270896,
-0.81948302
],
[
0.17404032,
0.44510633,
0.17690641
],
[
-0.54156599,
0.58822435,
-0.41179454
],
[
0.63715394,
1.42905613,
-0.66455384
],
[
0.09931262,
1.00500649,
-0.05932993
],
[
-0.86211334,
0.22709104,
0.48198914
],
[
0.18635113,
0.62733956,
-0.0883362
],
[
-0.28276207,
-0.71367586,
0.05292512
],
[
-0.17633266,
-0.53198839,
-0.47969069
],
[
0.61734122,
0.02978455,
1.38026914
],
[
-0.13085915,
0.27870515,
0.4773862
],
[
0.55972494,
-0.43322823,
-0.40787234
],
[
-0.18318297,
-0.11466965,
-0.06104149
],
[
0.88839553,
0.3759102,
-0.17518915
],
[
-0.7292273,
-0.18842933,
-0.70463805
],
[
0.42993913,
0.07451016,
0.72860609
],
[
0.16234629,
-0.12851251,
0.18305415
],
[
0.96901957,
-0.40303482,
0.03373684
],
[
0.36925537,
-0.74690375,
0.31588141
],
[
0.13871704,
-0.40511847,
-0.12707811
],
[
-0.42674383,
-0.63843048,
0.06301628
],
[
0.5161396,
-0.3755981,
-0.36171267
],
[
-0.68838138,
-0.42471251,
-0.03504268
],
[
0.6023352,
-0.85905144,
0.65380284
],
[
-0.75268203,
-0.04651281,
1.15750442
],
[
-0.59715881,
0.3228771,
0.36294987
],
[
-0.0751089,
0.09841035,
-0.26368017
],
[
-0.29722386,
0.24538024,
-0.59783935
],
[
-0.13584772,
1.13284906,
-0.57409507
],
[
0.90192723,
-0.18731223,
-0.27479398
],
[
-0.45960241,
0.65737554,
0.50932199
],
[
0.29726144,
-0.53628858,
-0.30245511
],
[
-0.61315616,
0.31051902,
-0.51946412
],
[
-0.06529087,
-0.95299683,
0.52215223
],
[
-0.02536529,
-0.32100757,
-0.37504121
],
[
0.33546079,
-0.42767785,
-0.30426468
],
[
0.64166661,
-0.02267603,
-0.17869376
],
[
-0.58216959,
0.27992218,
0.36014843
],
[
0.38316371,
-0.57228667,
-0.96543986
],
[
0.43869971,
-0.6633969,
0.27833568
],
[
-0.03063614,
-0.0510474,
-0.24034995
],
[
-0.29192282,
0.61896509,
0.17634648
],
[
-0.79812249,
-0.33666766,
-0.76414187
],
[
-0.72411492,
0.10944818,
0.12230509
],
[
0.17172851,
-0.52893648,
-0.64869519
],
[
0.47361783,
-0.08515921,
-0.10921315
],
[
-0.92969354,
-0.73968218,
-0.17510907
],
[
-0.45616852,
-0.15990895,
-0.24452258
],
[
0.21859577,
-0.63251002,
0.44805874
],
[
-0.23765688,
0.27885287,
0.79991485
],
[
0.73671569,
-0.92931474,
0.30985112
],
[
-0.08025016,
0.14254422,
0.54889154
],
[
0.24917209,
-0.03095515,
0.22880371
],
[
0.15838306,
0.25593442,
0.63742373
],
[
-0.6128989,
-0.36277552,
-0.57793063
],
[
-0.50864988,
-0.04875561,
1.1033897
],
[
0.37076643,
1.45236758,
0.15532446
],
[
0.27582369,
-0.6428795,
0.19208023
],
[
-0.04884619,
0.43260078,
0.32045996
],
[
-0.15508035,
-0.88880389,
0.3187722
],
[
-0.04447668,
0.47282901,
-0.16132823
],
[
-0.67262414,
0.62071942,
0.30114321
],
[
0.12117279,
0.78133272,
0.15892768
],
[
-0.42957511,
-0.37723761,
0.1039823
],
[
-0.53461786,
-0.3823284,
1.53276207
],
[
0.96188404,
-0.35700648,
0.62140854
],
[
-1.12803576,
0.0164867,
0.20490766
],
[
-0.79537426,
-0.22785913,
0.22766501
],
[
-0.03249199,
-0.26935317,
0.83607905
],
[
0.50515656,
-0.65253348,
-1.15626916
],
[
0.44882528,
0.81176332,
-0.55597451
],
[
-0.1621148,
0.6578481,
0.6224558
],
[
-0.10111927,
-0.67535344,
-0.04472137
],
[
-0.41865656,
-0.03437089,
-0.29073895
],
[
-0.05401067,
0.31439554,
-0.47172427
],
[
0.126275,
-0.23640332,
0.05666211
],
[
0.13650987,
0.57650493,
0.35265378
],
[
0.26381468,
0.04270704,
-0.04219875
]
] |
[
[
0.03605030167096045,
-0.0026386517410852484,
0.0010145046487998286
],
[
-0.0026386517410852484,
0.03368840815630506,
0.007286656245283791
],
[
0.0010145046487998286,
0.007286656245283791,
0.029155400680279355
]
] | true
| null | null | null | null | null | 1.94795
| 0.880411
| null |
CO_9439803009241850056478941
|
9439803009241850056478941665733126575070608308835123475947462174414693230831992093795011332167635790117749828813296273862735068359665308749637778939610710
|
6586851255943015656666766918917417539975291977104342583563074506319878661281991699551627731984535944498564379914475403454278839763362272861854112517531044
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24930623,
1.42751914,
8.44303895
],
[
1.03160832,
10.25739587,
6.45319351
],
[
1.74137592,
5.68598576,
4.18446232
],
[
2.3207422,
7.08784131,
1.03578949
],
[
0.05393784,
5.02523568,
10.17733492
],
[
9.14711515,
8.57653165,
4.87003941
],
[
7.49873309,
0.35322096,
8.08304382
],
[
5.80726939,
2.64145585,
6.22200914
],
[
9.66100445,
2.43757605,
0.04114043
],
[
9.73062646,
0.68811785,
5.36818731
],
[
1.42346158,
9.92089993,
9.76568803
],
[
5.95574679,
6.4942237,
4.49870091
],
[
4.43075838,
10.62874298,
5.96835046
],
[
6.08942473,
2.67328679,
10.08841822
],
[
5.28272273,
6.46982449,
9.56128015
],
[
10.85891777,
6.02156887,
7.06706031
],
[
7.20014107,
4.90604676,
1.27508762
],
[
3.94991444,
1.06037665,
3.00664309
],
[
8.47732466,
7.89886384,
8.34412913
],
[
10.19500551,
5.96830027,
1.95530447
],
[
2.41799892,
2.08811026,
5.98803748
],
[
4.20940852,
9.57164918,
0.19200179
],
[
0.59049462,
2.76893834,
3.2061217
],
[
9.57254229,
10.40100518,
11.1884832
],
[
2.91366509,
7.56900384,
6.85385017
],
[
2.71090782,
1.22952946,
11.25464495
],
[
2.94784306,
4.20940773,
8.63139206
],
[
3.53074722,
4.18107694,
0.65490663
],
[
7.28808705,
8.14861314,
0.28750311
],
[
7.46058004,
11.04009259,
2.30927409
],
[
3.43239867,
8.55158692,
3.7304539
],
[
8.56044811,
3.81868289,
4.73368022
],
[
1.10828559,
5.32898106,
8.43756621
],
[
7.5664181,
7.42373067,
4.94733958
],
[
5.95656523,
0.41812626,
6.68863653
],
[
10.50998391,
10.13880776,
5.52583167
],
[
3.52575463,
8.62375118,
1.72996661
],
[
0.11998369,
4.87904527,
3.16172663
],
[
10.2627296,
2.40946936,
4.28746879
],
[
3.54748165,
6.2874842,
8.29950362
],
[
9.86582948,
7.7986569,
6.71437988
],
[
7.85864348,
9.77591612,
7.65569519
],
[
1.18552729,
6.60200127,
5.90147042
],
[
8.65887109,
8.74815566,
10.18967722
],
[
9.39947773,
1.0099035,
7.36779509
],
[
1.75435755,
8.75712526,
8.00870157
],
[
3.81173652,
6.04932174,
0.02946136
],
[
2.74983321,
0.09769801,
6.73045923
],
[
10.07114349,
4.51654608,
0.37076511
],
[
1.72658927,
3.84505367,
5.01320687
],
[
2.01796663,
4.06223391,
10.57088999
],
[
4.02135825,
2.39683782,
10.40352272
],
[
8.83933622,
0.71013717,
1.22219765
],
[
5.49855725,
3.82383535,
0.82736665
],
[
8.50906893,
9.44849673,
1.36406584
],
[
0.01115655,
9.6919016,
11.10088334
],
[
2.70732417,
5.21363411,
2.27468928
],
[
2.43044024,
8.51162193,
10.81831765
],
[
6.61602555,
4.41113175,
5.33276932
],
[
10.03962184,
7.3778435,
3.57215141
],
[
8.52744206,
10.68068195,
4.16806914
],
[
1.15328407,
0.82296036,
10.07220767
],
[
3.25693531,
10.85863669,
10.24285553
],
[
9.92944819,
6.26209377,
8.89956197
],
[
9.8532684,
4.83653521,
5.92913345
],
[
8.44086741,
6.74080221,
1.29457774
],
[
6.14617672,
9.92365686,
0.96145086
],
[
6.15935718,
5.77160046,
2.69277849
],
[
5.34789756,
8.29340877,
3.84133395
],
[
2.26889682,
9.08308075,
5.33697825
],
[
9.65340254,
0.72838999,
10.00512665
],
[
6.72576177,
6.08666825,
10.93270578
],
[
4.49929038,
8.88093913,
6.90204234
],
[
0.24523879,
10.73107489,
8.20356475
],
[
4.91461984,
4.33177334,
9.34539419
],
[
1.9602522,
1.49086765,
3.93570741
],
[
1.60379948,
2.58155312,
7.87425775
],
[
0.39744643,
6.55127502,
0.44337371
],
[
3.51215044,
11.24502038,
1.35634849
],
[
5.9656845,
0.91114856,
2.62504681
],
[
4.35275884,
1.60654871,
5.03531094
],
[
6.80963308,
6.97046229,
8.290591
],
[
6.66812008,
0.76070935,
9.75158976
],
[
3.58464552,
6.6717751,
4.89164668
],
[
0.48621222,
0.99261529,
6.1454156
],
[
1.81372961,
7.45564534,
2.99961356
],
[
8.64550992,
4.45180892,
2.72709435
],
[
10.6611472,
3.15698963,
9.71600828
],
[
2.86604517,
2.36824429,
1.6993357
],
[
7.78814376,
3.10931556,
11.06857508
],
[
11.20403437,
2.38147528,
1.43286114
],
[
4.0362471,
10.5638634,
4.01009645
],
[
7.89075256,
2.06095004,
5.42467124
],
[
5.45002372,
8.31084994,
10.45239104
],
[
6.60414312,
2.54050004,
8.02416539
],
[
3.92086298,
3.29361609,
6.96965053
]
] |
[
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_3273"
] | 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_3720514086854044019245543
|
3720514086854044019245543934095693568791426268830218447050695324432636186889936464577428377605292168361663326597707497532418428035918211132916449718093736
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.575745
|
[
[
0.49690752,
0.40647679,
0.22990627
],
[
0.2658687,
-0.04616475,
1.59565575
],
[
0.55815525,
0.34559261,
0.68556526
],
[
-1.68398639,
-0.33136996,
-1.20996257
],
[
0.9099762,
0.08334537,
0.50911896
],
[
-0.05598671,
0.45465207,
0.70087613
],
[
-0.30316663,
0.90965382,
-0.50887971
],
[
-0.16625806,
-0.8817216,
-0.34806739
],
[
-0.2865731,
0.64714965,
-0.8934226
],
[
0.49339209,
-1.69050598,
-0.93619037
],
[
-0.599339,
-0.89008868,
-0.3313692
],
[
-0.45074952,
0.14535966,
-0.4457623
],
[
-0.65183619,
-0.72503607,
0.65354615
],
[
-0.69494986,
1.36014268,
0.5405027
],
[
0.72637151,
-0.432988,
0.48054466
],
[
1.21092848,
1.19310353,
-0.28094185
],
[
0.24309977,
-0.55294891,
0.38955729
],
[
-0.02336845,
0.85878918,
-0.57944164
],
[
-1.10204801,
-0.34142199,
0.19878791
],
[
-0.0908382,
0.5743655,
-1.15150089
],
[
-0.98940438,
-0.50868961,
0.8179403
],
[
-0.61791081,
0.95656416,
-0.78193183
],
[
-0.89409164,
-0.5078306,
0.01275169
],
[
0.63008946,
-0.52961342,
-0.0390716
],
[
-0.17579526,
-0.14755624,
0.772896
],
[
1.44156851,
0.83580888,
0.73462518
],
[
-1.05101956,
0.29903785,
-0.16116931
],
[
0.87893316,
-0.31229091,
0.36881122
],
[
1.09667467,
-2.01424703,
-0.84042304
],
[
0.85809686,
-0.29306321,
1.35522143
],
[
0.20831701,
-2.45889795,
-0.21334017
],
[
0.2326547,
0.821992,
-0.76353866
],
[
-0.85233842,
0.02773242,
-0.28343257
],
[
0.17180387,
0.44401078,
0.08075005
],
[
0.81635302,
-0.55584802,
0.50648142
],
[
-0.26984174,
0.23576169,
-0.31702644
],
[
0.67689603,
1.11119447,
0.26961626
],
[
-0.06547209,
-0.93771967,
0.78218868
],
[
0.46159152,
0.40950029,
-0.49082152
],
[
-0.36957903,
-0.40307273,
-0.01070882
],
[
0.51013347,
-1.13942957,
0.28704197
],
[
-0.30373109,
0.24556542,
0.70256563
],
[
-1.90448304,
-0.22077984,
0.42315408
],
[
0.12570174,
0.29217414,
-1.62269247
],
[
0.24899209,
-0.50013353,
0.86198312
],
[
0.14337929,
-0.53697674,
-0.02178229
],
[
0.2001159,
-0.17030205,
0.11657998
],
[
1.18072569,
0.21089478,
-0.61907677
],
[
-0.18741478,
-1.03445202,
0.06348051
],
[
-0.5117862,
-0.80703649,
-0.59384642
],
[
-0.88285106,
-0.91308364,
0.40863993
],
[
0.38915683,
-0.5261389,
0.26289137
],
[
-0.62785626,
0.7466019,
0.60579077
],
[
-0.5795359,
-0.01342162,
0.12890957
],
[
-0.27562405,
0.35423877,
-0.24892179
],
[
-0.03394244,
0.77879964,
-0.18115629
],
[
-0.10249066,
-0.07621554,
-0.01754001
],
[
1.18826941,
1.06790168,
0.13334593
],
[
-0.07226713,
0.41710931,
-0.22016118
],
[
0.45552348,
-0.24384361,
0.22413352
],
[
-0.47206661,
0.26185723,
-1.46889183
],
[
-1.39411619,
0.03812512,
-0.69802867
],
[
-0.03067267,
-0.6727667,
0.51528694
],
[
0.30980459,
0.88283357,
-0.93507074
],
[
0.5955783,
-0.80358436,
0.03406205
],
[
0.00591344,
-0.18554433,
0.44444688
],
[
-0.36970335,
1.46162157,
1.00643968
],
[
0.3546986,
-0.54135447,
-0.46656125
],
[
-0.81231962,
0.79078825,
0.01053973
],
[
0.7081277,
0.33846928,
-1.1816652
],
[
-0.26935396,
-1.1401102,
0.4010307
],
[
-0.13303266,
0.80847748,
-0.60072375
],
[
0.25101787,
1.31147909,
-0.57722958
],
[
-0.21305229,
0.29442017,
-0.87721821
],
[
0.24527514,
0.88020218,
-0.06544359
],
[
0.22785337,
1.08081561,
-0.39646679
],
[
1.10209699,
-0.18783209,
0.18485797
],
[
-0.39892198,
-0.75510966,
0.59445766
],
[
-0.06301222,
0.81997803,
1.27658704
],
[
-0.62561428,
-0.13511916,
0.29929408
],
[
-0.84653527,
-0.41732217,
0.12147588
],
[
-0.02282549,
0.76596253,
-0.16295183
],
[
0.35709918,
-1.23776651,
0.03669404
],
[
0.61580809,
0.41662299,
-0.22672624
],
[
-0.26643019,
-0.00056512,
0.42113332
],
[
-0.04911554,
1.21494697,
-0.45692847
],
[
-0.07028449,
0.3810429,
0.19439082
],
[
-0.23455928,
0.50460195,
0.56486783
],
[
-0.44995944,
-1.1627867,
-0.02287143
],
[
1.14160341,
-0.69455621,
-0.18790205
],
[
0.25055708,
-0.02885613,
0.13589348
],
[
-0.01431128,
0.21241266,
0.29500277
],
[
-0.25012845,
-0.0332942,
0.14926966
],
[
0.71345876,
0.33285035,
-0.1567806
],
[
-0.24129725,
0.23269312,
0.19568146
],
[
0.38637394,
-0.55455707,
-0.1871376
]
] |
[
[
0.028430778634914406,
-0.005088345962712478,
-0.0022191369939131246
],
[
-0.005088345962712478,
0.02237030549235187,
0.003623717819013628
],
[
-0.0022191369939131246,
0.003623717819013628,
0.028773923624588197
]
] | true
| null | null | null | null | null | 2.476911
| 1.063633
| null |
CO_2948109253149332416462158
|
2948109253149332416462158615750962712105609975685210586207371876709663426309639109745469312379155399306424589680252588849988415378346282538515075190679212
|
3496267694838932957880917535194565323967276548025115921159310794393331365937982390009174403323888629780108535305183772600097705016097931285245236038972609
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28128242,
1.51667467,
8.559757
],
[
0.89855237,
10.3561064,
6.39783505
],
[
1.9671715,
5.69409919,
4.10151234
],
[
2.28403185,
6.94944439,
1.11885787
],
[
10.95044027,
5.23062356,
10.24720539
],
[
9.09202827,
8.60688771,
4.81805716
],
[
7.53871372,
0.32125158,
7.88724402
],
[
5.81170616,
2.74966542,
6.24453648
],
[
9.69767492,
2.43796443,
0.21606417
],
[
9.73495515,
0.91926619,
5.46898803
],
[
1.42481591,
9.98355167,
9.75904007
],
[
5.96500938,
6.49549556,
4.69039929
],
[
4.40516289,
10.62707301,
6.05706651
],
[
6.35558818,
2.53063642,
9.92159149
],
[
5.22757897,
6.33867191,
9.51217674
],
[
10.85532075,
5.98036817,
7.16622266
],
[
7.16906683,
4.95439551,
1.31404916
],
[
4.03210649,
0.98050354,
2.90155131
],
[
8.4473657,
7.9018281,
8.27984333
],
[
10.08768769,
5.96688136,
2.17767886
],
[
2.52918453,
2.1803779,
5.85299308
],
[
4.08857727,
9.35453759,
0.19267329
],
[
0.72012825,
2.83480133,
3.26207688
],
[
9.32813068,
10.47103892,
10.98146352
],
[
2.82186695,
7.60166626,
6.83460296
],
[
2.97829587,
1.15487837,
11.01967493
],
[
2.95196996,
4.21438911,
8.58153931
],
[
3.70296954,
4.20605362,
0.63476518
],
[
7.13171251,
8.12280261,
0.39105804
],
[
7.41651579,
10.86287179,
2.19183083
],
[
3.50189244,
8.63243766,
3.77551164
],
[
8.57505767,
3.83974974,
4.84745712
],
[
1.06046684,
5.38089182,
8.70975437
],
[
7.66264145,
7.28362378,
5.27792251
],
[
5.80072896,
0.52636653,
6.69917336
],
[
10.4605797,
10.20340025,
5.47280156
],
[
3.73004853,
8.16154526,
1.80859845
],
[
0.32149697,
4.94536631,
3.03521146
],
[
10.32186827,
2.52989592,
4.39841739
],
[
3.7063104,
6.22864713,
8.11446825
],
[
9.91586746,
7.80085767,
6.77795838
],
[
8.02903347,
9.73245483,
7.46764038
],
[
1.34816278,
6.32134268,
6.03985772
],
[
8.31976312,
8.73305291,
10.201474
],
[
9.33468471,
1.24542674,
7.36198779
],
[
1.68090297,
8.9118645,
7.96317853
],
[
3.48650396,
6.0275025,
11.04779623
],
[
2.7098902,
0.14926502,
6.68217926
],
[
9.80693031,
4.67771416,
0.4995113
],
[
1.97506196,
3.80424009,
4.83253486
],
[
2.66101836,
3.45102185,
10.37599271
],
[
4.61397751,
1.7391815,
10.1873908
],
[
8.84880796,
0.56799776,
1.07555576
],
[
5.56427873,
3.8219858,
0.98461391
],
[
8.54490317,
9.40410631,
1.2734258
],
[
11.06419123,
9.67676906,
10.8828084
],
[
2.89030605,
5.19969321,
2.21670214
],
[
2.16213801,
8.4652571,
11.03972109
],
[
6.64951684,
4.37826665,
5.45271052
],
[
9.89269887,
7.55105749,
3.4271736
],
[
8.23327061,
10.38113474,
4.13676491
],
[
1.32862734,
0.82217454,
10.06491937
],
[
3.3559489,
10.65186354,
10.01073353
],
[
9.73563163,
6.14616448,
8.97629294
],
[
9.59591425,
4.9721411,
6.11341755
],
[
8.36886052,
6.74551643,
1.28840064
],
[
6.02733992,
9.5776322,
1.11440751
],
[
6.1898927,
5.81574764,
2.93500135
],
[
5.42901885,
8.26283677,
4.02144662
],
[
2.10163922,
9.01361554,
5.4227919
],
[
9.90181927,
0.99976537,
10.0808025
],
[
6.44371668,
6.09806566,
11.2111133
],
[
4.447889,
8.78844399,
6.8288574
],
[
0.15922982,
10.81115023,
8.30004891
],
[
5.01375239,
4.22484979,
9.4256848
],
[
1.95968164,
1.29154516,
3.94070046
],
[
1.44750073,
2.81956456,
7.67411613
],
[
0.37012873,
6.45987511,
0.45504179
],
[
3.51138864,
11.1018306,
1.1771176
],
[
5.97314875,
0.86323057,
2.42453041
],
[
4.51801496,
1.94622384,
4.80076895
],
[
6.89180439,
6.71401495,
8.40335028
],
[
7.1821332,
0.65780541,
9.75098046
],
[
3.67225875,
6.61584235,
4.99433433
],
[
0.38062568,
1.06272232,
6.11749063
],
[
1.75757661,
7.39042564,
3.13491049
],
[
8.72145859,
4.5025482,
2.95030463
],
[
10.79982623,
3.22220049,
9.79909366
],
[
3.19391139,
2.41667133,
1.58257278
],
[
7.72690221,
3.2172113,
11.29154563
],
[
11.1630598,
2.3578679,
1.58164908
],
[
4.005019,
10.57172555,
4.05036428
],
[
7.90599182,
2.00361866,
5.2792696
],
[
5.2272136,
8.17907389,
10.39992967
],
[
6.86574552,
2.4783954,
7.94613707
],
[
3.95899349,
3.34992249,
6.96461636
]
] |
[
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_3926"
] | 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_3722731365171406367790620
|
3722731365171406367790620848631969789058370821594038336550655185740303847967941389061901682237798771237952821710540825540275135370508605174127688069113004
| 2025-04-16T16:42:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.49169
|
[
[
0.32830681,
-0.56152439,
0.14212501
],
[
1.03339642,
-1.32624102,
-0.51248456
],
[
-0.14522108,
-0.25853799,
-0.25951371
],
[
0.40644316,
0.06728592,
0.03455639
],
[
0.933458,
0.00827644,
1.74994777
],
[
0.83115241,
0.03671212,
0.00334862
],
[
-0.5697343,
1.29067023,
-0.26812822
],
[
-1.24901207,
-0.56916826,
-1.08480765
],
[
0.46537801,
0.53484672,
0.48076997
],
[
-0.16403897,
0.039216,
0.58144845
],
[
1.06474024,
0.47979396,
-0.31199299
],
[
0.0361778,
-0.32274432,
-0.17034857
],
[
-1.13790473,
0.15469088,
-0.47187988
],
[
0.00136037,
-0.0961616,
-0.15610576
],
[
0.66941471,
-0.96798996,
0.19941697
],
[
0.39090144,
-0.23520424,
-0.19934731
],
[
0.58211036,
1.24998149,
0.37643175
],
[
-0.96798205,
-0.13114874,
1.78243772
],
[
-1.45265116,
0.57433289,
-0.26089284
],
[
-0.31255634,
0.46416398,
-0.03313247
],
[
1.29223029,
-0.90703133,
0.05228018
],
[
0.5181106,
-0.77806395,
-0.1643475
],
[
0.65968928,
-0.13737489,
-1.72847767
],
[
0.22110963,
0.33866991,
-0.12135937
],
[
0.26001182,
0.99670053,
-0.99145087
],
[
-0.29138357,
-0.65577333,
0.64210225
],
[
-0.27243813,
-0.44515883,
-0.3583824
],
[
0.04947373,
0.44334355,
1.04404118
],
[
0.06028109,
-0.2233068,
-0.53454084
],
[
0.29536733,
0.03608223,
0.14930595
],
[
-0.80392856,
1.7558185,
0.98725856
],
[
-0.27902482,
0.68618675,
-0.26680813
],
[
0.14656843,
-0.07610287,
-0.27582279
],
[
-0.37203864,
-0.30893424,
-0.26398124
],
[
0.8206888,
-0.66659763,
0.87511953
],
[
-0.81630589,
1.00569754,
0.28711128
],
[
-0.60006626,
0.16727355,
-0.37031128
],
[
0.96452536,
-0.08892173,
0.64747863
],
[
-1.15507996,
-0.65949449,
0.5213488
],
[
0.65319374,
-0.15040404,
0.72019832
],
[
-0.35972843,
-0.3283041,
0.06889752
],
[
0.62542054,
-0.88342147,
0.33629992
],
[
0.26504271,
0.3062885,
-0.65387772
],
[
0.42705975,
-0.3970546,
-0.48722412
],
[
0.41579992,
-0.65623162,
-1.2998927
],
[
-0.14094156,
0.2350034,
0.93283631
],
[
-0.32031554,
0.08907238,
-0.29919529
],
[
0.2449665,
0.03050777,
-0.29616794
],
[
-0.704864,
-0.31755859,
-0.08776058
],
[
-0.1735263,
1.12018937,
-0.7871591
],
[
-0.35533865,
0.49042832,
0.02570185
],
[
1.06463285,
0.37743013,
0.10545854
],
[
-0.38899507,
0.96541008,
0.16914477
],
[
-1.47431885,
-0.50046757,
-0.15594553
],
[
0.06174138,
-1.27003166,
-0.40563235
],
[
-0.01814925,
0.00786103,
-0.2081172
],
[
-0.50886672,
-0.05214026,
0.23155827
],
[
0.91961755,
0.25099426,
0.09445735
],
[
0.58549676,
0.34823898,
0.31870176
],
[
-0.6499387,
0.5350893,
0.21110369
],
[
0.78046987,
-0.20048683,
0.88790066
],
[
-0.76747955,
-0.33175461,
-0.77066264
],
[
-0.66685049,
-0.37037821,
0.69599407
],
[
-0.36497741,
0.28005939,
-0.43121421
],
[
0.04186411,
0.20624807,
0.01678196
],
[
0.86645231,
-0.87487438,
0.5423149
],
[
-0.90741355,
-0.75275905,
-0.07735087
],
[
0.17504573,
-0.09893892,
0.51399644
],
[
0.05702926,
-0.26096403,
-0.07401379
],
[
-0.50882683,
-0.16303709,
0.2834355
],
[
-0.3607628,
-0.20790966,
0.25247804
],
[
-0.50230859,
0.14559884,
0.02650855
],
[
0.15688132,
0.16663492,
0.36555532
],
[
-0.36838225,
0.36252622,
0.69697999
],
[
-0.40151831,
-0.12385974,
0.30643104
],
[
-0.11503254,
0.25321713,
0.09973883
],
[
0.06634742,
-0.19612831,
0.10371082
],
[
-0.56428361,
-0.75858519,
-0.17961974
],
[
0.0916886,
-0.5968852,
-0.26177314
],
[
0.20513615,
0.46539181,
-0.00773169
],
[
-0.97227132,
0.24031216,
-0.60228178
],
[
0.48608226,
0.53570178,
0.03543897
],
[
0.45924781,
-0.20580372,
0.26469119
],
[
-0.39111159,
-0.21764132,
-1.23511156
],
[
-1.41363395,
0.09178454,
-0.47690439
],
[
0.72614446,
0.53396045,
-0.18394886
],
[
-0.41963595,
0.48631406,
0.04897062
],
[
-0.51489189,
-0.82719769,
0.09382335
],
[
0.60918843,
1.00744792,
-0.71654518
],
[
0.52156325,
0.13372816,
-0.63771759
],
[
-0.36526618,
0.17919513,
0.15525535
],
[
0.51499209,
-0.44183286,
-0.53030789
],
[
1.19700926,
0.09223408,
-0.85986042
],
[
0.0369591,
0.20224645,
0.25157362
],
[
0.7464903,
-0.2394593,
1.1065349
],
[
0.26756333,
0.28093255,
-0.0125818
]
] |
[
[
0.03130790311679475,
0.00004888857382083702,
0.0012305031819872627
],
[
0.00004888857382083702,
0.035536437250951056,
0.005994932559435335
],
[
0.0012305031819872627,
0.005994932559435335,
0.038790830376096326
]
] | true
| null | null | null | null | null | 2.168843
| 0.91568
| null |
CO_9590454635747996486189542
|
9590454635747996486189542826236501919770110881602396071549264560378262161099830830917336242102552971820254131861795025783683215173817027438802346697749099
|
7042078505787894185283097065313829662286414354249312900349051813169341072384375003589863019315586148011950357482215697559585976899969750915162800590047221
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25240045,
1.5677944,
8.53797866
],
[
1.02650039,
10.36018991,
6.45719533
],
[
2.06331996,
5.52182656,
4.08050576
],
[
2.27296322,
6.98989542,
1.02863816
],
[
10.77824593,
5.31076654,
10.09576521
],
[
9.23617925,
8.5627701,
4.71993883
],
[
7.49915127,
0.43238711,
7.9422584
],
[
5.82317518,
2.69531699,
6.25820966
],
[
9.77846481,
2.35513056,
0.14240759
],
[
9.6559628,
0.6572923,
5.4395125
],
[
1.29260617,
9.96305912,
9.7604225
],
[
6.09838561,
6.46969352,
4.39823226
],
[
4.48330484,
10.60297959,
6.03016143
],
[
6.23628336,
2.69270191,
10.09112564
],
[
5.21157304,
6.52321172,
9.58237906
],
[
10.83133836,
6.06905,
7.03769049
],
[
7.44168891,
4.88666088,
1.12164573
],
[
3.96080543,
0.99780581,
2.96262461
],
[
8.35343262,
7.98091052,
8.27119435
],
[
10.2740945,
5.92887162,
2.10455114
],
[
2.36054167,
2.12430331,
6.06444715
],
[
4.08326315,
9.67062301,
0.23773035
],
[
0.58929765,
2.64966819,
3.36444391
],
[
9.30227641,
10.45373824,
11.07360869
],
[
2.79523582,
7.5272566,
6.84556691
],
[
2.81278631,
1.30728077,
11.12308676
],
[
2.92997284,
4.2451596,
8.64924833
],
[
3.81835094,
4.11247322,
0.58641791
],
[
7.16500009,
8.17404798,
0.48279364
],
[
7.4324397,
11.06904175,
2.26070057
],
[
3.56303814,
8.36054531,
3.75894126
],
[
8.59431701,
3.71303505,
4.83009787
],
[
0.82523114,
5.46734502,
8.65559934
],
[
7.74030099,
7.36922839,
5.09164781
],
[
5.83567281,
0.55914564,
6.72788369
],
[
10.66635052,
10.12154945,
5.29569801
],
[
3.77475188,
8.29681625,
1.77466044
],
[
0.27532724,
4.73479108,
3.06363424
],
[
10.24636451,
2.2748471,
4.37887504
],
[
3.50902745,
6.20953474,
8.17889567
],
[
9.86470049,
7.83725623,
6.67105398
],
[
7.86674048,
9.87286241,
7.5301897
],
[
1.22814453,
6.23180705,
6.03504118
],
[
8.18780342,
8.89886882,
10.17254501
],
[
9.37489793,
1.20789194,
7.49664879
],
[
1.62426507,
8.78501828,
7.87420427
],
[
3.60328977,
6.0122314,
11.14946547
],
[
2.81160067,
0.08539241,
6.7601388
],
[
9.79348485,
4.64494309,
0.48831249
],
[
1.79331194,
3.62888968,
4.91134061
],
[
2.53704871,
3.37506389,
10.46751192
],
[
4.54383965,
1.83050414,
10.52655429
],
[
8.87650712,
0.62956367,
1.1178194
],
[
5.77189978,
3.89111407,
0.73531348
],
[
8.53206894,
9.54184476,
1.39287474
],
[
11.06516217,
9.73273557,
10.96762935
],
[
3.07411997,
5.15572435,
2.22769407
],
[
2.16891976,
8.57252518,
11.05737945
],
[
6.58381734,
4.30332314,
5.14960379
],
[
10.2277163,
7.34735341,
3.57073295
],
[
8.34388283,
10.64417009,
4.0613655
],
[
1.1909563,
0.84001099,
10.08176744
],
[
3.29606678,
10.75000215,
10.03177828
],
[
9.67501921,
6.40268002,
8.88418924
],
[
9.74205254,
4.69781981,
6.11559611
],
[
8.45162357,
6.8628643,
1.32546753
],
[
6.13342882,
9.97025893,
1.06309246
],
[
6.29687901,
5.86913135,
2.57127019
],
[
5.49851035,
8.27767848,
3.94328258
],
[
2.21573947,
8.96669907,
5.29919363
],
[
9.90116906,
0.88349574,
10.07567123
],
[
6.80919701,
6.15783188,
10.91700687
],
[
4.4138505,
8.76501652,
6.72394791
],
[
0.14517608,
10.73629203,
8.21022483
],
[
4.93366322,
4.39807433,
9.51888973
],
[
1.9164423,
1.26371627,
3.97342643
],
[
1.48535106,
2.85526159,
7.86032807
],
[
0.36228551,
6.43249034,
0.5158978
],
[
3.3537342,
11.25338431,
1.31964494
],
[
5.88980653,
0.91290555,
2.62193277
],
[
4.40907079,
1.75535715,
5.03092425
],
[
6.68845141,
6.96478426,
8.24411253
],
[
6.94837159,
0.74822667,
9.75072917
],
[
3.80059594,
6.52123868,
5.03168288
],
[
0.48723165,
1.06845938,
6.35833797
],
[
1.72415172,
7.20730815,
3.069765
],
[
8.80114034,
4.40867233,
2.94533549
],
[
10.7028949,
3.34631867,
9.71563112
],
[
3.05301642,
2.37491967,
1.67540021
],
[
7.85133308,
3.01302978,
0.04850396
],
[
11.28492328,
2.22259476,
1.5115553
],
[
3.92765006,
10.50817209,
4.09459746
],
[
7.7753689,
1.94132471,
5.57622518
],
[
5.2819138,
8.27577852,
10.57072888
],
[
6.57353611,
2.74793573,
8.04903658
],
[
3.87186007,
3.25316291,
7.10510132
]
] |
[
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_3562"
] | 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_3743276867180585218947287
|
3743276867180585218947287687902489944782506102967035373142858032579465336029769847390439765414662231218201333273077596043677522242762908892613402586506551
| 2025-04-16T17:29:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.389446
|
[
[
0.33468511,
0.10424661,
0.62766119
],
[
0.91441693,
-0.29102569,
-0.89313647
],
[
0.17842422,
0.27140238,
0.21596307
],
[
0.08801318,
0.18073494,
0.61518868
],
[
-0.01250673,
-0.1477939,
1.23866531
],
[
-1.09978625,
0.15869376,
0.78334073
],
[
-1.5782528,
0.76312936,
0.78653868
],
[
0.8649464,
-1.37939477,
1.109617
],
[
-0.22550874,
1.66717571,
-0.73949236
],
[
-0.66636102,
-0.19493129,
-0.15466942
],
[
0.56541161,
-0.61073986,
-0.14691712
],
[
0.45213023,
0.64773984,
-1.19435727
],
[
0.23273966,
-0.02067028,
0.91007452
],
[
0.29109887,
0.56738285,
0.27448559
],
[
-0.62702197,
-0.27581921,
0.62767224
],
[
1.51893052,
0.2312792,
-1.30402032
],
[
0.30333297,
0.05128436,
0.09430007
],
[
0.05881701,
0.40870303,
0.94202307
],
[
-1.44860736,
0.03313803,
-1.11630489
],
[
-0.57261169,
-0.59269022,
-0.77422945
],
[
0.19970954,
-0.03271121,
-0.17000661
],
[
0.60734582,
0.23668931,
-0.56491494
],
[
0.55545744,
0.42728624,
0.5975617
],
[
0.69415775,
-0.59824412,
-0.78902968
],
[
-0.5135413,
-0.04876319,
0.20883329
],
[
-1.32192018,
0.67220286,
0.64708623
],
[
0.9940937,
-0.54293235,
0.05390584
],
[
-0.55680151,
-1.38766381,
-0.28800001
],
[
-0.06961237,
0.46352356,
-0.12588991
],
[
0.75127271,
-0.43770612,
-0.43858229
],
[
-1.14058609,
0.40510593,
-1.67636817
],
[
-1.25377942,
-1.86391211,
0.40987223
],
[
-1.74494104,
0.04062093,
0.21705361
],
[
0.06671895,
0.01444183,
0.57807252
],
[
0.00252524,
-0.53052355,
-0.07324055
],
[
-0.21924995,
-0.32453388,
-0.306668
],
[
-0.73528987,
-0.43996266,
1.87586254
],
[
-0.02800773,
0.00653716,
0.18359551
],
[
0.59230477,
0.64730429,
-0.40004663
],
[
-0.01527081,
-0.01433048,
-0.01039217
],
[
-0.33695723,
-0.09488426,
0.0243469
],
[
0.06861955,
-0.22087072,
-0.00892
],
[
-0.17167218,
0.04201035,
-0.52124939
],
[
-0.39926282,
0.06820856,
1.59701537
],
[
0.93480149,
0.29453825,
0.00311212
],
[
0.56511255,
0.29154487,
-0.10291614
],
[
-0.21773407,
0.61785199,
-0.50989802
],
[
-0.78268683,
0.55321244,
0.47968981
],
[
-0.11480149,
-0.02958974,
-0.54616602
],
[
-0.51154119,
-0.14693605,
-0.46021744
],
[
-0.05461473,
0.52907421,
-0.4161396
],
[
0.70209183,
0.116287,
-0.66295403
],
[
0.06630443,
0.15524425,
0.35745066
],
[
0.25135093,
-0.4218624,
0.02035463
],
[
-0.05267132,
0.11628712,
0.72087365
],
[
-0.20820453,
-0.57138891,
0.64092244
],
[
0.14409542,
0.11241936,
-0.24985233
],
[
-0.35908459,
0.4914062,
0.05200975
],
[
0.60972492,
0.19972673,
-0.508075
],
[
0.64387966,
0.00741088,
-0.28607328
],
[
-0.07326509,
-0.47202601,
-0.28692652
],
[
-0.14986511,
0.26136978,
-0.07942721
],
[
0.66149436,
-0.4860476,
-0.03035269
],
[
-0.10982362,
0.67477191,
-0.06172287
],
[
0.53715795,
0.17291118,
0.68017175
],
[
0.27611604,
-0.18104843,
0.46539623
],
[
0.45371764,
0.53095857,
-0.00503107
],
[
0.0397778,
0.23542119,
0.71738803
],
[
-0.01972932,
0.55287937,
0.08005192
],
[
0.07229992,
-1.51465256,
-0.23246299
],
[
0.06186639,
0.19841328,
0.00946553
],
[
-0.45990552,
0.06037446,
-0.60784181
],
[
-0.30238314,
0.01442556,
-0.41383959
],
[
-0.69749885,
0.2312897,
0.18416234
],
[
0.66888854,
-0.25168219,
0.03061932
],
[
0.22518126,
0.15669694,
-0.76040217
],
[
0.50057116,
0.46783252,
-0.54611916
],
[
-0.11128625,
-0.29184744,
-0.17805159
],
[
0.29963864,
-0.45718743,
0.00574645
],
[
-0.11173462,
0.33397071,
-0.29576982
],
[
-0.26365151,
-0.31259285,
0.31785878
],
[
1.38308352,
0.34365554,
-0.11129658
],
[
0.39619836,
-0.89121154,
-0.91323951
],
[
0.09625713,
-0.16058975,
0.12457399
],
[
-0.49086429,
0.28982038,
0.77419319
],
[
0.04598372,
1.38883591,
-0.43911242
],
[
-0.13009072,
0.12484916,
-0.16620897
],
[
-0.2780017,
-0.67579854,
0.08589098
],
[
-0.0063862,
-0.1751352,
0.58861375
],
[
0.97650721,
-0.21634481,
-0.04063582
],
[
-0.69373818,
-0.58113026,
-0.11617115
],
[
-0.01196693,
-0.1376505,
-0.59049185
],
[
0.76015904,
0.94350947,
0.00622377
],
[
0.00135606,
-0.27066665,
-0.14086847
],
[
-0.18132056,
-0.28527056,
-0.1468908
],
[
-0.60061378,
0.0533191,
0.70007925
]
] |
[
[
0.041979236306928895,
-0.00013885005380300704,
0.00038876615219175217
],
[
-0.00013885005380300704,
0.025212239833976736,
0.007716922054340341
],
[
0.00038876615219175217,
0.007716922054340341,
0.029827263561078673
]
] | true
| null | null | null | null | null | 2.283446
| 0.876985
| null |
CO_4044038446077802285849840
|
4044038446077802285849840533697919074221795232657102340511686796584755930151815025672184482882551035891116663168216473227771783577166121862589892309432423
|
3929341647823024860737160429785814221484596955332240780797187680565332776896527603187404733311182196195048575292537467362840217695451389115142939714528259
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18528022,
1.48504823,
8.41094176
],
[
0.9845798,
10.36986829,
6.47597565
],
[
1.88208736,
5.58920952,
4.20501424
],
[
2.33139753,
7.03497298,
1.0816719
],
[
11.32794227,
4.9556242,
10.21400403
],
[
9.3644965,
8.52618686,
4.70701737
],
[
7.55605745,
0.5121663,
8.13487357
],
[
5.75060408,
2.80124388,
6.16592039
],
[
9.67049226,
2.29906651,
0.12108322
],
[
9.62558476,
0.73007956,
5.28455551
],
[
1.33056515,
10.01489374,
9.7595124
],
[
6.06426927,
6.31042643,
4.56098716
],
[
4.56115245,
10.71717398,
5.99156301
],
[
6.05939258,
2.74253584,
10.09768013
],
[
5.24389829,
6.52317694,
9.55167541
],
[
10.8009107,
5.97855646,
7.20110352
],
[
7.26161261,
4.88819819,
1.22242277
],
[
3.84028268,
0.96428507,
2.97516325
],
[
8.39566692,
8.01239421,
8.29894552
],
[
10.30841103,
5.96355568,
2.02469491
],
[
2.40689019,
2.1063863,
5.98891892
],
[
4.11563949,
9.55249272,
0.22033892
],
[
0.74486723,
2.64418922,
3.03948009
],
[
9.28256333,
10.47825414,
11.11281868
],
[
2.8908382,
7.67987539,
6.86030178
],
[
2.66700309,
1.19422125,
11.20795145
],
[
2.81002315,
4.28293448,
8.58934435
],
[
3.64218321,
4.25898505,
0.63213707
],
[
7.23688677,
8.07646157,
0.38363673
],
[
7.31034203,
10.93452485,
2.34035252
],
[
3.62314356,
8.4323443,
3.87781624
],
[
8.78274999,
3.83319503,
4.64056876
],
[
1.1713623,
5.39581057,
8.45742566
],
[
7.80142607,
7.30376454,
4.78164852
],
[
6.01134316,
0.61018549,
6.77182909
],
[
10.58114765,
10.14410319,
5.46891008
],
[
3.73778491,
8.41077148,
1.74406114
],
[
0.24631113,
4.71607421,
3.15414263
],
[
10.26380715,
2.26874262,
4.15826534
],
[
3.64446861,
6.36575633,
8.19181861
],
[
9.81436884,
7.71991754,
6.75305115
],
[
7.90932826,
9.88346426,
7.80474903
],
[
1.20115244,
6.42254299,
6.05378661
],
[
8.50099765,
8.75275749,
10.11091622
],
[
9.25923919,
1.10225861,
7.24715406
],
[
1.54678578,
8.784704,
7.96420725
],
[
3.78491585,
6.14950681,
0.02369009
],
[
2.90442505,
0.14482758,
6.64738315
],
[
10.16057137,
4.38486305,
0.54447818
],
[
2.02185414,
3.70602965,
4.86305044
],
[
2.01160509,
3.96061566,
10.54613832
],
[
4.1512434,
2.22117584,
10.65233519
],
[
8.64405589,
0.6606898,
1.0970708
],
[
5.54754227,
3.8864097,
0.76437423
],
[
8.52753893,
9.41515885,
1.29061171
],
[
11.13140583,
10.00956285,
10.98602219
],
[
2.80244073,
5.13732312,
2.24378487
],
[
2.38621568,
8.49907491,
10.91010264
],
[
6.61640577,
4.4488076,
5.43633638
],
[
10.23079273,
7.42049212,
3.44965381
],
[
8.45036701,
10.60606723,
4.09046546
],
[
1.0529797,
0.86442323,
10.04820364
],
[
3.1618678,
10.83863788,
10.15187549
],
[
9.98255308,
6.00107655,
9.02453745
],
[
9.81093417,
4.75838827,
5.99794257
],
[
8.51100492,
6.67958298,
1.21785866
],
[
6.04691172,
9.60844881,
1.27886546
],
[
6.17151107,
5.56887819,
2.76302919
],
[
5.49865537,
8.07121259,
3.89097291
],
[
2.29153236,
9.23977944,
5.39169908
],
[
9.51184615,
0.81964998,
9.90257586
],
[
6.66996555,
6.15653736,
11.05964615
],
[
4.52095181,
8.93516553,
6.83816894
],
[
0.17770265,
10.79026658,
8.24091975
],
[
4.65119191,
4.4738347,
9.55801112
],
[
1.89707013,
1.24083205,
4.02109575
],
[
1.55361558,
2.6183225,
7.9097231
],
[
0.41462317,
6.43902409,
0.56925545
],
[
3.31017763,
11.21308509,
1.32707338
],
[
5.83257961,
0.8123917,
2.6477859
],
[
4.40220123,
1.85439986,
4.86590945
],
[
6.67718417,
7.00360905,
8.25946079
],
[
6.68276182,
0.87434486,
9.96513254
],
[
3.69904419,
6.62219427,
5.05340061
],
[
0.40381115,
1.05305255,
6.17069772
],
[
1.89298424,
7.2819734,
3.13923135
],
[
8.76543345,
4.55160549,
2.81846752
],
[
10.66136563,
3.15200236,
9.63742697
],
[
2.81133012,
2.42370165,
1.68239677
],
[
7.76221687,
3.21756478,
11.25686316
],
[
0.00058291,
2.09994534,
1.33791882
],
[
4.12494581,
10.5000548,
4.06729641
],
[
7.84551173,
2.02510992,
5.13108643
],
[
5.4207562,
8.38239333,
10.46497557
],
[
6.62632117,
2.77320834,
8.10346239
],
[
3.94208312,
3.36455721,
6.92564451
]
] |
[
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_1578"
] | 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_3737288616220916651410708
|
3737288616220916651410708596678964719388517217654963137108484062343288254780772518566495831255548680189401851835681304267746890646741857647187499977276826
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.476602
|
[
[
0.26080333,
-0.01874635,
0.11242872
],
[
1.81256396,
-0.38663829,
0.20782633
],
[
0.24467415,
-0.07535801,
1.01307221
],
[
-0.57448346,
-0.63753997,
0.72111615
],
[
-0.02997212,
-0.76690919,
0.10561103
],
[
-0.06832437,
-0.00842465,
1.50302489
],
[
0.25575377,
-0.73999258,
0.48125453
],
[
-0.16594923,
-0.06113836,
0.19659993
],
[
1.4240614,
-0.93539239,
-0.22799586
],
[
0.71387803,
-0.10697806,
1.54778107
],
[
-0.04463902,
0.49907409,
-0.50368285
],
[
-0.21871644,
0.95764175,
1.02914122
],
[
-0.73199069,
1.07451491,
-0.38257387
],
[
1.69026099,
0.22527543,
-0.06410469
],
[
0.64276023,
0.35976982,
0.7979459
],
[
0.08093518,
0.28083597,
-0.1690788
],
[
0.18480035,
0.41646379,
0.46196187
],
[
1.0977267,
-0.15724486,
1.5602312
],
[
-0.06020385,
0.13088075,
-0.84593814
],
[
-0.78500053,
-0.0566077,
-1.42401776
],
[
-1.28347519,
-0.04935329,
0.39168418
],
[
1.29516413,
0.63839473,
-0.65416451
],
[
0.58038641,
-0.15513331,
-0.32008366
],
[
0.85885439,
1.27166782,
1.57263882
],
[
0.20631231,
0.26354786,
-1.27925322
],
[
-1.75225109,
-0.45696278,
-0.24936607
],
[
-0.57860272,
0.40774026,
1.35439167
],
[
-1.60740156,
0.43728173,
0.30368569
],
[
-0.90436282,
-1.06658249,
0.49499346
],
[
0.58826524,
0.89425566,
-0.90828363
],
[
-0.26773704,
-0.62564098,
-0.15415972
],
[
-0.99086846,
0.0830571,
-0.74296301
],
[
-0.16256582,
0.00075445,
-0.17085264
],
[
0.47296509,
0.35937192,
0.32675995
],
[
-0.27727756,
-0.23625471,
-0.91287011
],
[
-1.79325827,
0.07493287,
-1.18224113
],
[
0.27066352,
0.19520228,
1.10674131
],
[
0.12166826,
-0.37078731,
0.87028843
],
[
-0.54542944,
-0.44245843,
0.66026978
],
[
0.17997375,
-0.42368511,
-0.46421195
],
[
-0.46432589,
0.64797342,
-0.05621333
],
[
0.40267461,
-0.36523045,
0.01243983
],
[
0.04982329,
-0.21063795,
-0.29161146
],
[
0.65342794,
-0.06448323,
-0.26590801
],
[
-0.31302087,
0.15491485,
-0.8723668
],
[
-0.30230391,
0.45634494,
0.33896675
],
[
0.35995621,
0.41577111,
0.00500148
],
[
0.45141568,
-0.30950597,
-0.45422531
],
[
-1.01123119,
-0.13072783,
0.22307085
],
[
-0.59824244,
0.62122861,
-0.78090021
],
[
0.18411553,
-0.39357582,
-0.34676672
],
[
-0.38610045,
-0.08254597,
0.136462
],
[
-0.69947808,
0.02545261,
-0.75697931
],
[
0.80187011,
-0.03118539,
0.09924853
],
[
0.50454761,
-0.69711826,
-0.7190288
],
[
-0.24789345,
-0.00289896,
-0.10758476
],
[
0.49376895,
-0.82800625,
-0.58989395
],
[
-0.31459045,
0.34622841,
-0.55813457
],
[
0.72495313,
-0.02806757,
-0.36255622
],
[
0.00466695,
-0.84762309,
-1.09806191
],
[
0.25440336,
-0.10269685,
-0.14774917
],
[
-0.78173486,
-0.46894868,
-0.22897686
],
[
-0.48052881,
-0.6903585,
1.1679165
],
[
-0.01302456,
0.95677086,
0.3936758
],
[
0.27696774,
0.06291956,
0.0368031
],
[
0.89708504,
-0.01292872,
0.26207802
],
[
-0.21557086,
-0.25279958,
0.06335204
],
[
0.40335452,
-0.88239334,
-1.48502447
],
[
-0.48956862,
0.09512137,
-0.12608483
],
[
-0.05659356,
0.05587568,
0.86985821
],
[
0.318535,
-0.56311004,
0.59181868
],
[
-0.59467031,
0.37513421,
-0.54221193
],
[
-0.01286552,
-0.99312051,
0.25539977
],
[
0.00424002,
0.8437182,
-0.17772634
],
[
0.36946674,
0.4676229,
-0.44632165
],
[
-0.19299209,
-0.29187311,
-0.058439
],
[
0.60241696,
0.41964257,
1.10297124
],
[
-0.22151449,
0.3992412,
-0.01757467
],
[
-0.30169635,
0.49959801,
-1.06155863
],
[
-0.84502219,
0.30699524,
-0.03650908
],
[
1.06383122,
-0.2662518,
-0.80546003
],
[
-0.79482277,
-0.58322024,
-0.13299581
],
[
0.11872107,
-0.49369357,
-0.65050238
],
[
0.56962189,
0.10886393,
-0.08499777
],
[
0.10759176,
-0.84752923,
-0.06850249
],
[
-0.36065376,
-0.36067883,
-0.29182311
],
[
-0.44142432,
0.19073366,
0.32513296
],
[
-0.00942596,
-0.03288577,
-0.31752031
],
[
-0.28197291,
0.13005371,
-1.13625218
],
[
-1.47529889,
1.36427146,
0.70363722
],
[
0.78913983,
0.31986803,
1.21121651
],
[
0.63740571,
-0.29433455,
0.33059047
],
[
0.35650552,
-1.0080005,
0.1731202
],
[
0.23048338,
0.18333631,
-0.31679541
],
[
0.20985675,
1.32858625,
0.15108724
],
[
-0.14142204,
0.53563206,
0.82462011
]
] |
[
[
0.030486585015583822,
-0.006293691113133986,
0.0013018835207809318
],
[
-0.006293691113133986,
0.027223555776404448,
0.007133288422529452
],
[
0.0013018835207809318,
0.007133288422529452,
0.0326323694224761
]
] | true
| null | null | null | null | null | 2.197263
| 1.000062
| null |
CO_7047159387053340938345737
|
7047159387053340938345737891223860115044753676816356646500149369623010901802404595150464549403009704294251439782709726125199385892484113367732493152248537
|
9811862922409554288674518907171080478563400799013695018028362783982116663777836516658415455042642887555061880510279352561030734407263007730299606931784237
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2244364,
1.48995879,
8.48665738
],
[
0.86086405,
10.41558144,
6.44559647
],
[
2.01606859,
5.68774977,
3.98696615
],
[
2.3863377,
7.05433213,
1.06286689
],
[
11.25803611,
5.1681744,
10.24309469
],
[
9.17833701,
8.47440084,
4.73900783
],
[
7.49407653,
0.4973716,
8.1540375
],
[
5.81979988,
2.59053235,
6.14805844
],
[
9.71478594,
2.46990798,
0.04578136
],
[
9.5394438,
0.74161577,
5.27263207
],
[
1.41595802,
9.99935141,
9.83309568
],
[
5.93925946,
6.30793778,
4.41445029
],
[
4.3854693,
10.58324713,
6.12431691
],
[
6.15078569,
2.64820249,
10.08097561
],
[
5.20862962,
6.39708232,
9.57006259
],
[
10.9152023,
5.91861883,
7.11240537
],
[
7.32307814,
4.8568091,
1.16167043
],
[
3.88786068,
1.0155821,
2.95121065
],
[
8.46326616,
7.97777121,
8.40618709
],
[
10.26459727,
6.07628913,
2.14693851
],
[
2.47339408,
2.14432433,
5.82861087
],
[
4.16127855,
9.51555216,
0.27115672
],
[
0.49270326,
2.78676754,
3.12366625
],
[
9.23562897,
10.48949362,
11.02110449
],
[
2.73174025,
7.61912929,
7.01616344
],
[
2.93600402,
1.17103034,
11.21222155
],
[
2.86443842,
4.12862656,
8.45326432
],
[
3.82353806,
4.18725823,
0.4818125
],
[
7.2224323,
8.15573739,
0.48953427
],
[
7.41107024,
10.93253051,
2.4041192
],
[
3.54252134,
8.57665503,
3.81938487
],
[
8.65435558,
3.92407446,
4.77450229
],
[
1.09220182,
5.28084429,
8.49760592
],
[
7.77395871,
7.0347371,
4.66221681
],
[
5.93172882,
0.35893491,
6.8385657
],
[
10.52229471,
10.03572946,
5.56626639
],
[
3.88295748,
8.25015187,
1.7823463
],
[
0.29385921,
4.84723506,
2.9635508
],
[
10.14079916,
2.39895973,
4.12356236
],
[
3.61624149,
6.21787827,
8.23560789
],
[
9.70426826,
7.53538929,
6.68867234
],
[
7.93333218,
9.84471969,
7.91602867
],
[
1.18629283,
6.49477307,
6.03794574
],
[
8.3076345,
8.77272809,
10.29690904
],
[
9.31783574,
1.05253592,
7.31096923
],
[
1.60507938,
8.68456594,
8.1796722
],
[
3.66460542,
6.09947631,
11.12859984
],
[
2.69726534,
0.19047423,
6.73249357
],
[
10.08726215,
4.57647148,
0.47181066
],
[
1.95108739,
3.82810568,
4.8696874
],
[
2.29755605,
3.79938787,
10.46060349
],
[
4.37178286,
1.96163361,
10.31917807
],
[
8.85319555,
0.62480299,
1.25419083
],
[
5.69240689,
3.6586693,
0.71638146
],
[
8.51723595,
9.46390368,
1.44690367
],
[
11.07144078,
9.89703944,
10.95060239
],
[
2.88926826,
5.28285347,
2.16961698
],
[
2.31510655,
8.64341939,
11.13590683
],
[
6.42386084,
4.42247999,
5.39320421
],
[
10.35935945,
7.57489113,
3.59389757
],
[
8.35740476,
10.56621168,
4.23442247
],
[
1.31781737,
0.9098221,
10.04578603
],
[
3.40570047,
10.77430325,
10.0764839
],
[
9.9815341,
6.09574129,
8.97249561
],
[
9.84504235,
4.58778313,
6.13551119
],
[
8.37988678,
6.72043077,
1.41336502
],
[
6.1004826,
9.81769101,
1.18721948
],
[
6.07247855,
5.72319098,
2.64384435
],
[
5.44960283,
8.30772139,
4.30419676
],
[
2.19951567,
9.05334805,
5.41671337
],
[
9.62172308,
0.91177996,
9.89812436
],
[
6.7559616,
6.03436515,
11.02901999
],
[
4.28368347,
8.96996878,
7.11353651
],
[
0.16551341,
10.72576609,
8.29552513
],
[
4.80731007,
4.31446507,
9.6064292
],
[
1.938729,
1.50760978,
3.79443618
],
[
1.45062452,
2.68742551,
7.60442376
],
[
0.46413285,
6.40187993,
0.56095735
],
[
3.43725871,
11.10854393,
1.4313167
],
[
5.94942513,
0.84718158,
2.78278464
],
[
4.31008677,
1.72925489,
5.00885406
],
[
6.83753244,
7.03242406,
8.41550429
],
[
6.90455841,
0.74672823,
10.04330248
],
[
3.66224196,
6.54019324,
4.88973006
],
[
0.22384168,
1.06717065,
6.06566292
],
[
1.84961404,
7.51835701,
3.06236216
],
[
8.83859878,
4.56894027,
2.85894358
],
[
10.81141047,
3.17881386,
9.73740879
],
[
3.29183678,
2.43772163,
1.61597626
],
[
7.94459761,
3.15728873,
11.01404221
],
[
11.22558238,
2.17816433,
1.35788285
],
[
3.80416758,
10.58446234,
4.09176677
],
[
7.79166396,
2.19241351,
5.27227768
],
[
5.34800383,
8.16943051,
10.63448899
],
[
6.57357044,
2.40521523,
8.04803856
],
[
3.97190556,
3.21826914,
6.93098118
]
] |
[
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_3418"
] | 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_3739897293530048898361673
|
3739897293530048898361673516413064923895940707940984357158968026448614516545494390489368149566305051702684176796234043216069723131631887518674244874833001
| 2025-04-16T18:45:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.451144
|
[
[
0.31569707,
-0.82106647,
-0.61998505
],
[
-0.65118856,
-1.46248344,
1.15694052
],
[
-0.2558199,
-0.7824878,
-0.58489086
],
[
-0.71435797,
0.00996967,
0.84586782
],
[
0.16437993,
-0.01932045,
0.03375761
],
[
0.02945524,
0.05624381,
-0.06374679
],
[
-0.88896207,
0.96159801,
-0.7207687
],
[
0.31090627,
-0.2514712,
0.38386735
],
[
0.77903472,
0.07205566,
0.41438665
],
[
-0.72616049,
-0.61822043,
0.20621543
],
[
-0.82801251,
0.11708228,
-0.17209594
],
[
1.558429,
-0.70884088,
1.71199339
],
[
0.30216805,
0.90512476,
0.18275611
],
[
0.18734011,
-0.06442534,
0.29273173
],
[
-0.18283935,
-0.06757959,
0.24041311
],
[
-0.02214594,
1.26006998,
-0.87655012
],
[
0.40139565,
0.18783735,
-1.41925604
],
[
0.08015298,
1.07574792,
0.30187636
],
[
-0.5956119,
0.82080967,
-0.91970176
],
[
0.22809356,
-0.24556657,
0.56006188
],
[
-0.50254958,
-0.60893005,
-0.50779055
],
[
0.76201367,
0.28607624,
-0.37669935
],
[
-0.11553793,
-0.86005505,
-1.17208864
],
[
0.95142565,
-0.12088338,
0.63372273
],
[
-0.90935112,
1.35004904,
0.20728734
],
[
-0.91948584,
-0.42378415,
1.23513239
],
[
-0.1251893,
1.47438471,
-0.54545925
],
[
-0.32237245,
-1.27614462,
0.84518585
],
[
-0.20849915,
-1.39005975,
0.71150069
],
[
0.74956898,
-0.9959176,
0.83707032
],
[
-0.54895913,
1.21303026,
-0.88451108
],
[
0.29896863,
-0.61844294,
0.19478903
],
[
-1.27021127,
-0.07591572,
1.13604593
],
[
-0.31624691,
-0.71668015,
0.1058205
],
[
-0.02642313,
-0.28108454,
0.58129001
],
[
-0.83749801,
-0.30746686,
-0.52984304
],
[
-0.00423986,
-0.27696243,
1.61404999
],
[
0.44207089,
-0.38222798,
-0.10072044
],
[
-0.0363225,
0.07213736,
0.211617
],
[
0.41056346,
0.06304977,
0.3990982
],
[
0.22159118,
-0.19511668,
0.46040189
],
[
0.55071379,
-1.5311776,
0.29948473
],
[
0.1517576,
-0.91296047,
-0.14907062
],
[
0.21115497,
0.19192207,
-0.22718068
],
[
0.66061915,
0.15032348,
-0.19610569
],
[
0.85215849,
-0.80245245,
-0.34238482
],
[
0.55655707,
0.09893156,
-1.06798505
],
[
0.56648381,
-0.43361065,
0.5994342
],
[
0.2886361,
-0.19291603,
-0.78550845
],
[
0.14802232,
1.18748707,
-0.61795417
],
[
-0.87330292,
0.34342365,
-0.34243682
],
[
0.70045125,
-0.12717115,
-0.89625495
],
[
0.04333579,
0.16028144,
0.10422675
],
[
0.30803002,
0.31449087,
0.17388835
],
[
0.47349878,
0.32549398,
-0.4046949
],
[
-0.66276823,
0.02992644,
-0.28949414
],
[
-0.27792835,
-0.15316111,
0.45254549
],
[
-0.33581423,
1.19860375,
-1.00191263
],
[
-0.20588311,
-0.72279973,
-0.49426376
],
[
-0.57740785,
0.4359221,
0.20650339
],
[
-0.14838469,
-0.41077708,
-0.50796977
],
[
0.40026336,
-0.01264262,
-1.37484506
],
[
0.34561718,
0.28906062,
0.24362626
],
[
0.31413195,
-0.63335533,
0.68107748
],
[
0.48320506,
-0.45922085,
0.18090855
],
[
-0.81983529,
-0.18333733,
-0.54147969
],
[
-0.65104976,
-0.65034824,
-0.39672925
],
[
-1.0764342,
0.70325795,
1.10955679
],
[
-0.92948273,
1.15514652,
-1.02754171
],
[
-0.20360761,
-0.11775518,
0.53171659
],
[
-0.8314198,
-0.90228076,
0.37747742
],
[
1.30004427,
-0.40434861,
0.74878868
],
[
-0.32465789,
-0.7281152,
0.34346686
],
[
0.40340925,
0.84804273,
0.28022274
],
[
0.02989689,
0.01211118,
0.64743118
],
[
0.62475349,
0.71167151,
0.08987386
],
[
0.34546122,
-0.63471736,
0.23356586
],
[
-0.02485696,
0.26582648,
-0.75261782
],
[
-0.30866363,
-0.57257532,
-1.10302378
],
[
-0.88207079,
0.39134046,
-0.15381744
],
[
-0.21467904,
0.44651213,
-0.1863424
],
[
0.9450705,
0.30960617,
-0.22137916
],
[
-0.19854258,
0.86474418,
0.28681193
],
[
0.81155702,
-0.43005586,
0.73271851
],
[
-0.14049402,
0.05073782,
-0.61215776
],
[
0.13174084,
1.52905809,
-0.5905552
],
[
0.39299648,
-0.0538715,
0.01703835
],
[
0.01869951,
0.22865376,
0.49612542
],
[
0.28265922,
0.53467056,
-0.23400934
],
[
0.80654182,
-0.58000377,
-0.6739044
],
[
-0.56966466,
0.75407315,
0.60784494
],
[
0.56446877,
-0.3436163,
-0.23798796
],
[
-0.3006093,
1.65443219,
0.03433765
],
[
-0.69152512,
0.9530895,
0.24110186
],
[
-0.12565819,
0.01269557,
0.31960565
],
[
0.53514648,
-0.46400638,
-0.57492165
]
] |
[
[
0.04640717561018601,
-0.005190147310880047,
0.0011302548710864324
],
[
-0.005190147310880047,
0.03737676425467911,
0.008744125939751074
],
[
0.0011302548710864324,
0.008744125939751074,
0.0333310996470134
]
] | true
| null | null | null | null | null | 2.421173
| 1.008475
| null |
CO_4312785331238277395275781
|
4312785331238277395275781787774989266321888476717503614110235980004051707254049530682448332710094936925910230231060183131694586078068897992662676300061895
|
12604100448737369936825227169020874431588426671675375171036396779776630070674215215040581368988636966558234734878088958258045942342994504267962616019774531
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17028058,
1.42046854,
8.48184696
],
[
1.13496419,
10.47664115,
6.31996433
],
[
1.82197333,
5.64353676,
4.21573381
],
[
2.31956325,
7.01271325,
0.99163777
],
[
11.30060214,
5.0077526,
10.25112814
],
[
9.33014541,
8.54896991,
4.74571254
],
[
7.65996393,
0.40670211,
8.20177876
],
[
5.87420857,
2.62614986,
6.28999857
],
[
9.70167402,
2.40171666,
0.02058931
],
[
9.76242885,
0.8063032,
5.23461848
],
[
1.37631535,
9.91953721,
9.7135517
],
[
5.92342482,
6.44307202,
4.29838277
],
[
4.59178926,
10.71702002,
5.90909079
],
[
6.03459265,
2.58772818,
10.18372762
],
[
5.18186129,
6.43911416,
9.60904724
],
[
10.90454516,
5.92061068,
7.12148056
],
[
7.24847169,
4.86445847,
1.25532617
],
[
3.88401203,
0.92060341,
3.06435356
],
[
8.46761626,
7.8277104,
8.41330658
],
[
10.17901872,
5.95926054,
2.05732629
],
[
2.4741731,
2.15446813,
6.10871827
],
[
4.10027979,
9.68168167,
0.18332267
],
[
0.86768693,
2.66927398,
3.12990815
],
[
9.30101691,
10.42754047,
11.00235691
],
[
2.97537727,
7.59298646,
6.77313573
],
[
2.41561462,
1.35452738,
0.02738511
],
[
2.89906186,
4.06460304,
8.71997612
],
[
3.6812909,
4.2139843,
0.63030542
],
[
7.10038211,
8.27610945,
0.45028214
],
[
7.44392446,
11.20222583,
2.2403826
],
[
3.48278708,
8.39050212,
3.7342007
],
[
8.4211864,
3.99676452,
4.76032098
],
[
1.14330104,
5.23745347,
8.3603509
],
[
7.61685386,
7.58119081,
4.70378595
],
[
6.17861311,
0.46378277,
6.63084846
],
[
10.72489031,
10.23401326,
5.36355557
],
[
3.49079481,
8.56354628,
1.66258716
],
[
0.26224399,
4.79537064,
3.17935655
],
[
10.47529067,
2.1517104,
3.98016015
],
[
3.61808005,
6.25683006,
8.10376353
],
[
9.6760664,
7.66127873,
6.62010532
],
[
7.99989567,
9.8472728,
7.94864826
],
[
1.1768927,
6.5993591,
5.9789036
],
[
8.36916914,
8.66437544,
10.28452754
],
[
9.32739811,
1.12139977,
7.26729461
],
[
1.86351766,
8.97362052,
7.8609751
],
[
3.56203582,
6.04582216,
11.13219595
],
[
2.90409672,
0.1771739,
6.61141273
],
[
9.97822893,
4.47274411,
0.45873625
],
[
1.88492972,
3.59626352,
4.86056938
],
[
2.05798352,
3.81178659,
10.62983504
],
[
4.02972581,
2.2140278,
10.69204651
],
[
8.78281638,
0.7458222,
0.98145908
],
[
5.55826784,
3.67293932,
0.74880493
],
[
8.47100198,
9.53065524,
1.36170317
],
[
11.11060069,
9.76429166,
10.98446438
],
[
3.0233595,
5.27497762,
2.17737138
],
[
2.35574723,
8.41463202,
10.84926431
],
[
6.65249742,
4.51720558,
5.60333883
],
[
10.30425999,
7.37093915,
3.53040881
],
[
8.52865455,
10.79894797,
4.06231277
],
[
0.87322856,
0.78668857,
10.20602939
],
[
3.07837059,
10.8704772,
10.19623692
],
[
10.03877077,
6.39347193,
8.92425733
],
[
9.71515845,
4.80623421,
6.02734185
],
[
8.4413113,
6.74530593,
1.36167814
],
[
6.07067183,
10.01866467,
1.12303247
],
[
6.27883081,
5.15886083,
2.88927483
],
[
5.42028218,
7.93884027,
3.35132418
],
[
2.22614748,
9.07582157,
5.20742121
],
[
9.57163468,
0.89546903,
9.83559249
],
[
6.30984681,
6.23375483,
11.30107084
],
[
4.61371126,
8.81997334,
6.36659687
],
[
0.12393407,
10.64000807,
8.16102297
],
[
4.89668289,
4.34945537,
9.45713631
],
[
1.90278622,
1.08878403,
4.01899446
],
[
1.61189184,
2.68083001,
7.96356611
],
[
0.43114652,
6.24467833,
0.61856188
],
[
3.39291043,
0.01421326,
1.37123246
],
[
5.94526412,
0.96137314,
2.79182823
],
[
4.43225468,
1.64937906,
5.1005346
],
[
6.77043,
6.85876062,
8.45707796
],
[
6.71663616,
0.60662575,
9.95111811
],
[
3.67436843,
6.60626662,
4.8580174
],
[
0.46121198,
1.16430671,
6.39350773
],
[
1.81685713,
7.23461712,
3.08333747
],
[
8.75688474,
4.54285217,
2.84321069
],
[
10.62933518,
3.20958243,
9.57513177
],
[
2.81494323,
2.46595635,
1.89057161
],
[
7.73836001,
3.21783,
11.26358113
],
[
0.23860091,
2.05635217,
1.13763411
],
[
4.06637419,
10.44634469,
4.00109762
],
[
7.98462367,
2.07251956,
5.16618198
],
[
5.38071145,
8.35395174,
10.48415899
],
[
6.63986202,
2.54379059,
8.13888287
],
[
3.96354843,
3.28259629,
7.10685094
]
] |
[
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_2766"
] | 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_3739428292754812684791309
|
3739428292754812684791309488729070227494854685147589448881035959939030147972246753269165764804553336464321174073235452928035982641874709070765573817943826
| 2025-04-16T21:43:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.743339
|
[
[
-1.40858646,
1.75342246,
-0.51891777
],
[
0.17963836,
0.09688684,
0.38426786
],
[
0.20707824,
-0.24830379,
-0.62501682
],
[
0.01484375,
0.64963024,
0.89015844
],
[
-0.1736409,
-0.43840813,
0.02080165
],
[
-0.80489446,
0.30093656,
-0.92707476
],
[
-0.40832434,
-0.25101861,
-0.06514646
],
[
0.31194511,
-0.86770287,
-0.36841947
],
[
0.69783468,
-0.08199124,
-1.0230018
],
[
-0.8786939,
2.03811202,
-0.21674229
],
[
0.67991792,
0.57953905,
0.47533699
],
[
-0.07515294,
-0.46752989,
-0.73386922
],
[
1.68227441,
1.75463456,
-0.40628626
],
[
0.30210555,
0.13956197,
0.50801955
],
[
0.470329,
-0.64877369,
0.35140515
],
[
-1.84388487,
0.2829061,
1.10674211
],
[
-0.05673975,
-0.49811267,
-0.04812816
],
[
-0.39072412,
1.34396731,
-1.25945773
],
[
0.83444903,
1.10663041,
0.72269864
],
[
0.02864088,
0.03647197,
0.00782542
],
[
0.07979626,
-0.34889463,
-0.56670309
],
[
0.78552804,
-0.11034465,
0.44063184
],
[
0.71255404,
-0.14708776,
-0.67874054
],
[
0.28567369,
0.42936762,
-0.01120664
],
[
0.76721855,
0.78025599,
-0.30457292
],
[
-0.27096932,
-0.66093237,
-0.4279452
],
[
-0.40649212,
0.55535833,
1.08264981
],
[
-0.73716931,
-1.07284611,
-0.57349369
],
[
2.44716392,
-0.69315299,
-0.32115926
],
[
0.49994014,
0.24429529,
-1.61760615
],
[
0.31747905,
0.22137043,
-0.88629062
],
[
-0.2937646,
-0.08373038,
-0.59054664
],
[
-0.22326847,
-0.10410164,
0.16559737
],
[
0.08586361,
0.35164284,
0.35936129
],
[
-0.77590305,
-1.3798894,
-0.24623165
],
[
1.00620337,
-0.54672207,
0.41484858
],
[
-0.00058037,
0.30761567,
0.65877357
],
[
-0.36527551,
0.89605905,
-0.65407416
],
[
-0.64964952,
0.18271288,
0.05522213
],
[
-0.46071933,
0.58726376,
0.30692238
],
[
0.83568029,
-1.09753167,
0.43908796
],
[
-0.38158869,
-0.9532123,
-0.10126625
],
[
0.78683631,
0.31720302,
-0.83563489
],
[
-0.44322514,
0.06650605,
0.32410085
],
[
0.43960723,
0.04077209,
-0.6229746
],
[
-0.13427346,
-0.12041229,
-0.09610281
],
[
0.44489165,
-0.48118743,
0.5797818
],
[
-0.47159104,
-0.70188882,
0.23405532
],
[
-0.23697373,
-0.47959498,
0.55383961
],
[
0.28841409,
0.0198974,
0.88980383
],
[
1.07219869,
-0.02803008,
0.4383231
],
[
-0.53644152,
0.32994504,
0.05872766
],
[
-0.02924754,
-0.3021441,
0.45863002
],
[
0.28264685,
0.51956464,
-0.47888285
],
[
0.16758771,
-0.27221432,
-0.36422431
],
[
0.2374148,
-0.29265087,
0.64407352
],
[
0.4846201,
0.286616,
0.09843598
],
[
-0.41315443,
-0.10926523,
-0.04176589
],
[
0.25740025,
-0.1415521,
0.10761142
],
[
-0.04842387,
-0.39350168,
-0.40226471
],
[
-0.03068953,
-0.05787424,
0.46017767
],
[
1.34620583,
-0.83932912,
0.82353538
],
[
-0.28106775,
0.55958037,
-0.43431271
],
[
0.57775031,
0.56617351,
-0.73505159
],
[
0.54566193,
-0.0428472,
0.18396866
],
[
-0.15118428,
0.42238754,
1.03467977
],
[
-1.21124568,
1.28962484,
1.0491893
],
[
0.18171578,
0.49465961,
0.41139498
],
[
0.30721089,
0.30635167,
0.32559457
],
[
0.66193229,
0.59912043,
-0.24082452
],
[
-0.02265206,
0.00315712,
0.54319979
],
[
-1.05885383,
-0.12160036,
0.04476829
],
[
-0.15390261,
-0.31661362,
0.29441777
],
[
0.81292358,
-0.10959848,
-0.34202065
],
[
0.44137541,
0.22240709,
-0.15531691
],
[
-0.16596689,
0.15340785,
0.12312792
],
[
-0.57460865,
-0.75732064,
-0.68106953
],
[
-1.25732718,
-0.19543723,
0.17219898
],
[
-0.82054248,
0.10541756,
-0.41646038
],
[
0.30479343,
0.02772558,
0.43543074
],
[
-0.11843187,
0.60626104,
0.37598669
],
[
-0.87462814,
-0.24262472,
0.45117559
],
[
-1.09057814,
0.43690592,
-0.23584959
],
[
-0.39747225,
-1.1204137,
-0.20114567
],
[
-0.2608719,
0.03027909,
-0.15318992
],
[
-0.23711121,
-0.77647995,
0.20254571
],
[
0.11227825,
-0.69410273,
-0.12096971
],
[
0.46863453,
-0.81758655,
-0.46977323
],
[
0.11168645,
0.06447964,
-0.59299848
],
[
-0.40704447,
0.12024714,
-0.13632923
],
[
-0.27567557,
-0.00259078,
1.19525583
],
[
-0.75313881,
-2.14509092,
1.69826686
],
[
0.27661406,
0.37092987,
-0.23759336
],
[
-0.88471235,
-0.05844056,
-0.90395642
],
[
-0.05912432,
0.13494737,
0.13413978
],
[
0.12778785,
-0.39581839,
-0.65704904
]
] |
[
[
0.013482812493677353,
-0.0010748762574878288,
0.0020274858887767387
],
[
-0.0010748762574878288,
0.02052109585994528,
0.006020990753930242
],
[
0.0020274858887767387,
0.006020990753930242,
0.02937632600486889
]
] | true
| null | null | null | null | null | 2.837736
| 0.951514
| null |
CO_6348969544588656234941322
|
634896954458865623494132233097365919296864155597114292546473730451167187700123644452703529451874060468420431165055997210556395082381034633371235981593367
|
6762182105181851733126984036547119298599311710276794453183417373095580058040795001728862062853673555012498091706604828885127714991221482356696173306533037
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.289572,
1.58194908,
9.08678574
],
[
1.11955826,
10.42842689,
6.43454937
],
[
1.78804823,
5.72953032,
4.07529009
],
[
2.2636552,
7.01017996,
0.91323558
],
[
10.84310818,
5.39269721,
10.27395118
],
[
9.24701313,
8.56272942,
4.98146385
],
[
7.57151005,
0.18561782,
7.74876813
],
[
5.80247892,
2.69850728,
6.22733324
],
[
9.65333445,
2.51951793,
0.32104798
],
[
9.88765178,
0.497813,
5.32655642
],
[
1.35856478,
9.90195511,
9.68826856
],
[
5.93726138,
6.54009683,
4.56204613
],
[
4.45158063,
10.16384754,
6.00274981
],
[
6.24912801,
2.89442638,
9.96069577
],
[
5.20806473,
6.48503068,
9.41890508
],
[
10.85872766,
5.84340692,
7.09859838
],
[
7.28979011,
5.08186837,
1.21513549
],
[
4.08996945,
1.00950244,
3.08248537
],
[
8.26750466,
7.76730849,
8.12549032
],
[
10.09262998,
6.11632879,
2.19775166
],
[
2.47885946,
2.15026713,
5.86794311
],
[
4.16223465,
9.54859264,
0.20895148
],
[
0.49772123,
2.77252505,
3.32249319
],
[
9.17790151,
10.56131018,
10.86427733
],
[
2.66387806,
7.42903777,
6.91702669
],
[
3.24762763,
1.26465685,
11.17945831
],
[
2.91028684,
4.14589155,
8.58997054
],
[
3.74185494,
4.28083704,
0.73644349
],
[
7.14136177,
8.15840437,
0.23857599
],
[
7.50320385,
10.91748702,
2.35346795
],
[
3.34268336,
8.54871398,
3.71087734
],
[
8.48566763,
3.8358892,
4.8260914
],
[
0.93949114,
5.43839745,
8.6127367
],
[
7.65158063,
7.35128329,
4.84460513
],
[
5.83753346,
0.32307246,
6.62298722
],
[
10.68084317,
10.01714639,
5.48464082
],
[
3.80683184,
8.18117631,
1.72046893
],
[
0.06392325,
4.82848398,
3.32971034
],
[
10.11442192,
2.28490162,
4.23312479
],
[
3.69494097,
6.00711815,
7.95808385
],
[
9.7781869,
7.58516828,
6.67789771
],
[
8.08788981,
9.62679113,
7.18196043
],
[
1.06507615,
6.31645828,
5.98570699
],
[
8.33452371,
8.56827649,
9.954426
],
[
9.29263055,
0.89784155,
7.13809637
],
[
1.52885643,
8.78435029,
7.96538632
],
[
3.39093421,
6.03905955,
10.8682744
],
[
2.95319355,
0.15833342,
6.43854383
],
[
9.70670344,
4.7804767,
0.55684064
],
[
1.87673789,
3.78954974,
4.71853918
],
[
2.6291276,
3.2720163,
10.43557051
],
[
5.10268098,
1.46878703,
10.47967113
],
[
8.67916299,
0.79515356,
1.11676485
],
[
5.60432144,
3.9242427,
1.03525496
],
[
8.55458348,
9.54496084,
1.15949482
],
[
10.87964926,
9.72073339,
10.32302445
],
[
2.63893899,
5.20381071,
2.13066497
],
[
2.28015114,
8.62950387,
11.03311551
],
[
6.46731511,
4.56084599,
5.36601079
],
[
10.17823392,
7.57513199,
3.61392153
],
[
8.59210298,
10.54850835,
4.0600106
],
[
1.30462977,
0.81911001,
10.4581443
],
[
3.34253709,
10.68591326,
10.10531613
],
[
9.58603409,
6.1153813,
8.90419983
],
[
9.63195389,
4.61605138,
6.18530729
],
[
8.44358718,
6.84846682,
1.1989723
],
[
6.1550328,
9.6162449,
1.11867592
],
[
6.04822074,
6.00020338,
2.68783394
],
[
5.16260932,
8.52063969,
4.61510899
],
[
2.1921365,
8.95845331,
5.4295885
],
[
9.9672702,
1.11155008,
10.17766846
],
[
6.75929305,
6.11410378,
10.83387878
],
[
4.21124153,
8.70763076,
7.24053081
],
[
0.40174158,
11.11055096,
8.2097474
],
[
4.91366906,
4.33759934,
9.55923494
],
[
2.03793236,
1.47637749,
3.76894197
],
[
1.60571225,
2.75672463,
7.86242086
],
[
0.39001787,
6.45230096,
0.52170657
],
[
3.79623803,
11.21752311,
1.30438188
],
[
6.03285379,
0.82979083,
2.65213645
],
[
4.41456608,
1.96329792,
4.9034745
],
[
6.60591925,
6.81488739,
7.99160471
],
[
7.77335575,
11.10895961,
9.61950203
],
[
3.53577732,
6.73031818,
4.91641319
],
[
0.54136595,
0.98079041,
5.8329885
],
[
1.69155116,
7.51335014,
2.97304055
],
[
8.5750724,
4.85967049,
3.03331421
],
[
10.78153818,
3.45365019,
10.00569222
],
[
3.37470293,
2.41672412,
1.57805512
],
[
7.79427554,
3.27716479,
11.21907548
],
[
0.00247743,
2.4959553,
1.42365951
],
[
3.91235177,
10.58060961,
3.87062039
],
[
7.56934055,
2.15635925,
5.34569713
],
[
5.37230289,
8.2269733,
10.46799569
],
[
6.73219503,
2.33796992,
8.09194352
],
[
3.95764539,
3.26678624,
7.11513522
]
] |
[
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_4743"
] | 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_3740011295638137025503432
|
3740011295638137025503432306625984510814190626224044463116335909831266756907832546003313516916860664693692609982844519053762455728893939706719406579313776
| 2025-04-16T16:04:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.625141
|
[
[
0.60011518,
0.11022806,
0.06081599
],
[
-0.67434897,
-1.10130868,
1.52491404
],
[
0.05775919,
0.5230203,
0.06370351
],
[
1.09383569,
-0.74623215,
0.26951517
],
[
0.33162017,
-0.25686269,
0.34694353
],
[
-0.92172801,
-1.28763187,
0.44366412
],
[
0.59430276,
1.16633392,
0.30704439
],
[
-0.37420354,
0.04989916,
1.16801914
],
[
0.08922651,
-0.35745673,
-0.21982855
],
[
-0.08531282,
0.28111824,
-1.00284486
],
[
-0.61461796,
-0.35001509,
0.34324216
],
[
-1.44113354,
-0.34866302,
0.9350867
],
[
-0.43503187,
-0.14267028,
-0.00083944
],
[
-1.00344478,
-1.14083185,
-0.25963677
],
[
0.32379919,
-0.03029607,
0.39457719
],
[
-0.26137099,
1.14571228,
-0.93111603
],
[
-0.46482452,
-0.78702258,
-0.24376977
],
[
0.09428994,
1.28415643,
0.07486432
],
[
-0.25402433,
-0.95017188,
0.20856509
],
[
-0.83097153,
1.02330085,
0.84307358
],
[
0.75709612,
0.61411601,
0.2305596
],
[
-0.64733041,
-1.09332882,
0.10454353
],
[
-0.08400463,
0.71758928,
0.6438679
],
[
0.01227506,
-0.80903145,
0.53839
],
[
-0.27826702,
-0.88117148,
0.52051128
],
[
0.11364773,
0.26067313,
-0.11454947
],
[
0.91990592,
-0.42573929,
0.23429714
],
[
0.40509698,
-0.36703139,
0.14037909
],
[
-0.04682745,
-0.3128067,
0.57397399
],
[
0.42913042,
-1.13891936,
-1.07629168
],
[
-0.6739919,
-1.05869258,
-0.64827135
],
[
-0.3647211,
-0.08577905,
0.02924911
],
[
-0.36452838,
-0.35109833,
0.40431772
],
[
1.05522771,
0.50282704,
0.06030307
],
[
0.37359735,
-0.09517789,
0.42765547
],
[
0.25577035,
0.76894436,
-0.07055508
],
[
0.52738565,
0.79601088,
-0.41060966
],
[
-0.24774602,
-0.32777094,
0.23335569
],
[
0.31895432,
-0.26359523,
0.07001021
],
[
-0.38653457,
0.00029588,
0.24730066
],
[
0.79568659,
-0.23836876,
-0.92392042
],
[
-0.39178444,
-0.44357515,
0.2339362
],
[
-0.06446394,
0.05373166,
-0.12349168
],
[
0.12026135,
0.18712712,
-0.81525667
],
[
-0.39084825,
0.62160739,
0.29104185
],
[
0.37512033,
0.08381302,
-0.20568425
],
[
-0.19244515,
1.01503426,
0.0225496
],
[
0.44444634,
0.27612062,
-0.22424933
],
[
0.17591973,
-0.3332443,
-0.38692264
],
[
-0.16061666,
-0.74355562,
0.08301941
],
[
0.58876759,
0.60696491,
-0.50447938
],
[
-0.53810532,
-0.02429386,
0.2941239
],
[
0.40616385,
0.12612701,
0.31499014
],
[
-0.29659028,
1.06647565,
0.13573304
],
[
-0.0407879,
-0.24848782,
-0.05434599
],
[
-0.05234893,
0.64600733,
-0.10583257
],
[
0.05010098,
0.50590087,
0.23374765
],
[
-0.13235529,
0.73924779,
-0.48610529
],
[
0.59059274,
0.28498472,
0.0099268
],
[
-0.37766071,
0.50546996,
0.37397561
],
[
0.73371775,
0.2355452,
0.18797148
],
[
-1.42024686,
-0.2668559,
-0.72285794
],
[
0.7560871,
-0.04468982,
-0.14924617
],
[
0.32595906,
-0.95735529,
0.47149477
],
[
-0.06366592,
0.36081087,
0.66872095
],
[
-0.05430694,
1.19174325,
-0.3884099
],
[
-0.15420411,
0.01785782,
-0.09759819
],
[
0.48866452,
-0.30797799,
-1.42718898
],
[
0.45362392,
-0.33409395,
0.44345362
],
[
-0.04706485,
0.09331875,
-0.82874278
],
[
0.55427205,
0.53374687,
-0.29851731
],
[
-0.08961161,
-0.23089367,
0.51579325
],
[
0.31056885,
0.03560617,
0.15567171
],
[
-0.13819765,
0.06556573,
0.24841894
],
[
0.19944012,
-0.36821542,
-0.31456581
],
[
0.47848804,
-0.00199961,
0.57778097
],
[
-0.17250276,
-0.14886693,
-0.58682303
],
[
-0.25167066,
-0.72177409,
-1.12647758
],
[
0.07082295,
-0.0058032,
0.02767464
],
[
-0.87367298,
0.71433111,
0.27104918
],
[
-0.46285129,
0.27697432,
0.21857935
],
[
0.47532549,
-0.41091391,
-0.19141967
],
[
-0.03242565,
0.02444677,
-0.25334463
],
[
0.19413953,
0.19620216,
-0.14076304
],
[
0.54029719,
0.95203113,
-0.66047151
],
[
0.21963927,
0.5116555,
1.0432532
],
[
0.16755201,
-0.19344698,
-0.40493596
],
[
-0.19336866,
0.50974899,
-0.15418944
],
[
-0.32095141,
-1.1261173,
-0.23941337
],
[
1.2736687,
0.42571199,
-0.21872106
],
[
-0.5191538,
-0.12611503,
-0.44777679
],
[
-0.15875642,
0.33750581,
-0.0162872
],
[
0.15445899,
-0.70531312,
0.24934061
],
[
-0.50058993,
0.53159202,
0.65212192
],
[
0.10629909,
-0.28244544,
-1.33622881
],
[
-0.83898893,
-0.02328251,
-0.27277998
]
] |
[
[
0.04646975181351991,
-0.002069867701816861,
-0.004730421603715365
],
[
-0.002069867701816861,
0.02883807539703678,
0.005810891745100666
],
[
-0.004730421603715365,
0.005810891745100666,
0.03133408642234009
]
] | true
| null | null | null | null | null | 1.998247
| 0.854244
| null |
CO_1343998523574435951540670
|
1343998523574435951540670177229585670818516669982286847600084006324343127288300665758717813020054860772827208857644329078106991534814625617969766425816007
|
12282543872252077305747320762118597147971645085062055180082437352568911495277768376027972971103810546419082824503093622382962191547300708942705659801083681
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12466191,
1.33706593,
8.52857819
],
[
1.02574029,
10.37410962,
6.34530378
],
[
1.98738432,
5.57792699,
3.92076158
],
[
2.1900198,
7.14585779,
0.91672825
],
[
11.15763079,
5.04716301,
10.16298355
],
[
9.3406871,
8.56276273,
4.59721102
],
[
7.40478245,
0.47692097,
8.35385363
],
[
5.92989978,
2.68967035,
6.26568943
],
[
9.62528248,
2.364518,
0.1481494
],
[
9.58432559,
0.66014496,
5.50332337
],
[
1.54469435,
9.95064567,
9.69080207
],
[
6.01452948,
6.59665225,
4.40044923
],
[
4.5303286,
10.83616339,
5.98862401
],
[
6.0846483,
2.79680303,
10.28065873
],
[
5.15379742,
6.51392862,
9.57470567
],
[
10.86552936,
5.99517533,
7.0525126
],
[
7.16764225,
4.88736717,
1.36712901
],
[
3.9633812,
0.92732943,
3.05550201
],
[
8.40908836,
8.09536912,
8.32427625
],
[
10.2882519,
5.79735706,
2.00057249
],
[
2.36702716,
2.14039603,
6.01676005
],
[
4.33175272,
9.66070523,
0.24203615
],
[
0.77010279,
2.55734538,
3.04014967
],
[
9.55375529,
10.34644116,
11.23433888
],
[
2.83930913,
7.63094782,
6.67203953
],
[
2.64963624,
1.22321516,
0.02124053
],
[
2.75400951,
4.28164019,
8.55191888
],
[
3.56214061,
4.21417815,
0.46839458
],
[
7.28908632,
8.08397465,
0.42887019
],
[
7.4737921,
11.00382137,
2.38844534
],
[
3.48770388,
8.55609359,
3.74109654
],
[
8.70381021,
3.7408039,
4.74269276
],
[
0.99255909,
5.36289381,
8.38756856
],
[
7.66213819,
7.48395131,
4.79213526
],
[
5.99331456,
0.5023932,
6.89248099
],
[
10.53366029,
10.04516007,
5.43092357
],
[
3.47900346,
8.54768242,
1.72628507
],
[
0.3275073,
4.63080869,
2.98323023
],
[
10.20349938,
2.20467571,
4.23268497
],
[
3.68120072,
6.27449555,
8.01017078
],
[
9.58490657,
7.6973263,
6.68315507
],
[
8.014429,
9.97291934,
7.92171894
],
[
1.20042667,
6.42151721,
5.92111858
],
[
8.53320495,
8.74099107,
10.35548996
],
[
9.28197035,
0.98142339,
7.44629268
],
[
1.76741803,
8.84905392,
7.88755422
],
[
3.65965848,
6.13248677,
11.18330276
],
[
2.77011594,
0.13246171,
6.68842229
],
[
9.97143245,
4.45162504,
0.43169204
],
[
2.02053414,
3.70771062,
4.77317243
],
[
1.81676332,
4.00060965,
10.51100108
],
[
4.09236248,
2.21274224,
10.5561754
],
[
8.75243007,
0.64077936,
1.15496073
],
[
5.47298725,
3.67618467,
0.82777564
],
[
8.65170753,
9.40338257,
1.49980825
],
[
0.01740015,
9.63650633,
11.00315859
],
[
2.80920776,
5.19193949,
2.06940948
],
[
2.53105538,
8.46234847,
10.7537724
],
[
6.64890368,
4.32861908,
5.38112611
],
[
10.25082337,
7.28346901,
3.41956422
],
[
8.29287866,
10.50004517,
4.18817445
],
[
1.20302975,
0.82785404,
10.08755094
],
[
3.28943707,
10.84622596,
10.25920078
],
[
9.984773,
6.39787323,
8.92691807
],
[
9.97241891,
4.62125765,
5.95605212
],
[
8.38561172,
6.53219401,
1.41318771
],
[
6.19635371,
9.75497118,
1.20187946
],
[
6.02223188,
5.46610183,
2.89725151
],
[
5.3756877,
8.18037112,
3.4735936
],
[
2.0545646,
9.02332927,
5.27610061
],
[
9.53057979,
0.67091529,
10.04668083
],
[
6.63711211,
6.1059167,
11.02279021
],
[
4.42057323,
8.89866161,
6.33521594
],
[
0.2092789,
10.6761473,
8.23346264
],
[
4.62906156,
4.46012401,
9.65877037
],
[
1.88345427,
1.15822466,
3.97754167
],
[
1.56295543,
2.6830446,
7.87011737
],
[
0.29367579,
6.45778186,
0.54805514
],
[
3.45152851,
11.25266862,
1.39333607
],
[
5.93330963,
0.81049751,
2.6641094
],
[
4.49319724,
1.5966852,
5.03691067
],
[
6.66581225,
7.22899313,
8.35969276
],
[
6.57208763,
0.79898057,
10.10936124
],
[
3.67143759,
6.63734392,
4.83330821
],
[
0.22095978,
0.98275246,
6.35504594
],
[
1.71021444,
7.32289087,
2.90451727
],
[
8.67461475,
4.45252222,
2.89753181
],
[
10.59148213,
3.04172403,
9.71782464
],
[
2.80984652,
2.5427664,
1.79623361
],
[
7.69891267,
3.09730205,
0.15818444
],
[
11.28641901,
2.02355777,
1.36691205
],
[
4.07984446,
10.49357453,
4.04359476
],
[
7.83713874,
2.03197664,
5.38721065
],
[
5.50425409,
8.33271427,
10.50600644
],
[
6.67918452,
2.71159439,
8.3080768
],
[
4.00162478,
3.23732782,
7.0494713
]
] |
[
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_3089"
] | 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_3724273598930323061085573
|
3724273598930323061085573396254648674323304125990064207034339570686130676474012980506540121559301716726589735479280557347719588436315733945302063021246332
| 2025-04-16T18:02:06
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.993381
|
[
[
0.16970842,
0.28020969,
-0.2267688
],
[
0.02808703,
-0.36205915,
1.46422296
],
[
-0.91354526,
0.16751928,
0.56337857
],
[
-0.631697,
-0.56364796,
-0.39966577
],
[
0.16403126,
1.02775199,
0.16492407
],
[
0.46627337,
-0.19349778,
0.48138425
],
[
-1.74642199,
-1.31587707,
-0.03740511
],
[
-0.99638246,
-0.34511779,
-1.12897491
],
[
0.16798536,
1.0443394,
-0.94431159
],
[
0.3066737,
0.342194,
-0.36204354
],
[
0.52368856,
0.13570887,
-1.41505664
],
[
-0.31341323,
-0.17205766,
-0.26998037
],
[
1.20374994,
-1.96411848,
-0.36276079
],
[
0.46559697,
0.20008992,
0.24715957
],
[
0.22553806,
0.02570497,
0.11157323
],
[
0.87000803,
2.22226802,
0.22755241
],
[
-0.37943511,
0.43075914,
-0.31385352
],
[
0.13421697,
1.82554575,
0.30188448
],
[
0.69296921,
-0.11074845,
-1.08961882
],
[
1.76377454,
0.33939399,
0.1652715
],
[
0.40182992,
-0.52204991,
-0.21469123
],
[
-0.13130064,
0.18413985,
-0.00658051
],
[
-1.81093795,
0.57570054,
-0.48123174
],
[
0.89328186,
-1.1415016,
-0.17069824
],
[
0.09909395,
0.95052792,
0.45690785
],
[
0.32607483,
0.20632386,
0.14626245
],
[
-0.15366704,
-0.59542608,
-0.33148347
],
[
-0.00753034,
-0.82805363,
0.67311977
],
[
0.47724179,
-0.93301182,
0.41572654
],
[
-0.07959125,
-1.1159941,
0.27337522
],
[
-0.01951703,
-0.78837715,
-0.1512852
],
[
0.98227528,
0.36246114,
-0.2365305
],
[
0.25831548,
-0.12703252,
-0.54863754
],
[
0.28224546,
0.0637772,
-0.45397019
],
[
1.23970861,
1.03598562,
0.75695503
],
[
0.30879562,
-0.04273477,
-0.28422406
],
[
0.20118818,
-0.20414953,
-0.61219147
],
[
0.03422399,
0.26093159,
-0.20936892
],
[
0.98244725,
-0.88948838,
0.65710369
],
[
0.12445411,
0.57005013,
0.08210054
],
[
0.54467533,
-0.56044383,
-0.04986742
],
[
-0.09646169,
-0.35628737,
0.41873693
],
[
-0.74130023,
-0.39637719,
0.32088236
],
[
-0.87293322,
0.14334691,
-0.41213025
],
[
0.91119389,
0.4700921,
0.12878831
],
[
0.26210982,
-0.31231013,
-0.1520197
],
[
0.14510857,
0.11111252,
-1.00381536
],
[
-1.86951113,
1.07255322,
0.56981067
],
[
-0.59138686,
-0.67173431,
0.41785518
],
[
-0.3632303,
-2.01991408,
0.72520959
],
[
-0.18937017,
0.17037376,
1.10972452
],
[
-0.75769382,
-0.33087478,
0.32024275
],
[
0.27654577,
0.45561668,
-0.14257715
],
[
-0.01885103,
0.20034017,
-0.07680674
],
[
0.47242037,
0.90917459,
0.33526775
],
[
-1.40969972,
0.12370405,
0.51409
],
[
0.16951661,
-0.7739753,
-1.1027738
],
[
0.97351435,
-0.38033907,
0.32507598
],
[
-0.83573952,
0.12244584,
0.06971207
],
[
-0.45474282,
-0.11086657,
0.26871184
],
[
-0.36072541,
0.52974146,
-0.56784125
],
[
-0.36876813,
-0.10486895,
-0.14590577
],
[
0.39956714,
-0.23778488,
-0.14772048
],
[
0.31558443,
-0.33957235,
-0.41695158
],
[
-0.77946738,
-0.8600981,
-0.28940792
],
[
-0.69628313,
0.09371106,
0.44214051
],
[
-0.64738281,
1.05095751,
0.16754064
],
[
0.770719,
-0.12995339,
-0.55000462
],
[
0.7472005,
-0.58222423,
0.06124679
],
[
-0.82424064,
1.09082081,
0.52489945
],
[
0.25951022,
0.36127524,
0.35856849
],
[
-0.37849459,
0.16762402,
-0.07543901
],
[
0.26431756,
0.3166845,
-0.2473345
],
[
0.11762605,
1.22728882,
-0.55631614
],
[
-0.16403994,
0.18753861,
-0.2959696
],
[
0.63588171,
-0.75306657,
0.21351593
],
[
-0.20195518,
0.10506706,
-0.52896448
],
[
0.27074888,
0.01315051,
0.30110237
],
[
-0.0223305,
0.41176941,
0.82360996
],
[
-0.31187967,
-0.1091017,
0.1276007
],
[
0.83195259,
0.47183199,
-0.29849614
],
[
-0.288184,
0.03826618,
-0.31348822
],
[
-0.39714416,
-0.24961709,
-0.06473272
],
[
1.41390121,
0.8790364,
0.6243843
],
[
0.11353958,
0.13306157,
-0.48411215
],
[
-0.54896914,
0.74624969,
0.15053882
],
[
-0.63204509,
-0.31611205,
0.41659874
],
[
-0.08757003,
-1.73985302,
-0.26051711
],
[
-0.71469207,
0.15327581,
-0.79032677
],
[
-0.82162133,
0.82552187,
-0.15162306
],
[
0.63003622,
0.30341444,
0.88102194
],
[
-0.48727574,
-0.72585364,
0.42433562
],
[
-1.04911979,
-1.15059386,
0.27348008
],
[
0.50219912,
-0.06314026,
0.05224921
],
[
0.36960655,
0.1620618,
0.6967188
],
[
0.02382929,
0.20564921,
0.15076562
]
] |
[
[
0.013151369409871246,
-0.008519456783225582,
0.002648389362891395
],
[
-0.008519456783225582,
0.012691857749020527,
0.008851155007441736
],
[
0.002648389362891395,
0.008851155007441736,
0.018045473629220495
]
] | true
| null | null | null | null | null | 2.397325
| 0.976432
| null |
CO_4808632586960126881504312
|
4808632586960126881504312806540590827811889885575786204929197833718998022524507837980588591949225979451036899890874182994532310496368029257262950345326671
|
12550543632368306759315173255669630823080497299195051114839247419502297940925713552170945444212704128988005774675040542158740764811278910168797046790507237
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.17599506,
1.53212421,
8.87520649
],
[
0.98216525,
10.41324337,
6.31286059
],
[
1.91380954,
5.68068579,
4.03388534
],
[
2.2163822,
7.06139316,
1.0929822
],
[
10.80882224,
5.31051627,
10.30584183
],
[
9.05049968,
8.6090401,
4.94254944
],
[
7.63798948,
0.26536834,
7.80155115
],
[
5.89409738,
2.56036357,
6.18370676
],
[
9.7724606,
2.40194846,
0.29998782
],
[
9.68560339,
0.71314868,
5.2579092
],
[
1.39206694,
9.94144301,
9.80517468
],
[
5.83053089,
6.51461871,
4.688073
],
[
4.41447555,
10.30797654,
6.02809979
],
[
6.31782225,
2.83873891,
9.9560604
],
[
5.19319413,
6.43074207,
9.53263191
],
[
10.82883226,
5.86779129,
7.16212193
],
[
7.31091383,
5.02685864,
1.30027061
],
[
4.04032823,
0.88914204,
2.91361411
],
[
8.32375225,
7.92127346,
8.2403015
],
[
10.04427965,
6.10613298,
2.17225847
],
[
2.5078971,
2.17253343,
5.82603634
],
[
4.17700442,
9.44337158,
0.21334938
],
[
0.57901031,
2.8105434,
3.29940334
],
[
9.21336493,
10.62612416,
10.91555227
],
[
2.6215308,
7.49618825,
6.99023304
],
[
3.27733077,
1.18980148,
11.01373734
],
[
2.90442335,
4.14290338,
8.55568324
],
[
3.80667991,
4.25754031,
0.699046
],
[
7.22536892,
8.17924576,
0.17973812
],
[
7.50752834,
10.924315,
2.26881389
],
[
3.34247387,
8.58803228,
3.7664864
],
[
8.55125848,
3.9079133,
4.79241272
],
[
0.88480894,
5.32382079,
8.73253413
],
[
7.45966506,
7.43127819,
5.2430684
],
[
5.85899276,
0.19094973,
6.5177775
],
[
10.48899716,
10.0952036,
5.53250705
],
[
3.71811353,
8.30759122,
1.83056192
],
[
0.13968793,
4.83748542,
3.15888779
],
[
9.98429092,
2.45555729,
4.02043727
],
[
3.56854396,
6.03546774,
8.14360809
],
[
9.72372235,
7.59521136,
6.71130107
],
[
8.01769701,
9.67533157,
7.23239789
],
[
1.14462048,
6.36951718,
6.00138675
],
[
8.58756482,
8.69823516,
10.06438734
],
[
9.34259795,
0.92555703,
7.17589844
],
[
1.41690653,
8.67381635,
8.05775467
],
[
3.57638175,
6.09249855,
11.21779048
],
[
2.86672642,
0.07095958,
6.39166917
],
[
9.64188492,
4.68043903,
0.54123498
],
[
1.95240977,
3.88828814,
4.8335697
],
[
2.92262189,
3.26371865,
10.33594478
],
[
5.13467733,
1.43413062,
10.33723896
],
[
8.78878558,
0.66699628,
1.17546427
],
[
5.71133925,
3.8874024,
0.85373153
],
[
8.49972273,
9.46486612,
1.12701696
],
[
11.10589508,
9.95065926,
10.7972772
],
[
2.82902077,
5.24412465,
2.24322893
],
[
2.16283183,
8.59325452,
11.10404859
],
[
6.65321571,
4.43195354,
5.42681253
],
[
9.98131805,
7.59191457,
3.55187457
],
[
8.45390705,
10.52068342,
4.09723486
],
[
1.42684775,
0.89618075,
10.21778629
],
[
3.3427613,
10.6493724,
10.07635508
],
[
9.66456023,
6.27314145,
8.9607557
],
[
9.8826738,
4.6356813,
6.07628222
],
[
8.44860697,
6.84942394,
1.21046998
],
[
6.09542191,
9.49325118,
1.23239346
],
[
6.05930466,
5.95097909,
2.87604441
],
[
5.06160207,
8.54991015,
4.72524899
],
[
2.2013523,
8.88224089,
5.40902479
],
[
10.0006023,
1.04867187,
10.13482508
],
[
6.63867015,
6.14617037,
11.0513178
],
[
4.13118114,
8.77611563,
7.29000005
],
[
0.38247545,
10.903413,
8.19766013
],
[
5.08862327,
4.35647539,
9.51302453
],
[
2.05592369,
1.5860625,
3.72615728
],
[
1.61760216,
2.65206734,
7.8221783
],
[
0.26818158,
6.40647531,
0.56575405
],
[
3.61241233,
11.14153626,
1.18510368
],
[
6.03305126,
0.81715102,
2.64965244
],
[
4.35914508,
1.83560901,
4.92088122
],
[
6.71863424,
6.83225786,
8.34324531
],
[
7.73224387,
11.32084555,
9.69600902
],
[
3.60338415,
6.43744939,
4.77790603
],
[
0.39432446,
1.02079267,
5.80393647
],
[
1.67422726,
7.43125632,
3.01533557
],
[
8.64805998,
4.77935553,
2.95101601
],
[
10.89839956,
3.38832298,
10.00135538
],
[
3.57625089,
2.34584498,
1.49620942
],
[
7.89217623,
2.94561929,
11.1794404
],
[
0.00773763,
2.28593964,
1.48849105
],
[
3.80316549,
10.55483579,
3.94095991
],
[
7.88220328,
2.14494756,
5.35512389
],
[
5.32752476,
8.30137277,
10.35127774
],
[
6.7008064,
2.27022272,
7.99524557
],
[
4.01217237,
3.2033539,
7.03699315
]
] |
[
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_4371"
] | 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_3725318313100858559286256
|
372531831310085855928625674515534714017220897155697098280389845805369185720539658853200152445210060561521134782998994242774757802798931163221916394988698
| 2025-04-16T16:08:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.295751
|
[
[
0.55116434,
-1.0111404,
0.62900816
],
[
-0.38155304,
1.26825754,
0.15247631
],
[
0.99654679,
2.09309952,
-0.12526069
],
[
0.30298645,
1.04932551,
0.65764276
],
[
-0.258778,
-1.05453082,
-1.31263227
],
[
-0.3347636,
-0.42985422,
-0.53842445
],
[
-0.17895492,
-1.06515693,
-0.56677821
],
[
1.01048847,
-0.21034732,
-1.14955128
],
[
-1.97854119,
1.00728338,
-1.08709084
],
[
-1.24898963,
-0.25207678,
1.27697771
],
[
-0.77427899,
0.4308735,
-0.90954833
],
[
-0.13592462,
-0.01958273,
0.66238192
],
[
2.28794507,
-0.40686139,
2.06080934
],
[
0.28948782,
-0.83659885,
1.17591099
],
[
0.97232005,
1.46130889,
-0.36158638
],
[
-0.60941288,
0.71534778,
-0.4573475
],
[
0.61904995,
0.22277125,
-0.19817153
],
[
0.00897014,
0.40159539,
0.00644067
],
[
1.45841827,
-0.75019533,
-0.4992714
],
[
-1.25401599,
0.04493106,
0.67953594
],
[
0.10919644,
-0.29642578,
-0.02633554
],
[
-0.31054119,
0.3428941,
-1.08747449
],
[
0.66500331,
0.42246519,
0.46822815
],
[
-1.08398571,
0.68801306,
-1.88751064
],
[
0.69442687,
-1.74266645,
-1.0475729
],
[
-0.44759958,
0.8073553,
-0.68288802
],
[
-1.19270644,
0.61974408,
0.82520287
],
[
-0.54676581,
-0.46640351,
0.06588002
],
[
-0.71632023,
-0.94933028,
-0.3727162
],
[
-0.84236011,
0.65035182,
-0.82454452
],
[
-1.0425031,
-1.86133438,
0.37451407
],
[
0.26606637,
1.04258582,
0.80487985
],
[
-0.20580283,
-0.80740339,
0.18852324
],
[
0.26313158,
0.23858706,
-0.0917285
],
[
-0.16005214,
0.16253827,
-0.15141377
],
[
0.08162733,
-0.89685208,
0.36121925
],
[
-0.29561044,
-0.67509648,
0.02133674
],
[
1.01492125,
-0.47547133,
0.29287056
],
[
-0.32735057,
0.95833914,
-0.86329224
],
[
0.33719519,
0.049991,
-0.32348534
],
[
-0.27603411,
0.26536685,
1.20904356
],
[
0.21399208,
0.35123492,
-0.19224995
],
[
-0.50996846,
0.29812527,
0.71829917
],
[
0.05575363,
0.13333598,
0.50081863
],
[
0.10263069,
0.16102501,
0.26019836
],
[
-0.42605282,
1.01009457,
0.31551256
],
[
0.05172576,
-0.02003611,
0.02730166
],
[
-1.64475873,
0.87383864,
0.48490684
],
[
0.70011142,
-0.373489,
0.14407556
],
[
-0.41360678,
-1.79029207,
0.02645457
],
[
0.18401102,
1.34826209,
-0.78174336
],
[
-0.0894215,
0.62549764,
-0.33821133
],
[
1.00086454,
0.91363236,
-0.66033849
],
[
0.14046746,
-0.01939712,
-0.30062949
],
[
0.06617737,
-1.15786127,
2.02763252
],
[
0.16687943,
-0.41785604,
0.67639275
],
[
-0.63343617,
-0.5354626,
-0.41315007
],
[
-0.02833637,
-1.21914163,
0.97086402
],
[
-0.56141931,
-0.57540743,
0.45414214
],
[
-0.20913083,
0.36916771,
0.0207253
],
[
0.74485722,
-0.3393256,
0.18273243
],
[
0.11744568,
-0.27455267,
-0.00507845
],
[
1.24670154,
0.60899303,
0.95678228
],
[
0.0287734,
0.55029385,
-0.77273237
],
[
0.11756703,
-0.34678675,
-0.73244364
],
[
-0.77400271,
0.6777857,
-0.0117336
],
[
-0.05580813,
-0.42261585,
0.15756694
],
[
0.83040332,
-0.18120897,
-0.82673008
],
[
-0.36007295,
0.44501437,
-0.20777258
],
[
0.65647546,
-0.31132267,
-0.16638818
],
[
-0.17417722,
-0.31368782,
0.5253521
],
[
0.50362062,
0.34651766,
0.84492687
],
[
-0.01219345,
0.20537712,
-0.19686017
],
[
0.21202625,
0.1952591,
-0.38091545
],
[
0.74234372,
-1.49508212,
-0.03956349
],
[
0.2845689,
-0.01330866,
-0.12653974
],
[
1.13826934,
0.52669217,
-0.38282402
],
[
0.11569495,
0.05429085,
1.03756653
],
[
-0.08200287,
-0.24527078,
-0.13153819
],
[
-0.35278108,
-0.21478132,
-0.21904406
],
[
-0.31935969,
-0.59115073,
-0.53625185
],
[
-1.11386558,
-0.59160787,
0.84768368
],
[
0.47059967,
0.3029308,
-0.4818038
],
[
-0.07978878,
0.22160569,
-0.28308593
],
[
0.60654067,
0.24587333,
0.33799336
],
[
0.26748817,
-0.04922058,
-0.85883045
],
[
-0.86596824,
0.15360688,
-0.36663716
],
[
0.93004912,
0.56244253,
-0.02580501
],
[
0.09628656,
-0.156196,
0.43632106
],
[
-0.66458057,
-0.25238407,
-1.02442407
],
[
0.34878134,
-0.22103582,
0.15113992
],
[
-0.08532093,
0.53764316,
-1.61888151
],
[
-0.28660714,
-0.43194747,
-0.49996815
],
[
0.5425487,
-0.30275771,
0.2130134
],
[
-0.12818387,
0.9723479,
2.39447933
],
[
-0.0510263,
-0.5642051,
0.50493762
]
] |
[
[
0.027272668482818,
-0.0028800207168770096,
0.006210258289146545
],
[
-0.0028800207168770096,
0.015114295144257295,
0.003871251658199206
],
[
0.006210258289146545,
0.003871251658199206,
0.024270833561772568
]
] | true
| null | null | null | null | null | 3.105988
| 1.085238
| null |
CO_1041128659001095166100420
|
10411286590010951661004209018242447732498205091940573377977098040582535980784270461290691536074354425146133956866255903904302802700886685503040750971383167
|
8626636586123319315610441117056188137626808012613152514247019125570197390004498109197483065971217625998697312145213827319202570437739284028767248010213691
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28174659,
1.60441649,
8.74800701
],
[
1.09617838,
10.30477764,
6.4388384
],
[
1.90812584,
5.64478074,
4.14978257
],
[
2.25368554,
7.02307389,
1.02066601
],
[
10.80405782,
5.33102752,
10.27565356
],
[
9.27772494,
8.52104959,
4.89857368
],
[
7.55270775,
0.29007582,
7.85096544
],
[
5.76475888,
2.65467982,
6.1477786
],
[
9.72448369,
2.4246471,
0.31296752
],
[
9.88826527,
0.57547707,
5.26512952
],
[
1.41483945,
9.99617381,
9.7819951
],
[
5.92623659,
6.53177482,
4.55390924
],
[
4.48195277,
10.30009808,
5.90466966
],
[
6.28094603,
2.94887031,
9.87419352
],
[
5.09317945,
6.41701326,
9.55571349
],
[
10.9231595,
5.84752442,
7.17101449
],
[
7.28862045,
4.99027778,
1.30191475
],
[
4.00478267,
1.03289139,
2.9904552
],
[
8.14833591,
7.90305849,
8.11764211
],
[
10.2577685,
6.08578364,
2.04646997
],
[
2.38714924,
2.09873229,
5.83944135
],
[
4.2478975,
9.54242732,
0.28987994
],
[
0.48106011,
2.82776738,
3.30386118
],
[
9.22134308,
10.57516055,
10.91927686
],
[
2.74297838,
7.64127018,
7.04530327
],
[
3.19360935,
1.16146831,
11.03982476
],
[
2.88944761,
4.08944138,
8.5592806
],
[
3.76586883,
4.2174346,
0.76613971
],
[
7.25080943,
8.15378984,
0.29364905
],
[
7.49911422,
10.8767932,
2.40759896
],
[
3.43031336,
8.6228012,
3.71700017
],
[
8.55612951,
3.82402478,
4.82656951
],
[
0.92123175,
5.35431349,
8.73219889
],
[
7.60112346,
7.46810172,
5.0327355
],
[
5.85518116,
0.29335935,
6.56520096
],
[
10.73575524,
10.06666446,
5.30495414
],
[
3.81636283,
8.30789564,
1.79550206
],
[
0.15621695,
4.88763058,
3.11460318
],
[
10.1810509,
2.30050899,
4.32255165
],
[
3.43262821,
6.10560265,
8.25869571
],
[
9.88432905,
7.50614228,
6.53878645
],
[
7.86688618,
9.65316156,
7.30721723
],
[
1.23000893,
6.28775317,
5.99245839
],
[
8.26124712,
8.61454705,
9.9666081
],
[
9.40319144,
0.87697694,
7.19831112
],
[
1.48624633,
8.67677699,
8.07657657
],
[
3.45421656,
6.01531326,
11.06425376
],
[
2.94738659,
0.07241894,
6.46507299
],
[
9.63311404,
4.71878832,
0.51861723
],
[
1.80490661,
3.85033449,
4.9101816
],
[
2.79450098,
3.13479663,
10.42258809
],
[
5.11767236,
1.56422264,
10.48933025
],
[
8.67125599,
0.68057475,
1.27828346
],
[
5.59275635,
3.93448801,
1.19597223
],
[
8.51623261,
9.53675348,
1.05027964
],
[
10.94702475,
9.79680362,
10.53470714
],
[
2.93901247,
5.31680882,
2.2420851
],
[
2.28306567,
8.70200088,
11.10545787
],
[
6.63469405,
4.58389188,
5.25375703
],
[
10.10558261,
7.46174154,
3.49546802
],
[
8.46002953,
10.57780793,
4.15534005
],
[
1.30288026,
0.90444,
10.16928142
],
[
3.33099488,
10.66274603,
10.00739346
],
[
9.68836678,
6.21855918,
8.95859935
],
[
9.7176914,
4.57018811,
6.31818514
],
[
8.4556578,
6.78895382,
1.26076231
],
[
6.11362567,
9.7158039,
1.2219748
],
[
6.08670156,
6.1170455,
2.72355828
],
[
5.20413111,
8.57814894,
4.64239734
],
[
2.19967757,
8.93009103,
5.45025235
],
[
9.95231984,
1.03374111,
10.21690825
],
[
6.57324324,
5.97532403,
10.90063918
],
[
4.25961339,
8.84159874,
7.26516171
],
[
0.36895012,
10.96490482,
8.1930081
],
[
4.8909924,
4.3787102,
9.46960675
],
[
1.97570322,
1.55800136,
3.78176906
],
[
1.38528745,
2.67309884,
7.7681667
],
[
0.34151176,
6.45447386,
0.43203317
],
[
3.59698046,
11.22032921,
1.30829442
],
[
5.99729146,
0.75681447,
2.90391261
],
[
4.33467971,
2.06692038,
4.87108966
],
[
6.53577086,
6.90318504,
8.07769582
],
[
7.57706323,
11.22347588,
9.74394503
],
[
3.72043495,
6.51212768,
4.85112121
],
[
0.50297644,
0.90829386,
5.80447417
],
[
1.70060653,
7.45798217,
3.08161039
],
[
8.77103693,
4.59536781,
2.97184381
],
[
10.51509909,
3.31108988,
9.8493861
],
[
3.30698417,
2.36780686,
1.49632441
],
[
7.7596326,
3.18332042,
0.01302275
],
[
11.26385802,
2.44008181,
1.50312951
],
[
3.68112152,
10.59389612,
4.06933086
],
[
7.68331131,
2.18199758,
5.43358998
],
[
5.2933358,
8.25200878,
10.47498851
],
[
6.69081249,
2.27780264,
7.9269379
],
[
3.89451622,
3.3533064,
6.97969622
]
] |
[
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_5923"
] | 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_3726288392509207804838004
|
3726288392509207804838004959048545427214538563246349444954298836626750769924910337823183183959457596994470848901777788547331885567842046626852473445290232
| 2025-04-16T16:08:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.427913
|
[
[
-0.19711868,
-0.01244262,
0.54543502
],
[
1.80528734,
-0.35463678,
-0.74991372
],
[
0.26866373,
0.89066644,
-0.38876369
],
[
-0.26920425,
0.23093205,
0.43846984
],
[
0.85199698,
-0.16314044,
0.55638645
],
[
-0.39322864,
-0.28080301,
-0.40412156
],
[
-0.14728661,
-0.81382072,
0.89281335
],
[
0.41902435,
0.58761086,
1.02470828
],
[
-0.06488641,
1.24121224,
-0.28204118
],
[
0.07833552,
1.20795187,
-1.40640118
],
[
0.47785968,
-1.13955914,
-0.63584234
],
[
0.86913,
0.09359101,
-0.14322142
],
[
-0.49299781,
-1.34949799,
0.07894203
],
[
2.65997739,
-0.70523991,
0.18728686
],
[
0.09993531,
0.00139519,
-1.06382792
],
[
0.96806395,
-0.96107431,
0.74386365
],
[
-0.39500562,
-0.37787924,
0.28105978
],
[
0.43430521,
0.30892158,
-0.95219262
],
[
-1.43219816,
0.18922844,
0.38305551
],
[
-0.04915245,
-0.04546293,
-0.61059044
],
[
-0.56646915,
-0.06583423,
0.46836126
],
[
-1.03096129,
0.16325304,
0.80546565
],
[
-0.96000248,
-1.18188887,
-0.70904385
],
[
-0.15147579,
-0.52765785,
0.61381698
],
[
0.54463975,
-0.214732,
-0.5517903
],
[
-0.64794846,
-0.01395633,
1.09553466
],
[
-0.43367361,
0.87898697,
0.76223749
],
[
0.34707606,
-0.30568651,
0.41564063
],
[
0.25367697,
0.71116111,
-0.48719141
],
[
-1.55500409,
0.48064917,
-0.17775852
],
[
-0.85624411,
-1.27857268,
0.12057495
],
[
0.09546403,
-0.53475221,
0.33842024
],
[
-0.76167784,
0.16755496,
-0.11827995
],
[
0.24852502,
0.07798185,
-0.28219733
],
[
1.13799058,
0.85498326,
0.38956258
],
[
0.40468071,
-0.52320022,
0.07257498
],
[
0.04723446,
0.05456314,
-0.41279782
],
[
0.63973774,
-0.2815757,
0.16370452
],
[
0.45684506,
0.54289855,
0.12937321
],
[
-0.36722656,
-0.07928238,
0.15868332
],
[
-0.24530414,
0.39222248,
-0.94906432
],
[
0.15198629,
0.26900807,
0.17497777
],
[
-1.11427092,
-0.97971325,
-0.16835039
],
[
-0.43523078,
-0.59143633,
0.38782567
],
[
-1.0227358,
-0.06393781,
1.18009823
],
[
-0.70791418,
0.55862286,
1.09716803
],
[
0.10522278,
-0.8499057,
0.00428039
],
[
-1.01287981,
0.07049493,
0.31297393
],
[
-0.57584639,
-0.42581713,
-0.14736071
],
[
-0.7336271,
1.65218606,
-0.06248228
],
[
0.20999093,
0.23103353,
0.13930467
],
[
-0.2903729,
-0.91769659,
0.36073708
],
[
-0.36436619,
0.36291961,
0.26931365
],
[
-0.08894068,
0.29848061,
-0.5856486
],
[
0.073936,
-0.28463643,
-0.81559041
],
[
-0.4525607,
-0.04422564,
0.05549417
],
[
-0.80161725,
0.69266566,
-0.13358456
],
[
0.14808816,
0.50902973,
-0.96210351
],
[
-0.04761513,
-0.0464788,
0.03661306
],
[
-0.57851691,
0.82156838,
1.26408595
],
[
0.20269861,
-0.29327617,
0.50068161
],
[
0.12745963,
0.08536586,
-0.44422665
],
[
-0.34573083,
-0.06003637,
-0.43661598
],
[
0.08016036,
-0.08731345,
-0.50265123
],
[
0.37634433,
0.70740717,
-0.46260273
],
[
-0.0881156,
-1.01248108,
0.32986882
],
[
0.24175372,
0.25737472,
-0.21308542
],
[
0.17823178,
0.55598353,
0.31297715
],
[
0.50110034,
-0.44257936,
0.17125527
],
[
0.19189344,
-0.27493228,
-0.15928896
],
[
-0.16422641,
-0.40309721,
-0.74772113
],
[
0.33082979,
0.08475365,
0.46360637
],
[
0.53029905,
0.27963287,
0.14024197
],
[
0.25361712,
0.4428814,
1.44990502
],
[
-1.35180751,
0.94652852,
-0.48389465
],
[
0.58300913,
-0.50318555,
-0.20246228
],
[
-0.00817081,
-0.50656696,
-0.5653625
],
[
-0.31061227,
-0.75852706,
-0.18556489
],
[
-0.02601466,
1.12230616,
0.38078556
],
[
0.58062025,
-1.11994574,
0.06230986
],
[
-0.76920797,
-0.31075549,
-0.38701229
],
[
0.69750627,
0.04594919,
-0.13153591
],
[
0.00712466,
0.98216661,
-0.63955397
],
[
0.60651027,
0.02626969,
0.37945585
],
[
0.19983572,
-0.38350132,
0.39694936
],
[
-0.04710908,
-0.70957458,
-0.35079396
],
[
-0.14706277,
0.41547247,
-0.00835997
],
[
-0.35650201,
0.57467189,
-0.16747874
],
[
0.20430878,
0.42541285,
-0.97304143
],
[
0.12145878,
-0.03883175,
0.1116732
],
[
0.65640115,
0.44014151,
1.039339
],
[
0.35295353,
0.4779318,
-0.62220119
],
[
0.22740035,
0.29880789,
0.26321005
],
[
1.04586518,
0.38937883,
0.04778065
],
[
0.1161236,
-0.29077805,
-0.20342078
],
[
0.66623774,
-0.46789754,
-0.81854025
]
] |
[
[
0.026207864460682063,
-0.0021032493086295323,
0.004254490997750552
],
[
-0.0021032493086295323,
0.01742263275322411,
0.0020806263596178922
],
[
0.004254490997750552,
0.0020806263596178922,
0.02808241662990568
]
] | true
| null | null | null | null | null | 2.758246
| 0.948784
| null |
CO_1167154732407008010798687
|
11671547324070080107986878251574110217890368302236516330781252419401485713794376642885664789572025330400290244541110301867884562462330366577932992541140865
|
5328734651513351290988217983286666249043751868065627392904194404251913225069590521281444410876181574643846432436703360486454104093334930356039385336690168
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03168388,
1.59476462,
8.66949186
],
[
0.93815595,
10.39519664,
6.46436818
],
[
1.95446722,
5.59730925,
4.17952864
],
[
2.27403375,
7.04107757,
1.10607009
],
[
10.87805973,
5.308439,
10.22410886
],
[
9.12561812,
8.58032331,
4.91000508
],
[
7.63388705,
0.3121859,
7.74580511
],
[
5.86663148,
2.47364719,
6.06326978
],
[
9.69888106,
2.43614286,
0.24681416
],
[
9.72734531,
0.60324524,
5.3584141
],
[
1.40066561,
10.09561192,
9.85661685
],
[
5.79402889,
6.5806258,
4.50722549
],
[
4.5085643,
10.32388765,
5.97296249
],
[
6.19370668,
2.934735,
9.93116552
],
[
5.19081492,
6.46738422,
9.60533806
],
[
10.83502114,
5.90320067,
7.05088613
],
[
7.3483785,
5.00496643,
1.21610689
],
[
3.91292414,
0.9568658,
2.98459227
],
[
8.39157151,
7.90155053,
8.17177947
],
[
10.20198508,
6.09003075,
2.167474
],
[
2.51676882,
2.02258207,
5.876922
],
[
4.24896259,
9.47211114,
0.33660266
],
[
0.52808964,
2.852799,
3.35255729
],
[
9.24160973,
10.59170011,
10.83129701
],
[
2.69568305,
7.60820261,
7.06958318
],
[
3.18524417,
1.17266939,
11.01618576
],
[
2.89940266,
4.10687756,
8.5296332
],
[
3.71714847,
4.16939074,
0.74499265
],
[
7.27588161,
8.13624116,
0.32980448
],
[
7.53987194,
10.97418768,
2.26782652
],
[
3.31061382,
8.64948025,
3.7691169
],
[
8.52531358,
3.77120392,
4.76459618
],
[
0.99173158,
5.32764587,
8.66620221
],
[
7.51338107,
7.40237662,
5.13897667
],
[
5.87216166,
0.22916918,
6.59038565
],
[
10.5173761,
10.07104696,
5.50270919
],
[
3.86327974,
8.16072319,
1.9154504
],
[
0.0976136,
4.91215045,
3.3315685
],
[
10.05617738,
2.24713275,
4.16810279
],
[
3.64568858,
6.10461675,
8.15002276
],
[
9.87410107,
7.57966166,
6.70231379
],
[
8.10552085,
9.66069787,
7.13540368
],
[
1.26569565,
6.40329997,
6.05843342
],
[
8.48752216,
8.6911287,
10.01707321
],
[
9.53612787,
1.08548045,
7.24865715
],
[
1.60837957,
8.83693787,
8.08868661
],
[
3.51048251,
6.06746908,
11.15875502
],
[
2.92771792,
0.09560612,
6.56819162
],
[
9.75497027,
4.76749417,
0.5281677
],
[
1.94529006,
3.67401211,
4.87333314
],
[
2.77427434,
3.26618487,
10.37605706
],
[
4.95106224,
1.60887444,
10.34599421
],
[
8.74978519,
0.73354618,
1.04532365
],
[
5.62332518,
3.89441913,
1.01714603
],
[
8.57249278,
9.57880549,
1.18722016
],
[
11.07398324,
9.85378106,
10.79275897
],
[
2.86482271,
5.00613066,
2.34208787
],
[
2.21968465,
8.68670021,
0.02422723
],
[
6.58129765,
4.29477284,
5.2995487
],
[
10.05306628,
7.52432179,
3.51177294
],
[
8.46934277,
10.54111842,
4.01273318
],
[
1.35890376,
0.84416407,
10.11011261
],
[
3.44757075,
10.63949779,
10.16414823
],
[
9.7501423,
6.25448961,
8.90000246
],
[
9.69104158,
4.49156442,
6.2320938
],
[
8.43331287,
6.92373911,
1.37580937
],
[
6.11863616,
9.58486216,
1.32910579
],
[
6.1485549,
5.9150984,
2.74615258
],
[
5.14324145,
8.64360395,
4.54962849
],
[
2.1123069,
8.98244092,
5.50406579
],
[
10.03851008,
1.04869589,
10.19655131
],
[
6.6871297,
6.1508889,
10.998921
],
[
4.26469333,
8.77998138,
7.15175426
],
[
0.20522915,
10.90839483,
8.18951883
],
[
5.07927696,
4.39364379,
9.51560892
],
[
1.93878905,
1.51295484,
3.80382022
],
[
1.49567489,
2.74557545,
7.7959122
],
[
0.33265885,
6.4975095,
0.60349211
],
[
3.49665207,
11.08106387,
1.31880689
],
[
5.90341536,
0.90265389,
2.63580977
],
[
4.41454251,
1.91257609,
4.86702892
],
[
6.64545916,
7.00050509,
8.31439495
],
[
7.6589462,
11.07805452,
9.58484845
],
[
3.66799884,
6.56268954,
4.76037944
],
[
0.4467668,
0.99940373,
5.85390387
],
[
1.69338236,
7.41945546,
3.1186212
],
[
8.66829762,
4.55032797,
2.92401554
],
[
10.86828459,
3.30288593,
9.91772822
],
[
3.24577899,
2.28237275,
1.53122
],
[
7.80751151,
3.26855252,
11.14187909
],
[
11.18881527,
2.39485129,
1.52395186
],
[
3.59089989,
10.60299103,
4.10720759
],
[
7.73699741,
1.88612635,
5.31457191
],
[
5.25407177,
8.22546908,
10.50990313
],
[
6.72643792,
2.30216299,
8.05225905
],
[
3.94146543,
3.14177518,
7.12510024
]
] |
[
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_4899"
] | 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_3726454587833525891960626
|
3726454587833525891960626762529678494016094787010246152508621360258413692630753028352796026704051678521821595602372545156761598475841585315859127813468657
| 2025-04-16T17:41:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.300871
|
[
[
0.40136842,
0.34766374,
0.29516114
],
[
0.25182441,
0.77382567,
1.62438337
],
[
0.29872273,
0.0771758,
0.20358072
],
[
0.05458845,
-1.89408255,
-1.28905717
],
[
-0.65213279,
0.04568729,
-0.37703124
],
[
-0.41328263,
0.21344693,
0.92880104
],
[
0.36254999,
-0.48450434,
1.39238168
],
[
-0.63217344,
-0.32734093,
0.47953918
],
[
0.94816008,
-0.86774872,
0.54504883
],
[
-0.04106581,
-0.44182372,
-0.68706388
],
[
0.17519822,
-0.156951,
-1.07874972
],
[
0.36405892,
-0.47781586,
0.36800953
],
[
-1.26030989,
0.63143862,
-0.19768929
],
[
-0.78886938,
-0.33215159,
-0.73167055
],
[
-0.90571053,
-0.72648769,
1.28332805
],
[
-0.11510197,
0.95538778,
-0.06777862
],
[
0.23939519,
0.74858821,
-0.9175856
],
[
-0.30528534,
0.22079136,
-0.05079804
],
[
0.24607279,
1.64778214,
-0.09946674
],
[
-1.0462542,
0.10287206,
-0.07968057
],
[
0.04995329,
-0.67706362,
-0.54116267
],
[
0.70814102,
0.98783252,
-1.6326736
],
[
-0.46749778,
-0.50479933,
-0.99314892
],
[
-0.38975769,
0.85881472,
0.84091879
],
[
-0.1527936,
-0.04761093,
0.85621067
],
[
-0.56960979,
0.47790664,
-0.69246794
],
[
0.46933107,
-0.35289973,
0.01600913
],
[
2.15315669,
-0.27529476,
-0.55270269
],
[
0.1854133,
-0.91179294,
-0.48833902
],
[
-0.55577922,
-0.73191938,
-0.25415879
],
[
0.72412136,
0.16138359,
1.28263427
],
[
-0.1353766,
-0.12559173,
-1.01820642
],
[
-0.31671045,
-0.1259052,
0.31702007
],
[
-0.15469335,
0.00741028,
0.03725297
],
[
0.30269368,
-0.00376812,
0.54553418
],
[
-0.99274166,
-0.11327315,
-0.95497024
],
[
1.23936533,
1.00154699,
-0.57531523
],
[
0.3826481,
0.56977177,
0.10797134
],
[
-0.00321456,
-0.10074295,
0.64390957
],
[
-0.29304046,
-0.2320277,
-0.27487877
],
[
-0.20138224,
-0.62954504,
0.3403392
],
[
-0.60534971,
-0.66940423,
0.57847786
],
[
0.32832397,
-0.05793619,
-0.3128638
],
[
-0.54153106,
-0.49731814,
-0.86632907
],
[
-0.18431975,
0.23105462,
0.5760925
],
[
0.58624671,
0.13697821,
-0.45543291
],
[
-0.51253635,
0.11499161,
0.53575319
],
[
0.06089433,
-0.13245353,
-0.19067133
],
[
-0.61860598,
-0.84969339,
1.23759363
],
[
-0.18935363,
0.28992343,
0.25584726
],
[
-0.18280806,
-0.55719327,
0.29183118
],
[
0.3550871,
0.31781715,
-0.03584506
],
[
0.11033431,
0.51986075,
-0.63116769
],
[
-1.35686214,
-0.10688606,
-0.26129476
],
[
-0.8286554,
0.1350839,
-0.67877964
],
[
0.45386156,
-0.1362839,
0.04074632
],
[
-0.26897519,
0.338634,
0.16194072
],
[
0.4225858,
0.76026474,
0.36155644
],
[
0.44874625,
0.20122156,
-0.37635001
],
[
-0.25425657,
-0.48863281,
-0.54869263
],
[
0.57835131,
-0.10549139,
0.76405674
],
[
0.48640846,
0.31604996,
0.05030106
],
[
0.47035253,
-1.30898225,
1.00230253
],
[
-0.09289523,
-0.06588718,
-0.70170069
],
[
-0.33453242,
-0.33008918,
0.13246568
],
[
0.97467333,
-1.08628053,
1.12594572
],
[
-0.15630393,
0.65326356,
0.24553205
],
[
-0.20404511,
0.41555079,
0.48258621
],
[
-0.73024524,
1.28982629,
-0.50955335
],
[
0.18034906,
-0.18749068,
-0.08176201
],
[
-0.36984995,
0.0124527,
0.30242846
],
[
-0.46335896,
-0.14998578,
0.54294482
],
[
-0.67826052,
-0.22545918,
0.03784666
],
[
0.72001915,
-0.38454019,
-0.20046201
],
[
-0.40434879,
0.49600311,
-0.50696569
],
[
0.2087763,
-0.2642388,
0.49243335
],
[
0.33020903,
0.43717905,
0.23199987
],
[
0.57605338,
0.84683154,
-0.1014617
],
[
0.44140898,
-0.82612244,
0.09966807
],
[
-0.01508692,
0.181334,
-0.31318611
],
[
-0.07280568,
0.02337,
-0.99316574
],
[
1.20034868,
0.55489484,
-1.19770273
],
[
-0.05888748,
-0.12653071,
-0.54673253
],
[
-0.35473804,
-0.11958773,
0.08369996
],
[
0.05931048,
-0.2716033,
0.21411962
],
[
0.26040093,
-0.03360495,
1.38476111
],
[
0.49619923,
0.21506038,
-0.00363608
],
[
0.97862055,
0.60380525,
-1.21051147
],
[
-0.19064634,
0.12630995,
0.10578996
],
[
0.368317,
0.19592866,
0.3334959
],
[
-0.2961512,
0.08067681,
-0.26903274
],
[
-0.03815888,
-0.99457838,
-0.76358121
],
[
0.26023614,
0.17407362,
0.61146605
],
[
0.29419871,
-0.20716009,
0.24880936
],
[
-0.19286794,
-0.00632337,
-0.02528201
],
[
-0.71910617,
1.16058594,
0.63467589
]
] |
[
[
0.045470767213931375,
-0.008787256340671228,
0.004540477788502256
],
[
-0.008787256340671228,
0.03538567572012845,
0.0039607600545509105
],
[
0.004540477788502256,
0.0039607600545509105,
0.03202327299245035
]
] | true
| null | null | null | null | null | 2.291767
| 0.924383
| null |
CO_9621364456113631958846661
|
9621364456113631958846661865288050827728765043293937519256873206097908904541333186932754164643214586597889238392919075161467703873341584020409134231443505
|
11865936332361148327713524782495661780728881318847152386590732406790698087458471334066031886156430459265765779228531795951724365349114230564050512493898484
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1513251,
1.40095305,
8.46487836
],
[
1.02234335,
10.27846555,
6.39316048
],
[
1.75685277,
5.66670683,
4.04293527
],
[
2.2234941,
7.06477514,
1.01200604
],
[
0.0181385,
5.03146082,
10.19452513
],
[
9.31791935,
8.5382491,
4.60924187
],
[
7.61231864,
0.52347591,
8.17255271
],
[
6.01352999,
2.6023058,
6.20580822
],
[
9.61246638,
2.52597249,
0.07929859
],
[
9.75616973,
0.75509929,
5.34415734
],
[
1.31556233,
9.99180513,
9.78226554
],
[
6.05469354,
6.36687162,
4.35495757
],
[
4.62378097,
10.67339513,
6.09426562
],
[
6.0158155,
2.69710332,
10.21201705
],
[
5.24582839,
6.54648635,
9.57904024
],
[
10.88613317,
5.98468258,
7.06103956
],
[
7.20727495,
4.88876127,
1.18516305
],
[
3.97295954,
0.98568817,
3.14564263
],
[
8.51431134,
7.84634751,
8.37939315
],
[
10.19044717,
5.96785513,
1.98418044
],
[
2.46707571,
2.11658788,
6.05521492
],
[
4.08008759,
9.54607974,
0.3304037
],
[
0.74666285,
2.7422151,
3.21602577
],
[
9.38836457,
10.41978335,
11.01992769
],
[
2.85867258,
7.5978866,
6.73043023
],
[
2.53514592,
1.14651761,
0.1038921
],
[
2.92101559,
4.24660808,
8.54267997
],
[
3.50306244,
4.18724701,
0.60829448
],
[
7.20783656,
8.22121393,
0.46746329
],
[
7.53762869,
11.07205949,
2.30665912
],
[
3.42456304,
8.48352136,
3.74229475
],
[
8.65622507,
3.83643664,
4.72079195
],
[
1.02011052,
5.22770009,
8.28655224
],
[
7.8067053,
7.23297626,
4.64177954
],
[
6.21420977,
0.40658474,
6.66614794
],
[
10.62287156,
10.13817025,
5.45817681
],
[
3.55846599,
8.33035965,
1.79412541
],
[
0.05576246,
4.76162422,
3.17569189
],
[
10.27779065,
2.30237179,
4.10454673
],
[
3.63182257,
6.256072,
8.11985081
],
[
9.71961255,
7.7208213,
6.59750661
],
[
8.24834639,
9.92882835,
7.89286427
],
[
1.10756979,
6.48217676,
5.89281782
],
[
8.46624357,
8.75611444,
10.29828332
],
[
9.35920163,
1.22334148,
7.22090474
],
[
1.60253816,
8.78597846,
7.91473133
],
[
3.78732621,
6.14222293,
11.27485992
],
[
2.84394564,
0.08198822,
6.71921579
],
[
9.83477053,
4.69884672,
0.2201444
],
[
1.97996562,
3.73710956,
4.76461397
],
[
2.0113291,
4.30320395,
10.44448777
],
[
3.90632819,
2.2328446,
10.59387878
],
[
8.83236821,
0.72132635,
1.13989345
],
[
5.57315736,
3.74448713,
0.7536473
],
[
8.63471093,
9.50425603,
1.40644516
],
[
11.12585095,
9.6981511,
11.01481523
],
[
2.68009767,
5.14466116,
2.16028948
],
[
2.2514697,
8.46707935,
10.8779163
],
[
6.66905612,
4.38037156,
5.38859376
],
[
10.34102971,
7.50748891,
3.38948811
],
[
8.4590365,
10.54496163,
4.0035823
],
[
0.89851713,
0.75211293,
10.22471114
],
[
3.12596048,
10.90207588,
10.21875587
],
[
10.06361251,
6.40352894,
9.00596616
],
[
9.90409334,
4.68502659,
6.00390542
],
[
8.33053333,
6.82776931,
1.36042928
],
[
6.04043201,
9.70559869,
1.24905299
],
[
6.03343341,
5.53159422,
2.63013446
],
[
5.36272115,
8.06411406,
3.88248095
],
[
2.10156501,
8.9953497,
5.27915811
],
[
9.49918945,
0.81404887,
9.83843496
],
[
6.71027269,
6.22983197,
10.9809512
],
[
4.51897786,
8.81065671,
6.68392355
],
[
0.07120204,
10.74939307,
8.23587765
],
[
4.84159317,
4.36895625,
9.5389956
],
[
1.97376666,
1.31181418,
3.96756294
],
[
1.58107603,
2.58841837,
7.88025516
],
[
0.34867861,
6.22920794,
0.56573695
],
[
3.30092841,
11.20728028,
1.48317919
],
[
5.92539662,
0.84195163,
2.77292555
],
[
4.44017483,
1.62258818,
5.15564425
],
[
6.78571957,
6.93937718,
8.42591184
],
[
6.65744798,
0.7857012,
9.96192616
],
[
3.55457859,
6.62226916,
4.87011011
],
[
0.37749997,
1.06588553,
6.17935146
],
[
1.63833105,
7.40133906,
2.90819529
],
[
8.5942999,
4.4656372,
2.78447728
],
[
10.63546537,
3.08701153,
9.79781535
],
[
2.97993843,
2.43895871,
1.76766263
],
[
7.73944991,
3.20487613,
11.12480716
],
[
0.01509606,
2.36514861,
1.38908511
],
[
4.03468906,
10.52275923,
4.19821073
],
[
7.86062286,
2.03850269,
5.10105021
],
[
5.24285676,
8.43038803,
10.43040412
],
[
6.76611061,
2.59486421,
8.07379958
],
[
4.05028747,
3.10421749,
7.04606189
]
] |
[
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_2302"
] | 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_3730547553102593167656004
|
3730547553102593167656004334963423819833470775270017977920223863590634830266526853491821938214653852545360672920359097538516582555498721163221503840195905
| 2025-04-16T20:33:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.332614
|
[
[
-0.59471212,
-0.33079707,
0.02964134
],
[
-0.19326137,
0.36642528,
-0.08012279
],
[
-0.69632392,
-0.45693601,
1.66067448
],
[
-0.8491461,
0.6091634,
-0.81290961
],
[
0.22698969,
0.42948932,
-1.56423024
],
[
-0.11706089,
0.19196622,
-0.31300602
],
[
0.4239409,
0.33787406,
-0.06865851
],
[
0.14176269,
0.53768453,
0.14104823
],
[
0.70920662,
0.09222827,
0.30600444
],
[
1.43302885,
-1.36295112,
-1.75826388
],
[
-0.86151949,
0.46157711,
-2.15528334
],
[
0.53973214,
-0.7065407,
1.38519211
],
[
0.36867865,
-1.22323531,
-0.72970623
],
[
-1.55500002,
-0.41442703,
-0.86249286
],
[
0.51872853,
1.02825671,
0.15792582
],
[
-0.59347852,
-0.29585645,
-0.20686865
],
[
-0.38822187,
0.33105605,
1.1034373
],
[
0.27546377,
0.03029169,
0.28273203
],
[
0.76128123,
0.700849,
0.64698435
],
[
-1.34777392,
0.68008962,
0.37562235
],
[
0.1181336,
0.23600819,
-0.7025938
],
[
0.31914895,
-0.01885921,
0.93616307
],
[
0.26103273,
0.25731794,
1.27721099
],
[
-1.39600617,
-1.08384746,
-0.76939937
],
[
0.65610802,
-0.50115294,
0.25465939
],
[
-0.15735028,
-0.37801966,
-0.12631606
],
[
0.07246952,
1.08727691,
-0.33725253
],
[
0.40967305,
-1.38949805,
1.24866054
],
[
0.16847882,
0.40807889,
-0.65831128
],
[
0.23896357,
0.72799475,
0.49959567
],
[
0.05302203,
0.33636629,
1.18543191
],
[
1.2666722,
1.73386275,
-0.09383108
],
[
0.90092397,
-0.45223153,
1.86233091
],
[
-0.3239976,
-0.88872765,
-0.73696285
],
[
0.40478777,
0.3268967,
1.18273848
],
[
0.50240558,
-0.36647224,
-0.00806556
],
[
1.19950758,
0.80766971,
-1.32306211
],
[
1.19778792,
0.79423259,
0.18617677
],
[
0.25484825,
-0.46734294,
0.59467531
],
[
0.38751218,
-0.43184624,
-0.10127155
],
[
0.72953606,
0.58186748,
0.21272856
],
[
0.27147458,
-0.67440274,
0.37311365
],
[
0.70230898,
0.41967396,
-0.4846986
],
[
-0.57126894,
0.44952985,
-0.14745586
],
[
-0.94046934,
0.33978716,
0.88939907
],
[
0.02845897,
-1.04707041,
-0.52156054
],
[
0.95158514,
1.05442436,
-0.99959779
],
[
-0.19449647,
0.42506689,
0.36546364
],
[
0.143542,
-0.00222948,
0.10184019
],
[
0.08733086,
-0.01237634,
0.07039183
],
[
0.67572563,
-0.1087642,
0.23917746
],
[
-0.10201314,
-0.46556306,
-0.12504407
],
[
0.26667612,
0.41647485,
-0.45106529
],
[
0.25687464,
0.05826013,
-0.24402266
],
[
1.38036168,
0.81080041,
0.41095568
],
[
-0.33557526,
0.03602522,
0.90544034
],
[
-0.25408706,
0.40954565,
0.01869524
],
[
-1.35811953,
-0.71316208,
-0.51073984
],
[
-0.75410594,
-0.34427202,
0.00272553
],
[
0.26020796,
-0.32933703,
0.25010167
],
[
0.13875115,
-0.37653399,
-0.13841302
],
[
0.13197085,
0.83335238,
0.31421022
],
[
1.64185918,
0.33505884,
0.39427821
],
[
0.55064211,
-0.12796853,
-0.18109778
],
[
-0.70863252,
-0.61665147,
-0.88766554
],
[
-0.21224261,
0.3674764,
0.3221445
],
[
-1.29526114,
-0.43618378,
-0.27591186
],
[
0.34655185,
-0.07981249,
-0.4331972
],
[
-0.70588564,
1.89645573,
-1.13039743
],
[
-0.23264559,
0.14267733,
0.16417624
],
[
0.51846793,
-0.18853293,
0.03681446
],
[
-1.03624848,
0.03732995,
-0.51092568
],
[
-0.56862454,
0.38575625,
-0.29042874
],
[
-0.35666639,
0.03297452,
1.30428459
],
[
0.15169298,
-0.00597953,
-0.04201149
],
[
-0.54388908,
-0.07296141,
0.44427513
],
[
-0.19652095,
-1.00167451,
0.83190775
],
[
0.33755864,
-0.05571869,
0.51750528
],
[
0.40056294,
-0.35743831,
0.42688616
],
[
-0.39670317,
-0.19937145,
-0.13079522
],
[
0.3824559,
0.24564016,
0.11361086
],
[
-1.26262556,
-0.78995375,
0.09803565
],
[
-0.35015499,
0.69406386,
0.14383595
],
[
-0.0769795,
-0.7866467,
0.10217556
],
[
0.66137373,
-0.09556877,
-0.38336725
],
[
-0.56799632,
-1.36690347,
-0.71083462
],
[
-0.15979983,
0.34183487,
0.11963451
],
[
-0.42331544,
-0.77590343,
0.59021444
],
[
-0.05007214,
0.04563406,
-0.68740498
],
[
0.1377898,
-0.91662422,
-0.53775686
],
[
-0.28915983,
-0.16944922,
-1.20109195
],
[
0.32138629,
0.16900601,
-0.77664637
],
[
-0.96076939,
0.09255995,
0.64458608
],
[
-0.87223343,
0.14817137,
-0.00369027
],
[
-0.78843473,
-0.31240613,
0.21140098
],
[
0.30302068,
-0.03347333,
-0.68314272
]
] |
[
[
0.04236038389207782,
-0.0016219492384693772,
-0.0014469278292442301
],
[
-0.0016219492384693772,
0.031082559003472385,
0.007563732083388544
],
[
-0.0014469278292442301,
0.007563732083388544,
0.031787658538276434
]
] | true
| null | null | null | null | null | 2.646261
| 1.026139
| null |
CO_8949989036254833512580662
|
8949989036254833512580662889785803292406340203607932650168059847589058686594396799751609101160264609984385737698080584210343212858134654680191205465817160
|
2266208850432810315284999551455333681645399718437333599273437453583681744301715363957292488878650825260324741307608911768559304266437860071337784842786891
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03543861,
1.55295189,
8.30304988
],
[
0.95186391,
10.37106265,
6.36730338
],
[
2.06019992,
5.6490896,
3.92355058
],
[
2.33420783,
7.11821935,
1.10129911
],
[
11.15333678,
5.08179609,
10.18028253
],
[
9.12013813,
8.56294797,
4.78247909
],
[
7.61764013,
0.4627673,
8.41527611
],
[
5.90731012,
2.61073068,
6.39309601
],
[
9.6841565,
2.32258076,
11.31491918
],
[
9.54568582,
0.78651999,
5.47240446
],
[
1.50497917,
9.95964734,
9.81224716
],
[
5.97605524,
6.51239075,
4.51563519
],
[
4.49327269,
10.83568132,
6.13318637
],
[
6.14702258,
2.68766241,
10.29264562
],
[
5.17520597,
6.41261796,
9.59610164
],
[
10.82917543,
6.01452858,
6.97279131
],
[
7.26331374,
4.80381716,
1.28919665
],
[
3.94146838,
1.01404377,
3.02650878
],
[
8.38169974,
7.94306835,
8.28045173
],
[
10.30743895,
5.84954267,
1.99231177
],
[
2.42865437,
2.16553302,
5.89423764
],
[
4.29398781,
9.68909346,
0.10809763
],
[
0.67245282,
2.58998718,
2.98727839
],
[
9.53671904,
10.33488094,
0.06392586
],
[
2.75394572,
7.71408883,
6.75884927
],
[
2.5233616,
1.31380217,
0.00308651
],
[
2.73771376,
4.28747208,
8.50808417
],
[
3.59238519,
4.24103043,
0.35693015
],
[
7.30009105,
7.98360616,
0.37844213
],
[
7.37040123,
10.84857706,
2.37213271
],
[
3.58148231,
8.57094425,
3.7486427
],
[
8.62299527,
3.67858948,
4.69930568
],
[
0.86674137,
5.31948418,
8.22224514
],
[
7.43756383,
7.71193395,
5.31076144
],
[
6.09333558,
0.52656276,
6.76319552
],
[
10.4143216,
10.17939724,
5.50681412
],
[
3.54323714,
8.6027335,
1.79750739
],
[
0.20205088,
4.59130798,
3.0032142
],
[
10.23309183,
2.24781332,
4.10600269
],
[
3.48657319,
6.32961257,
8.19005347
],
[
9.60686131,
7.63729033,
6.62345536
],
[
7.87148099,
9.91701412,
7.91362805
],
[
1.1533755,
6.43554331,
5.86232422
],
[
8.62954149,
8.64658283,
10.30376149
],
[
9.44797716,
1.11465166,
7.41172452
],
[
1.80706896,
8.9949808,
7.9768099
],
[
3.59571483,
6.14870479,
11.22505284
],
[
2.73493779,
0.17250227,
6.64207276
],
[
10.13137286,
4.34151506,
0.40723097
],
[
2.06161328,
3.76598156,
4.68821008
],
[
1.83641692,
4.10134069,
10.37090597
],
[
4.01359717,
2.3173268,
10.61529549
],
[
8.8142373,
0.47360028,
1.34782232
],
[
5.48638252,
3.74615009,
0.81651645
],
[
8.49283119,
9.20136002,
1.46749479
],
[
0.01058293,
9.73973395,
11.04532152
],
[
2.87705931,
5.28689189,
2.09738531
],
[
2.68156496,
8.61383465,
10.89087764
],
[
6.81205851,
4.29801524,
5.48737329
],
[
9.90061335,
7.35303076,
3.40807934
],
[
8.26323115,
10.50047354,
4.18473978
],
[
1.00003003,
0.83595467,
10.03775621
],
[
3.16899499,
10.94941098,
10.16458453
],
[
9.87073721,
6.30693829,
8.96059482
],
[
9.86623689,
4.60756158,
6.05229677
],
[
8.56136716,
6.43440367,
1.1118868
],
[
6.19556857,
9.78067442,
1.10383307
],
[
6.24038556,
5.51843858,
2.89218687
],
[
5.49823175,
8.04528956,
3.59601189
],
[
2.11397416,
9.0364686,
5.29689702
],
[
9.20507272,
0.64007591,
10.07525226
],
[
6.62142975,
6.03501796,
11.10318958
],
[
4.46836354,
8.90187138,
6.64885134
],
[
0.26840364,
10.81617987,
8.14517995
],
[
4.68128274,
4.41704192,
9.63711303
],
[
2.01809919,
1.28297129,
3.89862681
],
[
1.50039297,
2.90845508,
7.5850986
],
[
0.39110007,
6.43787459,
0.45798612
],
[
3.3990498,
0.0181547,
1.3009974
],
[
5.92902933,
0.89317095,
2.70574653
],
[
4.38153182,
1.71158985,
5.08119845
],
[
6.78588464,
6.94925654,
8.41919863
],
[
6.48106114,
0.71880598,
10.04244608
],
[
3.74516917,
6.69738,
4.87740532
],
[
0.32380718,
1.12451064,
6.18602433
],
[
1.83441714,
7.53864948,
3.12350073
],
[
8.75121599,
4.32869759,
2.77476513
],
[
10.61183012,
3.12520344,
9.53845643
],
[
2.73261761,
2.55133721,
1.7349498
],
[
7.82498077,
3.1887373,
0.02636421
],
[
11.2382691,
1.93489667,
1.33709414
],
[
4.04536274,
10.54814909,
4.18172046
],
[
7.89489192,
1.91910814,
5.23993362
],
[
5.52880262,
8.28196978,
10.51348576
],
[
6.87058901,
2.6601239,
8.25482236
],
[
4.00461272,
3.19529167,
7.19242689
]
] |
[
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_2485"
] | 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_3730815168116795672774712
|
373081516811679567277471289763882557000894742356482119615784880032490549479228682425552843418223110291280636775368187968020510246584631606941381714741573
| 2025-04-16T16:04:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.235496
|
[
[
-0.3434898,
-0.84009911,
-0.07478727
],
[
0.28938483,
-1.37639079,
-0.91681437
],
[
-0.38567715,
0.08891241,
-0.22964246
],
[
0.41785558,
0.57542695,
-0.17220586
],
[
0.7365097,
-0.38481643,
1.50085105
],
[
1.44331242,
0.50015936,
-0.13043498
],
[
-0.23909301,
1.21576784,
-0.24695899
],
[
-1.02075035,
-0.5542369,
-1.10735764
],
[
0.22547714,
0.24058585,
0.50956923
],
[
-0.14397213,
0.17997157,
0.47081928
],
[
0.62732294,
-0.07162886,
0.2042861
],
[
0.75961293,
-0.57118288,
-0.17150011
],
[
-0.84678387,
-0.13955302,
-1.29257787
],
[
0.80603536,
-0.10614226,
-0.05999617
],
[
0.72849797,
-0.77978534,
0.1674128
],
[
0.15457254,
-0.57798683,
-0.37229722
],
[
0.90090773,
1.03316598,
-0.10998256
],
[
-1.09609822,
-0.48717608,
1.45336392
],
[
-0.30343581,
1.24112616,
-0.35419669
],
[
-0.14853317,
0.19575824,
0.10334621
],
[
0.80211854,
-0.85967651,
-0.30750885
],
[
-0.1188712,
-0.8375037,
0.18365513
],
[
0.22852902,
-0.43322154,
-1.8283204
],
[
0.05944382,
0.99226356,
-0.40321159
],
[
0.15130302,
0.82273993,
-1.24264698
],
[
-0.26094814,
-0.65899066,
0.98788865
],
[
-0.44514089,
-0.55413473,
-0.78302948
],
[
0.02621223,
0.02376953,
0.57779015
],
[
0.14373545,
0.10881216,
-0.72246893
],
[
0.44512986,
0.57508981,
0.27820278
],
[
-0.40790323,
1.9089233,
1.12181093
],
[
0.34126597,
0.69259509,
0.05896527
],
[
0.12350499,
-0.22918873,
0.05171591
],
[
-1.3592604,
-0.98644394,
-0.21164041
],
[
0.72499082,
-0.49774867,
0.78384032
],
[
-0.74593812,
0.38493501,
0.06871633
],
[
-0.26908432,
0.17269004,
-0.46601546
],
[
0.72334232,
0.60577493,
0.2935893
],
[
-1.02342886,
-0.27628307,
0.03223558
],
[
0.90341352,
0.13914331,
0.81914984
],
[
-0.3890316,
0.00705277,
0.18425302
],
[
0.68971007,
-1.24286342,
0.3415823
],
[
0.11357011,
0.35805316,
-0.75586712
],
[
0.01089522,
-0.71993518,
0.05642585
],
[
-0.08664993,
-0.67404921,
-0.75222593
],
[
0.14979396,
0.13435058,
0.98814663
],
[
0.1320563,
0.51309615,
-1.17237119
],
[
0.50637025,
0.64727553,
0.28746508
],
[
-0.51344464,
-0.1422703,
0.10265639
],
[
0.41067524,
0.57535545,
-0.07635246
],
[
0.08537237,
-0.07229115,
0.48058286
],
[
-0.05245204,
-0.16594449,
0.07147732
],
[
-0.72382083,
1.22569101,
0.16445781
],
[
-1.08606199,
-0.02380611,
-0.09376966
],
[
-0.24164115,
-1.970953,
-0.46538476
],
[
1.00444635,
-0.31876229,
-0.44449871
],
[
-0.97247034,
0.44727699,
1.50639696
],
[
0.50422414,
-0.11511318,
0.11529074
],
[
-0.11436577,
0.23096945,
0.37837289
],
[
-0.67041835,
0.34127064,
0.03638749
],
[
0.81465292,
-0.52875722,
0.91700738
],
[
-0.38900249,
-0.27573048,
-0.60001286
],
[
-0.13631711,
0.54332202,
0.27812415
],
[
-0.44334575,
0.50846003,
-0.47782375
],
[
0.26322089,
0.13804155,
-0.10167716
],
[
0.57836992,
-0.50973015,
0.56889144
],
[
-0.05693196,
-1.09605794,
-0.00341511
],
[
-0.2236274,
0.1233253,
1.02134373
],
[
-0.99100798,
0.40616991,
-0.44617179
],
[
-0.48763573,
-0.24356916,
0.59903842
],
[
-0.39260197,
-0.08979427,
0.24849856
],
[
-0.70765863,
-0.51919613,
0.26839679
],
[
-0.00765112,
0.26933728,
0.39612653
],
[
-0.28294047,
0.91327374,
0.83500327
],
[
-0.20853915,
-0.54731202,
0.31126677
],
[
0.11076231,
0.50985004,
0.08755196
],
[
0.63880008,
0.25206674,
-0.04515827
],
[
-0.65164191,
-0.77577212,
0.01539097
],
[
-0.04004952,
0.19673864,
-0.17501142
],
[
-0.09954202,
0.54436457,
0.16253487
],
[
-0.96286214,
0.02487113,
-0.95880147
],
[
-0.76232057,
0.06602245,
-0.03514954
],
[
0.10705824,
0.09438016,
0.30729263
],
[
-0.07023974,
-0.22422437,
-1.53201258
],
[
-0.79886729,
-0.40318834,
-0.00228765
],
[
0.77711396,
-0.43254511,
-0.18934129
],
[
-0.41414503,
0.65658181,
-0.13205449
],
[
0.06080094,
-0.34479316,
-0.41235969
],
[
0.43102902,
0.48436766,
-0.85570633
],
[
0.39374491,
0.11797862,
-0.43771748
],
[
-0.11668588,
0.11879292,
0.34110112
],
[
1.11752486,
-0.2523355,
0.0031821
],
[
0.73456168,
0.25147341,
-0.54929384
],
[
0.18459405,
0.04885748,
0.03758048
],
[
0.6975616,
-0.14660577,
0.73824729
],
[
-0.10011906,
0.53225873,
0.38026758
]
] |
[
[
0.028816155666375333,
-0.000020044849976629993,
0.0026661404520227543
],
[
-0.000020044849976629993,
0.03372447215152873,
0.005167115549262171
],
[
0.0026661404520227543,
0.005167115549262171,
0.03852597687337319
]
] | true
| null | null | null | null | null | 2.251407
| 0.951004
| null |
CO_1231052563854085146993929
|
12310525638540851469939295732868295977459931554146538037796005788969175893693468946662852606699036243595343878028389488503695135534860910833500751205226915
|
5362730508504090698992098072814373240830825686784612450118456917856994448375799395721420743739673661750633991867396920537684613859318236298035956723967562
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25845972,
1.57737852,
8.54015858
],
[
1.02009375,
10.369634,
6.4501028
],
[
2.06492649,
5.51717114,
4.07230849
],
[
2.27362679,
6.98096093,
1.05131607
],
[
10.81708964,
5.31609132,
10.11513387
],
[
9.23830263,
8.55547092,
4.72692361
],
[
7.50633318,
0.44483727,
7.94581984
],
[
5.8349203,
2.68825732,
6.25883789
],
[
9.78542184,
2.35629751,
0.13050136
],
[
9.64868605,
0.66413387,
5.43737802
],
[
1.27483384,
9.97116824,
9.75687579
],
[
6.09631627,
6.45386818,
4.39649691
],
[
4.46564717,
10.59604953,
6.04998033
],
[
6.23661611,
2.70130047,
10.08999496
],
[
5.21007108,
6.53140831,
9.58686726
],
[
10.84432146,
6.06986845,
7.03855935
],
[
7.43349652,
4.88063923,
1.13124968
],
[
3.97075209,
1.01125093,
2.95996625
],
[
8.35622739,
7.96564316,
8.28416465
],
[
10.26538728,
5.9355922,
2.0952659
],
[
2.36118746,
2.13039566,
6.05176938
],
[
4.10882386,
9.6614523,
0.23737313
],
[
0.58846403,
2.645872,
3.36811242
],
[
9.29089645,
10.4466746,
11.0810411
],
[
2.78078124,
7.53840046,
6.85849086
],
[
2.81258589,
1.29797388,
11.10299924
],
[
2.9224652,
4.25408038,
8.64764044
],
[
3.81796777,
4.10801686,
0.57012545
],
[
7.16968724,
8.16323155,
0.4927019
],
[
7.42216504,
11.06367992,
2.25001431
],
[
3.56362139,
8.35640561,
3.76640868
],
[
8.58655672,
3.70858005,
4.81418767
],
[
0.83640457,
5.44160111,
8.62014816
],
[
7.78396984,
7.3789615,
5.05765916
],
[
5.81805252,
0.54671633,
6.74980082
],
[
10.64427285,
10.16884059,
5.32049353
],
[
3.76570433,
8.30188656,
1.79249542
],
[
0.27782427,
4.71195048,
3.07767099
],
[
10.25489646,
2.28041002,
4.41091309
],
[
3.47601427,
6.20153404,
8.18128825
],
[
9.86693762,
7.8044267,
6.65260222
],
[
7.85357622,
9.89768568,
7.5275438
],
[
1.25592992,
6.20642251,
6.03483872
],
[
8.20545078,
8.91250213,
10.14910122
],
[
9.40136252,
1.22571514,
7.45280049
],
[
1.56750345,
8.77019401,
7.85362766
],
[
3.60599379,
6.0107981,
11.21310447
],
[
2.77454364,
0.05759287,
6.68198949
],
[
9.7687487,
4.65941161,
0.46654718
],
[
1.7560111,
3.64282265,
4.86941946
],
[
2.47400022,
3.43467557,
10.43819092
],
[
4.55410966,
1.8991244,
10.56153416
],
[
8.92736944,
0.60089232,
1.14308544
],
[
5.77188381,
3.85367444,
0.71996069
],
[
8.50952438,
9.55435813,
1.40525703
],
[
11.03458099,
9.75181862,
10.99368788
],
[
3.06518345,
5.13774118,
2.14929754
],
[
2.19574225,
8.58410568,
11.06271363
],
[
6.643526,
4.32356565,
5.16711259
],
[
10.25148332,
7.36350062,
3.56689189
],
[
8.32064569,
10.72360747,
4.04923473
],
[
1.17394351,
0.8352067,
10.07348791
],
[
3.23778791,
10.70062151,
10.04924664
],
[
9.71076383,
6.39039256,
8.90167198
],
[
9.68743708,
4.73017112,
6.13460902
],
[
8.49104996,
6.84636587,
1.31596464
],
[
6.06121902,
10.00249502,
1.05368417
],
[
6.3250965,
5.86719977,
2.53875177
],
[
5.5547005,
8.24154548,
4.00235599
],
[
2.21691706,
8.95769423,
5.28528604
],
[
9.9017113,
0.86005523,
10.06784387
],
[
6.84219387,
6.23639892,
10.90661428
],
[
4.42662548,
8.75815263,
6.74887564
],
[
0.12794485,
10.7016508,
8.19170792
],
[
4.91386506,
4.45479822,
9.52495421
],
[
1.90843978,
1.24442442,
3.97204978
],
[
1.47015156,
2.80687988,
7.87074842
],
[
0.37420669,
6.42855241,
0.49067697
],
[
3.36373344,
11.23953914,
1.30491969
],
[
5.89556716,
0.93936515,
2.58721744
],
[
4.40627477,
1.77337918,
5.05149917
],
[
6.76666463,
6.93916724,
8.27386484
],
[
6.99079192,
0.73134281,
9.76868265
],
[
3.78348096,
6.50346828,
5.05797944
],
[
0.45204218,
1.10978755,
6.30953752
],
[
1.7447391,
7.27084042,
3.09754948
],
[
8.78918868,
4.3829547,
2.92372573
],
[
10.65481568,
3.31558975,
9.76176698
],
[
3.07818365,
2.40251811,
1.67822025
],
[
7.86216221,
3.02660213,
0.00339581
],
[
11.27812487,
2.26198613,
1.49432192
],
[
3.87139771,
10.49123702,
4.06646369
],
[
7.77366969,
1.93300497,
5.54094937
],
[
5.27911019,
8.27625005,
10.57622508
],
[
6.56078583,
2.72898683,
8.06691405
],
[
3.88737,
3.23294181,
7.08512064
]
] |
[
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_3554"
] | 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_3729207268454975907274349
|
3729207268454975907274349887415397418379558376695194554926789910802853217009552880760988783795640201210243515315392032066657607780654057757868381505289121
| 2025-04-16T15:44:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.932664
|
[
[
1.3984924,
0.1643047,
-0.01016621
],
[
0.24790072,
-0.51896722,
-1.18021152
],
[
0.31301225,
0.32370648,
-0.76007704
],
[
-0.05586742,
-0.68266048,
0.15338631
],
[
-0.11810758,
-0.16293923,
1.0046035
],
[
-0.23965415,
-0.92962224,
-0.01075846
],
[
0.19643981,
0.57024295,
1.6278018
],
[
0.96328492,
1.0081552,
0.99741167
],
[
-0.05547837,
0.12626382,
-0.21739285
],
[
-0.09944775,
-1.19424546,
0.76000542
],
[
0.30507123,
0.4959306,
-0.82194318
],
[
0.23532473,
-0.43840665,
1.41533371
],
[
-1.28067406,
-0.87918915,
0.53146999
],
[
2.4136296,
1.29493325,
-0.88922773
],
[
0.245834,
0.51862835,
-0.27707386
],
[
-0.06315067,
1.6415093,
1.75592888
],
[
0.57229827,
0.28985855,
-0.04833671
],
[
0.37362479,
0.19275233,
-0.63938688
],
[
-0.69594288,
0.63490928,
-0.78744458
],
[
-0.49049326,
0.74634018,
-0.72494308
],
[
-0.33539261,
-0.51770125,
0.67064612
],
[
0.33064822,
-0.73812663,
0.84485945
],
[
0.41357774,
-0.64773076,
-1.52040792
],
[
-0.53922169,
-0.05802032,
0.27102556
],
[
-0.21580393,
0.43477065,
0.58814263
],
[
-0.38426393,
-0.08823117,
-0.18524442
],
[
-0.23175176,
-0.89230074,
0.78958168
],
[
-1.08193713,
-1.11338521,
0.3156539
],
[
-0.51877257,
-2.43086688,
-0.05657854
],
[
0.97789578,
-0.26808004,
0.45344846
],
[
-0.4732752,
-0.22208139,
-1.52544222
],
[
-1.56861777,
-0.22958255,
1.42426643
],
[
0.67985646,
-0.61512978,
-0.22289869
],
[
0.52113143,
0.68414267,
0.1804858
],
[
-0.67158075,
0.23903993,
-0.66975673
],
[
0.70571063,
-0.35330221,
0.37386847
],
[
-0.37132852,
-0.08107694,
1.20487952
],
[
-0.88106717,
0.25696779,
0.06007668
],
[
-0.43280889,
0.47625779,
-0.4295134
],
[
0.5692182,
0.62958146,
-0.03873412
],
[
-0.55394925,
-0.07347193,
0.78528285
],
[
0.57557243,
-1.61335121,
-0.25814315
],
[
0.37111322,
-0.19508836,
-0.97378455
],
[
0.37201793,
0.18641522,
-0.83807598
],
[
-0.21959496,
0.76057189,
-0.66455837
],
[
0.56844613,
-0.38278568,
-0.99830545
],
[
0.40426611,
0.37054989,
-0.07170389
],
[
0.66741893,
-0.83329976,
-0.20612452
],
[
-0.57286956,
-0.24520947,
0.59353701
],
[
0.12288038,
0.8537765,
0.11592009
],
[
0.01901232,
-0.25082149,
0.79985536
],
[
-0.25397803,
-0.95544601,
-0.1307393
],
[
-0.13638291,
-0.14433621,
0.38582924
],
[
-0.1735554,
-0.56074533,
-0.52217081
],
[
0.74642583,
0.70731964,
-0.04084145
],
[
-0.73823215,
0.04934677,
0.38670938
],
[
0.06272089,
0.23183686,
0.47004714
],
[
0.30047712,
0.78202673,
0.1225347
],
[
0.33234331,
-0.18844754,
-0.25101813
],
[
0.25050769,
-0.29340182,
-0.36511126
],
[
-0.11679102,
-0.01651012,
-0.17609881
],
[
-1.28077525,
0.22122726,
-0.34793087
],
[
0.36202557,
0.27265742,
-0.2645274
],
[
-0.34672195,
-0.29925528,
-0.59653063
],
[
-0.44813928,
-1.20988093,
-0.73740461
],
[
0.71818292,
-0.45271912,
0.85944605
],
[
0.66371365,
0.41105937,
0.01285454
],
[
-0.06918415,
0.27680803,
-1.02992493
],
[
0.55776054,
0.18956084,
0.4548731
],
[
-0.93319276,
0.19490064,
0.03160344
],
[
-0.42304894,
-0.18569513,
0.83736271
],
[
-0.85683086,
0.56190114,
-0.47103823
],
[
0.3865468,
0.81637211,
-0.28161888
],
[
-0.11048105,
-0.95710315,
-0.02809071
],
[
0.13884415,
-0.7922053,
0.126634
],
[
-0.38586137,
0.36509958,
0.43011208
],
[
-0.43295377,
0.36180269,
-0.33765847
],
[
-0.95449934,
-0.23837238,
-0.21539237
],
[
-0.28454025,
-0.25912524,
0.03411743
],
[
-0.72720362,
0.43789138,
0.34655268
],
[
-0.72497798,
-0.07253224,
-0.30229223
],
[
0.2659641,
0.22160002,
-0.06650159
],
[
0.82219607,
0.47266207,
-0.38340303
],
[
0.30564705,
-0.0364712,
-0.19503371
],
[
0.22677027,
0.8454689,
-0.44653441
],
[
0.25016232,
-0.06669255,
0.28517701
],
[
0.50812896,
0.5977864,
-0.59133177
],
[
-0.50213902,
0.62264291,
0.29600709
],
[
-0.35123933,
0.11087426,
0.28353258
],
[
-0.65792396,
0.13018097,
-0.25077626
],
[
-0.012587,
-0.10197582,
0.75171641
],
[
0.34533725,
0.72865294,
0.1037283
],
[
1.33219932,
0.17294603,
-0.92008817
],
[
0.03512892,
1.18250609,
0.03751259
],
[
-0.6665027,
0.11559208,
0.48493693
],
[
0.43836716,
-0.53092462,
-0.62785139
]
] |
[
[
0.012266141045165851,
-0.008769312401390898,
0.004715807216202765
],
[
-0.008769312401390898,
0.012309014377049635,
0.0022340381662870413
],
[
0.004715807216202765,
0.0022340381662870413,
0.02215752825195638
]
] | true
| null | null | null | null | null | 2.879789
| 1.006973
| null |
CO_7443837175702386008555967
|
7443837175702386008555967694641434406907132958046924015240696674204956507300213989855578913510461276843135764770173455766789640214916959672716494072986171
|
6704904018152972782149607125569526990889620203684799883961105888745417348944197766922910423325474362342248460307813740834006483152309093095508004377302128
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08997952,
1.61616977,
8.9099515
],
[
1.01297313,
10.43282763,
6.49248246
],
[
1.96262223,
5.61728302,
4.16954221
],
[
2.32597566,
7.03382915,
1.05877114
],
[
11.05098391,
5.41079798,
10.22196293
],
[
9.1240492,
8.66190106,
4.85548536
],
[
7.50634508,
0.10252779,
7.79102452
],
[
5.80595267,
2.50776488,
6.14419076
],
[
9.75180445,
2.57581345,
0.2009288
],
[
9.66537856,
0.66875905,
5.34196835
],
[
1.35378654,
9.913775,
9.82487496
],
[
5.90905431,
6.49088454,
4.56505356
],
[
4.52931506,
10.23234329,
5.92431963
],
[
6.21710515,
2.74456497,
10.00957961
],
[
5.3097368,
6.33150767,
9.56909188
],
[
10.88448755,
5.9493695,
6.97467054
],
[
7.35257667,
5.00331277,
1.24520967
],
[
3.90709939,
0.96465464,
2.95768935
],
[
8.40776756,
7.77866296,
8.28116742
],
[
10.20393704,
6.04624872,
2.19117519
],
[
2.52856957,
2.07544258,
5.86661302
],
[
4.15756064,
9.55581897,
0.13146924
],
[
0.46500727,
2.81058872,
3.47706815
],
[
9.09512769,
10.66163686,
10.78117518
],
[
2.76455267,
7.55480349,
7.02029725
],
[
3.09325921,
1.26388054,
11.12247248
],
[
2.82442607,
4.18292445,
8.4840049
],
[
3.82874591,
4.26953241,
0.66577484
],
[
7.21250592,
8.25429225,
0.36532115
],
[
7.38131351,
11.05827346,
2.16562162
],
[
3.36944591,
8.50771188,
3.79031166
],
[
8.53533785,
3.84384175,
4.77630097
],
[
0.90763595,
5.36345315,
8.54867738
],
[
7.59012144,
7.31758297,
5.01992949
],
[
5.87888009,
0.16485562,
6.60885701
],
[
10.51321487,
10.10155246,
5.44085041
],
[
3.77025303,
8.3169117,
1.73021529
],
[
0.2858064,
4.851606,
3.17290709
],
[
10.08849594,
2.44268454,
4.4473163
],
[
3.5660407,
6.05322013,
8.14988001
],
[
9.89858423,
7.64704349,
6.5526928
],
[
7.89981858,
9.56331007,
7.36480533
],
[
1.21411266,
6.3899379,
6.01233597
],
[
8.30364411,
8.62416471,
10.0940694
],
[
9.39460625,
0.63948156,
7.30882387
],
[
1.44623658,
8.74464655,
8.11696891
],
[
3.39691203,
5.9728739,
11.00690607
],
[
2.85110682,
0.13565246,
6.4935036
],
[
9.81309359,
4.78045416,
0.41648722
],
[
1.73257637,
3.7062363,
4.93071539
],
[
2.79533404,
3.31408213,
10.27704086
],
[
4.98186854,
1.55856863,
10.67576425
],
[
8.69433383,
0.80266743,
0.97330656
],
[
5.65552943,
4.03297456,
1.15056453
],
[
8.46370246,
9.59065496,
1.12468035
],
[
10.88272173,
9.84020826,
10.5035289
],
[
2.86699266,
5.18960583,
2.18051204
],
[
2.22945083,
8.49000152,
10.9933344
],
[
6.4905169,
4.38431685,
5.3774465
],
[
10.02817854,
7.54049472,
3.55067919
],
[
8.41071687,
10.64134348,
4.01953159
],
[
1.28151794,
0.86402092,
10.38135328
],
[
3.28393861,
10.69514412,
10.06812235
],
[
9.92380471,
6.43624563,
8.94613843
],
[
9.63848356,
4.81442094,
6.0959399
],
[
8.39657125,
6.89071335,
1.35196667
],
[
5.97203812,
9.75207308,
1.1821367
],
[
6.25893407,
5.89676095,
2.84599096
],
[
5.18570473,
8.51305081,
4.55582926
],
[
2.40936762,
9.01145816,
5.53577857
],
[
9.80846309,
1.15861723,
9.98485434
],
[
6.82371991,
6.04519563,
10.96924811
],
[
4.33350699,
8.70973012,
7.24210437
],
[
0.61148137,
11.15558332,
8.23902579
],
[
5.0630467,
4.32161764,
9.57402861
],
[
2.04649376,
1.50733311,
3.71277142
],
[
1.59239459,
2.60744987,
7.76392299
],
[
0.41923395,
6.43821153,
0.62115715
],
[
3.50238301,
11.19334074,
1.26433486
],
[
5.93624976,
0.88840313,
2.62735487
],
[
4.43921612,
1.83645657,
4.88001508
],
[
6.76101775,
6.73323543,
8.25523328
],
[
7.35673167,
11.09314978,
9.73056166
],
[
3.64722452,
6.53509834,
4.93955221
],
[
0.40355805,
0.90973418,
5.79646769
],
[
1.70139654,
7.36833947,
3.08775667
],
[
8.70796045,
4.53369189,
2.94319556
],
[
11.04189467,
3.3675805,
9.96536479
],
[
3.38024886,
2.40438035,
1.46870263
],
[
7.83119469,
3.20868943,
11.24030389
],
[
11.14967722,
2.47889707,
1.61546326
],
[
3.73275765,
10.48636225,
3.9448737
],
[
7.67455855,
2.02044101,
5.49577052
],
[
5.29407154,
8.0586411,
10.59191254
],
[
6.71177714,
2.20927143,
8.09143924
],
[
3.93762981,
3.26927104,
7.03698386
]
] |
[
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_5761"
] | 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_3727250498940708464673834
|
3727250498940708464673834360254176656328134136859347774170468096395591923910287957264347859972862206364267760687723160158522351605665115060460998203851589
| 2025-04-16T19:05:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.365981
|
[
[
1.11375163,
-0.00581924,
1.31558294
],
[
0.19527572,
0.10788585,
-0.46177785
],
[
0.57688242,
-0.56438924,
-0.47789357
],
[
0.77327509,
0.17189652,
-0.34961095
],
[
-0.16518402,
-0.76248953,
0.44054804
],
[
-0.88083381,
0.356986,
-0.40769145
],
[
-0.06881097,
-0.77778327,
0.1866249
],
[
-1.09109061,
1.19587015,
1.01598018
],
[
0.63249075,
0.1951357,
-0.2445181
],
[
-1.39768894,
0.12261128,
-0.12560172
],
[
-0.77210702,
0.24193297,
0.94234411
],
[
-1.26639724,
0.01590624,
-0.21702658
],
[
-0.85732806,
-0.89551019,
0.49185701
],
[
0.93022148,
0.50592157,
0.14740921
],
[
-0.25871675,
-1.37571735,
0.04721119
],
[
-0.12984237,
0.15589946,
-0.09637639
],
[
-0.00244769,
0.40894731,
0.59375149
],
[
0.90197147,
0.19210122,
0.85011869
],
[
0.53715429,
0.0409745,
-1.56340569
],
[
0.37293836,
0.93965563,
0.24500685
],
[
-0.04302279,
0.24589175,
-0.48750457
],
[
-1.25017346,
0.5519483,
-0.736555
],
[
-0.05517839,
0.17226531,
0.62992232
],
[
0.98222077,
-1.19883573,
0.87072777
],
[
0.58057087,
-0.72090704,
0.15280122
],
[
-0.73479439,
-1.19407264,
0.22484426
],
[
1.19950792,
0.52733368,
0.17556853
],
[
0.97710405,
1.78016775,
-0.48457145
],
[
-0.16292789,
0.02077474,
-0.19513808
],
[
-0.52224098,
0.53476462,
1.21533072
],
[
1.07933038,
-0.69238578,
-0.16713803
],
[
0.60665675,
1.28959019,
0.11850092
],
[
0.26867523,
-0.0702888,
-0.0991407
],
[
0.72329672,
0.55185223,
-0.63519001
],
[
-0.1344499,
-0.00254125,
-1.01814579
],
[
-0.83922374,
0.5224489,
0.02154531
],
[
0.22253863,
1.11363939,
-0.36597175
],
[
-0.70087478,
0.734825,
0.33119828
],
[
0.91088695,
-0.0258895,
-0.81878122
],
[
-0.66477072,
0.0466144,
-0.73075965
],
[
1.11180022,
-0.09131567,
0.27044776
],
[
0.71026281,
1.56008911,
0.18384853
],
[
0.28730601,
-0.20268104,
0.42926055
],
[
0.09344893,
0.25274153,
1.40401755
],
[
-1.10593234,
-0.10845475,
0.10611072
],
[
-0.22656516,
0.68041741,
0.05705658
],
[
-1.09167186,
0.03369504,
0.27169825
],
[
0.15583561,
-0.31262799,
-0.31702072
],
[
0.56551033,
0.44239985,
-0.41258344
],
[
-0.17207732,
0.60497991,
0.12027206
],
[
-0.40034082,
-0.13800034,
0.19896931
],
[
0.51908987,
0.60145079,
-0.86118406
],
[
0.65356701,
0.95376143,
-0.52185877
],
[
-0.13463093,
-0.23738859,
-0.63438929
],
[
-0.07211586,
-0.43629967,
-0.53383982
],
[
0.20976328,
-0.36467674,
-0.80261601
],
[
0.1264781,
0.22058273,
-0.73758024
],
[
-0.16957146,
0.24227871,
1.22693336
],
[
0.12095595,
-0.43360062,
-0.75021173
],
[
-0.06156403,
-0.67739741,
-0.52620828
],
[
-0.31735024,
0.013067,
0.40559405
],
[
0.40128484,
0.49317471,
-0.24925389
],
[
-0.56206623,
0.06265867,
-0.31294408
],
[
0.16411661,
-0.02225708,
0.41606357
],
[
-0.21586645,
-0.3604223,
-0.15403328
],
[
-0.13048294,
-0.01981495,
-0.48566015
],
[
0.55830637,
-0.84257044,
0.96386993
],
[
-0.1696678,
-0.6912225,
0.27455285
],
[
0.30375814,
0.27741501,
0.37966443
],
[
0.0478841,
-0.22976728,
0.07157226
],
[
-0.28567072,
0.68002526,
-0.56733068
],
[
0.04428073,
-0.02753171,
0.18833275
],
[
-0.1927235,
0.65329987,
-0.03775908
],
[
0.50337219,
-0.59849389,
-0.15623241
],
[
-0.12867109,
-0.39492572,
-0.3078904
],
[
0.51351638,
-0.22377324,
0.71617576
],
[
-0.71454115,
0.21800734,
-0.16224798
],
[
-0.70439714,
-0.03797013,
0.11449034
],
[
0.05759621,
-1.14014802,
-0.79565168
],
[
0.22666319,
-0.09006012,
-0.23945948
],
[
0.12681788,
0.39322292,
0.74183498
],
[
-0.1259833,
0.20912411,
0.17520527
],
[
-0.45195891,
-0.19162982,
-0.35477096
],
[
-0.6766999,
-0.28259838,
0.50964517
],
[
0.32928308,
0.095247,
-0.17957478
],
[
-0.60388635,
-1.1188116,
0.60418451
],
[
-0.59016928,
-0.52915582,
0.16368126
],
[
-0.47894885,
0.26525228,
-0.02492327
],
[
-0.4511594,
-0.31742592,
0.19076998
],
[
-0.48412097,
-0.50124714,
-0.5037036
],
[
-0.03259294,
-0.18512697,
0.83586639
],
[
-0.20931492,
-0.41813431,
-0.53501399
],
[
-0.19774254,
-1.32680741,
0.57769326
],
[
0.35731399,
0.03744829,
-0.06630359
],
[
0.3158136,
-0.13602678,
0.39875697
],
[
1.07634645,
-0.72318704,
-1.04011732
]
] |
[
[
0.04549146554367198,
-0.003171754626816734,
0.006939978492788154
],
[
-0.003171754626816734,
0.042868253199017096,
0.005333021253133492
],
[
0.006939978492788154,
0.005333021253133492,
0.031106929781009075
]
] | true
| null | null | null | null | null | 2.087711
| 0.933706
| null |
CO_1232317583127452595730402
|
12323175831274525957304020471404629002046026248219966474904429100442681986880483630328644648716374550943965401061579193010057569313665640053550098089233470
|
8228031154494152403086833353570297664131797053714958322399248864081555062402292105313590663973367613155760546340829221128435115201942238616034525306838276
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22928896,
1.39862698,
8.28664265
],
[
1.17862612,
10.26050742,
6.45746078
],
[
1.96376074,
5.68614097,
4.05829406
],
[
2.21204728,
7.15292868,
0.81756047
],
[
11.15682209,
5.1422108,
10.14845283
],
[
9.34707301,
8.48470994,
4.84416464
],
[
7.82548165,
0.33834889,
8.15173715
],
[
5.73320801,
2.55175685,
6.6005171
],
[
9.62702576,
2.37949941,
0.00129633
],
[
10.00788188,
0.61804798,
5.09971842
],
[
1.42539077,
9.78378279,
9.66638213
],
[
5.91577942,
6.65053831,
4.44942257
],
[
4.69173811,
10.77324031,
5.95420178
],
[
5.7463811,
2.43201029,
10.49149952
],
[
5.08358491,
6.57663225,
9.79686208
],
[
10.76416942,
6.03648593,
6.91836414
],
[
7.28317841,
4.74914324,
1.25892443
],
[
4.02405117,
1.19390187,
3.02380351
],
[
8.25122523,
7.7426598,
8.5136012
],
[
10.22096921,
5.72123596,
2.11448614
],
[
2.45889022,
2.10819711,
6.01190477
],
[
4.70669923,
10.13242027,
0.21297608
],
[
0.93247271,
2.63474581,
2.89443329
],
[
9.3799133,
10.35388796,
11.10496356
],
[
3.05198271,
7.6490921,
6.62360389
],
[
2.20460196,
1.21635999,
0.10999691
],
[
2.66069366,
4.31298147,
8.63129202
],
[
3.529877,
4.16899341,
0.64612068
],
[
7.30959043,
8.05446265,
0.64017686
],
[
7.62452408,
11.0442502,
2.3350742
],
[
3.36000907,
8.83903848,
3.34355596
],
[
8.21639581,
4.01266928,
4.69999202
],
[
0.7891523,
5.20414923,
8.27523866
],
[
7.41583261,
7.70333436,
5.04066766
],
[
6.22465674,
0.43492448,
6.8511006
],
[
10.89215437,
9.89968002,
5.32651926
],
[
3.37578864,
8.80290718,
1.31716875
],
[
0.43463569,
4.61570945,
2.9765313
],
[
10.68173311,
1.81968045,
3.79109555
],
[
3.62305825,
6.31640866,
8.27202039
],
[
9.4320605,
7.65154053,
6.71072032
],
[
7.71068078,
9.65984407,
8.0216986
],
[
1.0731309,
6.56140613,
5.78613695
],
[
8.42375854,
8.58965829,
10.32316664
],
[
9.45623142,
0.95030531,
7.13783058
],
[
1.87644638,
8.81492002,
7.78465528
],
[
3.87695508,
6.24743605,
0.13088011
],
[
2.97591383,
0.12505797,
6.7436994
],
[
9.81092137,
4.39931253,
0.37184743
],
[
2.08052343,
3.70800972,
4.80773832
],
[
1.88035643,
4.37499886,
10.49904274
],
[
3.68928775,
2.25279979,
10.82085569
],
[
8.86973239,
0.61313764,
1.08666812
],
[
5.46103831,
3.76558831,
1.13180472
],
[
8.6895642,
9.42445305,
1.47084074
],
[
11.24024203,
9.98832379,
11.16977041
],
[
2.85355683,
5.24363476,
2.27766397
],
[
1.83301454,
7.96082968,
10.29870172
],
[
6.55797939,
4.22153987,
5.93287129
],
[
10.19038056,
7.21295638,
3.69999315
],
[
8.73325809,
10.5536753,
4.03274649
],
[
0.925267,
0.76933578,
9.94948054
],
[
3.06316384,
10.70619678,
10.40968419
],
[
9.86976661,
6.27461044,
8.89164918
],
[
9.67873508,
4.80764225,
5.87790824
],
[
8.44039746,
6.6463909,
1.57238909
],
[
6.29063076,
9.82563008,
1.35902011
],
[
6.68238477,
5.32436144,
3.24075229
],
[
5.08922476,
7.85729129,
3.1615125
],
[
2.34745638,
9.10738955,
5.19692846
],
[
9.09741932,
0.58853778,
9.82633568
],
[
6.63328352,
6.15606991,
11.25347551
],
[
4.68702173,
8.80956273,
6.49321027
],
[
0.09718398,
10.64042183,
8.18312307
],
[
4.61324528,
4.4055345,
9.89544073
],
[
2.09940039,
1.28097933,
3.91936465
],
[
1.60776868,
2.5946869,
7.88119359
],
[
0.31043253,
6.23630556,
0.53330146
],
[
3.40809577,
0.17148805,
1.48653149
],
[
6.05097699,
0.92789296,
2.77280501
],
[
4.4882801,
1.69257954,
5.15570419
],
[
6.657668,
6.70959337,
8.49541025
],
[
5.85763038,
0.51241793,
10.88671437
],
[
3.78123397,
6.50360332,
4.96643463
],
[
0.50653891,
0.98827868,
6.21771422
],
[
1.86159277,
7.58816472,
2.86386616
],
[
8.94767426,
4.31536237,
2.76341077
],
[
10.58549537,
2.98541525,
9.61768659
],
[
2.82768411,
2.61735076,
1.84144724
],
[
7.67297864,
3.06073229,
0.0467958
],
[
0.32235802,
2.11522279,
0.92765731
],
[
4.2602483,
10.64655564,
4.02928214
],
[
8.39636222,
2.16922339,
4.90279144
],
[
5.40779225,
8.46775901,
10.62293908
],
[
6.49667009,
2.21175725,
8.54712421
],
[
3.90209626,
3.2560405,
7.29558948
]
] |
[
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_399"
] | 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_3728946191391118657415724
|
3728946191391118657415724425960292507665428290494774528905861463635769258346501489192072629820841980383651357181368796588842817315623426038532782024856227
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.468561
|
[
[
-0.02733787,
0.14429554,
-0.37485391
],
[
0.37560095,
-0.35225784,
-0.03434237
],
[
-0.31913578,
-0.86698926,
-0.57652548
],
[
-0.14174275,
0.30017723,
0.45485624
],
[
0.53038611,
-0.61879408,
2.5147325
],
[
-0.40460065,
0.66171789,
0.77414943
],
[
-1.11723917,
-1.05580921,
1.10033932
],
[
-1.3085728,
-0.01115878,
-0.77060842
],
[
-0.09299314,
-0.34661828,
-0.01770688
],
[
0.83551241,
1.4197587,
-0.13554609
],
[
-0.45487867,
0.01746518,
0.76797435
],
[
-0.45172344,
0.01223493,
0.88008243
],
[
0.7660934,
0.52331418,
-0.30789501
],
[
0.04851356,
-0.15638068,
0.09534213
],
[
-0.13173694,
0.20220198,
0.65717659
],
[
1.16934423,
-1.5604452,
0.15108338
],
[
1.20435192,
0.49285118,
-0.82701944
],
[
0.22189327,
-0.79804178,
0.36015469
],
[
0.8386911,
1.6818786,
1.84629183
],
[
-0.24412585,
-0.72300544,
-2.35725444
],
[
0.45799912,
0.30186868,
0.24454026
],
[
1.25371392,
-1.21856648,
-0.35961634
],
[
0.32778422,
-1.10867217,
0.69265247
],
[
-0.23215767,
-0.65641058,
0.80909747
],
[
-0.80780351,
-1.13060979,
0.37892915
],
[
-0.28026572,
0.63623744,
0.76542818
],
[
-1.0249577,
0.03475655,
-0.34919098
],
[
-2.14864887,
-0.25938927,
0.53529633
],
[
-0.09167154,
1.61663578,
-1.28103629
],
[
-0.74752341,
0.01203243,
0.23705875
],
[
1.0650894,
-0.14202866,
-0.5104722
],
[
-0.50175884,
-1.09239956,
-0.7331672
],
[
0.86161952,
-0.29111398,
-0.62872532
],
[
0.66531475,
-0.07361538,
0.01510658
],
[
0.02877438,
0.12712207,
0.27844802
],
[
-0.06719492,
1.22682588,
0.07220011
],
[
-0.63101321,
-0.11309915,
0.61373533
],
[
1.04333542,
-0.0015494,
0.88301081
],
[
0.8416666,
0.30578034,
-0.06105363
],
[
0.05869027,
-0.71704871,
0.42288094
],
[
-0.61830057,
0.25411923,
-1.03718979
],
[
-0.0061953,
0.38809154,
-0.25862253
],
[
0.11861355,
0.06256138,
-0.73055929
],
[
-0.2806254,
-0.33527632,
-0.13376169
],
[
1.00899097,
-0.33810398,
-0.87669189
],
[
-0.89487742,
-0.20820481,
1.06217049
],
[
-0.27990393,
0.70718955,
-0.47717531
],
[
-0.11951086,
-0.01377985,
-0.33285006
],
[
-0.82053644,
-0.7085942,
0.72001135
],
[
-0.02553944,
1.04935905,
-0.27870254
],
[
0.57493673,
0.24006445,
0.52776427
],
[
0.24851138,
0.22947992,
0.02724643
],
[
0.35317341,
-0.27866054,
-0.06773657
],
[
1.65386287,
-0.61474342,
0.38280572
],
[
-0.66596749,
0.08047436,
-0.46764057
],
[
0.50719082,
1.0841465,
-1.21255241
],
[
0.7441485,
-0.19422618,
0.08919626
],
[
0.05853049,
-0.00204146,
0.53813215
],
[
1.12289932,
-0.07958032,
0.33973513
],
[
0.21889548,
0.38590584,
0.44634236
],
[
0.47703201,
-0.34969324,
0.29736365
],
[
-0.03797885,
-0.641977,
0.71894846
],
[
-0.43454613,
0.1174998,
-0.56368842
],
[
-1.36099796,
0.60185598,
-1.32932454
],
[
-0.12619326,
0.48662358,
0.3314444
],
[
-0.20966688,
-0.73347562,
-0.16904586
],
[
0.63039614,
0.04955235,
-0.38648747
],
[
-0.514415,
0.13379536,
-0.02826446
],
[
-1.5884029,
0.47944183,
-0.71238444
],
[
0.44278456,
-0.09821968,
-1.54446482
],
[
0.45003636,
-0.02479793,
-0.07852406
],
[
0.54625282,
-0.03401719,
0.72334874
],
[
0.71865985,
0.05683937,
0.24457629
],
[
-0.8974337,
-0.07849391,
0.14026865
],
[
0.60642209,
-0.06643336,
0.28403342
],
[
-0.56630728,
0.44252284,
-0.7879934
],
[
-1.18564405,
-0.08127003,
0.35282903
],
[
-0.6261597,
0.38222828,
-0.83252913
],
[
-0.4488152,
0.83309549,
-0.20405252
],
[
0.18866321,
-0.44911729,
-0.34189468
],
[
-0.18264903,
0.15213345,
0.52125488
],
[
-0.64318021,
-0.15862961,
0.01235204
],
[
0.42146653,
-0.0451733,
-0.52948667
],
[
-0.94892967,
0.38721395,
-0.1862511
],
[
-0.9761641,
-0.53513144,
0.39491907
],
[
0.02626076,
-0.2443492,
0.71899177
],
[
-0.54897595,
0.11861612,
-0.31222498
],
[
0.02056414,
0.39679497,
-0.16375912
],
[
0.53666606,
-0.32124324,
-0.63058426
],
[
1.01401955,
-0.3459402,
0.10474613
],
[
-0.40195182,
-0.09937545,
-0.91678126
],
[
0.25257775,
0.46396677,
0.82425586
],
[
-0.02074244,
0.25276447,
0.27791837
],
[
-0.03292183,
0.255922,
-0.40820929
],
[
0.00272077,
0.32134226,
0.0912126
],
[
1.12136594,
0.1898723,
-0.36150929
]
] |
[
[
0.01476910814500883,
-0.0038377201490618585,
0.006623544977644952
],
[
-0.0038377201490618585,
0.02003940855407594,
0.010648794657533427
],
[
0.006623544977644952,
0.010648794657533427,
0.023275959638818868
]
] | true
| null | null | null | null | null | 2.643501
| 1.022079
| null |
CO_1114500218801631887938457
|
11145002188016318879384571089753302281300713477243833533564975729395372199601922935684710626468973922892247810001853779588852262480856620193001915255202031
|
7010189399472554884931528632522114443137284395263902946584711276649042630812461010109620066424527948196872644316573120727378474961844464896346981194736605
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.29650387,
1.73056617,
9.04109854
],
[
1.03807817,
10.50515605,
6.33587838
],
[
1.92728083,
5.70530604,
4.24380085
],
[
2.25875551,
6.94554034,
0.99746694
],
[
10.87375484,
5.42477128,
10.26531308
],
[
9.1180314,
8.55594971,
4.91115107
],
[
7.50685989,
0.16214378,
7.78636819
],
[
5.90316328,
2.49220001,
6.14810931
],
[
9.63486366,
2.61524369,
0.30743915
],
[
9.57140061,
0.52374068,
5.2863568
],
[
1.43862244,
9.94111525,
9.6748487
],
[
5.97356523,
6.3791226,
4.60257862
],
[
4.48748624,
10.27358467,
5.86816777
],
[
6.21039035,
2.91859673,
9.89741185
],
[
5.21168248,
6.45010677,
9.49821568
],
[
10.90108591,
6.08641651,
7.18705351
],
[
7.16808127,
4.99834454,
1.26423255
],
[
3.96753711,
1.05786908,
2.92829992
],
[
8.19301717,
7.71511177,
8.04075955
],
[
10.10517667,
6.06437317,
2.35933825
],
[
2.51598425,
2.057882,
5.81528426
],
[
4.17117548,
9.469372,
0.29292883
],
[
0.40278786,
2.84830321,
3.50586696
],
[
9.2267364,
10.560252,
10.71776969
],
[
2.92075897,
7.74475056,
6.95186177
],
[
3.25499501,
1.08916493,
11.01575048
],
[
3.00386338,
4.15850723,
8.50928544
],
[
3.55187128,
4.13689838,
0.66032828
],
[
7.28663381,
8.09425384,
0.39388669
],
[
7.46945107,
11.04742451,
2.18156762
],
[
3.45048404,
8.46422997,
3.72219466
],
[
8.58777453,
3.91404678,
4.96674427
],
[
0.86153737,
5.44252254,
8.75938925
],
[
7.63876261,
7.23504062,
5.26212538
],
[
5.90285161,
0.24155917,
6.43777818
],
[
10.55860853,
9.91576889,
5.51120375
],
[
3.88390259,
8.09287764,
1.75916343
],
[
0.04622683,
4.87100016,
3.33524347
],
[
9.90392045,
2.34514821,
4.32740059
],
[
3.59163178,
6.24935664,
8.12853956
],
[
9.87327718,
7.70000359,
6.79240967
],
[
7.85525787,
9.50728306,
7.26511423
],
[
1.27086068,
6.42873878,
6.11558421
],
[
8.31340226,
8.57644736,
9.97192664
],
[
9.22267147,
0.84738347,
7.21340174
],
[
1.65339323,
8.93453425,
7.87712503
],
[
3.42872722,
5.88936468,
11.0175708
],
[
2.92487432,
0.11278262,
6.46770043
],
[
9.61924871,
4.83244853,
0.50425906
],
[
1.77423627,
3.76404035,
4.93793628
],
[
2.69296826,
3.1627617,
10.24955265
],
[
5.04928073,
1.51102065,
10.39863719
],
[
8.57691142,
0.95741177,
1.09299341
],
[
5.40153834,
4.13099591,
0.77345373
],
[
8.67201291,
9.62732792,
1.09464877
],
[
11.00654171,
9.58993564,
10.59185589
],
[
2.56759149,
5.13107125,
2.15567891
],
[
2.29891209,
8.51170203,
10.96658397
],
[
6.4019981,
4.41035431,
5.35054947
],
[
10.07584004,
7.56141712,
3.60909061
],
[
8.386508,
10.58265018,
4.04608466
],
[
1.39034054,
0.7947287,
10.31075976
],
[
3.43493966,
10.59593963,
10.08828227
],
[
9.76184912,
6.30154157,
8.98308081
],
[
9.89824967,
4.66827143,
6.22717598
],
[
8.32767171,
6.90712376,
1.57595938
],
[
6.10330615,
9.62495472,
1.33395484
],
[
6.19188409,
5.89076909,
2.77918717
],
[
5.31620325,
8.41716656,
4.7984073
],
[
2.3528616,
9.04791541,
5.47027824
],
[
9.97284955,
1.11129347,
10.20806009
],
[
6.68700304,
6.1047305,
10.95498455
],
[
4.34649417,
8.98835823,
7.32377276
],
[
0.65396288,
11.2302343,
8.1376799
],
[
4.94306879,
4.3528957,
9.29273399
],
[
2.1319213,
1.53060707,
3.81713901
],
[
1.64829063,
2.68395731,
7.74415712
],
[
0.34944686,
6.30718165,
0.77179576
],
[
3.66268879,
11.12407583,
1.270658
],
[
5.98084095,
0.95203963,
2.68481269
],
[
4.46530422,
1.904953,
4.80467458
],
[
6.61840057,
6.61743132,
8.12131051
],
[
7.55905026,
11.20887934,
9.70697535
],
[
3.80470121,
6.38330932,
4.81011504
],
[
0.47338581,
0.9828244,
5.55237217
],
[
1.76002957,
7.43652887,
3.05372383
],
[
8.69987353,
4.67836538,
3.14152853
],
[
10.86420539,
3.39480666,
10.05896785
],
[
3.18336607,
2.29475199,
1.46952334
],
[
7.6259976,
3.30434665,
11.23816487
],
[
11.08048777,
2.51079225,
1.73223161
],
[
3.81936097,
10.41845088,
3.76929296
],
[
7.71612078,
2.06903923,
5.34547757
],
[
5.37155174,
8.17485873,
10.56667959
],
[
6.71325191,
2.21128492,
8.06420606
],
[
3.93434164,
3.12990713,
7.04692373
]
] |
[
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_4521"
] | 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_3732221767388408026866332
|
3732221767388408026866332191203889342455075569107529907942374741402127105915911448012149581209033365163417991886021286176324324875559160471273548826591985
| 2025-04-16T16:50:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.788867
|
[
[
0.33178629,
-0.24547223,
-0.90695221
],
[
-0.30761057,
-0.84375864,
-1.15756207
],
[
0.22507462,
-0.25829098,
-0.28683061
],
[
-0.09975147,
-0.40627815,
0.28411341
],
[
-0.79908185,
-0.55318453,
0.39977395
],
[
0.68454614,
-0.19769095,
-0.13521864
],
[
-0.03325722,
0.28113487,
-0.64775159
],
[
-0.57443301,
0.38359861,
0.63654089
],
[
-0.19778574,
-0.40731992,
1.35935627
],
[
0.6023191,
0.26599923,
-0.0139043
],
[
-1.05274153,
-0.90810877,
0.32542688
],
[
-0.32221918,
0.07184423,
-0.16474822
],
[
0.46222024,
-1.31890495,
0.50124724
],
[
-0.29734331,
0.15922029,
0.28474173
],
[
-0.4620082,
-0.48586242,
0.00828956
],
[
0.40248826,
1.54974618,
0.07909079
],
[
-0.27555499,
-0.25057495,
-1.11634032
],
[
0.11986671,
0.529788,
-0.32432834
],
[
1.21536905,
0.7002754,
0.47090485
],
[
-1.07158913,
-0.77095331,
-0.58692491
],
[
-0.07911354,
1.34872277,
-0.22115363
],
[
-0.44248186,
0.38189251,
0.08689443
],
[
-0.67145915,
-0.24402148,
0.08201856
],
[
2.01261898,
0.95434884,
-1.42454512
],
[
-1.12518223,
0.77906197,
0.03427069
],
[
0.17915395,
0.17508725,
0.1136818
],
[
0.10069702,
0.36454087,
-0.21649904
],
[
0.45388057,
0.70604947,
0.13518173
],
[
0.1447521,
-0.29409799,
-0.6096782
],
[
0.65063346,
1.96340677,
0.39338969
],
[
-0.96798101,
1.24799777,
0.66995881
],
[
-0.59246525,
0.18683091,
1.05846501
],
[
-0.05992798,
-0.35169118,
1.10543346
],
[
0.72494849,
0.50048512,
0.48150675
],
[
0.33133219,
0.40876317,
0.11477523
],
[
0.13070839,
-0.04902184,
-0.22531138
],
[
-0.09832151,
0.72767589,
-0.37778756
],
[
0.19949327,
0.37676489,
0.49865477
],
[
0.26601088,
0.21231862,
0.30845356
],
[
0.39630156,
-0.64065239,
0.41148266
],
[
-0.56995781,
0.44665772,
-0.75567158
],
[
-0.94083626,
-0.30586334,
-0.17180644
],
[
-0.11281701,
-0.91234966,
-0.5503911
],
[
-0.33115052,
-0.74683573,
-0.44770195
],
[
-0.02173337,
0.05842509,
-0.22105106
],
[
0.72070945,
-0.68064646,
0.2585381
],
[
1.02925542,
-0.12450269,
-0.30843696
],
[
0.65673174,
-1.02894827,
0.09836848
],
[
0.4654666,
0.34363925,
-0.13986596
],
[
-0.02882783,
0.63873833,
0.38188425
],
[
-0.2659254,
0.14946487,
-0.23241949
],
[
-0.19796182,
-0.32718886,
0.42082872
],
[
-0.53606105,
-0.99030213,
0.26997091
],
[
-0.94250787,
0.01257869,
-0.23992104
],
[
-0.20927166,
-0.97767899,
1.03379427
],
[
-0.17802011,
-0.55890251,
-0.40114354
],
[
0.22142428,
-0.43847794,
0.34263389
],
[
0.00882249,
1.00274463,
-0.48828867
],
[
0.71864899,
-0.48741196,
-0.05256685
],
[
-0.27113245,
0.81622627,
0.99869487
],
[
-0.44773793,
-0.4268573,
-0.16164691
],
[
-0.08567932,
-0.0438613,
-0.30220183
],
[
-0.14574446,
0.08212994,
0.19112101
],
[
0.34789247,
-0.56214206,
0.14492253
],
[
-0.80655892,
-0.88548984,
-0.99298901
],
[
-0.57066944,
0.08055958,
-0.26747395
],
[
-0.2077125,
-0.50247382,
0.20540961
],
[
-0.19662937,
-0.47131635,
0.2760662
],
[
1.15503986,
-1.284354,
0.42199651
],
[
-0.61486739,
0.40870777,
0.44355584
],
[
0.02182499,
0.31528698,
-0.04863219
],
[
-0.01068485,
-0.50195051,
-0.12635202
],
[
0.94591661,
0.35929297,
0.31342104
],
[
-0.38813691,
0.93796075,
0.37376217
],
[
0.34638264,
-0.21149427,
0.38660668
],
[
-0.06456339,
-0.67394222,
0.11464951
],
[
-0.73284107,
-0.80642856,
0.0968296
],
[
0.05234609,
0.13078368,
-0.735166
],
[
0.38639938,
-0.11153935,
0.04574572
],
[
-0.80926009,
0.53388579,
0.61041784
],
[
0.47299622,
-0.76493441,
-0.5422586
],
[
-0.01596613,
0.04207258,
-0.34832313
],
[
0.07471558,
0.0228316,
-0.17491351
],
[
-0.48565705,
-0.00687605,
-0.39867792
],
[
0.04920807,
0.01878188,
1.00242267
],
[
-0.06388919,
-0.29960755,
0.2084282
],
[
0.2078344,
0.13758833,
0.33604817
],
[
0.8215583,
0.47306264,
-1.05775186
],
[
0.69867468,
0.53753219,
-0.86800452
],
[
-0.18148405,
-0.18839336,
0.2421621
],
[
0.72924143,
0.16324246,
0.52138432
],
[
0.20782886,
0.02005632,
-0.34642439
],
[
0.54895069,
0.65151371,
-0.20530417
],
[
-0.56136677,
0.27729383,
-0.2152902
],
[
-0.14457943,
0.2316928,
0.16982029
],
[
0.09941968,
0.34103688,
-0.47568373
]
] |
[
[
0.04830237673257154,
0.0029417800564625492,
-0.0020668613353916694
],
[
0.0029417800564625492,
0.04090159652765294,
0.0064889395307796026
],
[
-0.0020668613353916694,
0.0064889395307796026,
0.03342287305581934
]
] | true
| null | null | null | null | null | 2.644002
| 0.872961
| null |
CO_2196855043587883752647476
|
2196855043587883752647476429682702186702823761808189032901903281738010644235490064849449506477051971690561821534993979894601868393500948484126841720127031
|
12359891522773254007857192818965841341545773613631832435994103769162438105182648997531172273516058380346348441285601413502235031976799418765704854107722379
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31905571,
1.59385701,
8.32820987
],
[
1.10964966,
10.37148411,
6.37549465
],
[
1.91381588,
5.63429015,
3.97229586
],
[
2.18677185,
7.3315548,
0.82544493
],
[
11.30332712,
5.11644163,
10.19062754
],
[
9.23762025,
8.41090313,
4.86228241
],
[
7.82482273,
0.38785336,
8.31698987
],
[
5.92268127,
2.5661123,
6.41137964
],
[
9.60732277,
2.41899479,
11.2572921
],
[
9.74924443,
0.57960398,
5.20883117
],
[
1.32486718,
10.00129318,
9.64975137
],
[
5.88649287,
6.40986228,
4.499115
],
[
4.46889694,
10.80464401,
6.02898112
],
[
5.88201996,
2.50854549,
10.33629781
],
[
5.16642183,
6.55260703,
9.8691547
],
[
10.82204699,
5.90425477,
6.95439064
],
[
7.35286671,
4.73479788,
1.32655868
],
[
4.15236174,
0.90328518,
3.11962987
],
[
8.44609849,
7.72662214,
8.63170577
],
[
10.31186122,
5.83159836,
2.09178387
],
[
2.43223235,
2.13354007,
5.91591356
],
[
4.75006252,
10.21144672,
0.06699651
],
[
0.78733254,
2.55531512,
2.89882145
],
[
9.13491572,
10.33636092,
11.07280112
],
[
2.94131894,
7.61795011,
6.67451844
],
[
2.32731822,
1.28553608,
0.06765272
],
[
2.87124906,
4.31557322,
8.56894153
],
[
3.5085132,
4.21157643,
0.57255496
],
[
7.18261335,
8.03845965,
0.85532254
],
[
7.63556518,
10.98880881,
2.38513235
],
[
3.55991696,
8.48063516,
3.43107776
],
[
8.19889199,
4.04508449,
4.58790345
],
[
0.90653256,
5.28838116,
8.25153464
],
[
7.44459449,
7.50058355,
4.9020139
],
[
6.12865579,
0.21544807,
6.85435535
],
[
10.59112219,
10.00330372,
5.49030016
],
[
3.51580853,
8.77045776,
1.43113112
],
[
0.31578337,
4.57896693,
2.98105065
],
[
10.42572638,
1.67227325,
3.7342936
],
[
3.52483399,
6.34728622,
8.13136832
],
[
9.62937506,
7.59900438,
6.76890153
],
[
8.50972299,
9.85782741,
8.5766318
],
[
1.14525006,
6.59674572,
5.87721691
],
[
8.39146207,
8.41388982,
10.61183125
],
[
9.33855148,
1.06915116,
7.21874351
],
[
1.73869637,
8.98523626,
7.75662404
],
[
3.48009302,
6.23555498,
11.15473892
],
[
2.77854603,
0.28380514,
6.73653198
],
[
9.84554788,
4.49405534,
0.30096919
],
[
2.02501486,
3.72643655,
4.672669
],
[
1.87842078,
4.20893212,
10.45104521
],
[
3.76724446,
2.36455777,
10.59466981
],
[
8.77498562,
0.73945352,
1.07692607
],
[
5.49772521,
3.7463777,
0.93256878
],
[
8.69804777,
9.47692246,
1.48033944
],
[
11.04369913,
10.2977395,
10.96178092
],
[
2.88257816,
5.34275542,
2.15777001
],
[
1.52472851,
8.20237481,
10.55420428
],
[
6.32403855,
4.50726061,
5.66788419
],
[
10.15558841,
7.16249988,
3.60910489
],
[
8.50843663,
10.52136966,
4.21623129
],
[
1.07603353,
1.0085273,
9.88331154
],
[
3.07255049,
10.73604109,
10.30236547
],
[
9.93692128,
6.32736479,
8.97402873
],
[
9.65473648,
4.75536883,
5.89714865
],
[
8.44597285,
6.56435,
1.59379583
],
[
6.27897956,
9.8784515,
1.37974492
],
[
6.68950279,
5.16878597,
3.2170886
],
[
5.35584105,
7.80756884,
3.11011486
],
[
2.36870133,
9.1387902,
5.13187701
],
[
8.97092851,
0.82606635,
9.90989542
],
[
6.42845011,
6.21680639,
0.14637871
],
[
4.4600983,
8.90541334,
6.59596273
],
[
0.19185247,
10.81822984,
8.11123174
],
[
4.70822498,
4.48848777,
9.6635451
],
[
2.20317726,
1.3568846,
3.87569988
],
[
1.52859517,
2.84949972,
7.68533431
],
[
0.338545,
6.24555999,
0.66290699
],
[
3.51597926,
0.17075106,
1.357539
],
[
6.10862186,
0.90426518,
2.62267168
],
[
4.46520566,
1.73176597,
5.17614122
],
[
6.73969984,
6.85952967,
8.63930643
],
[
5.86300489,
0.48200023,
10.57899266
],
[
3.78170233,
6.60735731,
4.92123108
],
[
0.41950609,
1.07519016,
5.98293692
],
[
1.82307581,
7.49441597,
2.93802691
],
[
8.87995527,
4.11929067,
2.68700869
],
[
10.51427996,
3.0662286,
9.58969602
],
[
2.51755203,
2.62650311,
1.67265744
],
[
7.65897317,
3.18282282,
11.14134366
],
[
0.02273603,
2.04821993,
1.01549951
],
[
4.31223326,
10.46999773,
4.02546352
],
[
7.67460727,
2.21876809,
5.2305506
],
[
5.51572164,
8.46195091,
10.69103648
],
[
6.63851029,
2.26545887,
8.38814331
],
[
3.99132758,
3.12767249,
7.24859654
]
] |
[
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_23"
] | 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_3732040414474471025943989
|
3732040414474471025943989045867060853156459093501904853788633277114949693170802337526351663159378353914185691226569725814001908804924400388468414813255589
| 2025-04-16T17:50:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.437563
|
[
[
0.31431687,
-0.22648498,
-0.06182361
],
[
1.09851413,
1.23985238,
-0.43106127
],
[
-0.63731133,
-0.19550142,
1.18080291
],
[
-1.3828563,
-0.8565179,
-0.10749914
],
[
-0.54772689,
1.06942118,
-0.31532224
],
[
-1.54234103,
0.79109757,
0.37026079
],
[
0.57745337,
0.60442371,
0.06663902
],
[
0.7491541,
0.22461291,
0.54634895
],
[
-0.25763358,
0.16680066,
0.58608021
],
[
0.75962582,
-0.06376861,
-0.03474073
],
[
0.46194763,
0.17956714,
0.12485453
],
[
-0.49742403,
0.81672105,
-0.82866023
],
[
0.73778611,
1.17562589,
-0.89845154
],
[
-1.06867613,
-0.49903268,
0.34187338
],
[
0.17699885,
0.22552623,
-0.84235821
],
[
0.4070207,
0.0922583,
0.31095559
],
[
-0.53729807,
-0.58866435,
0.46382315
],
[
-0.89653439,
-0.9636631,
-0.20186102
],
[
0.17112458,
0.16597932,
0.45365107
],
[
0.78469604,
0.33066497,
0.36544253
],
[
-1.15919766,
-0.43405804,
-0.04274288
],
[
0.35275903,
0.51243697,
0.19591301
],
[
0.08610257,
-1.12140063,
0.39744069
],
[
-0.41894858,
0.4729266,
-0.53086463
],
[
1.46945279,
-1.37756791,
-1.4896036
],
[
1.06020603,
-0.01691832,
0.6612562
],
[
0.40478892,
-1.0725492,
-1.25074329
],
[
0.61124128,
-0.37143575,
0.94927247
],
[
0.42099343,
1.35686281,
0.61388191
],
[
1.19378687,
-1.1683586,
-0.35578935
],
[
-0.11108352,
-0.68401221,
-0.82003552
],
[
0.86866853,
-0.62983098,
-0.49543035
],
[
-0.42270959,
-0.19591805,
0.42225692
],
[
-0.18893744,
-0.2442552,
0.04522889
],
[
-0.79821334,
-0.2078108,
-0.00828778
],
[
-0.1002205,
-0.54212646,
0.070651
],
[
0.95919866,
0.55295115,
0.2274808
],
[
0.49656726,
0.79787515,
-0.27970606
],
[
-0.03438624,
0.41176026,
-0.01186984
],
[
0.32978319,
1.00459389,
0.20100515
],
[
-0.07873014,
0.13173665,
-0.11491079
],
[
-0.08159248,
-0.73165837,
-0.11919446
],
[
-0.19508531,
0.07999814,
0.7108501
],
[
-0.08468019,
0.40690707,
-0.52944059
],
[
-0.88473141,
-0.2805983,
-0.11178577
],
[
-0.61690366,
0.52668679,
0.75450164
],
[
-0.37085637,
-0.15461079,
0.27321624
],
[
0.24074547,
-0.47480418,
0.1165558
],
[
-0.05581969,
-0.7769571,
-0.99740021
],
[
-0.16150865,
1.94663463,
-0.91148915
],
[
0.18473969,
0.30480773,
0.53262791
],
[
-0.12350661,
0.68260151,
0.02676466
],
[
0.4875753,
-0.53506209,
0.38120359
],
[
-1.19737679,
0.38701993,
-0.25331657
],
[
-0.02469513,
-0.48694517,
-0.52601345
],
[
0.70469268,
-0.16961247,
0.14547305
],
[
0.68493974,
-0.55141458,
-0.92852324
],
[
-0.47498637,
0.56048111,
-0.86904463
],
[
-0.37713942,
0.0450256,
0.34163021
],
[
0.81302083,
-0.76011934,
-0.77894614
],
[
-0.32143131,
0.53475061,
0.076796
],
[
-0.0447514,
-0.14235925,
-0.58312621
],
[
0.12263929,
0.03814565,
0.37677421
],
[
-0.52235929,
-0.36353985,
-0.46702742
],
[
-0.67795391,
0.21291459,
0.44207929
],
[
0.39812849,
1.15795807,
0.0731769
],
[
-0.5138843,
0.14756452,
-0.40991028
],
[
-0.16019942,
0.48938554,
1.00582881
],
[
0.28052784,
-0.50959833,
0.16414826
],
[
-0.63892209,
-0.45113793,
1.54583051
],
[
-1.1607628,
-0.240334,
1.08328157
],
[
-0.56506156,
-0.04321024,
-1.08577303
],
[
-0.40862288,
-0.9117821,
0.35412666
],
[
-0.01476659,
0.13231059,
-0.08857851
],
[
-0.00220691,
-0.99637581,
0.3817929
],
[
0.1773434,
0.33434631,
-0.4441028
],
[
-0.04789526,
0.60693603,
0.757473
],
[
0.45518507,
0.13403365,
-0.26995662
],
[
-0.16275873,
0.46521877,
-0.64531633
],
[
-0.51291147,
0.84558979,
0.22854229
],
[
0.82732874,
-0.30907866,
-0.19079325
],
[
0.58052604,
-0.02968754,
0.18973019
],
[
0.57164445,
-0.07013567,
-0.61312189
],
[
0.70935863,
0.23422557,
0.27678402
],
[
-0.40246627,
-0.73698605,
0.65492186
],
[
0.12786402,
0.14553877,
-0.31188975
],
[
-0.38063081,
-1.06385243,
1.44917067
],
[
-0.22029334,
-0.88502947,
-0.48729853
],
[
0.21493366,
0.36927206,
-0.22388513
],
[
0.94029611,
-0.88309538,
-0.76631171
],
[
-0.34240973,
0.10399214,
-0.24619303
],
[
-0.00449813,
0.29390496,
0.5817663
],
[
-0.18637533,
0.34904063,
0.07618561
],
[
-0.50503618,
0.05367149,
0.49141676
],
[
-0.41709942,
-0.09468326,
-0.53947412
],
[
0.51814141,
0.08678885,
0.51639766
]
] |
[
[
0.028572079485932295,
0.00004492203859775608,
0.004336835477308695
],
[
0.00004492203859775608,
0.03049046410726405,
0.002354267033378996
],
[
0.004336835477308695,
0.002354267033378996,
0.02964617232791917
]
] | true
| null | null | null | null | null | 2.505175
| 0.956451
| null |
CO_1834355445886862684466259
|
183435544588686268446625917554104932446102227701626219665165575598990917837305207023896180621708896760804018260628413899661337856760318886379955851267704
|
6913955353565301716296088080505912224556160736464719701157683720971575107017358327391446745386334885958877957273255786543981843534566006957083092577067719
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24476229,
1.54483483,
8.50123908
],
[
0.87918303,
10.36264548,
6.40931166
],
[
2.04429266,
5.56123448,
3.96120366
],
[
2.37942067,
7.03484949,
1.12543162
],
[
11.14419791,
5.22966803,
10.28158922
],
[
9.29212378,
8.51268408,
4.76446725
],
[
7.50898203,
0.51105725,
8.08690799
],
[
5.78673594,
2.60181375,
6.17861503
],
[
9.77531407,
2.41270383,
0.05924188
],
[
9.55819715,
0.73146075,
5.35287543
],
[
1.28901572,
9.98581078,
9.79522609
],
[
6.06480811,
6.31177374,
4.4061898
],
[
4.34103253,
10.55059809,
6.10083619
],
[
6.27935888,
2.7139984,
10.08895434
],
[
5.21507931,
6.47259989,
9.64872718
],
[
10.91539944,
5.98062558,
7.02231833
],
[
7.42556934,
4.89061773,
1.15088447
],
[
3.94872915,
1.07204405,
2.98633748
],
[
8.38242392,
7.95998563,
8.34701341
],
[
10.21147595,
5.99327536,
2.10902042
],
[
2.47593043,
2.128396,
5.92408919
],
[
4.14054694,
9.52809148,
0.24303972
],
[
0.53754925,
2.71209334,
3.24259957
],
[
9.23761039,
10.45307535,
11.09735928
],
[
2.6801099,
7.65045821,
6.97705972
],
[
2.82457698,
1.19497365,
11.12282947
],
[
2.84071649,
4.25534634,
8.57945603
],
[
3.80069168,
4.14348821,
0.46323997
],
[
7.19310803,
8.04999937,
0.48149958
],
[
7.38402773,
11.0509838,
2.33109764
],
[
3.55088323,
8.51612475,
3.83790098
],
[
8.59649273,
3.8595871,
4.73348263
],
[
1.03566033,
5.3338309,
8.46975947
],
[
7.78700185,
7.18975606,
4.82575865
],
[
5.96686856,
0.43773069,
6.71341789
],
[
10.48076636,
10.13961057,
5.49346417
],
[
3.72997194,
8.30950965,
1.83416721
],
[
0.11727354,
4.71014206,
3.1991154
],
[
10.08314987,
2.23242937,
4.10720181
],
[
3.53382263,
6.18429182,
8.14507662
],
[
9.73003597,
7.62804145,
6.70553898
],
[
8.10225443,
9.93160115,
7.9590966
],
[
1.18091277,
6.48722023,
5.88456333
],
[
8.39853828,
8.62330151,
10.31667276
],
[
9.44309775,
1.2014699,
7.36165493
],
[
1.51968629,
8.77366743,
7.9856056
],
[
3.72749904,
6.127197,
11.17076491
],
[
2.72717943,
0.17026797,
6.6788052
],
[
9.87629458,
4.6990255,
0.52384253
],
[
1.7915519,
3.60456015,
4.83254166
],
[
2.38949672,
3.53330419,
10.40115711
],
[
4.50886544,
1.80664875,
10.3863827
],
[
8.57202985,
0.82243671,
0.98412334
],
[
5.74005287,
3.66956561,
0.71794018
],
[
8.61578934,
9.56479764,
1.41093053
],
[
10.9974945,
9.76506173,
10.89335678
],
[
2.80130109,
5.14971913,
2.13385027
],
[
2.33204139,
8.53890202,
11.10413537
],
[
6.65450751,
4.34090088,
5.24971964
],
[
10.18971483,
7.59338594,
3.43321497
],
[
8.43823261,
10.50347803,
4.09077283
],
[
1.12656468,
0.80717965,
10.1704035
],
[
3.21929707,
10.67981479,
10.10187546
],
[
10.06921327,
6.43697786,
9.04959275
],
[
9.9910217,
4.61938204,
5.93532346
],
[
8.41306605,
6.69394477,
1.38773792
],
[
6.14138919,
9.65250547,
1.3637894
],
[
6.13830359,
5.63320772,
2.57882451
],
[
5.42308533,
8.21777733,
4.19909127
],
[
2.28703248,
9.17791714,
5.31195988
],
[
9.90210353,
0.92511258,
9.96243089
],
[
6.66322752,
6.16418368,
11.10483882
],
[
4.32177966,
8.88285586,
7.01566063
],
[
0.22007834,
10.84253989,
8.22857428
],
[
4.88389794,
4.44554447,
9.54383241
],
[
1.96917536,
1.29548433,
3.84724775
],
[
1.57316256,
2.63003748,
7.74624391
],
[
0.42340402,
6.35637728,
0.62762258
],
[
3.48345156,
11.1528206,
1.35878389
],
[
5.9281369,
0.91583877,
2.67841659
],
[
4.32612817,
1.89341544,
4.92566977
],
[
6.68146074,
7.02350102,
8.28949917
],
[
6.94550318,
0.73517333,
9.94314505
],
[
3.68047347,
6.42809934,
4.79882163
],
[
0.36016768,
1.05431251,
5.9692617
],
[
1.76066414,
7.35279431,
3.10566099
],
[
8.7328185,
4.65509607,
2.84938122
],
[
10.82216516,
3.32895035,
9.79921489
],
[
3.16366965,
2.40127186,
1.53529354
],
[
7.91356008,
3.34283744,
11.1468914
],
[
11.278454,
2.26179784,
1.41462736
],
[
4.1018793,
10.52638344,
4.05349736
],
[
7.83312649,
2.01226288,
5.32806983
],
[
5.45837507,
8.35692801,
10.49063088
],
[
6.75079124,
2.61373856,
8.06714166
],
[
3.94013194,
3.31157762,
6.96171984
]
] |
[
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_3476"
] | 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_3753765228497005091336042
|
3753765228497005091336042107621107847193440100498461111084072648369814393870512517533809898770613605044104748024481278710067607977677859050090038098453311
| 2025-04-16T21:44:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.29733
|
[
[
0.60369321,
-0.25681196,
1.17891741
],
[
1.01135637,
0.42102803,
-0.72229684
],
[
0.54116561,
-0.44536117,
-0.3987928
],
[
0.2422424,
0.24663551,
-0.53811805
],
[
-0.16193485,
-0.56813615,
0.58212262
],
[
-0.71402788,
0.64384205,
-0.2966409
],
[
-1.79546032,
0.26437911,
1.33937803
],
[
-0.1610881,
1.85526349,
0.87735309
],
[
0.0688444,
0.44226972,
-0.38451472
],
[
-2.08984636,
-0.04738156,
-0.24919138
],
[
-0.87847533,
-0.37192001,
0.77250797
],
[
-0.64245556,
-0.23679666,
-0.18216953
],
[
-1.49119693,
-0.93225562,
0.28987893
],
[
1.36952367,
-0.07572589,
-0.24333042
],
[
0.02746358,
-1.59996689,
0.66865233
],
[
0.02313881,
0.01698552,
-0.86618883
],
[
-0.08108495,
0.23858746,
0.47071101
],
[
0.87256688,
-0.35220055,
0.10934122
],
[
0.49302709,
0.48276227,
-1.19580789
],
[
-0.19528516,
1.58694862,
-0.16370452
],
[
0.17571822,
-0.12073858,
-0.66030882
],
[
-0.36951457,
0.7812089,
-0.81065265
],
[
0.37459425,
0.64327395,
0.7794415
],
[
0.40296012,
-0.68409249,
0.85744666
],
[
-0.94679856,
-0.67856567,
0.9058159
],
[
0.65012141,
-0.24898521,
0.22477976
],
[
1.2422022,
0.64424714,
-0.11185496
],
[
0.97659888,
1.39288813,
-0.05971033
],
[
-0.3838588,
-0.21592323,
0.02161112
],
[
-0.2730767,
0.09392808,
0.75943086
],
[
1.10728227,
-0.70559029,
-0.07727939
],
[
0.39344473,
1.05715568,
0.00020332
],
[
0.66855303,
-0.50731322,
0.37854867
],
[
0.10474762,
0.10412877,
-0.28599111
],
[
0.68462158,
0.33802681,
-0.19335289
],
[
-0.95090994,
0.49464869,
-0.13355352
],
[
-0.1513083,
0.54172317,
0.58102885
],
[
-0.34059112,
-0.03615775,
0.55969923
],
[
0.5239305,
0.25418556,
-0.90716588
],
[
-0.98160382,
-0.26701545,
-0.9582502
],
[
0.27393728,
0.36640221,
0.5608378
],
[
0.89555615,
-0.521772,
0.01110849
],
[
0.40170497,
-0.48573939,
-0.16387271
],
[
0.44616833,
-0.11001048,
0.11101964
],
[
1.29065346,
0.20395796,
-0.61085582
],
[
0.24492455,
-0.13346239,
0.0910277
],
[
-0.11185609,
0.22326586,
-0.80259164
],
[
-0.20179771,
0.07440344,
-0.4337331
],
[
-0.11956054,
-0.94624093,
-0.74926082
],
[
-0.33168328,
0.18991463,
0.35522526
],
[
-0.9952445,
-0.07121157,
0.11726673
],
[
-1.18261161,
-0.82457314,
-0.26994255
],
[
1.16741822,
1.21775916,
-0.97559025
],
[
-0.07660077,
-0.56714208,
-0.65763704
],
[
0.58707012,
-0.69243926,
-0.51426225
],
[
0.26722435,
-0.08756109,
-0.85773064
],
[
-0.38009542,
0.35378883,
0.34785664
],
[
-0.28177243,
-0.4062319,
0.94311388
],
[
-0.66235318,
-1.16951056,
-0.24594595
],
[
0.14307143,
-0.88846942,
-0.79341943
],
[
0.21722731,
-0.07216968,
1.20201916
],
[
0.31988345,
0.20408225,
-0.1154156
],
[
0.35597962,
1.0967055,
0.36624845
],
[
-0.26758362,
0.03043558,
0.77467333
],
[
0.19857876,
-0.18396399,
0.22737575
],
[
0.02730684,
0.15140593,
-0.11161672
],
[
-0.75534175,
-0.685025,
0.54453208
],
[
-0.41478705,
-0.06816712,
0.20804722
],
[
-0.45191317,
0.17691401,
0.32523503
],
[
0.16908286,
-0.36520526,
-1.38069294
],
[
-0.06577631,
0.1510796,
-0.28659488
],
[
-0.12050477,
0.29054917,
-0.21804992
],
[
1.40211538,
0.93194473,
0.01154244
],
[
-0.59947655,
0.76536574,
0.23593536
],
[
-0.30345896,
0.10202416,
-0.2518952
],
[
0.79450955,
-0.08451524,
0.652364
],
[
-0.54751307,
0.58214636,
0.25692398
],
[
0.50445297,
0.33572602,
-0.17082271
],
[
0.07225555,
-0.5586599,
-0.30245628
],
[
-0.99818108,
0.76606575,
0.06567378
],
[
-0.17339528,
0.86335915,
0.4235937
],
[
0.47943011,
0.40847517,
-0.02626151
],
[
-0.56929838,
0.22932689,
-0.41633355
],
[
0.08395739,
-0.31385859,
-0.0210902
],
[
0.12896107,
-0.29222429,
0.1760627
],
[
-0.50781502,
-0.45617048,
1.25451187
],
[
-0.34413569,
-1.16845051,
0.36462619
],
[
-0.19299569,
0.63223527,
-0.06121078
],
[
0.06866559,
-0.27473903,
0.14403893
],
[
0.17620563,
0.34177491,
0.1354345
],
[
-0.36404168,
-0.50797423,
-0.15032558
],
[
-0.58641137,
-0.75813957,
-0.58407647
],
[
0.06460858,
-1.24129185,
0.33906185
],
[
0.12945048,
0.12069716,
-0.0593822
],
[
0.02593713,
-0.17657211,
0.04269053
],
[
0.76600141,
-0.85859629,
-0.95631637
]
] |
[
[
0.039729994148969675,
-0.0028584741161141276,
0.006675438732004247
],
[
-0.0028584741161141276,
0.040448588837628356,
0.006516515104799612
],
[
0.006675438732004247,
0.006516515104799612,
0.02825928986992244
]
] | true
| null | null | null | null | null | 2.25555
| 0.964446
| null |
CO_2473562688371634499374339
|
2473562688371634499374339700733699605448491293795692837558835628809401585821097533272731839454061863001239621491818924571191087842144970418107517839717279
|
4808641670328331485228186958835858986225023489163101187457043996794899449505099125313559484968442964014271089034585672286612925712720436223080548435700588
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22988421,
1.40158988,
8.28325194
],
[
1.15465721,
10.24431692,
6.45783568
],
[
1.96758582,
5.68240222,
4.03680054
],
[
2.20150638,
7.15633378,
0.80238714
],
[
11.14755984,
5.15017367,
10.1471079
],
[
9.34439968,
8.49789697,
4.81548706
],
[
7.84741215,
0.33209996,
8.12911589
],
[
5.73077555,
2.54686158,
6.60342777
],
[
9.63308141,
2.35750796,
0.0230536
],
[
10.02100932,
0.62555845,
5.10989043
],
[
1.40593737,
9.78724284,
9.65088115
],
[
5.91965934,
6.65483278,
4.45153372
],
[
4.6953903,
10.78172376,
5.9510687
],
[
5.74207168,
2.43049315,
10.50896278
],
[
5.05724382,
6.59348371,
9.81010179
],
[
10.75864898,
6.03901978,
6.92893167
],
[
7.2925646,
4.74112475,
1.26827766
],
[
4.03320828,
1.199798,
3.0422368
],
[
8.23853545,
7.75285832,
8.5056286
],
[
10.23678674,
5.72102341,
2.12822594
],
[
2.45517243,
2.11865451,
6.01101245
],
[
4.6962041,
10.11294953,
0.22458127
],
[
0.93467336,
2.63579708,
2.90904342
],
[
9.3998967,
10.33833962,
11.11518916
],
[
3.0625721,
7.63716231,
6.62419971
],
[
2.18836161,
1.19917804,
0.11332757
],
[
2.66608698,
4.30749151,
8.64422368
],
[
3.53778367,
4.17166378,
0.62508148
],
[
7.31124658,
8.05310208,
0.6375075
],
[
7.6258885,
11.04243939,
2.34391759
],
[
3.37788269,
8.83605802,
3.33248529
],
[
8.21014518,
4.02728542,
4.69385707
],
[
0.78845281,
5.22197039,
8.25865379
],
[
7.44070744,
7.7601396,
4.94861166
],
[
6.19621934,
0.4317948,
6.78719207
],
[
10.8711862,
9.93800098,
5.33117288
],
[
3.41668889,
8.81750848,
1.28407808
],
[
0.4236194,
4.66823201,
2.97851068
],
[
10.71798677,
1.78777066,
3.79535829
],
[
3.64219874,
6.36559636,
8.32308041
],
[
9.48022684,
7.64454487,
6.68433731
],
[
7.69647115,
9.73550757,
8.05011584
],
[
1.07032162,
6.58126253,
5.82798423
],
[
8.3897248,
8.61293984,
10.34581418
],
[
9.33808969,
0.96125067,
7.1178525
],
[
1.81365948,
8.83093615,
7.7763719
],
[
3.8280249,
6.22405662,
0.19549854
],
[
2.98654549,
0.12329203,
6.758783
],
[
9.86749764,
4.44617768,
0.37670599
],
[
2.14558259,
3.7312566,
4.75947545
],
[
1.91110846,
4.38938943,
10.49914504
],
[
3.7190234,
2.31216619,
10.79867821
],
[
8.86532293,
0.60644618,
1.09975727
],
[
5.45841609,
3.79851006,
1.16108753
],
[
8.6833615,
9.4287159,
1.45331834
],
[
11.25569406,
9.95749087,
11.19125633
],
[
2.86280028,
5.19552688,
2.24221312
],
[
1.86783252,
8.01150393,
10.33735384
],
[
6.60753077,
4.2887198,
5.93948786
],
[
10.19526756,
7.24919633,
3.68594972
],
[
8.72640416,
10.56095431,
3.97956705
],
[
0.94016966,
0.8133427,
9.92969789
],
[
3.04022059,
10.59556541,
10.35371711
],
[
9.88783226,
6.29637314,
8.86789372
],
[
9.66563268,
4.83218749,
5.82747225
],
[
8.4273934,
6.61505506,
1.53021665
],
[
6.34819519,
9.79274413,
1.35617719
],
[
6.68598202,
5.25809625,
3.3006233
],
[
5.15639382,
7.90254073,
3.18212651
],
[
2.35681969,
9.11894162,
5.26116078
],
[
9.11982589,
0.61672106,
9.82125913
],
[
6.60228961,
6.11552756,
11.28933139
],
[
4.57884275,
8.82750557,
6.52177037
],
[
0.13238456,
10.60249241,
8.16245649
],
[
4.64004986,
4.39574112,
9.87600183
],
[
2.09354992,
1.2639415,
3.93293235
],
[
1.60240289,
2.58277807,
7.85271008
],
[
0.21283944,
6.26413706,
0.52160619
],
[
3.41719498,
0.14743281,
1.45865037
],
[
6.0893674,
0.87171685,
2.75867921
],
[
4.50771583,
1.63982451,
5.16889802
],
[
6.62123817,
6.74470614,
8.51339047
],
[
5.83807886,
0.48341054,
10.90814558
],
[
3.73219401,
6.5305101,
4.97814621
],
[
0.48837356,
1.04930814,
6.20254645
],
[
1.90132721,
7.54626554,
2.81045956
],
[
8.91726801,
4.36281133,
2.73277589
],
[
10.55448389,
2.93918841,
9.62027992
],
[
2.78350214,
2.57815459,
1.8164197
],
[
7.65300974,
2.98202783,
0.00234352
],
[
0.34546385,
2.1187729,
1.00615206
],
[
4.29767468,
10.65413443,
4.00454871
],
[
8.35497831,
2.17265455,
4.92322984
],
[
5.44295487,
8.44532944,
10.64380744
],
[
6.49268254,
2.20241354,
8.5506366
],
[
3.91634011,
3.30046877,
7.26472744
]
] |
[
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_389"
] | 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_3751245588408585364790167
|
3751245588408585364790167836463818907365303509983424434784906589983522584512542053638690129500212828484140487399592311460922179493149515289614422379405472
| 2025-04-16T20:17:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.721458
|
[
[
0.5169785,
0.56938058,
-0.11993644
],
[
0.72767405,
-0.73950484,
-0.65360409
],
[
-1.93427253,
-1.56232824,
-0.8640177
],
[
0.06402618,
-0.03978425,
-0.6805189
],
[
-0.84939122,
-0.24085309,
-0.08366592
],
[
0.55774296,
0.24158614,
-0.89620249
],
[
0.96663725,
-0.1010795,
1.07613696
],
[
-0.73377555,
0.59982296,
0.11241024
],
[
-0.21650915,
0.38650804,
0.66348768
],
[
0.47070819,
-0.01607535,
-0.98355017
],
[
0.67373917,
-0.61403613,
-0.02898257
],
[
0.39688662,
-0.01241359,
0.5605752
],
[
-0.54186974,
-1.00642263,
0.51648947
],
[
-0.25108414,
-1.3562325,
-0.10716297
],
[
-0.51985741,
0.54171347,
-0.88786893
],
[
-0.41576587,
0.29940793,
0.61449792
],
[
0.73016303,
0.8575264,
-0.40359941
],
[
0.05037175,
-0.29232413,
1.59108282
],
[
-0.4665132,
-1.21476262,
-1.12688598
],
[
-0.23654737,
-0.61356308,
-1.29919783
],
[
0.14495622,
0.17717955,
-0.15067286
],
[
0.26167604,
-0.58434356,
-1.44405658
],
[
0.0876011,
0.47548784,
0.16674309
],
[
-0.33959893,
1.35583128,
-0.36361525
],
[
0.8436159,
0.14524501,
-0.6387771
],
[
0.43740194,
-0.04270715,
-1.32718981
],
[
0.95897208,
-0.26220287,
-0.54705942
],
[
-0.30078504,
-0.07822955,
-1.79443468
],
[
-0.65918799,
-0.47893429,
0.75248355
],
[
0.20609184,
0.28757488,
-0.02075245
],
[
0.44984945,
0.26010835,
-0.27320014
],
[
0.38431325,
-0.52422635,
0.41097037
],
[
-0.31745618,
-0.10588191,
0.04123263
],
[
0.30985695,
0.38504222,
0.04203433
],
[
1.06052821,
0.48698586,
1.16034974
],
[
0.09177725,
0.09428224,
0.64944132
],
[
0.43938948,
0.19571149,
0.14010411
],
[
0.65994225,
-0.57513656,
0.35659255
],
[
-0.14598684,
-0.04714218,
-0.3764595
],
[
0.5645401,
-0.26808709,
0.18285533
],
[
0.07820995,
-0.18949658,
0.96795037
],
[
-0.4276176,
0.44358589,
-0.5027083
],
[
-0.11090709,
0.10298811,
-0.15352158
],
[
0.04290854,
0.95051147,
1.45987957
],
[
-1.26927606,
-0.49265242,
1.09123112
],
[
-0.41987026,
0.86292256,
0.62153256
],
[
-0.32146154,
-0.21049358,
0.54956602
],
[
-0.7053919,
0.11302456,
0.02883095
],
[
0.38035866,
0.73917569,
0.46398623
],
[
-0.11275776,
0.82279326,
-1.1855751
],
[
-0.26233917,
-0.5718216,
0.97843234
],
[
-0.83665152,
0.69210405,
0.26931805
],
[
0.00279342,
0.06317661,
-0.1939276
],
[
0.13839532,
0.00015802,
-0.02245785
],
[
-0.44188425,
-0.68442744,
0.63317878
],
[
0.72084727,
0.24742382,
0.17449291
],
[
0.26357432,
-0.01087651,
1.82876456
],
[
-0.12157687,
0.32021719,
-0.89562864
],
[
-0.29256273,
0.12671986,
-0.01636236
],
[
-0.43686938,
0.49737021,
0.92749451
],
[
0.10255785,
-0.35644989,
-0.50537886
],
[
-0.74128047,
-0.54262455,
0.08273156
],
[
-0.17810279,
-0.33148874,
0.36081549
],
[
0.77700377,
-0.41512842,
-0.18709714
],
[
0.15953229,
0.28248125,
0.88452683
],
[
0.20406343,
0.41362572,
-0.10505003
],
[
1.18596834,
0.63055071,
1.45206074
],
[
-0.27438568,
-0.39860897,
0.02499392
],
[
-0.55541746,
-0.94379445,
-0.31979454
],
[
-0.05490594,
0.50178612,
0.10346437
],
[
0.196901,
-1.74595622,
-0.28343994
],
[
0.51989979,
-0.96046147,
0.36413601
],
[
0.09177216,
0.35974819,
-0.45101665
],
[
-0.31744533,
0.30288969,
0.28550626
],
[
0.53014785,
1.11285493,
0.32333589
],
[
-1.4271989,
0.72740987,
0.13299688
],
[
-0.71106029,
0.15762417,
1.11517957
],
[
-0.16781843,
0.90475405,
0.13856581
],
[
-0.37514749,
-0.11626104,
0.47334226
],
[
1.04405776,
0.09997899,
-0.50814734
],
[
0.23331294,
0.45249756,
-0.09242803
],
[
0.22804226,
0.12478368,
-0.5400709
],
[
-0.03937901,
-0.55232331,
-1.15198547
],
[
1.56280628,
0.46153755,
-0.44707816
],
[
0.83396205,
-0.05040889,
-0.56052787
],
[
-0.73218198,
-0.66347061,
0.48721266
],
[
-0.19193277,
-0.01166161,
-0.70340711
],
[
0.36701564,
0.35844815,
-0.30520052
],
[
0.25560127,
-0.35880129,
-0.07586483
],
[
-0.70059127,
0.47146333,
0.02938424
],
[
0.24970527,
-0.20668704,
0.49990965
],
[
-0.31296475,
0.37643637,
-0.32652326
],
[
-0.47509869,
-0.14129549,
-0.43367297
],
[
-1.63826473,
-0.40843941,
-0.62363008
],
[
0.24744944,
-0.29245507,
-0.1791601
],
[
0.14915966,
0.42441693,
0.20790336
]
] |
[
[
0.020921719737280044,
-0.005647030803309547,
0.0002913506063812862
],
[
-0.005647030803309547,
0.02307144491444573,
0.0032917565963274356
],
[
0.0002913506063812862,
0.0032917565963274356,
0.021353324843123318
]
] | true
| null | null | null | null | null | 2.632263
| 0.97327
| null |
CO_9249642188138501382876561
|
9249642188138501382876561289689447271875292479438267088968198024635211997915201795787392886106029146676549701442645795834674808086435335801285363009267458
|
1865635285522970602167246457307321981400934659400289674061398301942282942298863872946766125418890711315687246506895135021880496673598977724533473101680192
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.3290384,
1.52737101,
8.5759586
],
[
0.95720489,
10.38659581,
6.44917367
],
[
2.00816102,
5.67113691,
4.25615822
],
[
2.23206241,
7.01862444,
1.11699348
],
[
10.89047635,
5.30050424,
10.21894009
],
[
9.11535105,
8.60715928,
4.86512544
],
[
7.55737134,
0.29737897,
7.82503062
],
[
5.84009598,
2.41892885,
6.10141151
],
[
9.7243014,
2.50838586,
0.16357243
],
[
9.67658281,
0.70487596,
5.42003009
],
[
1.38192008,
10.03473836,
9.81819551
],
[
5.88597443,
6.53587782,
4.51446847
],
[
4.54101225,
10.30634112,
5.86542285
],
[
6.24379122,
2.91999219,
9.94187467
],
[
5.24932401,
6.42298156,
9.68144148
],
[
10.8672314,
5.91719425,
7.01208219
],
[
7.3416577,
4.9277475,
1.24175393
],
[
3.88995245,
0.9920206,
2.86878352
],
[
8.40836848,
7.91135161,
8.20979498
],
[
10.1601276,
6.07406174,
2.26037768
],
[
2.51896822,
2.00168335,
5.89668312
],
[
4.20189952,
9.49622247,
0.36278594
],
[
0.55865484,
2.81064922,
3.31764199
],
[
9.23021526,
10.58835279,
10.8654522
],
[
2.72334154,
7.6098684,
7.10089692
],
[
3.19820949,
1.23284471,
11.00053886
],
[
2.8019147,
4.17211096,
8.52240902
],
[
3.7302179,
4.2483108,
0.78183431
],
[
7.33109142,
8.17259905,
0.27022464
],
[
7.43722281,
10.96767104,
2.28571508
],
[
3.34464495,
8.51470753,
3.82970507
],
[
8.50116374,
3.83068701,
4.77721255
],
[
0.91668985,
5.30747621,
8.61556139
],
[
7.60290265,
7.28019591,
5.0145288
],
[
5.93042592,
0.23708196,
6.41048642
],
[
10.60735109,
10.13187226,
5.29250693
],
[
3.82028852,
8.17254149,
1.88881972
],
[
0.13196151,
4.92834355,
3.31732487
],
[
10.210343,
2.32074946,
4.30214033
],
[
3.48712165,
6.13865786,
8.23218728
],
[
9.87128069,
7.60397896,
6.47623022
],
[
8.20019749,
9.71939718,
7.3533481
],
[
1.23568344,
6.30312204,
6.04869771
],
[
8.44961564,
8.65228715,
9.98066898
],
[
9.48435057,
1.08494932,
7.36156859
],
[
1.51247933,
8.67212576,
8.16014685
],
[
3.63424743,
6.12839827,
11.12545985
],
[
2.86671248,
11.32298774,
6.47832993
],
[
9.53934671,
4.6713593,
0.38104861
],
[
1.88615082,
3.70694191,
4.94669379
],
[
2.81998409,
3.43556913,
10.34511628
],
[
5.09406826,
1.45264729,
10.41374447
],
[
8.71765605,
0.78224422,
1.1851541
],
[
5.62432048,
3.89356545,
0.93759967
],
[
8.59369399,
9.59228188,
1.1170414
],
[
10.95371904,
9.72804163,
10.6481104
],
[
2.63154023,
5.16850409,
2.09099262
],
[
2.17148024,
8.70087517,
0.03148584
],
[
6.56399946,
4.29468526,
5.2708011
],
[
10.08027171,
7.64098626,
3.41675392
],
[
8.33291367,
10.59277325,
4.16793296
],
[
1.48336397,
0.95149072,
9.9492757
],
[
3.39052782,
10.6293106,
10.10417502
],
[
9.74838066,
6.34233691,
8.84569505
],
[
9.80370603,
4.67727922,
5.93295989
],
[
8.39004067,
6.77713608,
1.38959744
],
[
6.0912506,
9.68673612,
1.14131157
],
[
6.1706933,
6.03331365,
2.71704549
],
[
5.25790082,
8.60181943,
4.6704475
],
[
2.12404975,
8.86127295,
5.47134775
],
[
10.06855707,
1.10347517,
10.16464356
],
[
6.65857346,
6.14807442,
11.05745773
],
[
4.25836374,
8.84874417,
7.23014523
],
[
0.28914453,
10.83371462,
8.24281258
],
[
4.98072754,
4.30875181,
9.35022353
],
[
2.04224371,
1.38633181,
3.78129141
],
[
1.59792432,
2.70680833,
7.64439724
],
[
0.38115137,
6.13421486,
0.5948156
],
[
3.60329238,
11.23884419,
1.19268179
],
[
5.85237642,
0.70917382,
2.81644202
],
[
4.37844701,
1.73547923,
4.85251656
],
[
6.72616567,
6.92915713,
8.39130029
],
[
7.66178267,
0.09201692,
9.74929337
],
[
3.65169347,
6.50900514,
4.96193601
],
[
0.3393085,
1.0187955,
6.19261428
],
[
1.76108322,
7.40998702,
3.08599742
],
[
8.67371235,
4.63940963,
2.98440941
],
[
10.75166839,
3.34549501,
9.80004217
],
[
3.20283138,
2.40561482,
1.46916272
],
[
7.79849364,
3.09304191,
11.17728892
],
[
11.22414364,
2.584417,
1.49871427
],
[
3.71990156,
10.47281958,
3.92955309
],
[
7.90718188,
1.99363416,
5.49974629
],
[
5.5563545,
8.33555606,
10.54304637
],
[
6.66026632,
2.27808203,
8.04127901
],
[
4.01152613,
3.04655948,
7.00442262
]
] |
[
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_4945"
] | 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_3272016402285034353590272
|
3272016402285034353590272875491652022507091392326039285517982124944459555415779861010038916429482761759250170507913491177642983030188284416383238241565677
| 2025-04-16T16:32:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.117221
|
[
[
0.12581188,
-0.81788253,
-0.18158725
],
[
-0.76203126,
-1.63505949,
0.68903431
],
[
0.79797434,
0.80819077,
0.40661781
],
[
1.37718368,
-0.2898959,
-1.36572289
],
[
0.1737049,
1.42737414,
-0.12094229
],
[
0.78619642,
-1.20337367,
-0.01147226
],
[
0.64393597,
-1.03442756,
-1.31544151
],
[
1.14415875,
-0.13384201,
-1.04798891
],
[
0.40755887,
-0.10758136,
-0.37509728
],
[
0.09228784,
-0.96108925,
0.54773175
],
[
-0.24369182,
-0.46762253,
-0.71693663
],
[
-0.25782995,
0.00447271,
-0.12577403
],
[
1.3210419,
0.71500765,
0.78881553
],
[
1.00826956,
0.3948381,
0.18172209
],
[
0.65502358,
1.02220491,
-0.6160694
],
[
-1.31606485,
0.87186221,
-0.93049674
],
[
-0.87016468,
-0.78862436,
-0.10246849
],
[
1.14637179,
1.6900385,
-0.71009228
],
[
-0.32765712,
0.63959013,
-0.81765726
],
[
-1.88442842,
-0.49086639,
-0.10561157
],
[
-1.17006602,
0.18847013,
0.37229396
],
[
0.93554497,
-1.21073326,
0.55232557
],
[
-1.11362289,
0.72361456,
-1.3021522
],
[
-1.04899769,
0.82186727,
-1.20504028
],
[
-0.5141108,
-0.36648117,
0.16680115
],
[
-0.64374683,
-0.78366266,
0.49458935
],
[
-0.27679401,
1.07578821,
-1.15586248
],
[
-0.12345264,
1.24187204,
0.56482912
],
[
-0.81496621,
-0.74601012,
-0.82493588
],
[
-0.84317462,
0.0155266,
-0.8117743
],
[
0.313723,
0.00168254,
0.20882019
],
[
0.15911334,
-0.40987524,
0.47945208
],
[
0.56900918,
-0.88700805,
0.41745028
],
[
0.27835507,
0.15434159,
-0.80921949
],
[
-1.20050499,
-0.91149811,
0.41039831
],
[
0.78088072,
0.74928288,
0.45721295
],
[
0.63577555,
0.17543514,
0.01088481
],
[
-0.01484094,
0.07626649,
0.1392896
],
[
0.55578069,
0.06830144,
-0.64362632
],
[
0.01983893,
-0.1519535,
-0.11882951
],
[
-0.23857086,
-0.01656512,
0.77509463
],
[
0.27367937,
-1.1341538,
0.45447929
],
[
0.42715492,
-0.4247965,
-0.57512772
],
[
0.41997871,
0.28411923,
0.22588682
],
[
0.9772388,
0.89541165,
-0.50288159
],
[
-0.34894417,
0.63987824,
0.35115194
],
[
-1.16529988,
0.27886901,
0.70105259
],
[
0.06224463,
0.16528906,
0.17658063
],
[
0.32362037,
-0.50408756,
0.41496683
],
[
-0.46022586,
0.40022771,
-0.64077687
],
[
-0.22029694,
-0.31462567,
0.59338239
],
[
-0.06785595,
-0.24628569,
-0.60954533
],
[
-0.03124978,
-0.62108413,
-0.02666709
],
[
0.69311558,
-0.27632177,
0.64564295
],
[
-0.1201117,
0.60522614,
0.03630553
],
[
0.95198082,
-0.42783937,
-0.36501605
],
[
-0.32014278,
0.54826933,
0.06583134
],
[
0.00815441,
-1.10285133,
1.71175266
],
[
-0.80247807,
0.00559885,
-0.25125839
],
[
-0.55087455,
0.07278435,
0.82597676
],
[
-0.64350454,
0.2173447,
-0.25432658
],
[
-0.30866167,
0.64819385,
-0.11409632
],
[
-0.74260995,
0.23264346,
-1.18786368
],
[
-0.17853756,
0.0172018,
0.08272051
],
[
1.31843407,
0.57648364,
1.01638209
],
[
-0.04991128,
0.49884541,
0.48901501
],
[
0.80611268,
-0.11381245,
0.28889462
],
[
0.66913383,
0.0829452,
0.28129741
],
[
0.00193811,
0.18383622,
-0.14622097
],
[
0.56640117,
0.30695871,
-0.99622803
],
[
0.2572925,
-0.0613987,
0.95513261
],
[
-0.04265435,
1.34431226,
-0.74566981
],
[
0.38995908,
0.82549723,
-0.22401863
],
[
-0.16883532,
0.42139767,
-1.14235086
],
[
-0.01275434,
0.16893895,
-0.53634494
],
[
0.2952203,
-0.44256581,
0.97510931
],
[
0.60474495,
-0.37169012,
-0.03183031
],
[
0.02466079,
0.16674448,
-0.29667458
],
[
0.05556874,
0.41951903,
0.55000475
],
[
-0.49642602,
-0.44756523,
0.81171566
],
[
-0.89450683,
-0.01220931,
0.16293683
],
[
-0.14208388,
0.28519808,
0.46245273
],
[
-1.00171514,
0.41166746,
1.61565344
],
[
-0.03878883,
-0.22783885,
-0.12135634
],
[
-0.48984769,
0.60521038,
0.65531333
],
[
-0.06017501,
-1.53179128,
0.09854493
],
[
1.01526378,
0.24923694,
-0.24496576
],
[
-0.50801383,
-0.16102304,
-0.00454223
],
[
0.35830535,
0.06961561,
0.06810792
],
[
-0.88270189,
-0.07571837,
0.01387032
],
[
0.13703686,
-0.00387996,
0.39915492
],
[
-0.47465882,
-1.10913997,
0.73683795
],
[
0.07440581,
-0.64060313,
0.09402557
],
[
0.02591478,
-0.71862331,
0.10827575
],
[
-0.17165517,
0.23836284,
0.17129777
],
[
0.28597559,
-0.35376529,
0.33227685
]
] |
[
[
0.05045437747658339,
-0.004285467676198911,
-0.001641702341584936
],
[
-0.004285467676198911,
0.03872347648477184,
0.010112332741386612
],
[
-0.001641702341584936,
0.010112332741386612,
0.03472447055944458
]
] | true
| null | null | null | null | null | 2.162089
| 1.020092
| null |
CO_9097942759909739173481958
|
9097942759909739173481958241130230877367659343820870010977649452423970516026189846491789247439816839360596016530978947138789017330638069275852918123072217
|
9178510388347780833541299831300902480025361140033997284221087634284365885442334729100889298161438388401358276310122277332194570513905446755562620850295318
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25808992,
1.44635294,
8.39349346
],
[
1.05457887,
10.37116213,
6.33552365
],
[
1.99186029,
5.56397431,
3.97930081
],
[
2.18090031,
7.15436561,
0.84561889
],
[
11.20028825,
4.92750539,
10.14144131
],
[
9.10946388,
8.60824442,
4.74443853
],
[
7.5890866,
0.4506406,
8.38528214
],
[
5.86721042,
2.66337219,
6.42267929
],
[
9.65796858,
2.36928412,
0.08642125
],
[
9.59804024,
0.78873922,
5.34393539
],
[
1.45264322,
9.98150453,
9.74281853
],
[
5.79692098,
6.41421316,
4.4756174
],
[
4.61547063,
10.50083179,
5.95639189
],
[
5.94362927,
2.55695349,
10.26024503
],
[
5.17488319,
6.35749505,
9.7567796
],
[
10.87938438,
5.960293,
6.97917981
],
[
7.30228932,
4.84381467,
1.26948459
],
[
4.07341528,
1.04447098,
3.04137304
],
[
8.44679401,
7.85627027,
8.41762937
],
[
10.37510062,
6.00228054,
2.04923687
],
[
2.64233038,
2.09874849,
5.90290599
],
[
4.46193062,
9.90745504,
0.15368332
],
[
0.76271592,
2.59556732,
3.1960895
],
[
9.52090514,
10.34896606,
0.02660031
],
[
2.92682685,
7.50283462,
6.72731528
],
[
2.44377671,
1.2733482,
0.0930479
],
[
2.79161886,
4.20757076,
8.58881005
],
[
3.59746627,
4.13700793,
0.51556675
],
[
7.30779753,
8.12227771,
0.5632151
],
[
7.51427928,
11.12476852,
2.40660978
],
[
3.2206744,
8.865903,
3.39234316
],
[
8.44280046,
3.90478102,
4.70402217
],
[
0.91609301,
5.27649046,
8.29735871
],
[
7.33721584,
7.61200617,
4.98464904
],
[
6.15418592,
0.51637262,
6.66996351
],
[
10.52209271,
10.04179587,
5.38490463
],
[
3.26295493,
8.82551066,
1.3353367
],
[
0.27772956,
4.71174621,
3.07638962
],
[
10.31058981,
2.26070884,
4.22863624
],
[
3.56096903,
6.19176615,
8.21220285
],
[
9.64060695,
7.64625076,
6.54308783
],
[
7.8961333,
9.87295316,
7.94574914
],
[
1.11602208,
6.5458016,
5.85798081
],
[
8.4819879,
8.69606952,
10.37359254
],
[
9.3491411,
1.00025367,
7.34510936
],
[
1.87311118,
8.88782138,
7.74041995
],
[
3.78132268,
6.17488467,
11.23168176
],
[
2.97635614,
0.09243588,
6.5146553
],
[
9.89323226,
4.49127835,
0.31545243
],
[
2.01052221,
3.64948398,
4.76562457
],
[
1.93242071,
4.17707931,
10.4239175
],
[
3.95142161,
2.21643726,
10.72328299
],
[
8.88756386,
0.69021371,
1.23402559
],
[
5.49913404,
3.75191796,
0.71478365
],
[
8.60522328,
9.36617406,
1.58034539
],
[
0.02715331,
10.0519936,
11.29893329
],
[
2.84345359,
5.24408568,
2.1315839
],
[
2.01014856,
8.24874734,
10.3731397
],
[
6.65786117,
4.46907493,
5.51610639
],
[
10.10389903,
7.49853879,
3.35738413
],
[
8.43018251,
10.66536202,
4.18984533
],
[
1.0784636,
0.86348038,
10.02548358
],
[
3.21642967,
10.86822885,
10.31807683
],
[
9.99402312,
6.30237339,
8.89959743
],
[
9.69911128,
4.73163342,
5.89981597
],
[
8.51817336,
6.57817012,
1.22980488
],
[
6.14703958,
9.89721845,
1.31526674
],
[
6.07300062,
5.57539801,
2.74945956
],
[
4.85850729,
7.95181193,
3.59525066
],
[
2.27405652,
9.11511325,
5.21795157
],
[
9.33315907,
0.64226942,
9.91964768
],
[
6.55880803,
6.04502365,
11.19455131
],
[
4.56188015,
8.65956808,
6.62889706
],
[
0.23150148,
10.70254379,
8.25360851
],
[
4.68620532,
4.29520234,
9.66065414
],
[
2.11394629,
1.23533313,
3.80355794
],
[
1.52693686,
2.68422955,
7.74167821
],
[
0.34713801,
6.32215762,
0.52796672
],
[
3.44953077,
0.03411271,
1.38853801
],
[
6.06894124,
1.14959562,
2.36222932
],
[
4.58772263,
1.90354111,
4.91630454
],
[
6.83880373,
6.82441021,
8.4536297
],
[
6.38794991,
0.57496407,
9.90881005
],
[
3.68053216,
6.21882837,
5.09522342
],
[
0.5161867,
0.97038354,
6.06228547
],
[
1.75017377,
7.57651613,
2.88323924
],
[
8.58666865,
4.40205247,
2.80527142
],
[
10.70174427,
3.02348243,
9.65798625
],
[
2.66617705,
2.59571222,
1.68671797
],
[
7.77960445,
3.06662966,
11.21541921
],
[
11.30736917,
2.14675202,
1.34434438
],
[
4.42626429,
10.6480124,
3.93148387
],
[
7.86507175,
2.11984479,
5.31418308
],
[
5.47961685,
8.41840125,
10.58518279
],
[
6.66613401,
2.57120731,
8.28455303
],
[
3.962616,
3.2714411,
7.03010649
]
] |
[
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_1244"
] | 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_3272530060633013722101032
|
3272530060633013722101032914485276946060811847311550091604898584456637418929698404292904870347013385957223750533830634049708418944979868587180348039694337
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.191969
|
[
[
0.14825432,
0.33965346,
0.65465717
],
[
0.57367123,
0.07818973,
0.4656592
],
[
0.38613633,
0.70170735,
-0.12718532
],
[
0.74016954,
-0.45612928,
-0.35043327
],
[
-0.27500038,
-0.48000407,
0.91669967
],
[
-1.38179402,
-0.53995594,
0.06847853
],
[
1.04131143,
0.88424166,
0.79802456
],
[
0.33880883,
-0.36593376,
-0.84439373
],
[
-0.55591875,
1.22136031,
0.08551836
],
[
-0.36484967,
-0.95269635,
-1.19417783
],
[
0.35579104,
0.20436518,
0.45085634
],
[
-0.51263397,
1.22260537,
-1.39714263
],
[
-0.08878801,
-0.91846594,
0.07876386
],
[
0.62180309,
-0.19956207,
1.12072141
],
[
0.22681319,
0.52766056,
0.41582886
],
[
0.86817167,
0.49145912,
-0.82143696
],
[
-0.5015652,
-1.8641647,
0.64741578
],
[
0.30595208,
0.66889528,
-0.56847113
],
[
0.57770482,
0.7045933,
0.84555827
],
[
-0.86707655,
-0.10075408,
0.09027987
],
[
0.45262642,
-0.18815249,
-0.16036995
],
[
0.3273367,
-1.18085135,
0.43590438
],
[
0.92732359,
-0.29171113,
-0.40175579
],
[
-1.10608541,
-1.28492677,
-1.0562244
],
[
-1.00469042,
-0.19248218,
1.06814631
],
[
-0.54343876,
0.33517697,
0.358952
],
[
-0.64082592,
-0.15759845,
0.2565463
],
[
0.75572419,
0.23880528,
0.60581283
],
[
0.27136105,
0.63893683,
-1.7728279
],
[
0.03086406,
-0.76872231,
1.17135147
],
[
0.48420217,
0.15993905,
-0.39241538
],
[
0.29233037,
0.82977858,
-0.88215019
],
[
-0.28798544,
-0.37653104,
-0.95119538
],
[
0.62138536,
0.23240593,
0.06364138
],
[
-1.11332792,
0.20355493,
-0.2548179
],
[
-0.05310618,
-0.09523204,
0.38088074
],
[
0.3033175,
0.44362473,
0.35977143
],
[
0.32726623,
0.22706004,
0.40587924
],
[
-0.54675151,
-0.29072546,
0.53133674
],
[
-0.26140558,
0.17705212,
-0.17220084
],
[
0.99414482,
-0.51095225,
-0.97513957
],
[
-0.09424999,
-0.948112,
-0.00446801
],
[
-0.26430279,
-0.06978301,
-0.15810675
],
[
-0.15122674,
0.25004224,
-0.15271347
],
[
-0.33894724,
0.51694445,
0.78065028
],
[
0.0311571,
0.03615238,
-0.97713525
],
[
0.16988613,
0.21245865,
-0.26668616
],
[
-0.29994441,
0.50147926,
0.70375089
],
[
0.73195384,
0.27522857,
-0.06668768
],
[
0.13764153,
-0.36034479,
-0.08584736
],
[
-0.78796718,
0.10171143,
-0.54613147
],
[
1.06367371,
-0.42119877,
-0.18142872
],
[
0.34665335,
0.64287434,
-0.24523473
],
[
-0.06422329,
0.69861803,
-0.53578686
],
[
-0.03561601,
-0.71260285,
-0.35738486
],
[
-0.6429789,
-0.12099308,
-0.10847788
],
[
-0.09768139,
0.73701673,
0.84460401
],
[
0.10497432,
-0.10488266,
-0.00956155
],
[
0.34783034,
-0.60803279,
0.26063299
],
[
0.19144207,
-0.07854315,
0.20111763
],
[
-0.01619662,
-0.06441932,
-0.24815042
],
[
0.54129411,
0.02715354,
-0.10152977
],
[
0.05405416,
-0.51151927,
-0.35215349
],
[
-0.08114153,
-0.45547347,
0.36520555
],
[
-0.20157884,
-0.1535114,
0.1523547
],
[
1.31643842,
0.6021727,
1.08738094
],
[
-0.33260997,
0.27056814,
0.03029282
],
[
0.1241662,
-0.12160251,
0.49823584
],
[
-0.84292146,
-0.39936993,
-0.16308724
],
[
-0.33527324,
-0.02756152,
-0.71546341
],
[
-0.08577952,
-0.04911364,
-0.38461627
],
[
-1.01981669,
0.47025451,
-0.91639868
],
[
-0.04486378,
0.64007654,
-0.29429877
],
[
0.05498482,
-0.16289848,
-0.18750663
],
[
-0.49031535,
0.68476351,
-0.16920056
],
[
-0.39143201,
0.4195364,
-0.06110335
],
[
0.49794704,
0.093615,
-0.18989662
],
[
0.54441594,
0.37074824,
0.06087476
],
[
-0.2971861,
0.11697811,
0.71706249
],
[
-0.35403912,
0.25720238,
0.47979327
],
[
0.27804897,
0.23526899,
1.32135467
],
[
-0.6347542,
-0.51215945,
0.76925697
],
[
0.53881969,
0.18967613,
-0.64636944
],
[
0.19897933,
1.104011,
0.1812379
],
[
-0.2220702,
0.13392792,
-0.40730764
],
[
0.01797222,
-0.61200127,
0.25883564
],
[
-0.71237151,
-0.22472728,
0.54337341
],
[
-0.34925576,
-0.27652775,
-0.50989837
],
[
-0.39395392,
-0.35532387,
0.23326212
],
[
-0.54755285,
-0.41960199,
-0.48160262
],
[
0.08155815,
0.22912057,
0.70226965
],
[
0.16041149,
-0.30662076,
0.17662888
],
[
0.19978791,
-0.1191512,
0.11435076
],
[
0.52088597,
-0.46198658,
0.00470259
],
[
-0.1477354,
-0.07958874,
-0.42094298
],
[
0.16443719,
-0.39005038,
-0.53471096
]
] |
[
[
0.03386291623885366,
-0.0032309914230399936,
0.002482453356493267
],
[
-0.0032309914230399936,
0.023832043324246217,
0.007342999864849858
],
[
0.002482453356493267,
0.007342999864849858,
0.03630838773003272
]
] | true
| null | null | null | null | null | 2.03613
| 0.869172
| null |
CO_6877440245007516150665701
|
6877440245007516150665701972501952120793422553002476067364338933288214430027055274720454875647643142176323042184329318254822276059616504757993723490337547
|
8864792731156422259890720239213061458491880292107993559320651736428011201096543098269675682451588688051056766545696394862739999698229675101966218390659949
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32596549,
1.45171102,
8.51044502
],
[
1.07366894,
10.31403128,
6.3927789
],
[
1.88999629,
5.5877573,
4.12314294
],
[
2.17397127,
7.0079486,
1.03191354
],
[
10.84699852,
5.39499326,
10.22978247
],
[
9.28509787,
8.72099521,
4.81372497
],
[
7.44683128,
0.13690766,
7.98326185
],
[
5.74665165,
2.53003697,
6.24300801
],
[
9.76126871,
2.49299308,
0.13255178
],
[
9.68329273,
0.77210483,
5.41805615
],
[
1.36531719,
9.95796354,
9.74314324
],
[
6.07671501,
6.34012991,
4.67483623
],
[
4.58596122,
10.26187682,
5.87956054
],
[
6.21687391,
2.82353749,
9.99700415
],
[
5.33864585,
6.43612882,
9.47598766
],
[
10.8874219,
6.09041686,
7.16944886
],
[
7.37062793,
5.02606546,
1.18203881
],
[
3.85847194,
0.92070889,
2.96633855
],
[
8.28537193,
7.91337178,
8.20035679
],
[
10.15703282,
6.08860028,
2.16674358
],
[
2.35124657,
2.1048056,
5.91891906
],
[
4.12733578,
9.5475979,
0.18557091
],
[
0.47937325,
2.80789648,
3.24796253
],
[
9.29432364,
10.66651956,
11.03897368
],
[
2.97562448,
7.60005315,
6.96446919
],
[
3.00338211,
1.20353573,
11.00403901
],
[
2.90955269,
4.20307258,
8.62815486
],
[
3.71417322,
4.14843367,
0.7196293
],
[
7.21085418,
8.17045119,
0.46795737
],
[
7.42032829,
11.08060469,
2.21948038
],
[
3.49288499,
8.38431199,
3.7217204
],
[
8.57475257,
3.88011251,
4.9123196
],
[
1.02366324,
5.52597952,
8.90048668
],
[
7.70065753,
7.41217997,
4.96251993
],
[
5.96315496,
0.27815022,
6.55157208
],
[
10.75390405,
10.22500616,
5.24579055
],
[
3.77716541,
8.13527577,
1.72946652
],
[
0.13421066,
4.84466915,
3.12084304
],
[
10.19008757,
2.42773101,
4.31226657
],
[
3.73657786,
6.07734403,
8.13852486
],
[
9.79624881,
7.80821712,
6.74618329
],
[
7.97337852,
9.70335623,
7.34413457
],
[
1.27944837,
6.37819482,
6.0767132
],
[
8.38164536,
8.58282827,
10.14297341
],
[
9.32941771,
0.81742429,
7.32614664
],
[
1.68933521,
8.66848625,
8.10335317
],
[
3.40815887,
5.95534719,
11.10075055
],
[
2.87660998,
0.02922469,
6.28867947
],
[
9.53756989,
4.74161226,
0.55623508
],
[
1.7052666,
3.74948029,
4.90890362
],
[
2.81419752,
3.30403214,
10.40843295
],
[
4.76114124,
1.64095656,
10.36690811
],
[
8.7326992,
0.78984986,
1.12424983
],
[
5.64409315,
3.83954411,
0.96775916
],
[
8.54883951,
9.60962686,
1.28993931
],
[
11.13422938,
9.95924355,
10.92545396
],
[
2.6007558,
5.03691713,
2.12538064
],
[
2.22574482,
8.60878167,
11.10325506
],
[
6.55302079,
4.44430547,
5.44569141
],
[
10.11054767,
7.67422999,
3.43748009
],
[
8.46609356,
10.70107356,
4.1521424
],
[
1.24317783,
0.85112755,
9.96142857
],
[
3.29041719,
10.7029597,
10.03922735
],
[
9.75046326,
6.38432116,
8.86199895
],
[
9.8444599,
4.77850842,
6.16783225
],
[
8.30176284,
6.82861812,
1.41355117
],
[
6.06445678,
9.68401805,
1.25987124
],
[
6.18950613,
5.94492763,
2.79356131
],
[
5.27327751,
8.49861108,
4.74843707
],
[
2.43629184,
8.9251365,
5.49701235
],
[
9.95174554,
1.0570367,
10.07733894
],
[
6.79310089,
6.13245017,
10.96722488
],
[
4.45939031,
8.84312437,
7.29050965
],
[
0.23413537,
10.74580104,
8.16719904
],
[
5.12884556,
4.34663828,
9.45671587
],
[
1.88870631,
1.40482571,
3.87535319
],
[
1.46909304,
2.82722061,
7.81669003
],
[
0.19023234,
6.40887377,
0.58396517
],
[
3.47949528,
11.17759981,
1.17828964
],
[
5.84487999,
0.8364611,
2.52654497
],
[
4.36516901,
1.93345827,
4.76775781
],
[
6.67392262,
6.87718757,
8.01121084
],
[
7.46758589,
11.17888809,
9.91571553
],
[
3.75772696,
6.27105001,
4.69993141
],
[
0.43889582,
1.07026191,
6.2927674
],
[
1.71894443,
7.42094564,
3.07027903
],
[
8.76634593,
4.68179563,
3.06313246
],
[
10.86196497,
3.4295698,
9.95520593
],
[
3.23654178,
2.31901717,
1.49341544
],
[
7.83921635,
3.20401441,
11.17611167
],
[
11.2504018,
2.30420695,
1.4383426
],
[
3.80228609,
10.42818999,
3.8652563
],
[
7.80184515,
2.09807381,
5.39631927
],
[
5.29306378,
8.25138543,
10.44148703
],
[
6.69975094,
2.25619877,
8.11806629
],
[
3.94738784,
3.16713253,
7.13464992
]
] |
[
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_5069"
] | 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_3275820778989772316897065
|
3275820778989772316897065097297798819006577549265243701631585902475977640116240339926289525623803743029591566004898429887030410798315926154234168826006617
| 2025-04-16T21:23:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.559576
|
[
[
-1.07293231,
-0.2848009,
0.0697646
],
[
-1.00704746,
0.2610666,
0.62794697
],
[
-0.53332818,
-0.30122473,
-0.78403158
],
[
-0.32814014,
0.45061946,
0.08683569
],
[
-0.21744696,
-0.14618698,
0.10477819
],
[
1.25891365,
0.49928327,
-0.16261691
],
[
-0.14058618,
0.41035823,
0.12873723
],
[
0.5904823,
0.61057467,
-0.28207693
],
[
-0.22668929,
0.30959658,
0.40078119
],
[
-0.14850636,
-1.06780349,
0.63092212
],
[
1.29755395,
-0.45667711,
-0.40728943
],
[
0.19009011,
-0.0849929,
-0.19998789
],
[
-0.64077038,
0.60715085,
0.99162189
],
[
-0.26974339,
0.01536974,
0.70286537
],
[
-0.57954426,
-1.49747838,
1.15608921
],
[
-1.36781622,
-0.45721008,
0.37588037
],
[
-0.42041338,
-0.28896962,
0.06505243
],
[
0.98728477,
1.63347436,
0.01670066
],
[
2.69110182,
0.31589412,
-0.70720267
],
[
0.64913535,
0.46418932,
0.97504611
],
[
-0.1059786,
-0.70970119,
0.11926186
],
[
-0.87158999,
0.23793716,
-0.25733528
],
[
0.26728047,
0.00907534,
0.68234445
],
[
-0.24788209,
0.60486285,
0.02424745
],
[
-0.08995709,
1.03527149,
1.02767653
],
[
0.68724601,
-0.41490906,
-0.45244035
],
[
-0.85944137,
-0.34775764,
0.5744793
],
[
-0.80803829,
0.5220643,
0.2690143
],
[
-1.13823279,
1.12279034,
0.5142357
],
[
0.42621146,
-0.36446951,
-0.64882512
],
[
-0.68978905,
-1.37376157,
-1.65213347
],
[
-0.20065875,
0.28176763,
1.87829079
],
[
0.1338808,
-0.3439217,
1.0386474
],
[
-0.22586885,
-0.52587273,
-0.07965832
],
[
-0.31991318,
0.43848488,
-0.10175249
],
[
-0.0581308,
-0.31035831,
0.30601145
],
[
0.45548328,
-0.00510722,
1.35068312
],
[
-0.10074589,
0.32434829,
-0.02987945
],
[
0.05401562,
0.75231478,
-0.57600206
],
[
0.63460287,
0.30478266,
-0.19425742
],
[
-1.006595,
1.21831909,
0.11452963
],
[
0.22808659,
-1.12209351,
0.43103455
],
[
1.26174354,
0.2220831,
-1.084731
],
[
0.18312998,
0.07601888,
-1.02374107
],
[
0.86611264,
-0.78562261,
-0.39449378
],
[
0.03801183,
0.3684147,
-0.55368305
],
[
0.07495547,
-0.49992006,
-0.42971437
],
[
0.97462866,
-0.51672682,
-0.89523966
],
[
-0.50964828,
-0.97680854,
-0.35725961
],
[
-0.33995404,
-0.3827214,
0.02664416
],
[
0.51163282,
0.03163481,
-0.62937135
],
[
0.26656781,
0.20916071,
-0.21294584
],
[
-0.1149323,
-0.25645664,
-0.31241847
],
[
0.18166049,
-0.35517926,
0.35814981
],
[
0.09321946,
0.17799228,
0.44072813
],
[
-0.24283631,
0.04787449,
0.47055496
],
[
0.07785758,
0.26656899,
0.22979649
],
[
-0.16489018,
-0.70916982,
0.45521092
],
[
-0.78755287,
-0.43416395,
-0.41948715
],
[
-0.61410992,
-0.30388139,
-0.31133564
],
[
-0.3769783,
0.65258497,
-0.24905059
],
[
0.56037019,
-0.36799588,
0.78930173
],
[
-0.57845205,
0.20561354,
0.11524216
],
[
0.19703114,
0.11894843,
0.77337035
],
[
0.24359077,
-1.10434075,
-1.32892585
],
[
0.74109361,
-0.56029017,
0.67229856
],
[
0.0469364,
0.11095906,
0.20066872
],
[
0.0468885,
0.34290088,
-0.00953648
],
[
-0.25628235,
0.11643946,
-0.14243445
],
[
-0.27502267,
-0.17286417,
1.05641252
],
[
-0.50964627,
0.37621011,
0.08026213
],
[
-0.53519152,
0.16437424,
-0.00668538
],
[
0.13604804,
0.06903158,
-0.10229307
],
[
0.6586336,
0.31425234,
0.73441603
],
[
-1.1357862,
0.06160596,
-0.14619772
],
[
-1.06263826,
0.09590604,
-0.13049968
],
[
0.4406031,
0.43200041,
-0.13178308
],
[
-0.1467439,
0.22646577,
-0.39460401
],
[
-0.13804726,
-0.19219709,
-0.45664566
],
[
-0.2581822,
0.24327107,
0.04976524
],
[
1.1558066,
0.0910489,
0.33862396
],
[
0.20996076,
0.27122411,
-1.08535304
],
[
-0.25032351,
-0.23610552,
-0.13009679
],
[
0.07077379,
0.15003064,
0.81491282
],
[
0.71946284,
0.55079583,
-0.34907001
],
[
0.76715254,
0.48438902,
-0.51106389
],
[
-0.11825793,
0.54670397,
-1.21450392
],
[
0.01287759,
0.10587304,
-0.08896495
],
[
0.16449987,
-0.31369124,
0.47716485
],
[
0.62244701,
-0.68828632,
-0.20861887
],
[
-0.57478481,
-0.38616129,
-1.60711157
],
[
0.31439984,
-0.61812104,
0.360493
],
[
-0.43693405,
-0.21048022,
-0.43216025
],
[
0.75963618,
0.7076804,
-0.30417316
],
[
0.0106659,
0.18052881,
-0.48037949
],
[
0.08565143,
-0.24146972,
-0.40866064
]
] |
[
[
0.04939414689529341,
-0.0032466050636806303,
-0.0019175810956883988
],
[
-0.0032466050636806303,
0.04335809783899701,
0.005349633223158814
],
[
-0.0019175810956883988,
0.005349633223158814,
0.0332680418113863
]
] | true
| null | null | null | null | null | 2.800349
| 0.924308
| null |
CO_5694004561459028283664728
|
5694004561459028283664728777375498384437317797665265612539357603176916271547967886013671946067551931099954723255277922634071281673553990399359472251753782
|
5749557335890699030580692268186552953389357311796750383570313793956261200569963365189040245089586657525395563028489246498541804263835963513457112295889970
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04110497,
1.50057832,
8.29264448
],
[
1.14764796,
10.25571015,
6.24718057
],
[
2.05244495,
5.68281178,
3.95944894
],
[
2.2010055,
7.2742744,
0.71339544
],
[
11.24991259,
5.09771229,
10.14856001
],
[
9.08926907,
8.41073862,
4.80207989
],
[
7.80531664,
0.4163388,
8.35358636
],
[
5.89215549,
2.46163616,
6.43677619
],
[
9.71991573,
2.37166015,
0.06368363
],
[
9.80934135,
0.7589706,
5.35538594
],
[
1.24037648,
9.93428953,
9.61675813
],
[
5.81748129,
6.32551717,
4.45922875
],
[
4.53139267,
10.56771364,
6.00485586
],
[
5.85406747,
2.5266517,
10.35439201
],
[
5.04731664,
6.62633952,
9.69090936
],
[
10.9183756,
6.12924844,
7.03989137
],
[
7.21969089,
4.76048764,
1.26598422
],
[
4.01301075,
1.08491431,
3.07929146
],
[
8.22497341,
7.90278397,
8.43866891
],
[
10.20248244,
5.81207086,
2.06399826
],
[
2.53686597,
2.22647014,
5.97650604
],
[
4.70664474,
10.22679305,
0.06518616
],
[
0.87176297,
2.70526479,
3.07761548
],
[
9.39396398,
10.25460382,
0.01111395
],
[
2.8964623,
7.42950648,
6.57231773
],
[
2.22192427,
1.25715589,
0.14522763
],
[
2.94058512,
4.26738795,
8.61604346
],
[
3.54897579,
4.21171703,
0.55575561
],
[
7.22836321,
7.95586473,
0.55543045
],
[
7.49798761,
10.97532823,
2.50752912
],
[
3.47464283,
8.88998249,
3.27370146
],
[
8.62106426,
3.84526021,
4.8341798
],
[
0.93192855,
5.20663403,
8.25709745
],
[
7.37133127,
7.49348026,
4.95163586
],
[
6.07205268,
0.31978009,
6.76815446
],
[
10.72354606,
10.19496087,
5.19260159
],
[
3.27765785,
8.95207602,
1.18608278
],
[
0.29448291,
4.67002808,
3.10084627
],
[
10.50221082,
2.10727159,
4.15012313
],
[
3.46714255,
6.22543599,
8.18027085
],
[
9.63691227,
7.68486164,
6.67059366
],
[
7.8694215,
9.8411783,
7.89939009
],
[
1.14102482,
6.50686918,
5.83766794
],
[
8.35157593,
8.63678311,
10.39355181
],
[
9.31323028,
1.28065825,
7.42621445
],
[
1.67245362,
8.72734282,
7.61623515
],
[
3.74455341,
6.2577933,
0.01943958
],
[
2.82313178,
0.13360815,
6.7460428
],
[
10.06014827,
4.39614615,
0.47810729
],
[
2.0743861,
3.78487019,
4.81670317
],
[
1.83754648,
4.34915446,
10.56185683
],
[
3.61708305,
2.34380339,
10.59914227
],
[
8.92271685,
0.58411404,
1.31438474
],
[
5.45563876,
3.70522208,
0.76686367
],
[
8.58406048,
9.25482202,
1.5292848
],
[
11.22889628,
9.85651613,
11.05751948
],
[
2.8570375,
5.12535651,
2.19409561
],
[
1.86983343,
8.18887327,
10.31024981
],
[
6.78947883,
4.32107077,
5.62322344
],
[
10.12355818,
7.25893498,
3.59415124
],
[
8.3673819,
10.35269269,
4.23348654
],
[
0.82184904,
0.90110367,
10.01332131
],
[
2.99069595,
10.80539278,
10.32313854
],
[
9.94386051,
6.36763489,
8.92079264
],
[
9.66341367,
4.85974697,
6.26325245
],
[
8.37361112,
6.53821646,
1.3554121
],
[
6.18668451,
9.72443248,
1.40349166
],
[
6.16714862,
5.25404254,
2.89590307
],
[
5.10516136,
7.88591008,
3.45758698
],
[
2.43515787,
9.15658178,
5.01163025
],
[
9.06890998,
0.46176418,
9.98960301
],
[
6.54397878,
6.11037273,
11.17960117
],
[
4.49879959,
8.73059564,
6.66941334
],
[
0.08548192,
10.675619,
8.03550264
],
[
4.83405959,
4.43374225,
9.64399437
],
[
2.18911684,
1.29869682,
4.03893027
],
[
1.65825701,
2.65066066,
7.85812436
],
[
0.27985068,
6.34692424,
0.60289538
],
[
3.55070638,
0.17081859,
1.39146251
],
[
6.06144504,
0.94981292,
2.78395
],
[
4.41849573,
1.82903096,
5.10841011
],
[
6.66176601,
6.85654932,
8.59858269
],
[
5.87287826,
0.53029097,
10.63973356
],
[
3.76547773,
6.21916282,
5.00195425
],
[
0.35965468,
1.04400443,
6.25233801
],
[
1.90515195,
7.46719887,
2.93329388
],
[
8.76765755,
4.34730332,
2.93502186
],
[
10.55842216,
3.0397912,
9.67117102
],
[
2.69673217,
2.58776013,
1.73896307
],
[
7.72243168,
3.10621138,
11.29757058
],
[
0.18011743,
2.0212948,
1.36109025
],
[
4.27444049,
10.65549806,
3.98540347
],
[
8.04691648,
2.01929185,
5.38991932
],
[
5.27088165,
8.41157395,
10.62220855
],
[
6.60341293,
2.21601546,
8.46075893
],
[
4.08832168,
3.25255134,
7.20119789
]
] |
[
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_726"
] | 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_3280234892421077663009306
|
3280234892421077663009306159252258152407881856335401277089919436064010529452541409132515272762871762177803343364032509082623692600356698458918623376785211
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.680632
|
[
[
0.10109542,
-0.40241369,
0.63334599
],
[
0.29090348,
-0.09319785,
-0.38798155
],
[
0.14814349,
-0.20568984,
0.23632673
],
[
-1.45532174,
1.66448824,
0.53031908
],
[
0.6448773,
-0.19687275,
-0.02860734
],
[
-0.26073862,
0.28816902,
-1.04490234
],
[
0.09399436,
0.43787895,
0.23732014
],
[
-0.65131503,
-0.13410579,
0.22095906
],
[
-0.22816933,
0.70030796,
-0.12659497
],
[
0.90346583,
-0.4850402,
-1.98286189
],
[
0.40325053,
-0.36238558,
0.7398306
],
[
0.59793558,
-0.76795232,
0.13448171
],
[
-0.34703217,
1.13624461,
-0.20367523
],
[
-1.07806942,
1.35248696,
0.74764003
],
[
-1.12651464,
-0.81318022,
-0.77122372
],
[
1.27552133,
-0.83574546,
-0.02593277
],
[
-1.33790816,
-0.8835598,
-0.58653008
],
[
-0.64296173,
0.17939655,
-1.10305411
],
[
0.433572,
-1.77502212,
-0.55560291
],
[
1.50356996,
-0.13803208,
0.16402715
],
[
-0.11853504,
0.20185823,
-0.40761811
],
[
-1.43321018,
0.59632498,
-0.2247554
],
[
0.98564647,
-0.41677932,
1.11715891
],
[
-0.45351625,
0.15039834,
-0.07861375
],
[
0.14824551,
-0.71336537,
0.16458222
],
[
0.06006661,
-1.24584666,
0.98959751
],
[
0.19968143,
0.67545491,
0.44442909
],
[
0.54261288,
-1.30366692,
-0.22496105
],
[
-0.28216343,
-0.77656532,
0.80574444
],
[
0.04941699,
-0.12907159,
0.87947735
],
[
-0.27484046,
0.21444833,
0.23456766
],
[
-0.41137639,
-0.40633435,
-0.84104731
],
[
-0.26649195,
-0.14450604,
0.35158584
],
[
0.6501894,
0.0359279,
-0.03097004
],
[
0.76742559,
0.25683048,
0.6053259
],
[
-1.03710635,
-0.45532352,
-0.29060165
],
[
-0.91519431,
-1.11770116,
0.60128094
],
[
-1.23520048,
0.04877293,
-0.44128789
],
[
-0.38804561,
0.25945656,
0.77532677
],
[
-0.37060193,
0.46623105,
-1.08727383
],
[
-0.12881035,
-0.18409726,
1.02540886
],
[
-0.67804969,
1.1666514,
-0.0853374
],
[
-0.6889051,
0.76338268,
-0.01230848
],
[
0.70140071,
0.90734356,
-1.12401526
],
[
-0.21181206,
0.53108748,
1.41383985
],
[
0.07921418,
-0.59376689,
0.39909682
],
[
1.3941135,
-1.16831332,
-0.77448502
],
[
-0.07336655,
-0.14910825,
0.51661186
],
[
-0.18095541,
-0.09004114,
0.27859153
],
[
-0.20858885,
0.77541982,
-0.26188408
],
[
-0.19727621,
0.05223199,
0.57806572
],
[
0.76391456,
0.18233092,
-0.46887474
],
[
0.4284734,
-0.93839599,
-0.45345678
],
[
0.30599702,
-0.04721481,
-0.52526063
],
[
0.78266458,
0.92742412,
-0.03092758
],
[
-0.52450548,
-0.06149015,
0.17447592
],
[
0.33562151,
-0.2083998,
-0.5965307
],
[
0.12936527,
0.70951429,
-0.43481613
],
[
0.18347169,
-0.20168569,
0.28514874
],
[
-0.84175203,
-0.12227471,
-0.45313205
],
[
0.52486304,
-0.08850132,
0.0842361
],
[
-0.32090246,
0.08240109,
-0.64787774
],
[
0.62192097,
-0.07220028,
0.56009367
],
[
-0.3821545,
0.00819224,
0.56287563
],
[
0.29348828,
0.54965628,
-0.03365854
],
[
0.31385683,
-0.63112805,
0.24340442
],
[
-0.37341794,
0.0784002,
-0.29001851
],
[
-0.41651517,
0.66150742,
0.88306322
],
[
-0.08460378,
0.85913843,
-0.78246634
],
[
0.38705671,
-0.60606013,
0.17360764
],
[
-0.16029577,
0.06734746,
0.18395411
],
[
1.30208458,
0.30155958,
1.29160393
],
[
-0.55199386,
-1.16781485,
0.42066205
],
[
0.33039392,
-0.55323118,
0.13764974
],
[
-0.64160804,
0.34032997,
-0.08547128
],
[
0.471871,
-0.31223024,
0.14333158
],
[
0.00788334,
0.65987832,
-0.22354395
],
[
-0.3907858,
-0.46495123,
0.51799321
],
[
-0.1684368,
1.11647165,
0.14065351
],
[
-0.56363725,
-0.05943313,
-0.03590444
],
[
0.05760442,
0.29937372,
0.34475579
],
[
0.25912048,
0.03347854,
-0.03618179
],
[
-0.11513028,
-0.58731118,
-0.45524365
],
[
0.41444236,
0.40992289,
-0.05450776
],
[
-0.14435912,
0.56791834,
0.04646258
],
[
0.12524288,
-0.57696767,
-0.26443915
],
[
0.00909409,
-0.07542761,
0.20426779
],
[
0.07999616,
-0.02051989,
-0.2031999
],
[
0.04499,
0.81734868,
-0.5111436
],
[
0.48925884,
-0.30972983,
-0.683209
],
[
-0.55558088,
1.01061388,
-0.13068029
],
[
-0.03484623,
0.39045279,
-0.52866284
],
[
0.81881322,
0.63146906,
-0.0789498
],
[
1.14767336,
0.09916645,
-0.16387505
],
[
-0.00038758,
-0.21143707,
-0.20678055
],
[
0.35099043,
-0.28286379,
-0.18476928
]
] |
[
[
0.059497548255573705,
-0.0022592439329145904,
0.0018287646455214085
],
[
-0.0022592439329145904,
0.04184549741246606,
0.0029946475236945365
],
[
0.0018287646455214085,
0.0029946475236945365,
0.03974818234970964
]
] | true
| null | null | null | null | null | 2.273702
| 0.94326
| null |
CO_1165927433850809755849499
|
11659274338508097558494996598223145925879101117483569563423726095152457927504378478773066426368761563797699382538395001201261581344025475666637092251450172
|
1292566707907017470543619592836812860064790759771958322181359436471140914297425308659008081184242790992714619719729764288168546630296062526589549674961956
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27292416,
1.48866394,
8.3374575
],
[
1.0498089,
10.38099108,
6.32637538
],
[
2.02001842,
5.59308695,
4.05598782
],
[
2.24049805,
7.11036321,
0.80203762
],
[
11.23851586,
5.0544998,
10.14480732
],
[
9.15590382,
8.49979796,
4.81119644
],
[
7.5522812,
0.37624205,
8.39096958
],
[
5.92646874,
2.5970311,
6.35536793
],
[
9.76446953,
2.28636279,
0.0542758
],
[
9.57901622,
0.6876274,
5.37288375
],
[
1.37368542,
9.82700786,
9.60483956
],
[
5.75000305,
6.42976773,
4.4530631
],
[
4.59032673,
10.52502185,
6.0245004
],
[
6.01718638,
2.54858764,
10.31388989
],
[
5.20843214,
6.49460426,
9.70209729
],
[
10.8013896,
6.03334583,
6.96393579
],
[
7.31245374,
4.86576318,
1.29286833
],
[
4.13468787,
1.10773724,
3.13030763
],
[
8.43832495,
7.97502822,
8.49463825
],
[
10.18760969,
5.89600482,
2.11490431
],
[
2.48224518,
2.09806203,
5.96016747
],
[
4.62942761,
10.04848711,
0.11804157
],
[
0.7442841,
2.57831162,
3.00460774
],
[
9.51155316,
10.34321734,
11.30960947
],
[
2.95745358,
7.53232963,
6.66882625
],
[
2.33328413,
1.25755186,
0.11397812
],
[
2.84028245,
4.21237131,
8.52556283
],
[
3.59171346,
4.27343952,
0.62598172
],
[
7.20393081,
8.10192678,
0.51765682
],
[
7.53007018,
11.07678855,
2.37141759
],
[
3.26347756,
8.98269606,
3.22073377
],
[
8.5044058,
3.84994781,
4.83487067
],
[
0.90896695,
5.15844333,
8.22088106
],
[
7.31926632,
7.63198198,
4.81199517
],
[
6.0074228,
0.34435027,
6.87134719
],
[
10.60756941,
10.14828244,
5.36479729
],
[
3.54897522,
8.78263805,
1.16855982
],
[
0.39847198,
4.68456729,
3.06600076
],
[
10.30917861,
2.03642508,
3.96595901
],
[
3.57948389,
6.2434101,
8.29677659
],
[
9.59576628,
7.68679639,
6.57160499
],
[
8.09053582,
9.79493866,
8.03006525
],
[
1.22321312,
6.39889595,
5.87971213
],
[
8.47820553,
8.60308291,
10.46709669
],
[
9.22965354,
0.96759658,
7.26364558
],
[
1.7905711,
8.94291007,
7.66047682
],
[
3.70039252,
6.23337302,
11.259892
],
[
2.9028976,
0.11912298,
6.51704482
],
[
10.06967099,
4.31208383,
0.4661349
],
[
2.00437502,
3.64560349,
4.76712857
],
[
1.94886192,
4.20888193,
10.41596642
],
[
3.87839937,
2.22837849,
10.78443118
],
[
8.8854271,
0.72159316,
1.25594012
],
[
5.47007125,
3.80434965,
0.97251236
],
[
8.56057375,
9.3380591,
1.54579014
],
[
0.02207438,
9.9906212,
11.1229882
],
[
2.84506874,
5.30609208,
2.1944176
],
[
1.73741205,
8.04509435,
10.44153631
],
[
6.62818998,
4.41342768,
5.41433461
],
[
10.21852803,
7.26592441,
3.70144458
],
[
8.28657513,
10.63542685,
4.21771104
],
[
0.97991656,
1.00364597,
10.02669687
],
[
3.0258912,
10.76648427,
10.24905506
],
[
10.07107653,
6.39768414,
8.85508962
],
[
9.72698854,
4.54240816,
6.18257041
],
[
8.45736086,
6.67748055,
1.30206521
],
[
6.21979444,
9.80005554,
1.36661046
],
[
6.24263425,
5.55877586,
2.77041538
],
[
4.69957385,
7.82109315,
3.65994081
],
[
2.27833909,
9.22224367,
5.08719416
],
[
9.2924827,
0.59737279,
9.96801897
],
[
6.52503408,
6.10658175,
11.11763408
],
[
4.62436081,
8.71639269,
6.62814477
],
[
0.13850104,
10.77375218,
8.17683573
],
[
4.88655076,
4.32463289,
9.64159103
],
[
1.97154697,
1.23345311,
3.98992985
],
[
1.6745957,
2.52614549,
7.86479882
],
[
0.27568899,
6.32106477,
0.50063633
],
[
3.52987258,
11.23819874,
1.48850011
],
[
6.09192595,
1.07721599,
2.60917921
],
[
4.5239538,
1.80946584,
5.01785969
],
[
6.75567689,
7.05857833,
8.47795515
],
[
6.39169806,
0.5668784,
10.17476492
],
[
3.71511448,
6.08031747,
5.24551411
],
[
0.36617517,
1.05684433,
6.22872507
],
[
1.85065839,
7.58485932,
2.88938711
],
[
8.77012513,
4.52829891,
2.90909214
],
[
10.52937829,
3.0874791,
9.61643422
],
[
2.79940566,
2.45896885,
1.88776992
],
[
7.72488045,
3.06710177,
0.08771848
],
[
0.29216397,
1.732845,
1.19121439
],
[
4.42225114,
10.57601797,
4.051047
],
[
7.73351821,
2.03350466,
5.3266977
],
[
5.31978736,
8.40223976,
10.56810847
],
[
6.70710823,
2.46025747,
8.32252538
],
[
4.00314747,
3.26114344,
7.07667933
]
] |
[
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_1169"
] | 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_3767855088879580890941186
|
3767855088879580890941186896541359065787784803138977871559147701357025482757669733218474090510382185654652843109531288021512002702237897531175159642306521
| 2025-04-16T21:28:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.542133
|
[
[
0.47781223,
-0.48080896,
1.15881906
],
[
-0.47502317,
0.51189935,
0.01207003
],
[
0.22412821,
-0.33037059,
-0.7609707
],
[
0.09205697,
0.45671,
0.77325218
],
[
0.45406599,
-0.31584348,
0.76094705
],
[
0.20668602,
0.19363418,
0.57360355
],
[
-0.56111946,
-0.94007863,
-0.30481385
],
[
0.1774309,
0.71108653,
-0.51681881
],
[
0.01390623,
-1.60002847,
-0.31181972
],
[
0.5907506,
-0.87520329,
0.40452064
],
[
-0.28964314,
0.59185033,
0.59426654
],
[
-1.72319716,
-1.36788382,
-0.70607723
],
[
-0.26332156,
-0.03917095,
-0.30269159
],
[
0.61963641,
1.9734602,
0.39708006
],
[
0.65621116,
0.11748357,
-1.17140753
],
[
0.1455484,
0.87028154,
1.52677622
],
[
-0.55166197,
1.02970935,
-0.25759825
],
[
0.5075769,
-0.55296485,
1.36378506
],
[
-0.46033627,
0.21238921,
0.72408447
],
[
0.25732785,
0.17561246,
-0.98278954
],
[
-1.03930461,
1.06558181,
-0.42290541
],
[
0.44710078,
-0.55914188,
-0.24572133
],
[
-0.61212184,
1.21929079,
-0.05310161
],
[
0.31664103,
-0.29337014,
1.23060615
],
[
0.71371557,
-0.22192612,
-0.06731496
],
[
-2.07574492,
-0.4067897,
1.02552294
],
[
0.87068351,
-0.30152262,
1.8642911
],
[
0.84959326,
-0.72748126,
0.87784708
],
[
-0.56656411,
-0.45848721,
1.55039677
],
[
1.27864742,
0.03317766,
-1.19811917
],
[
-0.20012296,
0.38841019,
-1.14567711
],
[
-0.53201703,
-0.02871048,
-1.30493288
],
[
0.17207417,
0.36439353,
-0.74135595
],
[
1.40376785,
0.93033544,
0.61340873
],
[
-0.4624664,
1.02104058,
-0.15970325
],
[
-0.79840076,
-0.28042102,
-0.31775537
],
[
-0.54566102,
0.10085531,
0.00561814
],
[
-0.73240189,
-0.16133737,
-0.24361533
],
[
0.19717345,
-0.17120638,
0.03480489
],
[
0.26209176,
0.04589906,
-0.21871419
],
[
-0.23027041,
0.31547782,
-0.62907838
],
[
0.13123333,
0.251612,
-0.04518107
],
[
0.26821735,
-0.41295126,
-0.32388579
],
[
-0.11347489,
-1.22051132,
-1.73168822
],
[
1.13265023,
0.44715822,
-1.30872502
],
[
0.01033495,
0.19933045,
-0.45836774
],
[
0.13691256,
0.17854543,
-0.85411522
],
[
0.77788982,
-0.25022445,
0.75162475
],
[
0.30606696,
-0.39419638,
-0.00879901
],
[
-0.05056181,
-1.18529751,
0.79905865
],
[
0.19731115,
0.22173938,
-1.35471514
],
[
-0.19118364,
-1.16014564,
-0.33163616
],
[
0.25376921,
-0.59247877,
0.18564577
],
[
-0.39894344,
-0.11111364,
0.19390334
],
[
0.35001262,
1.04450904,
-0.54710046
],
[
-0.36929904,
0.28340806,
0.15830459
],
[
0.09892627,
-0.02130775,
-1.19833725
],
[
-0.02421246,
0.21279549,
0.4552126
],
[
-0.00557366,
-0.38500071,
0.74797298
],
[
0.47783675,
0.15050726,
0.06493546
],
[
0.52397298,
0.10059082,
0.67996878
],
[
0.46834057,
0.05504495,
-0.04605134
],
[
-0.01924467,
0.13471633,
-0.27340137
],
[
-0.99895138,
0.67600952,
-0.48067108
],
[
0.244774,
-0.38652168,
0.7477673
],
[
0.3119879,
-0.3767755,
0.23024316
],
[
-1.01645368,
-0.31586463,
-0.384773
],
[
0.57944826,
-0.26738333,
0.00582041
],
[
0.48354538,
1.60597399,
0.15204551
],
[
0.07236104,
-0.87508499,
-0.47052927
],
[
-0.498991,
1.33897102,
-0.21999856
],
[
-0.74978314,
1.51193147,
-1.37881914
],
[
0.13984629,
-0.33137389,
0.5722327
],
[
-0.00416072,
0.05976074,
0.16099263
],
[
-0.25855705,
-1.27022955,
0.01205813
],
[
1.20838878,
-0.28407254,
-0.07804716
],
[
0.06401764,
-0.04635386,
-0.70427118
],
[
-0.00263908,
0.04121631,
-0.10582467
],
[
-0.17118818,
0.11563822,
-0.33677465
],
[
-1.50674003,
0.38853352,
-0.05233222
],
[
0.02319279,
0.03799496,
0.30578083
],
[
-0.26458667,
0.2547013,
0.84531606
],
[
0.58166703,
-0.09106366,
0.49049604
],
[
-1.53652881,
-0.55296949,
0.09897186
],
[
-0.983232,
0.68917232,
-0.12216532
],
[
0.76226184,
0.5175073,
-0.64366157
],
[
0.03149406,
-0.51487784,
0.47659686
],
[
-0.41892883,
-0.26121349,
0.58533419
],
[
-0.32406275,
-1.39428882,
0.43436602
],
[
-0.00086114,
0.42691211,
-0.05547519
],
[
0.12896898,
-0.17163748,
0.33477073
],
[
0.54858716,
0.75076374,
0.33925116
],
[
-0.05390493,
-0.40174689,
0.47318778
],
[
0.6442137,
0.22875818,
0.5720081
],
[
-0.2040548,
-0.49300575,
-0.61541737
],
[
0.45213343,
-0.43877229,
-0.24448897
]
] |
[
[
0.025300804233280696,
-0.009973686410441473,
0.0006455046257531809
],
[
-0.009973686410441473,
0.016755592368209397,
0.006089191836495934
],
[
0.0006455046257531809,
0.006089191836495934,
0.026514402075589194
]
] | true
| null | null | null | null | null | 2.350722
| 1.028877
| null |
CO_3916994727017995689619441
|
39169947270179956896194410417344489602972924034377381496330859703712912090939568429636877390751781893018050653518914295231390197104796091430838381557233
|
9551263374613124404086989258983801225670584858617660780102782366852640803299638565692884449989771935119895664360422632060172121612980222034534264641677635
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32113366,
1.49962619,
8.51749098
],
[
1.02161271,
10.33730716,
6.43586348
],
[
1.97547855,
5.65949749,
4.25171692
],
[
2.19838124,
7.01388801,
1.10525029
],
[
10.86617933,
5.29540786,
10.22339668
],
[
9.1239154,
8.66071373,
4.81252087
],
[
7.54441328,
0.26167423,
7.92652947
],
[
5.79084732,
2.42052337,
6.1518799
],
[
9.74258322,
2.57006167,
0.12353777
],
[
9.65757658,
0.79124883,
5.42717054
],
[
1.39394594,
9.95904121,
9.78626714
],
[
6.00719994,
6.48963399,
4.54427527
],
[
4.55324647,
10.27089854,
5.81724926
],
[
6.27380762,
2.84740138,
9.93696036
],
[
5.27390936,
6.42571923,
9.67908958
],
[
10.87656072,
5.93705144,
7.01884593
],
[
7.36192389,
4.90307967,
1.25607652
],
[
3.88832825,
1.01457581,
2.85462804
],
[
8.40850919,
7.89987183,
8.19257373
],
[
10.12715011,
6.04069248,
2.26742284
],
[
2.49959175,
2.0177141,
5.90612959
],
[
4.17044756,
9.50347474,
0.33288419
],
[
0.56599639,
2.80967227,
3.29949964
],
[
9.21086121,
10.62867954,
10.90592295
],
[
2.76932887,
7.63560642,
7.09912283
],
[
3.18213761,
1.25487264,
10.9333783
],
[
2.77951267,
4.20167146,
8.50790992
],
[
3.71703597,
4.30136256,
0.7658925
],
[
7.33039556,
8.18121936,
0.29441663
],
[
7.4031596,
10.97152581,
2.29812819
],
[
3.36838626,
8.40304552,
3.84319234
],
[
8.5134674,
3.85663485,
4.81274927
],
[
0.94835549,
5.22630916,
8.73259372
],
[
7.65534012,
7.3289473,
4.92645332
],
[
5.95564528,
0.18468188,
6.55391831
],
[
10.61116825,
10.23842771,
5.41501337
],
[
3.79443267,
8.19176344,
1.88079579
],
[
0.21553146,
4.92317603,
3.34314719
],
[
10.15438249,
2.38473242,
4.29852949
],
[
3.52384854,
6.18461924,
8.3135509
],
[
9.86775448,
7.63471637,
6.67922054
],
[
8.0110972,
9.64840621,
7.34373894
],
[
1.25118533,
6.42317405,
6.12982919
],
[
8.42438439,
8.83550706,
10.10516964
],
[
9.3333579,
0.99922563,
7.49065444
],
[
1.5220272,
8.66283519,
8.17258319
],
[
3.55607534,
6.10578539,
11.25218609
],
[
2.8102,
0.05317355,
6.29063597
],
[
9.55675162,
4.75282116,
0.44714102
],
[
1.93244031,
3.74090382,
4.79378813
],
[
2.73863678,
3.40735436,
10.4725189
],
[
4.99737235,
1.65212727,
10.54210466
],
[
8.6457066,
0.81450126,
1.08502205
],
[
5.63903508,
3.9408457,
0.7915349
],
[
8.58266139,
9.4717904,
1.25534124
],
[
11.04378636,
9.74298451,
10.73696501
],
[
2.83495326,
5.20640744,
2.39049519
],
[
2.29445697,
8.53944221,
11.09793176
],
[
6.55263524,
4.35452013,
5.19431586
],
[
10.00369391,
7.57570278,
3.51715335
],
[
8.33816152,
10.50094769,
4.06412436
],
[
1.40208849,
0.86155572,
9.93208254
],
[
3.40626253,
10.64943856,
10.14391093
],
[
9.8885126,
6.28174386,
8.8697691
],
[
9.73789618,
4.83991799,
5.91898024
],
[
8.39830138,
6.84690583,
1.40656151
],
[
6.15317441,
9.7117767,
1.24082196
],
[
6.08604886,
5.96809996,
2.70329424
],
[
5.2079222,
8.43211556,
4.67177861
],
[
2.2314718,
8.97619131,
5.52516561
],
[
10.18547463,
0.91806673,
10.22369884
],
[
6.79555997,
6.03827758,
11.05643479
],
[
4.25845596,
8.95698183,
7.18517666
],
[
0.26034108,
10.79541824,
8.20404818
],
[
5.13761305,
4.44146628,
9.40883152
],
[
1.81232814,
1.38126217,
3.81393921
],
[
1.5609944,
2.71615249,
7.82412596
],
[
0.31472972,
6.28396366,
0.63851209
],
[
3.513257,
11.24584438,
1.23498906
],
[
5.95584173,
0.82977395,
2.79620812
],
[
4.35561661,
1.80107699,
4.84798508
],
[
6.77117458,
6.85484196,
8.20013756
],
[
7.48198654,
0.04602279,
9.78964527
],
[
3.82607407,
6.51325032,
4.90291176
],
[
0.44693584,
1.05232542,
6.21589708
],
[
1.59630385,
7.36474937,
3.1943801
],
[
8.67047085,
4.66519455,
2.96643293
],
[
10.6722045,
3.35136564,
9.68152974
],
[
3.30608449,
2.46490893,
1.50217635
],
[
7.80257251,
3.08381909,
11.18297704
],
[
11.21678306,
2.63986541,
1.46209546
],
[
3.68662383,
10.40711816,
3.83441488
],
[
7.82856601,
2.01281373,
5.36424894
],
[
5.32086944,
8.27028221,
10.48793411
],
[
6.71049464,
2.31455276,
8.03818673
],
[
3.95315537,
3.19162475,
7.03323435
]
] |
[
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_4977"
] | 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_3765183895300595162408070
|
3765183895300595162408070809724289559797239260331302382045502477524201270570324788591011164683551536493558307067751168641287091136320279144543621421721232
| 2025-04-16T17:57:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.740272
|
[
[
-0.47912694,
-0.78700768,
0.831102
],
[
0.01356264,
0.95268532,
-0.29122339
],
[
1.00360016,
0.88316331,
0.13169322
],
[
0.07841707,
0.75781594,
0.264906
],
[
0.31251754,
-0.93880921,
-0.27088092
],
[
0.32842906,
1.57667179,
0.22034752
],
[
-1.79347832,
-1.11319605,
2.10866334
],
[
-0.11922196,
1.17340061,
-0.24521252
],
[
0.33276498,
0.47716388,
0.57678436
],
[
0.45359926,
0.0743725,
0.87391482
],
[
-0.62976421,
-0.05622905,
-0.79708751
],
[
-2.84330225,
-1.04248006,
0.53282505
],
[
-0.87163377,
-0.80542435,
-0.15840502
],
[
-0.38235399,
-1.61421301,
-0.12510086
],
[
0.37707576,
1.02425367,
0.13332356
],
[
-0.32514175,
0.00172975,
1.0628512
],
[
-0.5620316,
-1.38007049,
0.08876592
],
[
-0.33922303,
1.47693455,
-0.46407395
],
[
0.52027503,
0.13853931,
-0.71858941
],
[
-0.08008572,
0.57026379,
0.26740422
],
[
0.65851666,
-0.40994868,
-0.09948326
],
[
-0.01509892,
-1.1474586,
-0.26927933
],
[
0.06417242,
-1.82825604,
0.15302135
],
[
0.45677062,
1.67870387,
-1.10525276
],
[
-0.06206016,
0.64232491,
0.23637585
],
[
-0.3362849,
-0.07231591,
0.92581436
],
[
0.60040178,
-0.22707373,
0.48909403
],
[
1.70875331,
-0.99435249,
-0.41574376
],
[
-1.24986821,
0.63342512,
0.07170753
],
[
0.1593087,
0.81763764,
0.41016568
],
[
-0.81693373,
-1.34556175,
-1.38444562
],
[
-0.78092819,
-0.06323107,
0.84840216
],
[
0.70616904,
-0.02395955,
-0.54745476
],
[
1.99762256,
0.90028018,
0.57561289
],
[
0.40638954,
1.34660859,
0.10910696
],
[
-0.9619748,
-0.38246861,
-0.33059169
],
[
-0.52328214,
-0.28889522,
1.2613628
],
[
-0.63307279,
-0.22982597,
-0.23110212
],
[
1.10044988,
0.6929002,
-0.67351917
],
[
0.63964352,
-0.99387476,
1.44773313
],
[
-0.1475336,
-0.05383884,
-0.25609377
],
[
0.34927937,
-0.73013244,
0.20807946
],
[
0.62097097,
0.55373536,
-0.52292926
],
[
-0.25802996,
-0.40905694,
-0.15783668
],
[
1.66255507,
0.0148606,
-0.95013588
],
[
0.31415228,
-1.10473062,
0.46415892
],
[
-0.19485575,
0.57116463,
-0.5055347
],
[
-0.14210193,
-0.99588548,
0.98469387
],
[
0.11448364,
0.82445034,
0.85117325
],
[
-0.34279054,
0.10523712,
-0.22645427
],
[
-0.03180535,
0.34454524,
-0.59687147
],
[
-0.01729066,
0.6634239,
-0.13197377
],
[
-0.39038827,
-0.38137088,
0.33167606
],
[
-0.84422852,
0.58993155,
0.13151199
],
[
0.23643678,
0.14558226,
0.44407202
],
[
-0.19373071,
-0.03659564,
0.22503946
],
[
-0.45470045,
-0.12538716,
0.1742695
],
[
-0.45295562,
-0.07101413,
-0.71536664
],
[
0.04011468,
0.54091373,
-0.50715472
],
[
0.51983317,
-1.04460689,
-0.93382478
],
[
-0.17258814,
-0.37724995,
0.55177873
],
[
-0.55999606,
-0.59714212,
-0.31307404
],
[
-0.11051099,
1.09231,
-0.20643491
],
[
-0.60362545,
0.18081199,
-0.1830434
],
[
-0.3630773,
-0.31347939,
-0.46118794
],
[
0.79879868,
-0.65270201,
0.01043537
],
[
0.5344886,
0.4484044,
-0.04174768
],
[
0.13164511,
-0.56234928,
-0.79774147
],
[
0.62891961,
0.15135827,
0.64839173
],
[
-0.37556858,
-0.40206471,
-0.73817937
],
[
0.20563571,
-1.52002492,
-0.54362351
],
[
0.30678517,
0.5401128,
-0.57726423
],
[
-0.07649451,
0.0540944,
-0.23579209
],
[
0.54388774,
0.58681288,
-0.25109699
],
[
0.00109041,
0.34177197,
-0.17133352
],
[
-0.54859305,
0.60158366,
0.44106785
],
[
0.28588291,
0.53871355,
0.04825859
],
[
0.36775903,
-0.27717264,
0.2607383
],
[
0.39579186,
0.63136172,
0.66335786
],
[
-0.71832428,
-0.6774831,
-0.0971852
],
[
-0.68898406,
-0.79993111,
-1.08868355
],
[
-0.27894296,
-0.18311391,
0.6955738
],
[
0.76626826,
-0.30868944,
-0.63015666
],
[
-0.51790866,
0.23349367,
0.21589039
],
[
-1.0370165,
0.07340896,
-0.18020334
],
[
0.8657656,
0.26953423,
0.59649812
],
[
0.5804295,
0.6541836,
-0.73545014
],
[
0.4239229,
0.88839136,
-0.31583858
],
[
0.31817613,
-0.26571199,
-0.21482391
],
[
-0.45477783,
-0.15578076,
0.09948888
],
[
0.11800462,
0.24645078,
-0.38263691
],
[
0.61289448,
1.32788229,
-0.39522348
],
[
0.16852657,
-0.68995176,
0.43164573
],
[
-0.06329531,
-0.58107803,
-0.47864195
],
[
0.51183603,
-0.27426275,
0.13887103
],
[
-0.33037491,
0.3855752,
0.50761977
]
] |
[
[
0.019824235710130766,
-0.008743129201951217,
0.0023120807668197876
],
[
-0.008743129201951217,
0.01230947240395533,
0.00990828707266579
],
[
0.0023120807668197876,
0.00990828707266579,
0.023004632268068106
]
] | true
| null | null | null | null | null | 3.074904
| 1.057876
| null |
CO_9705487436816919712350431
|
9705487436816919712350431991320917365056015979081792074780104911574786365458494664728717854266392806864613161444768566132951888580297270251852803729170436
|
2189004871332801049571543107066279548974971709881866622838382066548514180926033207876752741323072767017297312779542046709511734864924388458125905676248681
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15076313,
1.6558718,
8.81107251
],
[
1.12517194,
10.43993907,
6.49170299
],
[
1.80719166,
5.68256367,
4.15513385
],
[
2.16388627,
6.98012198,
1.01472865
],
[
10.66639629,
5.39179697,
10.33272855
],
[
9.1081279,
8.56739108,
5.05343743
],
[
7.64525127,
0.31327976,
7.76183858
],
[
5.89245051,
2.45852405,
6.12781945
],
[
9.61877558,
2.4374947,
0.22376827
],
[
9.71596908,
0.59283372,
5.24708483
],
[
1.4870301,
10.06499166,
9.82799784
],
[
6.02313315,
6.42045427,
4.57271347
],
[
4.60132092,
10.22442756,
5.92764837
],
[
6.21830019,
3.04179551,
9.98461404
],
[
5.13198362,
6.44342936,
9.46595727
],
[
10.85103614,
5.94848217,
7.17566335
],
[
7.30300875,
5.07548564,
1.23953583
],
[
4.02127487,
0.86577348,
2.98628513
],
[
8.22499324,
7.9132356,
8.20444358
],
[
10.07341427,
6.09317402,
2.22926514
],
[
2.47388454,
2.11307776,
5.82501226
],
[
4.21463315,
9.49644113,
0.31830952
],
[
0.50904852,
2.88418265,
3.36958945
],
[
9.21020092,
10.50945403,
10.86352516
],
[
2.77276286,
7.63416847,
6.88957439
],
[
3.37825078,
1.19069765,
10.96073384
],
[
2.85743709,
4.14776738,
8.49917381
],
[
3.65630527,
4.18485535,
0.80762853
],
[
7.22819417,
8.11604748,
0.28017504
],
[
7.47047062,
10.88974684,
2.21976611
],
[
3.43212529,
8.48122724,
3.72964418
],
[
8.60831806,
3.80179189,
4.85981857
],
[
0.72211704,
5.36830288,
8.82815339
],
[
7.51985081,
7.37585369,
5.10757739
],
[
5.99964166,
0.09490584,
6.48429256
],
[
10.72453672,
10.11441422,
5.52520039
],
[
3.80747683,
8.08306466,
1.74015199
],
[
0.09367522,
4.92385331,
3.26884017
],
[
10.08151501,
2.3283151,
4.34439231
],
[
3.42062693,
6.14021511,
8.0061548
],
[
9.78994244,
7.63796081,
6.76532423
],
[
8.03206197,
9.68263086,
7.14962022
],
[
1.12752679,
6.33023253,
6.07662641
],
[
8.39420326,
8.68468604,
10.02817288
],
[
9.29874975,
1.0962306,
7.17678328
],
[
1.66224297,
9.00349417,
7.97578616
],
[
3.43051774,
5.92481655,
11.08357439
],
[
3.03408961,
0.17068354,
6.30425092
],
[
9.50144482,
4.72903386,
0.6262338
],
[
1.84667911,
3.80571543,
4.86521144
],
[
2.90511479,
3.25377867,
10.39944839
],
[
5.24243881,
1.42475677,
10.46274274
],
[
8.67000634,
0.71945936,
1.03568628
],
[
5.66697205,
3.86785246,
0.71994732
],
[
8.53335971,
9.47768868,
1.0949907
],
[
11.07345801,
9.86071022,
10.70515265
],
[
2.72842149,
5.17707557,
2.25100621
],
[
2.26043931,
8.65178774,
11.22038438
],
[
6.61858467,
4.37306842,
5.49891459
],
[
9.91856049,
7.57471167,
3.6733865
],
[
8.58709453,
10.6259941,
3.97258068
],
[
1.54398999,
0.95442836,
10.09470091
],
[
3.49440123,
10.54033204,
10.05965895
],
[
9.61736539,
6.32656153,
8.9518432
],
[
9.83375971,
4.6167409,
6.24000058
],
[
8.26176681,
6.90947826,
1.49318703
],
[
6.06114096,
9.53515466,
1.35163392
],
[
6.12740988,
5.96311666,
2.75060611
],
[
5.2240974,
8.44650874,
4.49772453
],
[
2.34635379,
9.04115269,
5.4581188
],
[
10.01863476,
1.102671,
10.18721621
],
[
6.58514448,
6.10698429,
10.99501231
],
[
4.39180059,
8.74491495,
7.21952219
],
[
0.2762378,
11.01015504,
8.27318428
],
[
4.96883253,
4.43545233,
9.28094457
],
[
2.09001499,
1.52487715,
3.65061138
],
[
1.48557278,
2.77485305,
7.74662005
],
[
0.10086167,
6.49830268,
0.59075803
],
[
3.47736442,
11.13293668,
1.22415846
],
[
6.05424998,
0.85553418,
2.7000847
],
[
4.4539698,
1.99899643,
4.85006031
],
[
6.5705084,
6.89590739,
8.11548655
],
[
7.64519099,
11.25219652,
9.66836877
],
[
3.64633051,
6.52612919,
4.80199809
],
[
0.6356839,
1.03738038,
5.89729786
],
[
1.50671826,
7.36464287,
2.95189258
],
[
8.52517502,
4.63371834,
3.0882128
],
[
10.77359198,
3.35330685,
10.05222325
],
[
3.39740679,
2.29766357,
1.46795431
],
[
7.90575492,
3.31590188,
10.93049765
],
[
11.04679527,
2.43419474,
1.68521681
],
[
3.78957762,
10.41474306,
3.93608605
],
[
7.69295774,
2.04409541,
5.19745947
],
[
5.39316897,
8.27999572,
10.48589604
],
[
6.59184217,
2.28146378,
8.05269195
],
[
3.92388265,
3.14436976,
7.04887706
]
] |
[
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_5497"
] | 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_3268343534702641976280180
|
326834353470264197628018035124801825498978089694772152735283061589874049729434728558603959358338238643427407043044260574072584618480319265101802442534034
| 2025-04-16T18:41:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.037196
|
[
[
0.61855901,
-0.61388379,
-0.34467671
],
[
0.00018368,
0.62417435,
-0.89213932
],
[
0.37460551,
-0.49797772,
-1.45107197
],
[
-0.11041929,
-0.76959036,
-0.03732437
],
[
-0.61723673,
-1.82641653,
0.55493213
],
[
-0.43320535,
-0.24251187,
-1.02295372
],
[
0.22918793,
0.36763398,
0.11940667
],
[
0.53807023,
-0.19393594,
-0.28830997
],
[
1.14056631,
0.0632186,
0.24151787
],
[
0.25116741,
-0.93954167,
-0.94894879
],
[
-0.50962244,
-0.02895186,
0.4916845
],
[
0.87336196,
0.68679865,
-0.5259868
],
[
-0.71863239,
0.87640044,
0.89601735
],
[
0.13576004,
0.02762815,
0.46907994
],
[
-0.08616849,
0.02875462,
1.46005064
],
[
-1.27055247,
0.17030198,
-0.68782451
],
[
-0.60810024,
0.33261958,
-0.19781374
],
[
-0.71463008,
0.67684215,
0.66269951
],
[
0.84043155,
-0.09369366,
0.1002758
],
[
-0.85453628,
0.81075988,
-1.30451077
],
[
-0.40386997,
-0.10665692,
0.18679397
],
[
0.72158692,
-0.49920757,
-0.57174507
],
[
0.46537499,
-0.64505512,
-0.26911605
],
[
0.21235151,
0.83625466,
0.11663561
],
[
1.18622112,
0.2238179,
-0.02009866
],
[
-0.70359144,
-0.1166462,
0.39585888
],
[
0.16676632,
-0.13060189,
0.91200244
],
[
-0.67234346,
0.52103388,
-0.87362898
],
[
-1.04863985,
0.33692844,
0.32672945
],
[
0.42540405,
-0.36041388,
0.30939969
],
[
-1.2021625,
0.54992092,
1.16186159
],
[
0.48229147,
-0.06107657,
0.40378941
],
[
-1.40451323,
-0.0056433,
0.28154341
],
[
-1.23875015,
-0.47376789,
0.69445497
],
[
-0.53342072,
0.11605249,
0.33321338
],
[
-0.23212676,
1.19055834,
0.17402515
],
[
0.08942187,
-0.07273247,
-1.09023199
],
[
0.9929376,
-0.75902011,
0.77300489
],
[
-0.18337498,
-0.17757851,
-0.02348921
],
[
-0.21779434,
1.53364248,
-0.80516724
],
[
0.09894283,
-0.73735406,
1.19740845
],
[
0.34299075,
0.06056588,
-0.58822364
],
[
0.07380834,
-0.15503164,
0.08856881
],
[
-0.30671172,
-1.06973152,
-0.91499166
],
[
-0.51300425,
-0.1130877,
0.99128548
],
[
0.03881483,
-0.35759815,
0.32031645
],
[
0.27784492,
-0.24759183,
0.56953852
],
[
0.22291082,
-0.24708821,
-0.23581086
],
[
-0.16699019,
0.34483583,
-0.41853826
],
[
-0.19838896,
2.56441418,
-0.30797013
],
[
0.90617182,
-0.1210246,
-0.05639911
],
[
0.74355306,
-0.05151168,
-0.4799454
],
[
-0.21468141,
0.40872363,
-0.19858704
],
[
-0.0464633,
0.21603339,
0.14600384
],
[
-0.4542585,
-0.24132515,
0.56412218
],
[
1.1205019,
-0.17608384,
0.07544853
],
[
0.37346195,
-0.1112641,
0.5586744
],
[
0.42948254,
0.60164801,
-0.16253218
],
[
0.23633822,
-0.22360748,
-0.3219815
],
[
0.91309704,
-0.40271245,
-0.39288191
],
[
-0.13953222,
0.20067292,
0.19861416
],
[
-0.09790751,
0.15880901,
0.00345661
],
[
-0.39352509,
-0.34346393,
0.6846936
],
[
0.88434151,
-0.17263343,
0.03308721
],
[
0.09422076,
1.05960453,
0.8841552
],
[
1.00666378,
-1.14467126,
-0.01669451
],
[
0.0499912,
0.18245547,
-0.30596197
],
[
-0.65574986,
-0.70032233,
0.82099933
],
[
1.34547566,
-0.48529193,
0.14476325
],
[
1.01299462,
-1.10588058,
0.05054751
],
[
-0.11328811,
0.07091379,
0.36553548
],
[
-0.00634087,
0.24435412,
-0.54411721
],
[
-0.55473132,
-0.44245096,
-0.02319079
],
[
-0.47482349,
0.03454167,
0.97977555
],
[
-0.15628714,
0.32132562,
0.05543336
],
[
0.06631674,
-0.11585408,
-0.47929204
],
[
0.05054947,
0.55167485,
0.72574242
],
[
-0.61055335,
-0.03680952,
-0.00328595
],
[
0.36690857,
-0.13249776,
-1.29979954
],
[
-0.1246014,
-0.23818015,
-0.23350015
],
[
0.21000532,
-0.50708434,
-0.8757689
],
[
-0.26826497,
0.28260838,
0.074925
],
[
-0.77019746,
0.68952522,
-0.31551326
],
[
-0.44668516,
-0.60422795,
0.15018455
],
[
-0.37876167,
-0.28269342,
-0.92156804
],
[
0.02030574,
0.21055229,
0.0129376
],
[
0.34354214,
-0.02255013,
0.45753791
],
[
0.54462987,
1.48825955,
0.40392332
],
[
0.46276403,
-0.11037663,
0.40131309
],
[
-0.11330821,
0.0365921,
-0.1409007
],
[
-0.34388274,
0.13876544,
-0.77144792
],
[
-0.27994845,
-0.21275475,
-0.32561187
],
[
0.11567698,
0.79480938,
-0.3096288
],
[
-0.69704537,
-0.48222719,
-0.49799533
],
[
-0.12626626,
-0.42345054,
0.22296806
],
[
0.36421393,
-0.23572329,
0.29262693
]
] |
[
[
0.032284916237369676,
-0.0069049988536694544,
0.006381107018585201
],
[
-0.0069049988536694544,
0.02829475124744,
0.003747323542270977
],
[
0.006381107018585201,
0.003747323542270977,
0.02635695643774557
]
] | true
| null | null | null | null | null | 2.590449
| 0.92449
| null |
CO_3031172704408558471328002
|
3031172704408558471328002863540482976694221153292518612762937476646134277940690980853705990527598157511626949405894879381710903259029631168263851699587131
|
13263650210703002140219699232063816515088019128901505790633075783890278588327381069774150916854493266715673887125196149567510872839266129260167508500158511
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25083754,
1.61105708,
8.674461
],
[
1.13214607,
10.35340736,
6.46699199
],
[
1.86010123,
5.63234826,
4.22012061
],
[
2.32493289,
7.05417838,
0.99570656
],
[
10.938169,
5.4086976,
10.21236102
],
[
9.20497619,
8.6882246,
4.93424976
],
[
7.56871301,
0.20662122,
7.80765687
],
[
5.73719238,
2.59933202,
6.23047753
],
[
9.64819129,
2.46709383,
0.20180922
],
[
9.8229052,
0.70688469,
5.44036415
],
[
1.43408677,
10.07198731,
9.72605794
],
[
5.96298411,
6.48150481,
4.46149546
],
[
4.66074793,
10.13195259,
5.89980996
],
[
6.20093017,
2.91318993,
9.99599865
],
[
5.24712857,
6.48636383,
9.47099099
],
[
10.83948918,
5.83668725,
7.06450493
],
[
7.417933,
5.0058481,
1.20712516
],
[
3.99665723,
0.95517225,
2.99624052
],
[
8.29548672,
7.84720675,
8.23001472
],
[
10.32913028,
6.22995354,
2.17579737
],
[
2.46657086,
1.98758032,
5.88818811
],
[
4.18473752,
9.62134343,
0.3287369
],
[
0.47924103,
2.79957311,
3.36841197
],
[
9.2030351,
10.50566101,
10.8360757
],
[
2.70980182,
7.55079804,
6.99407817
],
[
2.99237023,
1.2627477,
11.12164746
],
[
2.79954343,
4.11860126,
8.53957613
],
[
3.73444337,
4.17256969,
0.75549107
],
[
7.27894184,
8.14389586,
0.39784082
],
[
7.48597443,
11.02879907,
2.28358841
],
[
3.37956172,
8.47013957,
3.72018944
],
[
8.42247944,
3.72209178,
4.77742679
],
[
1.0128416,
5.37632794,
8.60164315
],
[
7.65311329,
7.45303036,
4.7593148
],
[
5.99720479,
0.15725168,
6.47801361
],
[
10.6949786,
10.02209084,
5.51875897
],
[
3.80533374,
8.24810382,
1.84258756
],
[
0.0212795,
4.93145657,
3.24712222
],
[
10.09050592,
2.34226405,
4.28310351
],
[
3.57807144,
6.00559251,
8.15882231
],
[
9.77069376,
7.53780135,
6.58562531
],
[
7.92808082,
9.57951665,
7.35145006
],
[
1.15064972,
6.36163782,
6.00017721
],
[
8.39380004,
8.66211723,
10.10794289
],
[
9.44678325,
0.98450911,
7.34289829
],
[
1.59134547,
8.83120274,
7.98902894
],
[
3.48934496,
6.04187778,
11.00419638
],
[
2.96560485,
0.03067635,
6.51627418
],
[
9.83731515,
4.72552781,
0.58574153
],
[
1.81582603,
3.62547473,
4.84567736
],
[
2.53150007,
3.38957535,
10.43521794
],
[
4.80560304,
1.78834348,
10.67412735
],
[
8.69776816,
0.78104702,
1.09616421
],
[
5.66204993,
3.97573279,
0.92349981
],
[
8.60376007,
9.57956367,
1.15842973
],
[
10.9482335,
9.73025021,
10.44338756
],
[
2.66491324,
5.1729072,
2.10771367
],
[
2.27333109,
8.66319909,
11.10433386
],
[
6.47101987,
4.43258346,
5.39211918
],
[
10.03052965,
7.6772807,
3.52580131
],
[
8.55744204,
10.61272277,
4.07103766
],
[
1.27556664,
0.85085247,
10.13586253
],
[
3.46709905,
10.79476985,
10.10770792
],
[
9.70625683,
6.24589773,
8.8814536
],
[
9.83925669,
4.4873351,
5.9829998
],
[
8.45148377,
6.89173823,
1.42943078
],
[
6.09050478,
9.72181026,
1.37208988
],
[
6.22366903,
6.27962739,
2.57267098
],
[
5.12659642,
8.49151413,
4.66277739
],
[
2.17262804,
8.9537511,
5.39785544
],
[
9.96401782,
1.00873883,
10.14349434
],
[
6.71657872,
6.16705187,
10.9648408
],
[
4.33271018,
8.69669661,
7.23839961
],
[
0.44568188,
11.00028757,
8.16854919
],
[
5.05340276,
4.37887119,
9.42745776
],
[
1.92734779,
1.38620775,
3.88862078
],
[
1.50561023,
2.68225198,
7.71900959
],
[
0.38092036,
6.51024867,
0.51257756
],
[
3.31585249,
11.17053073,
1.438219
],
[
5.97897452,
0.92355454,
2.74744992
],
[
4.35714712,
1.97394317,
4.93219627
],
[
6.70872032,
6.753147,
8.13819607
],
[
7.65466692,
11.10604202,
9.66813085
],
[
3.67927866,
6.53567479,
4.72706013
],
[
0.4471579,
1.05886846,
6.10052112
],
[
1.6599084,
7.32809272,
3.04464003
],
[
8.36263018,
4.38015426,
2.9140239
],
[
10.61144763,
3.3346311,
9.73826575
],
[
3.15945562,
2.38724916,
1.55514982
],
[
7.83055888,
3.28045285,
11.14388216
],
[
11.15999901,
2.36633878,
1.60620429
],
[
3.89711386,
10.52127245,
4.01836782
],
[
7.73690031,
1.95303471,
5.4944001
],
[
5.43970397,
8.34573034,
10.5708381
],
[
6.63509851,
2.25302536,
8.11346491
],
[
3.91344213,
3.23451503,
7.04644359
]
] |
[
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_4223"
] | 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_3768654325260324817673208
|
3768654325260324817673208848011541094148616520356882590781656742341258895725501951036865833617818127024557784389436885694707392817612124854978833521318840
| 2025-04-16T16:56:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.731638
|
[
[
-0.49093273,
-0.74644421,
-0.87741738
],
[
0.61147496,
0.51013201,
0.06102182
],
[
-0.08542616,
-0.18165656,
-0.020984
],
[
-0.72609693,
-0.52072718,
1.9605682
],
[
0.11101417,
0.05536877,
0.57347138
],
[
-0.92970594,
0.24986931,
0.31669429
],
[
-1.45131082,
-0.04394387,
0.65716071
],
[
-0.44879462,
0.01945347,
0.284009
],
[
-0.90211769,
0.3195824,
0.0304833
],
[
-0.55467135,
0.7041209,
-0.182106
],
[
0.3216235,
0.76946319,
-0.37912289
],
[
0.90006887,
-1.22217518,
0.23839492
],
[
2.14611779,
-1.33024679,
0.79708277
],
[
0.42728433,
-1.02099413,
-0.24999864
],
[
-0.68409762,
-0.2152062,
-0.53478544
],
[
0.06171849,
-1.03199238,
0.5082462
],
[
0.74795996,
0.64517588,
-0.65132207
],
[
0.50180968,
-0.09923889,
-1.01510442
],
[
-0.26118566,
-1.21764544,
-1.55667549
],
[
-0.58605056,
0.91840214,
-1.21679518
],
[
0.00173431,
0.94568672,
-1.34274216
],
[
0.27456815,
0.07636488,
0.12432104
],
[
0.6348278,
-1.265044,
1.26925435
],
[
-0.04535423,
0.3660089,
0.26017323
],
[
0.76954818,
-0.17993054,
0.91874042
],
[
0.34682371,
0.63066008,
-0.33382007
],
[
0.49779048,
1.26410285,
-0.00827907
],
[
-0.84413375,
-0.57624221,
0.16761659
],
[
-0.21688117,
-1.02532799,
0.92511892
],
[
-1.23715366,
0.09028057,
0.34233717
],
[
-1.6522945,
0.89687056,
-0.31262346
],
[
0.26008763,
0.41057859,
0.12331661
],
[
0.23232827,
-0.55724639,
0.50789433
],
[
0.02168109,
-0.092976,
0.12413709
],
[
0.01543146,
0.96514751,
-0.09593864
],
[
-0.15781417,
0.59815389,
-0.49144074
],
[
0.3561959,
-0.35398981,
-0.67558827
],
[
0.16265434,
-0.12124729,
0.50342217
],
[
-0.42432751,
-0.24819207,
0.71248798
],
[
-0.48013132,
0.21970734,
-0.53475342
],
[
-0.79220551,
0.62781297,
-0.36918961
],
[
0.01268831,
0.72178255,
-0.34050716
],
[
0.87524811,
-0.0297735,
-0.89429686
],
[
0.70759836,
0.72034675,
0.87403752
],
[
0.93859962,
0.15321662,
-0.63131525
],
[
-0.51308822,
0.33927882,
0.36550151
],
[
0.23150977,
0.73082832,
-0.84199476
],
[
-1.26140738,
-0.09351204,
0.81877811
],
[
-0.43985454,
-0.41017928,
0.66744862
],
[
0.12999282,
-0.14113263,
0.16995421
],
[
-0.51888392,
0.07849892,
0.00597798
],
[
-0.24684865,
0.00937549,
0.51242596
],
[
0.54811337,
-0.0747898,
-0.78003247
],
[
-0.23190273,
0.19118887,
0.80463553
],
[
0.10275556,
0.25899132,
-0.13051777
],
[
-0.70424668,
-0.16187054,
0.29929233
],
[
0.6109778,
-0.60900923,
-0.50917561
],
[
0.64144468,
0.42923111,
-0.12413377
],
[
0.31122006,
0.00629402,
0.03720293
],
[
0.6631092,
-0.4110626,
-0.06355168
],
[
0.26855358,
-0.29299279,
-0.07950829
],
[
0.01514435,
0.26878016,
-0.09690786
],
[
-0.21329576,
-0.63754149,
-0.08457613
],
[
0.5783833,
-0.57684205,
0.55625388
],
[
-0.24119685,
0.01014839,
-0.45013346
],
[
0.38352273,
-0.55325546,
-0.13585003
],
[
-0.20299879,
0.67856504,
0.21450532
],
[
-0.79208815,
0.2669017,
0.52748205
],
[
-0.14033546,
0.3668177,
-0.35259156
],
[
0.54977657,
-0.48139405,
-0.4384442
],
[
0.66160717,
0.05638876,
0.71183639
],
[
0.50543188,
-0.49741771,
1.19459863
],
[
-0.02650493,
-0.38588051,
-0.53738107
],
[
0.11907652,
0.34914344,
1.15058742
],
[
-0.15949562,
-0.15539116,
-0.01697626
],
[
0.70433479,
0.38346231,
0.24254776
],
[
-0.04653042,
-0.2864925,
0.60751271
],
[
0.04433482,
0.19441716,
0.1369484
],
[
-0.32906661,
0.772729,
-0.74877833
],
[
-0.07466108,
-0.33915975,
0.32903871
],
[
-0.29623257,
-0.54541495,
0.18334605
],
[
0.17255098,
0.54803353,
-0.18268298
],
[
0.6952527,
0.38157301,
-0.58245916
],
[
-0.3120205,
0.24966251,
0.63971358
],
[
0.07636784,
0.46297696,
-0.17311609
],
[
0.15037903,
0.59071416,
-0.63548607
],
[
0.5095158,
-0.00688503,
-0.6179179
],
[
-0.31296265,
-0.50086094,
-0.12889503
],
[
0.2776368,
-0.26562294,
0.35788788
],
[
-0.0426938,
0.29058557,
-0.00263791
],
[
-0.21573104,
0.33102984,
-1.26766318
],
[
-0.35133604,
-0.79608796,
-0.65707387
],
[
0.41350823,
-0.23982572,
-0.58106951
],
[
-0.11976913,
-0.52787626,
-0.07781522
],
[
-0.39235054,
-0.13501743,
-0.29723802
],
[
-0.09727509,
-0.03113427,
0.4635066
]
] |
[
[
0.04211100631109646,
0.0016665369131817506,
0.0017891595363366821
],
[
0.0016665369131817506,
0.029702919517223803,
0.008824550156611549
],
[
0.0017891595363366821,
0.008824550156611549,
0.02426831621758739
]
] | true
| null | null | null | null | null | 2.647776
| 0.901115
| null |
CO_3081469273578146726207696
|
3081469273578146726207696248505675475012762030827338429726073661048532567867358372351195259572701257065649963526939507179624623749141519623961441998819229
|
3706796493066701759430536519046836798955495456740133180497207707228061124299522045316044846328824065116046864969091400637696061987231603521081761934359583
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.249617,
1.45712666,
8.5311858
],
[
0.95492924,
10.25483358,
6.43644242
],
[
1.98762938,
5.63151939,
3.98718187
],
[
2.27265109,
7.08931348,
0.94387907
],
[
11.24238581,
5.15423746,
10.11783665
],
[
9.25356297,
8.53141341,
4.73457514
],
[
7.63330289,
0.43962295,
8.34397607
],
[
6.00942937,
2.63744871,
6.32199617
],
[
9.72809918,
2.38436013,
0.05668866
],
[
9.72108777,
0.66853846,
5.42593109
],
[
1.42769124,
9.8666358,
9.72352453
],
[
5.95697502,
6.51490738,
4.36910217
],
[
4.46126343,
10.89857437,
6.00547751
],
[
6.00619207,
2.6816454,
10.16369221
],
[
5.2521155,
6.51165501,
9.5959471
],
[
10.85196233,
6.09082937,
6.97980883
],
[
7.18512987,
4.81233653,
1.21288839
],
[
3.95019587,
1.07392532,
3.13339482
],
[
8.4560924,
7.92702604,
8.40649457
],
[
10.10864985,
5.83498499,
2.10655591
],
[
2.35284313,
2.13278053,
6.02197402
],
[
4.24655314,
9.63252615,
0.27951646
],
[
0.65603789,
2.77155037,
3.06568455
],
[
9.43676589,
10.3401996,
11.1179214
],
[
2.8056223,
7.59676453,
6.70198195
],
[
2.62438981,
1.13666906,
0.03859887
],
[
2.82832298,
4.24197475,
8.50837873
],
[
3.622302,
4.22691959,
0.4674779
],
[
7.21755346,
8.12109446,
0.38547008
],
[
7.51146128,
11.0024471,
2.30065015
],
[
3.58023311,
8.52710965,
3.79627961
],
[
8.62152107,
3.75720365,
4.81338033
],
[
0.95022679,
5.39957867,
8.3115799
],
[
7.612072,
7.46234575,
4.95765072
],
[
6.09523815,
0.32267457,
6.91143737
],
[
10.51732773,
10.03500698,
5.53737932
],
[
3.39929712,
8.66860635,
1.80454803
],
[
0.21408014,
4.79547533,
3.03281288
],
[
10.26689309,
2.29278359,
4.19749652
],
[
3.63285457,
6.26034846,
8.12168608
],
[
9.79466222,
7.74145604,
6.65166787
],
[
8.02832469,
9.82708456,
8.08211083
],
[
1.17088102,
6.49001149,
5.91061722
],
[
8.46614183,
8.63386904,
10.26685956
],
[
9.32137396,
1.08399967,
7.38865517
],
[
1.80083329,
8.79659028,
7.89943383
],
[
3.8515097,
6.18507152,
0.1119985
],
[
2.77213271,
0.20067309,
6.62376352
],
[
9.97725686,
4.52427114,
0.33985039
],
[
1.85624284,
3.72218491,
4.77810509
],
[
2.04347093,
4.23551464,
10.41290835
],
[
3.95853487,
2.20271309,
10.42767257
],
[
8.78139883,
0.63408394,
1.14651093
],
[
5.5421767,
3.71423746,
0.6307049
],
[
8.58960969,
9.39848062,
1.37438457
],
[
11.27813507,
9.81647365,
11.0312782
],
[
2.71753096,
5.22403736,
2.13335607
],
[
2.30163458,
8.37861663,
10.76068592
],
[
6.65175703,
4.34465028,
5.37438311
],
[
10.02460736,
7.41177493,
3.40128603
],
[
8.45176463,
10.6538197,
4.12020972
],
[
1.04036833,
0.79664917,
10.12583384
],
[
3.22088785,
10.80060469,
10.2637121
],
[
9.9455655,
6.43290171,
8.8912548
],
[
9.81215527,
4.66007326,
6.12185126
],
[
8.28262462,
6.67488914,
1.39421106
],
[
6.12892963,
9.6837023,
1.20905832
],
[
6.15679772,
5.50101418,
2.71622568
],
[
5.4813582,
8.18409118,
3.58491392
],
[
2.05771308,
9.04777685,
5.27226114
],
[
9.37901973,
0.73338825,
9.88589377
],
[
6.63474005,
6.12422775,
10.96594306
],
[
4.35146818,
8.97014439,
6.50201979
],
[
0.13718954,
10.64438536,
8.22226871
],
[
4.72492542,
4.44454429,
9.57216819
],
[
1.88923778,
1.2995965,
3.89778276
],
[
1.46244486,
2.73487911,
7.76087829
],
[
0.38491686,
6.35568663,
0.44014139
],
[
3.54307253,
11.25427118,
1.46276798
],
[
5.9531368,
0.95599251,
2.58406533
],
[
4.50044781,
1.76073223,
5.0437655
],
[
6.80495001,
6.87454812,
8.37152693
],
[
6.4343332,
0.70777508,
10.01191384
],
[
3.80331798,
6.56257262,
4.77854286
],
[
0.32972835,
0.94887461,
6.25599474
],
[
1.78652973,
7.38450856,
3.10430779
],
[
8.64503737,
4.49674475,
2.93178671
],
[
10.76757757,
3.12973379,
9.70272121
],
[
2.73619991,
2.54376521,
1.58908421
],
[
7.80680138,
3.06091968,
11.26317632
],
[
11.12823808,
2.02592123,
1.50449823
],
[
4.11407092,
10.61378662,
4.08312425
],
[
7.8409977,
2.03481583,
5.49479777
],
[
5.41698471,
8.41047657,
10.46767676
],
[
6.76884058,
2.66917983,
8.21368385
],
[
3.91170565,
3.24033004,
6.99348462
]
] |
[
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_1398"
] | 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_3768152747955497770937846
|
3768152747955497770937846846281822618169799093426225281137714705420483907921880886041823725929968889722899355921981302382992503852531790241680079007737312
| 2025-04-16T16:50:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.107523
|
[
[
-0.37501122,
0.80575671,
0.579174
],
[
0.7462157,
-0.26223463,
-1.23120906
],
[
0.61192394,
-0.30451886,
-0.05441641
],
[
-1.45654648,
0.06285207,
0.03176561
],
[
1.22248788,
-0.18578944,
0.33456157
],
[
0.34526237,
0.57775989,
-0.11409429
],
[
-0.42897033,
0.04830906,
1.36538632
],
[
-0.03082682,
0.23568282,
0.33354317
],
[
0.39136584,
-0.06710697,
0.72552496
],
[
1.17330492,
0.77945801,
0.66956869
],
[
0.10587615,
-0.91940977,
0.2488039
],
[
0.38706814,
-0.79859957,
-1.2045003
],
[
0.21200007,
0.75833545,
-1.48378817
],
[
1.03448403,
0.17236803,
-0.95326681
],
[
-0.05591674,
0.01251528,
-0.67213226
],
[
-0.23398101,
-1.86187026,
0.49384469
],
[
-0.49079257,
0.48043702,
-0.37396982
],
[
-0.46720225,
0.31083394,
-1.09340777
],
[
-0.28857899,
-1.91257726,
-0.42806138
],
[
0.83488104,
-1.04535483,
-0.06358031
],
[
-0.25256979,
-0.13073682,
-0.53771658
],
[
-0.31933426,
0.42934731,
0.07315868
],
[
-0.3151072,
-0.17560144,
-0.36561675
],
[
0.16162029,
0.84584785,
-0.32240412
],
[
0.80262283,
-0.27423061,
1.50624187
],
[
0.19364786,
1.09295302,
-0.20660266
],
[
-0.03974834,
1.6623174,
-0.1799093
],
[
1.48313231,
-1.68925826,
-1.54939721
],
[
0.35491706,
-1.14194494,
0.88548723
],
[
-0.17849342,
-0.72116096,
-0.68608571
],
[
0.00567068,
-0.59372801,
0.26025981
],
[
0.06029971,
0.35150516,
0.70240721
],
[
-0.83171359,
-0.35860583,
-0.12117813
],
[
-0.66058691,
-0.1479899,
0.03303656
],
[
0.80834658,
-0.48613358,
0.57490285
],
[
-1.17019468,
0.24786949,
-0.93847729
],
[
0.10942504,
0.90627365,
-0.00073146
],
[
-0.75745047,
0.82379972,
-0.40500574
],
[
0.40844171,
0.74308536,
-0.47582957
],
[
0.69839675,
-0.50504747,
0.40476112
],
[
0.02848782,
0.12958266,
0.3478231
],
[
-0.18142677,
1.92231611,
-1.21636614
],
[
-0.53180416,
-0.19797414,
0.34524309
],
[
0.01854574,
1.58158353,
1.44167601
],
[
-0.6730592,
-0.22603334,
-0.48945644
],
[
0.51197733,
0.31984826,
-0.30749075
],
[
0.46123684,
0.63752664,
-0.54267197
],
[
0.19218057,
0.22278995,
0.19861038
],
[
-0.07343971,
0.52865243,
0.47083825
],
[
-0.01296653,
-0.48129561,
0.25231089
],
[
-0.38326667,
-0.31743031,
1.28632695
],
[
-0.17128908,
-0.81123842,
-0.10521756
],
[
0.15571888,
-0.31412667,
-0.10179676
],
[
0.34778674,
0.6867798,
-0.60378912
],
[
-0.49364518,
0.6597904,
0.02291339
],
[
0.13039292,
0.30789318,
0.19870124
],
[
-1.15843956,
0.67021271,
2.6765266
],
[
-0.04461279,
0.45447057,
0.3498709
],
[
0.69423013,
-1.69937512,
0.31415969
],
[
0.09196238,
-0.28633475,
-0.7016886
],
[
0.13688061,
-0.15356134,
-0.2931784
],
[
0.40749173,
-0.26070114,
0.24592416
],
[
-0.03154784,
-0.53673717,
0.49610572
],
[
-0.40807543,
-0.36346794,
-0.89656007
],
[
-0.40013197,
0.64106455,
-0.42098862
],
[
-0.28184213,
-0.28718006,
-0.12436676
],
[
0.76248291,
-0.3131734,
-0.56999807
],
[
0.34752259,
0.43334559,
0.83065178
],
[
-0.78429356,
0.94846767,
-0.0447964
],
[
-0.31211478,
0.4770386,
0.10687122
],
[
-0.31711923,
-0.6457662,
0.29703726
],
[
-0.24064607,
0.13006495,
0.42001143
],
[
-0.41032642,
-0.31767355,
0.33688387
],
[
-0.42659701,
0.15686203,
0.619125
],
[
-0.16259353,
-0.52428167,
-0.04532056
],
[
0.02982719,
0.39854507,
-0.49144264
],
[
-0.76158505,
-0.90342657,
-0.91097622
],
[
-0.78178155,
-0.11986083,
-0.42124601
],
[
-0.0953132,
-0.1215114,
-1.03919404
],
[
0.63727642,
0.19065964,
0.27155422
],
[
-0.0652324,
0.52027793,
0.76534896
],
[
0.1079504,
-0.3831995,
-0.17924999
],
[
0.36856181,
-0.56542065,
-0.40052713
],
[
-0.3078716,
-0.35534429,
-0.17224584
],
[
-0.24940778,
-0.42023931,
0.85796193
],
[
0.09618667,
0.36981712,
-1.02254766
],
[
-0.71874239,
0.30096584,
0.02343545
],
[
0.82796048,
1.0651443,
-0.23670437
],
[
-0.52215048,
-0.61526058,
0.24987171
],
[
0.17463933,
-0.66970525,
0.19868898
],
[
-0.38823528,
-0.40435976,
0.10840134
],
[
0.56630576,
-0.06072546,
0.66222664
],
[
-0.13600984,
0.31303977,
0.56787173
],
[
-0.13570848,
0.47585608,
1.02273559
],
[
-0.50640068,
0.28291368,
-0.18208621
],
[
1.29206635,
-0.27448201,
-0.20120691
]
] |
[
[
0.030999805255677842,
-0.004595730248718406,
0.008476099984044905
],
[
-0.004595730248718406,
0.023223763558240535,
0.009527479100511414
],
[
0.008476099984044905,
0.009527479100511414,
0.033195298801354224
]
] | true
| null | null | null | null | null | 2.992484
| 1.003424
| null |
CO_9510076602968111115621270
|
9510076602968111115621270645500465863145831667403405588640596667603304819867998312383538437742802995527589075990658748386388494498797062763140340494933704
|
2621566145428161041845287905083318818917482681482943942288503577377410727247310425102508328143794777088019677088784992178337097647434292931398751725138477
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32062814,
1.52756327,
8.61574107
],
[
1.10648997,
10.3598626,
6.43432652
],
[
1.93811437,
5.67313408,
4.05849788
],
[
2.39245724,
6.96266869,
0.92738596
],
[
10.83558422,
5.3218311,
10.2390062
],
[
9.22877164,
8.57393979,
4.88157901
],
[
7.54179139,
0.28349993,
7.84303895
],
[
5.80202245,
2.49801943,
6.17602431
],
[
9.65331383,
2.53693531,
0.14280922
],
[
9.66386493,
0.59952382,
5.34619745
],
[
1.36413948,
9.98446834,
9.67576221
],
[
6.00060739,
6.48859915,
4.62161849
],
[
4.46936326,
10.22666378,
6.02904094
],
[
6.08838683,
2.8535727,
10.1802797
],
[
5.21794625,
6.45317549,
9.49371886
],
[
11.02948077,
6.16337645,
7.11794076
],
[
7.2999108,
4.99475511,
1.28784538
],
[
3.88818901,
0.95729145,
3.08004091
],
[
8.37407676,
7.90635414,
8.23382462
],
[
10.12734089,
6.178642,
2.16613643
],
[
2.41282393,
2.11733643,
5.96584833
],
[
4.19112523,
9.51330324,
0.18031796
],
[
0.53569675,
2.76207569,
3.3591171
],
[
9.16770729,
10.52879663,
10.85913836
],
[
2.846281,
7.53966404,
6.75965628
],
[
2.97717765,
1.09188878,
11.16646864
],
[
2.88135955,
4.12917253,
8.63599672
],
[
3.65532413,
4.11591967,
0.77789741
],
[
7.13920497,
8.22155155,
0.30086926
],
[
7.43994224,
11.08301459,
2.31320907
],
[
3.60432031,
8.52160383,
3.61901768
],
[
8.64499182,
3.90271621,
4.8849866
],
[
1.02163072,
5.39413153,
8.71883466
],
[
7.77910867,
7.31046756,
4.95117814
],
[
5.79678254,
0.37838118,
6.50114447
],
[
10.67604227,
10.0713438,
5.57911614
],
[
3.97538883,
8.01095604,
1.66397333
],
[
0.29996301,
4.81432453,
3.22609344
],
[
10.07440039,
2.25903524,
4.28699522
],
[
3.55046721,
6.19374044,
8.10946864
],
[
9.82404292,
7.67089854,
6.63239608
],
[
7.89750916,
9.59930326,
7.51346559
],
[
1.27029409,
6.44105808,
5.87695078
],
[
8.33134362,
8.53216603,
10.06719945
],
[
9.42289331,
0.93970957,
7.35718836
],
[
1.45984972,
8.68836848,
7.87376412
],
[
3.32547921,
5.78551156,
10.94039379
],
[
2.89381413,
0.09287048,
6.52608727
],
[
9.67085821,
4.73197104,
0.47631461
],
[
1.95218975,
3.75875387,
4.80928039
],
[
2.83542242,
3.16795687,
10.33217431
],
[
4.87177986,
1.55140699,
10.78711708
],
[
8.60111394,
0.87565625,
1.13217055
],
[
5.58262728,
3.80578601,
0.96750855
],
[
8.53803112,
9.5479379,
1.17821509
],
[
10.93106594,
9.67050484,
10.4904563
],
[
2.93777539,
5.27264736,
2.08276306
],
[
2.37557916,
8.50756777,
10.91089855
],
[
6.63454155,
4.65764669,
5.40693087
],
[
10.26108115,
7.56105061,
3.63705025
],
[
8.45542521,
10.64062236,
4.17616966
],
[
1.23487893,
0.81590828,
10.0971839
],
[
3.35445612,
10.73093338,
10.03582407
],
[
9.97211154,
6.56813316,
9.01687539
],
[
9.99601961,
4.65203732,
6.25861877
],
[
8.40462542,
6.91258505,
1.451739
],
[
5.99385407,
9.75709841,
1.26257867
],
[
6.1201149,
5.8244493,
2.75185735
],
[
5.42213807,
8.4739054,
4.54566428
],
[
2.49256606,
9.0242993,
5.38809832
],
[
10.01381437,
1.00714884,
10.17696897
],
[
6.64051857,
6.18279133,
11.07103677
],
[
4.43706464,
8.75393531,
7.2250381
],
[
0.39921486,
10.92995202,
8.13524269
],
[
5.09220896,
4.40648516,
9.42992907
],
[
1.93096078,
1.34962644,
3.92277858
],
[
1.54221907,
2.76294671,
7.93209726
],
[
0.39448987,
6.37300464,
0.68206017
],
[
3.34777316,
11.05761034,
1.3894957
],
[
5.84021369,
0.79704299,
2.63276507
],
[
4.40186905,
1.92924118,
4.82480085
],
[
6.70119013,
6.89655634,
8.25690246
],
[
7.56554595,
0.00437525,
9.76131765
],
[
3.78960277,
6.61124437,
4.91815794
],
[
0.44829958,
1.10998355,
5.98022904
],
[
1.8644656,
7.44474823,
3.1222257
],
[
8.85058137,
4.63661984,
3.02706483
],
[
10.51171439,
3.32216441,
9.7434838
],
[
3.18025589,
2.34384248,
1.59639347
],
[
7.76267674,
3.36118372,
11.15745133
],
[
11.23789987,
2.55721316,
1.49529048
],
[
3.82522095,
10.48395959,
3.93058034
],
[
7.72525172,
2.10559425,
5.32091975
],
[
5.38669617,
8.31884577,
10.32824794
],
[
6.64709277,
2.20524729,
8.17155526
],
[
3.84986941,
3.20814312,
7.0611115
]
] |
[
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_5168"
] | 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_3769728712887094875566497
|
3769728712887094875566497732797651840263294852442733050872399067765929570602932225870504336790673464254310141256833556043754244312615144129313310051858805
| 2025-04-16T17:33:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.550317
|
[
[
-0.81744306,
-0.46700926,
-0.62645497
],
[
-1.21815921,
-2.07959526,
1.17645097
],
[
-0.86617849,
0.18637372,
0.20634362
],
[
-0.23159296,
0.89676273,
-0.26402883
],
[
-0.38878341,
1.35475519,
-0.65704477
],
[
0.22283742,
1.00715062,
-0.45588948
],
[
-0.14591291,
0.23988205,
0.55013211
],
[
-0.85672765,
-0.05348997,
-1.15478568
],
[
0.34901493,
-1.0740334,
0.55169708
],
[
0.17353665,
-0.35140712,
0.54141439
],
[
-0.43389409,
-1.1873256,
-0.76001218
],
[
0.01254676,
-0.02543966,
-0.32588782
],
[
-0.48930961,
-0.93784029,
-1.11469019
],
[
-0.4954562,
0.95515104,
-0.19015274
],
[
-0.65692461,
-0.67093864,
-0.26944191
],
[
0.07896531,
-0.68759391,
-0.15307809
],
[
-0.85064345,
-0.66309688,
0.11761523
],
[
0.88635193,
0.06606219,
0.30070475
],
[
1.46713537,
1.10999712,
-0.35606347
],
[
1.10883644,
-0.63358363,
-0.1689189
],
[
-0.16003033,
0.54046351,
0.30809934
],
[
-0.36003807,
-0.23213795,
-1.25426571
],
[
0.17588216,
-0.08002585,
0.56625583
],
[
0.71129048,
-0.31587144,
-0.39180318
],
[
-1.15556819,
0.12144068,
0.81406213
],
[
1.71158229,
0.20340885,
1.18294978
],
[
0.6758345,
0.98635995,
0.0767787
],
[
2.08313177,
0.150855,
-0.32715707
],
[
0.72670093,
1.82198975,
-0.144225
],
[
0.06484405,
0.51426746,
1.42736406
],
[
-0.11748245,
-0.57062404,
-1.23590027
],
[
1.55359817,
-0.33378576,
-0.3586248
],
[
0.36296772,
-0.37924761,
-0.72571188
],
[
-0.57997961,
-0.17467711,
-0.27535637
],
[
1.4115747,
0.82219569,
1.22831819
],
[
0.64189868,
-0.32137127,
-0.36943059
],
[
-0.4952579,
-0.72914142,
0.40280912
],
[
-0.17787756,
-0.46718179,
-0.43777924
],
[
0.67030378,
1.22527697,
-0.36734142
],
[
0.43304046,
-0.51189138,
0.52446522
],
[
0.91984408,
-1.17369305,
0.51635402
],
[
-0.16316531,
-0.85890843,
0.36246157
],
[
-1.02313937,
-0.36953853,
0.40540869
],
[
-0.46088828,
-0.1137682,
0.84237533
],
[
0.00365428,
-0.15528988,
0.40240289
],
[
0.45708401,
-0.37744192,
-0.48870229
],
[
-0.02514379,
0.1894055,
-0.64154015
],
[
0.50233205,
0.89338329,
0.12455628
],
[
-0.34463826,
-1.55890631,
-0.28021065
],
[
-0.32990698,
-0.38440129,
-0.34657197
],
[
0.21094363,
-0.67806918,
-0.29310737
],
[
-1.4135504,
-0.62531624,
0.59914518
],
[
-0.28163781,
-0.09784479,
0.60263622
],
[
-0.78028784,
0.20485609,
0.5408945
],
[
0.27621118,
-0.25726908,
-1.21433896
],
[
0.49393467,
0.01564365,
-0.08633163
],
[
-0.21415338,
-0.20158974,
0.51900323
],
[
0.43344633,
-0.4548924,
0.27263873
],
[
-1.60780562,
0.60637952,
0.68181403
],
[
-0.29660453,
0.49753721,
0.75275904
],
[
-0.73977503,
0.55847626,
-0.12047124
],
[
-1.02277769,
-0.46055135,
-0.54934679
],
[
0.31370323,
-0.252037,
-0.24685698
],
[
-0.22446837,
0.18409961,
0.52793918
],
[
0.33849358,
0.81407986,
0.52308361
],
[
-1.74911852,
0.10613683,
-0.43828396
],
[
-0.00997814,
-0.03851913,
-0.07347798
],
[
0.87300651,
-0.16764045,
0.42108389
],
[
0.66584521,
-0.26549133,
0.03203182
],
[
-0.36954137,
0.98689861,
-0.1098329
],
[
0.49034833,
0.51390368,
-0.53257655
],
[
0.68793132,
0.4752785,
-0.73729513
],
[
-0.15806369,
-0.24397896,
0.31659997
],
[
1.04922734,
0.29976343,
0.44586086
],
[
-0.04569239,
0.39451266,
-0.19209832
],
[
-0.80314945,
0.12391415,
0.00736663
],
[
0.56525053,
-0.06595685,
-0.34970387
],
[
-0.07735983,
-0.25574612,
-0.10497459
],
[
0.44947785,
0.24369165,
-0.45491855
],
[
-0.59699532,
-0.27037255,
-0.04376631
],
[
-0.39588124,
-0.33398715,
0.22562321
],
[
-1.17267821,
-0.6339802,
0.23149659
],
[
-0.20156436,
-0.19445135,
-0.61749569
],
[
1.01412363,
-0.01386269,
0.05092836
],
[
-0.21939499,
1.80781809,
-1.09005267
],
[
0.28908425,
0.23858679,
1.32315835
],
[
0.09606878,
-0.11810684,
-0.08216866
],
[
-0.23978006,
0.50802832,
0.21004659
],
[
0.16216241,
-0.00146804,
-0.5358206
],
[
-0.50440941,
-0.02989951,
-0.1616814
],
[
0.22348098,
0.50746033,
-0.31953206
],
[
0.00532441,
0.26576141,
0.10832487
],
[
0.1056923,
0.35645978,
0.3640026
],
[
-0.40529276,
0.65623116,
0.95811616
],
[
0.39984224,
-0.1680312,
-0.12608187
],
[
-0.1324641,
0.18569761,
0.20888511
]
] |
[
[
0.019059553337354505,
-0.007530982204680539,
0.003904918807812877
],
[
-0.007530982204680539,
0.014078355149594754,
0.007016043670882656
],
[
0.003904918807812877,
0.007016043670882656,
0.0228500498663624
]
] | true
| null | null | null | null | null | 2.681914
| 1.009904
| null |
CO_1841991805483018266045240
|
1841991805483018266045240781697229322506173802967023190729936490942657852707206535968848384858479595691756949017750232950027258182039022712723969894221559
|
8554225163415932681068723456912111498735788543058145804727509164317181096943717245097525528800765856532933562249464626659471491259001291196304176978781989
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08000714,
1.57755968,
8.902324
],
[
1.06948414,
10.43947581,
6.47025366
],
[
2.0244289,
5.62001117,
4.12089697
],
[
2.35932023,
7.03406583,
1.02403157
],
[
11.0063533,
5.30831857,
10.2715816
],
[
9.19718758,
8.54406739,
4.84901131
],
[
7.49762665,
0.17361857,
7.75515709
],
[
5.89012954,
2.52827647,
6.18997823
],
[
9.72557042,
2.60221539,
0.21515543
],
[
9.66846813,
0.51835382,
5.2588806
],
[
1.33382681,
10.08111542,
9.88199085
],
[
5.89983353,
6.5626943,
4.53624149
],
[
4.51384557,
10.28255756,
5.96699828
],
[
6.34908003,
2.79579482,
10.03683217
],
[
5.23388953,
6.3879805,
9.55999221
],
[
10.86411634,
5.9982164,
7.01794727
],
[
7.38177258,
5.02347518,
1.29041979
],
[
3.92087533,
1.00089458,
2.93722738
],
[
8.25008853,
7.82885752,
8.179322
],
[
10.22188691,
6.13957204,
2.17942407
],
[
2.54781915,
2.03293354,
5.80360542
],
[
4.21585266,
9.61001433,
0.28870608
],
[
0.43810797,
2.80407275,
3.38016174
],
[
9.04999563,
10.62507538,
10.91027485
],
[
2.87018578,
7.62083359,
6.99919301
],
[
3.0940278,
1.25496079,
11.03160619
],
[
2.76641888,
4.07080393,
8.51931424
],
[
3.73360623,
4.17436939,
0.75898884
],
[
7.17379216,
8.04950223,
0.31660601
],
[
7.44964011,
10.96959287,
2.18409592
],
[
3.33125354,
8.58738207,
3.77866193
],
[
8.47414967,
3.78571741,
4.79385917
],
[
0.96732218,
5.34865313,
8.68863065
],
[
7.61197785,
7.37395451,
4.99472894
],
[
5.80722951,
0.30447376,
6.39109556
],
[
10.51606142,
10.00590487,
5.64816182
],
[
3.86320644,
8.36718998,
1.79746955
],
[
0.19818705,
4.87218579,
3.30299141
],
[
10.0357059,
2.17081474,
4.21422086
],
[
3.57165664,
6.09419662,
8.14384589
],
[
9.68910015,
7.63644605,
6.62942671
],
[
7.89194001,
9.6314444,
7.2261774
],
[
1.28537055,
6.4538794,
6.0003186
],
[
8.31524591,
8.62848399,
10.01461481
],
[
9.21303558,
0.94634869,
7.12342902
],
[
1.64117386,
8.89119611,
8.12966322
],
[
3.6478387,
6.01569835,
11.16685237
],
[
2.88808568,
0.0233774,
6.53445109
],
[
9.78862878,
4.87917477,
0.53444575
],
[
1.92778975,
3.82842155,
5.02214373
],
[
2.68238794,
3.43320749,
10.43565945
],
[
5.01530454,
1.5535996,
10.46172875
],
[
8.59618423,
0.8064532,
1.01102468
],
[
5.71856331,
3.84586373,
0.84544589
],
[
8.48730418,
9.50663263,
1.25046681
],
[
10.8808562,
9.91644085,
10.73759833
],
[
2.86184701,
5.1956327,
2.21246285
],
[
2.2103559,
8.69536675,
11.13309722
],
[
6.67831044,
4.40353211,
5.29286291
],
[
10.21992939,
7.55273268,
3.52442125
],
[
8.60178658,
10.44725615,
3.98315467
],
[
1.29733965,
0.94308102,
10.30813221
],
[
3.30871849,
10.77455612,
10.11677926
],
[
9.84452154,
6.21681907,
8.82243854
],
[
9.81666206,
4.57636521,
6.04642625
],
[
8.54637556,
6.8732297,
1.38190796
],
[
6.08233232,
9.73379341,
1.12170306
],
[
5.99675863,
6.09029665,
2.67848173
],
[
5.1504134,
8.58162496,
4.59708537
],
[
2.28318995,
8.91637615,
5.49096725
],
[
9.87134402,
1.09558131,
10.20428985
],
[
6.53576112,
6.13819924,
11.18560085
],
[
4.45749941,
8.79010309,
7.21568827
],
[
0.18822848,
10.98852365,
8.24235
],
[
5.1430339,
4.2805615,
9.50053925
],
[
2.05728403,
1.56950686,
3.79424177
],
[
1.41846196,
2.69153746,
7.82721473
],
[
0.44248299,
6.41979863,
0.55835065
],
[
3.33512077,
11.18343849,
1.30124053
],
[
5.93356432,
0.83294668,
2.64384333
],
[
4.42682669,
2.0363605,
4.78947667
],
[
6.74026632,
6.71260998,
8.21852927
],
[
7.56020622,
0.0185876,
9.69395928
],
[
3.65711262,
6.59483646,
4.86567164
],
[
0.47710881,
0.85641312,
5.88839306
],
[
1.72720095,
7.37878872,
2.92181851
],
[
8.63717171,
4.67777874,
2.98235344
],
[
10.94022668,
3.32191889,
10.00705924
],
[
3.22183942,
2.36826752,
1.52425606
],
[
7.93471541,
3.38825081,
11.19823885
],
[
11.09004549,
2.29617487,
1.66183398
],
[
3.70831482,
10.565583,
3.97956297
],
[
7.63629129,
1.96577955,
5.19867604
],
[
5.38714811,
8.24566298,
10.34608609
],
[
6.64715599,
2.25912123,
8.06513316
],
[
3.93028056,
3.06954125,
7.08904587
]
] |
[
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_5826"
] | 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_3269838680649034862717934
|
3269838680649034862717934212259892068236133167766818678147461245262572977277854856569817784891589194832274840741352679897144495122442161540917678714146824
| 2025-04-16T20:58:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.578931
|
[
[
-0.75248401,
0.42879551,
0.8776094
],
[
0.18040569,
0.74905018,
1.87210557
],
[
-0.59152245,
-0.63182008,
-0.61875231
],
[
-0.37723713,
-0.04206882,
0.32541188
],
[
-0.13002371,
-0.21086196,
-1.03738582
],
[
0.83970198,
-0.09821101,
-0.56457146
],
[
0.11166269,
-0.61001738,
0.70427103
],
[
-0.3910951,
-0.08280546,
0.06348435
],
[
-0.01047551,
-0.43795547,
-0.93216639
],
[
-0.34403004,
0.50822324,
0.26661614
],
[
0.35993339,
-0.08316546,
0.30514942
],
[
-0.47262383,
0.44439695,
0.41087963
],
[
-0.20750762,
-0.14047427,
0.17328779
],
[
-0.35381418,
-1.06708462,
-0.25315183
],
[
0.71709112,
0.81134831,
-1.66416656
],
[
-0.386529,
0.34504052,
0.49331926
],
[
-0.34665081,
0.71291373,
-1.49619459
],
[
-0.52794615,
-0.37898889,
-0.86334655
],
[
0.19520044,
-0.8311413,
-0.73115044
],
[
-0.10448341,
0.70053372,
0.34391977
],
[
0.2802845,
-0.00560374,
0.67560785
],
[
-0.53389667,
0.10708219,
-0.50723263
],
[
0.40018963,
0.63693705,
1.1713323
],
[
1.09780454,
0.6831821,
0.20670015
],
[
0.80810735,
0.40538174,
-0.67157683
],
[
-0.0664268,
-0.66838304,
-0.06811505
],
[
-0.58852929,
0.52467438,
-0.11453818
],
[
-1.68003536,
-0.74264463,
0.54616205
],
[
-0.49637731,
-1.1359663,
-0.50447139
],
[
0.15974713,
0.6509202,
0.75859888
],
[
-0.17756617,
0.1757017,
1.09974943
],
[
-0.09596744,
-0.14691994,
-0.07879697
],
[
-0.01352865,
-0.01054869,
0.3455999
],
[
-0.83330697,
-0.14903488,
-0.33095001
],
[
0.14977076,
0.11067036,
-0.96139448
],
[
-1.08969289,
0.21914454,
-0.62021438
],
[
-0.22968406,
-0.15380906,
0.06299884
],
[
-0.12845421,
-0.5227117,
-0.2327773
],
[
-0.01954119,
-0.06092658,
-0.11643616
],
[
-0.21108399,
-0.55407039,
0.12864909
],
[
-0.09644646,
-0.17248359,
-0.06895473
],
[
0.18058119,
0.49109662,
-0.07079578
],
[
-0.16101805,
0.15803902,
0.50058403
],
[
-0.20353121,
0.21996536,
1.56182372
],
[
-0.56738268,
-0.11691763,
-0.1301835
],
[
0.04043168,
-0.26499606,
0.26212488
],
[
-0.5427842,
0.7508011,
0.18643884
],
[
-0.31386861,
-0.21208363,
-0.13046192
],
[
0.80749402,
-0.17392427,
0.81731959
],
[
0.0222867,
-0.66993446,
-0.1266928
],
[
0.58215441,
0.56102255,
-0.08551742
],
[
1.14697438,
0.22283659,
-0.45814139
],
[
-0.42157884,
-1.47774632,
0.87463209
],
[
0.81575879,
-0.34831149,
0.50574806
],
[
-0.43879064,
0.08241732,
-1.61284639
],
[
0.19489018,
0.47300921,
-0.50427873
],
[
0.24288128,
-0.09386093,
-1.03119901
],
[
-0.14883647,
0.14237335,
0.16543303
],
[
0.44904056,
-0.21152171,
-0.32724713
],
[
-0.19803434,
0.03817851,
0.33321697
],
[
0.00492906,
-0.28002723,
-0.40454874
],
[
0.92212466,
-0.45894753,
0.64449982
],
[
-0.72240666,
-0.04371011,
0.7660983
],
[
0.71624728,
-0.32704144,
-0.21770435
],
[
-0.05910013,
-0.4022791,
-0.31514151
],
[
0.22406658,
-0.03138728,
0.71466016
],
[
0.46036236,
0.58361233,
-0.15678798
],
[
-0.2646899,
0.0383961,
0.50892198
],
[
1.80719442,
-0.50045132,
-0.14075602
],
[
0.00734368,
-0.31636177,
-0.92481818
],
[
0.16857868,
-0.08057492,
-0.54316144
],
[
0.01707535,
0.256431,
-0.11063563
],
[
0.14352831,
0.74341477,
0.44903974
],
[
-0.03294959,
0.70944266,
-0.60917477
],
[
-0.58625266,
0.82044157,
-0.19144417
],
[
-0.08675073,
-0.27392615,
-0.51620436
],
[
-0.00189486,
0.36435985,
0.0721391
],
[
0.17414015,
-0.02940642,
0.1169121
],
[
-0.5776882,
-0.36061004,
-0.26684715
],
[
0.7918958,
-0.161585,
-0.08511252
],
[
-0.32824375,
0.21369937,
-0.0905802
],
[
0.1590343,
-0.02171913,
0.35596163
],
[
0.17840471,
0.05688285,
0.70887351
],
[
-0.43415904,
-0.93510638,
-0.04317109
],
[
0.70724009,
-0.22792207,
0.2133912
],
[
0.84553254,
0.38530529,
-0.33425023
],
[
0.39321455,
-0.26614181,
0.54932343
],
[
0.01486327,
-0.37904842,
0.21602551
],
[
0.21660956,
0.37084864,
0.04077226
],
[
0.03086909,
-0.14072239,
0.03468771
],
[
-0.66862674,
-0.44413352,
-0.63548982
],
[
0.14864936,
0.47368066,
-0.13510936
],
[
0.03385626,
0.75331315,
0.3943408
],
[
0.16510216,
-0.08752984,
0.6153655
],
[
-0.1015484,
0.73370489,
-0.21744115
],
[
-0.0333743,
0.46032051,
0.48947164
]
] |
[
[
0.04500867883966068,
-0.004133972761812504,
-0.0019976435983705
],
[
-0.004133972761812504,
0.03948254630529684,
0.005893774910586937
],
[
-0.0019976435983705,
0.005893774910586937,
0.037102007723916475
]
] | true
| null | null | null | null | null | 2.024451
| 0.834361
| null |
CO_1154540155766068080360867
|
1154540155766068080360867588976526136411500945312937000596286769178803516111686919014858211269363691193794652432361276581770844525944751548053483474461522
|
5295952470877876844943082298400974448026147361604297808152390581552902407016283728974963648399200173655118919161817071868196937641761500495377336015907396
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26395874,
1.37415379,
8.33677161
],
[
1.04750617,
10.25367072,
6.36084191
],
[
2.01962607,
5.71152596,
4.15617504
],
[
2.32893834,
7.05731384,
0.97310841
],
[
11.21572137,
5.05607767,
10.17684752
],
[
9.22149071,
8.5600731,
4.78928158
],
[
7.47915653,
0.52402652,
8.14365918
],
[
5.91566397,
2.63933564,
6.2513503
],
[
9.65853653,
2.46478748,
0.04056297
],
[
9.72525739,
0.68141234,
5.31055876
],
[
1.36464761,
9.9678369,
9.74137855
],
[
5.99332408,
6.55292335,
4.44570251
],
[
4.49440905,
10.54311628,
6.04028824
],
[
6.08792481,
2.73537353,
10.15543274
],
[
5.21168237,
6.3862098,
9.74561557
],
[
10.86144845,
6.01454829,
7.06830758
],
[
7.34948178,
4.8868468,
1.29140875
],
[
3.95775098,
1.02208798,
3.12720515
],
[
8.28869001,
8.03794019,
8.28521343
],
[
10.27023112,
5.94968004,
1.99615374
],
[
2.45696,
2.13330192,
5.91477256
],
[
4.25307205,
9.65381562,
0.16763102
],
[
0.72419703,
2.78032919,
3.04953609
],
[
9.38231188,
10.39847212,
11.14582121
],
[
2.79800691,
7.48510115,
6.92741102
],
[
2.54349874,
1.24947615,
11.30154181
],
[
2.89066293,
4.0696022,
8.64308619
],
[
3.65279526,
4.17074054,
0.66280356
],
[
7.28665262,
8.17286416,
0.44700257
],
[
7.44711736,
11.01740335,
2.29366401
],
[
3.35029206,
8.55108548,
3.6748496
],
[
8.64619309,
3.78533209,
4.74709373
],
[
0.99618648,
5.17377777,
8.30260973
],
[
7.64695013,
7.43468034,
5.07546366
],
[
5.85779681,
0.40726915,
6.94673629
],
[
10.68631625,
10.07025469,
5.36440426
],
[
3.66064653,
8.47545642,
1.69028338
],
[
0.28884974,
4.82861733,
3.11353049
],
[
10.30546908,
2.33174886,
4.19556528
],
[
3.5852981,
6.18621297,
8.2643001
],
[
9.76170048,
7.77744186,
6.69554212
],
[
7.7795546,
9.834063,
7.73882328
],
[
1.17688489,
6.48244686,
5.89746497
],
[
8.4152317,
8.84406235,
10.15911281
],
[
9.39675637,
1.05031828,
7.29296125
],
[
1.70172,
8.83007669,
7.93817273
],
[
3.74229521,
6.0181324,
11.21269468
],
[
2.84326054,
0.09866011,
6.63912277
],
[
9.75925227,
4.61343822,
0.27346002
],
[
1.96382463,
3.85369936,
4.92237933
],
[
1.91765105,
3.99505024,
10.51851869
],
[
3.91070695,
2.35982666,
10.58296174
],
[
8.69155934,
0.84163157,
1.09399211
],
[
5.54070669,
3.83179481,
0.77544988
],
[
8.64766843,
9.46715016,
1.55349469
],
[
11.17656496,
9.70604134,
11.0972231
],
[
2.96393521,
5.24566173,
2.30625794
],
[
2.43741064,
8.50528248,
10.83734279
],
[
6.6273653,
4.38034924,
5.34261119
],
[
10.05985404,
7.41588065,
3.43209844
],
[
8.42899676,
10.62466842,
4.1588061
],
[
0.94653177,
0.836986,
10.07144044
],
[
3.23463456,
10.87063853,
10.10531047
],
[
9.98649577,
6.31986508,
8.96140024
],
[
9.73734715,
4.7522745,
6.07930551
],
[
8.51629152,
6.72103146,
1.18708817
],
[
6.11577862,
9.67336045,
1.28296744
],
[
6.2747925,
5.85972522,
2.67822976
],
[
5.22703719,
8.33575342,
3.97333365
],
[
2.18289091,
8.98843017,
5.38369112
],
[
9.47910929,
0.76409518,
10.02198479
],
[
6.60763806,
6.16837289,
11.17785517
],
[
4.39717952,
8.69983319,
6.7147388
],
[
0.13513322,
10.63446429,
8.23623521
],
[
4.98775764,
4.29670045,
9.43601293
],
[
1.96142843,
1.41031987,
4.0271063
],
[
1.67261597,
2.51234701,
7.85295842
],
[
0.41587236,
6.33740096,
0.493825
],
[
3.6137576,
0.04250746,
1.29393524
],
[
5.87740963,
0.88357821,
2.67789407
],
[
4.49934035,
1.69620817,
5.00308562
],
[
6.68402325,
6.95899044,
8.3647914
],
[
6.46989394,
0.75569069,
9.82648104
],
[
3.70646833,
6.67881109,
4.92543208
],
[
0.33912338,
1.02801742,
6.19307607
],
[
1.64989535,
7.38310335,
2.97113582
],
[
8.71381907,
4.53317243,
2.8303359
],
[
10.61939916,
3.14391386,
9.61037642
],
[
2.71202819,
2.45412558,
1.74296784
],
[
7.74193732,
3.21062996,
11.18885232
],
[
11.27057486,
2.36436721,
1.34275223
],
[
3.85338689,
10.53659295,
4.06211416
],
[
7.87596613,
1.94877944,
5.23064905
],
[
5.41886349,
8.37556127,
10.44221711
],
[
6.8149787,
2.55062424,
8.08717797
],
[
4.02339735,
3.16883105,
6.99374645
]
] |
[
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_1693"
] | 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_3764102712037703096795754
|
3764102712037703096795754854094837206863629471375822654760136628009107608901482034883750266969781033911060360076622327493178494850151190603659654337224432
| 2025-04-16T17:55:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.840583
|
[
[
0.30713521,
0.04068456,
-1.03376249
],
[
0.20383747,
-0.48535612,
-0.31772064
],
[
0.38782103,
-0.29035278,
0.74567927
],
[
-0.6898675,
-0.36624737,
-0.07725268
],
[
0.10026173,
0.24122725,
-0.14599805
],
[
-0.91064036,
0.49465853,
1.56868208
],
[
-0.28228672,
-0.86658601,
-0.00621637
],
[
-1.18945374,
0.16281034,
-0.35673435
],
[
-0.36699956,
0.64251424,
-0.21282191
],
[
0.53852691,
-0.77594943,
-0.71256601
],
[
-0.83722751,
-0.21298916,
0.33445051
],
[
0.85149061,
-2.40452102,
0.51014354
],
[
-0.49756461,
1.33893803,
0.67333617
],
[
0.95619648,
-0.51042552,
0.64853288
],
[
0.7706353,
0.23765708,
-1.77218843
],
[
0.07700011,
0.87292837,
0.399042
],
[
-0.06630846,
-0.51407022,
-0.14605345
],
[
0.24113106,
0.20997989,
0.05009339
],
[
-0.04525328,
0.13964815,
0.47408221
],
[
1.77958799,
-0.80385754,
-0.32145044
],
[
0.51601235,
-1.11071702,
0.412749
],
[
0.44358397,
-0.35183894,
0.80794868
],
[
-0.42304183,
1.73756345,
-0.2237041
],
[
-1.89181461,
-0.11873721,
0.18393473
],
[
-0.88633949,
0.73249153,
0.58321453
],
[
1.45722664,
2.03020948,
1.00738862
],
[
-0.55522798,
0.11696857,
0.01048336
],
[
-0.17607737,
-2.20489702,
-1.42052058
],
[
0.36228373,
-1.11886502,
-1.43373861
],
[
-0.22818138,
0.40118913,
1.28405598
],
[
-0.86962919,
0.33799146,
1.84171008
],
[
-0.54846338,
0.439344,
0.15415023
],
[
-0.30077225,
0.07426874,
-0.44941405
],
[
0.57109007,
0.40941054,
-0.14278335
],
[
0.32042851,
-0.78603016,
0.58733877
],
[
0.31240504,
0.33262246,
-0.15588994
],
[
-0.19828482,
-0.19595754,
-0.78421494
],
[
-0.43759983,
-0.00319588,
-0.57115954
],
[
-0.43543352,
-0.00164548,
0.26709554
],
[
0.82698292,
-0.73546786,
0.27360196
],
[
-0.50807305,
-1.12058019,
-0.44235005
],
[
0.22927322,
0.06515529,
0.48269775
],
[
0.2331129,
-0.16353958,
-0.03551817
],
[
0.02570453,
0.39963411,
0.14272341
],
[
-0.69579281,
0.05495916,
0.48882372
],
[
0.01054653,
-0.36077871,
-0.065721
],
[
-1.52069138,
0.29962149,
0.72412708
],
[
0.05775447,
-0.3211055,
0.02456463
],
[
0.58011679,
-0.03229312,
-0.12148123
],
[
-0.72487884,
1.38473213,
-1.21429118
],
[
2.02331373,
0.33003033,
0.81001734
],
[
-0.53769999,
0.02844185,
-0.51312666
],
[
0.83444753,
0.7132487,
-0.60514987
],
[
0.20101969,
0.7948086,
0.09431428
],
[
1.01016713,
-0.50992826,
-0.62251666
],
[
1.33200576,
-0.28523084,
-0.2973446
],
[
-0.47369031,
0.93191784,
0.38820561
],
[
-0.29265027,
-0.38815612,
-0.06373507
],
[
0.70126324,
-0.4425418,
-0.4980794
],
[
-0.14577354,
-0.18557963,
0.22777735
],
[
-0.10995487,
-0.28452509,
0.56531037
],
[
-0.95588575,
-0.19837541,
-0.48050374
],
[
0.55810703,
1.10219175,
-0.10616441
],
[
-0.12041635,
0.04710912,
0.31978574
],
[
0.3856216,
0.56993579,
0.17382594
],
[
-0.52199936,
0.67344726,
0.01745114
],
[
-1.45576625,
0.27351975,
-0.24315272
],
[
-0.33737248,
0.19379865,
-0.07650707
],
[
0.12794,
1.84611195,
-1.1674723
],
[
-0.5374488,
0.37311303,
-0.40520668
],
[
0.11824343,
0.37409617,
-0.2238426
],
[
0.69831264,
0.02877259,
0.62802952
],
[
0.10574277,
-1.39376139,
0.46898349
],
[
-0.07933264,
0.45836447,
-0.90526188
],
[
-0.59145403,
-0.46679522,
0.19103496
],
[
0.32731368,
-0.79508821,
-0.02093493
],
[
-0.33042992,
-0.17658168,
-0.02525687
],
[
0.61419101,
-0.19100155,
0.46701117
],
[
-0.10398754,
-0.63113203,
0.41999349
],
[
-0.01371427,
-0.00472443,
0.22825289
],
[
0.38947096,
0.0033307,
-0.85668737
],
[
-0.32981081,
0.64963881,
-0.2148381
],
[
-0.02372562,
0.9644115,
-0.35924908
],
[
0.15225544,
-0.0331748,
0.51597232
],
[
-0.09979303,
0.0329848,
0.07343175
],
[
0.78445932,
0.62619819,
-0.49531383
],
[
0.87570198,
0.08818001,
0.34438936
],
[
-0.6461506,
-0.64425906,
-0.14444768
],
[
0.26136245,
-1.21356169,
-0.04315675
],
[
-0.97197947,
-0.29694875,
0.13070869
],
[
-0.38346147,
-0.48152385,
-0.53922754
],
[
-0.11288667,
0.2663221,
-0.4625294
],
[
0.36279983,
0.08493847,
0.19784392
],
[
-0.23720184,
-0.19246452,
0.31309597
],
[
0.25249191,
0.10694988,
0.08231992
],
[
0.49801139,
-0.08850035,
0.23776569
]
] |
[
[
0.042045031250277504,
0.0000342868191227073,
-0.00835883766254992
],
[
0.0000342868191227073,
0.033053192271372336,
0.008841477004530762
],
[
-0.00835883766254992,
0.008841477004530762,
0.028295289246802125
]
] | true
| null | null | null | null | null | 2.694456
| 0.995519
| null |
CO_6702829139819019121284306
|
6702829139819019121284306836041694906797193257382148194215249755983638822385653692611187753466385813071912782805303549069015785546419237886140997771388380
|
8998155142229793887243640094569620556379018769449730466959860399025363119275894868124562501657285254139029602421750192026232526416898573800948988059098435
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18071124,
1.36599016,
8.62818307
],
[
1.00305003,
10.32911499,
6.52000092
],
[
1.7974717,
5.59909671,
4.02399215
],
[
2.2833284,
7.11138333,
0.96778544
],
[
11.23799968,
5.04066007,
10.19624926
],
[
9.36018152,
8.60321014,
4.57066305
],
[
7.43682219,
0.48868467,
8.19718089
],
[
5.91126357,
2.69250251,
6.28154695
],
[
9.68128094,
2.36055311,
0.15427461
],
[
9.62296151,
0.73746111,
5.4755202
],
[
1.53934589,
9.8730967,
9.68413656
],
[
5.97486065,
6.60891955,
4.5299511
],
[
4.52499374,
10.74172761,
5.88801227
],
[
5.99604374,
2.74022779,
10.13523963
],
[
5.18013738,
6.5230965,
9.71561889
],
[
10.84886155,
5.91399569,
6.99005947
],
[
7.11285753,
4.9022798,
1.28308413
],
[
3.93156748,
1.02946261,
3.0626829
],
[
8.45127768,
7.9912791,
8.24414777
],
[
10.06647696,
5.89739133,
2.01093653
],
[
2.41993243,
2.18092025,
6.09985811
],
[
4.28835476,
9.65672278,
0.09854262
],
[
0.7549664,
2.52741576,
3.1908344
],
[
9.65893352,
10.31474776,
11.23362398
],
[
2.96134188,
7.56768451,
6.6256082
],
[
2.60161005,
1.1490552,
11.25648101
],
[
2.85058793,
4.28017936,
8.59623838
],
[
3.57652982,
4.2680104,
0.70668585
],
[
7.28136228,
8.22074035,
0.45025053
],
[
7.44238308,
11.01209602,
2.25289145
],
[
3.44950935,
8.49573303,
3.63495054
],
[
8.6108509,
3.72292133,
4.6875626
],
[
0.99053994,
5.21654886,
8.31990655
],
[
7.69903956,
7.50253427,
4.92261589
],
[
6.01066577,
0.55403771,
6.69400119
],
[
10.54219382,
10.15398018,
5.47084256
],
[
3.59455616,
8.5822635,
1.6934245
],
[
0.20786735,
4.7012385,
3.19643664
],
[
10.30988364,
2.21140977,
4.25874453
],
[
3.47535727,
6.42403996,
8.20531301
],
[
9.90511141,
7.83279171,
6.65571422
],
[
7.79502737,
9.8430121,
7.75704573
],
[
1.1696896,
6.43262516,
5.85248688
],
[
8.60521229,
8.7425473,
10.25146213
],
[
9.33667474,
1.08728298,
7.44048878
],
[
1.9279248,
8.93571943,
7.88349609
],
[
3.81259077,
6.13789697,
11.22884291
],
[
2.81375714,
0.11152391,
6.65283753
],
[
9.96977675,
4.47426341,
0.44926474
],
[
1.97872447,
3.62762327,
4.86423675
],
[
1.80395583,
4.15732125,
10.48292543
],
[
4.02765318,
2.28896406,
10.58378857
],
[
8.713533,
0.64628892,
1.138827
],
[
5.47932285,
3.6633578,
0.82662128
],
[
8.59556099,
9.43147114,
1.48544601
],
[
0.09149213,
9.71958842,
11.19701288
],
[
2.91061857,
5.25922411,
2.21349395
],
[
2.5935348,
8.49860303,
10.80073758
],
[
6.66018475,
4.4075549,
5.47026453
],
[
10.22776785,
7.47624371,
3.28612352
],
[
8.52046952,
10.62164445,
3.97877081
],
[
1.15179548,
0.72065768,
10.08039588
],
[
3.27587277,
10.78334944,
10.11434692
],
[
10.03247301,
6.24127357,
8.83303291
],
[
9.75683908,
4.55285231,
6.02241508
],
[
8.41051316,
6.62102585,
1.26361634
],
[
6.20221177,
9.72678609,
1.23649781
],
[
6.19166849,
5.58391828,
2.89079039
],
[
5.34783831,
8.10651616,
3.66382084
],
[
2.16014253,
9.01935203,
5.29982707
],
[
9.72023772,
0.68546526,
10.11404941
],
[
6.40272477,
6.2652239,
11.26845578
],
[
4.54779752,
8.89240577,
6.38364773
],
[
0.08782317,
10.5581754,
8.3888735
],
[
4.97091479,
4.49170865,
9.43335173
],
[
1.95061234,
1.2162945,
4.00880964
],
[
1.71142625,
2.62855886,
8.00804593
],
[
0.32309965,
6.47239188,
0.42914301
],
[
3.58239898,
0.04357731,
1.25980746
],
[
5.88532774,
0.92972098,
2.66449246
],
[
4.34025646,
1.69946882,
5.11891215
],
[
6.93852791,
6.81010552,
8.53007063
],
[
6.56395052,
0.66416525,
9.96041922
],
[
3.66088581,
6.61378321,
4.82279824
],
[
0.35721157,
1.03535931,
6.42337809
],
[
1.69147559,
7.34488481,
2.97323746
],
[
8.57408356,
4.42711015,
2.78027832
],
[
10.74564911,
3.06882397,
9.770072
],
[
2.69200457,
2.60684022,
1.74945412
],
[
7.81392223,
3.25114296,
11.11858644
],
[
11.24321603,
2.11830499,
1.46179047
],
[
4.03866267,
10.50056543,
3.95998709
],
[
7.81201535,
1.98553466,
5.2921113
],
[
5.56429403,
8.52144726,
10.37297451
],
[
6.6298774,
2.5754372,
8.14959961
],
[
3.92332319,
3.40679355,
6.98758861
]
] |
[
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_3168"
] | 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_3281280752518519700790485
|
3281280752518519700790485422996529819977178518846551249932380124260151348311427044852988513634746062994525618634327277206096367766595492180521443100338941
| 2025-04-16T17:07:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.880491
|
[
[
1.46545263,
-0.00334987,
-0.07545919
],
[
0.36380885,
-0.43802274,
-1.14788864
],
[
0.38936556,
0.41102747,
-0.81119477
],
[
0.11523662,
-0.50832742,
0.60181309
],
[
-0.12114566,
-0.2698779,
1.03951291
],
[
-0.18475004,
-0.87158355,
-0.11089739
],
[
0.13945873,
0.61192546,
1.76244316
],
[
0.7718301,
1.07027755,
0.94585177
],
[
-0.15766092,
0.13503378,
-0.08422348
],
[
0.0268586,
-1.1554116,
0.58497958
],
[
0.3592326,
0.39009312,
-0.70577725
],
[
0.25976421,
-0.43101957,
1.46537075
],
[
-1.34433586,
-0.76416684,
0.37381876
],
[
2.22101715,
1.1973177,
-0.88787036
],
[
0.26674333,
0.73693939,
-0.26626942
],
[
0.09303554,
1.66861115,
1.85287041
],
[
0.5903047,
0.42329436,
-0.18867567
],
[
0.2066317,
0.27237479,
-0.52937796
],
[
-0.85879147,
0.49772844,
-0.69827591
],
[
-0.58650539,
0.74928991,
-0.6778335
],
[
-0.26642867,
-0.69587988,
0.65931925
],
[
0.38990363,
-0.8474794,
0.89948197
],
[
0.557932,
-0.85607337,
-1.36719226
],
[
-0.63301861,
-0.1028609,
0.23435459
],
[
-0.36759458,
0.34618741,
0.55949181
],
[
-0.41802714,
-0.1226193,
0.02582662
],
[
-0.10178267,
-0.80771316,
0.57823552
],
[
-1.03597177,
-1.2014688,
0.34569298
],
[
-0.73876687,
-2.55096991,
-0.06463468
],
[
0.81015107,
-0.28463891,
0.53520857
],
[
-0.43803669,
-0.16986828,
-1.52794935
],
[
-1.54558458,
-0.09702239,
1.49606117
],
[
0.56577176,
-0.61636799,
-0.09684355
],
[
0.52923594,
0.66257795,
0.23167407
],
[
-0.57052597,
0.32340407,
-0.54360473
],
[
0.57746418,
-0.41187618,
0.3760206
],
[
-0.47277046,
-0.16199587,
1.13879345
],
[
-0.82044371,
0.3045224,
0.11499705
],
[
-0.51100296,
0.45918191,
-0.38596155
],
[
0.46882672,
0.53230027,
-0.03546253
],
[
-0.61015736,
0.00030028,
0.87085436
],
[
0.67214475,
-1.7883566,
-0.231738
],
[
0.3312752,
-0.27702991,
-0.92579289
],
[
0.50555061,
0.22639699,
-0.99437255
],
[
-0.24428181,
0.70656793,
-0.48339065
],
[
0.5269824,
-0.48836701,
-0.99189475
],
[
0.46413228,
0.1554629,
-0.25173014
],
[
0.60956873,
-0.92012984,
-0.2389162
],
[
-0.35795104,
-0.19299778,
0.37899708
],
[
0.14653173,
1.24593795,
0.18618641
],
[
0.04514539,
-0.17415455,
0.92378088
],
[
-0.10384378,
-0.82373885,
-0.20031331
],
[
0.00838258,
-0.22387581,
0.39826123
],
[
-0.24422775,
-0.57433861,
-0.49727491
],
[
0.88581278,
1.02254685,
0.06022589
],
[
-0.72147713,
0.0192029,
0.35433942
],
[
0.00567921,
0.23331599,
0.56499349
],
[
0.16799993,
1.12780441,
-0.17179911
],
[
0.46245191,
-0.15485075,
-0.31095999
],
[
0.19681042,
-0.26321928,
-0.3221334
],
[
-0.0596062,
-0.04026531,
-0.2329689
],
[
-1.30790389,
0.3250882,
-0.38213563
],
[
0.37842922,
0.29770034,
-0.21590915
],
[
-0.36153291,
-0.18930163,
-0.72233455
],
[
-0.62693249,
-1.40658238,
-0.91754504
],
[
0.82015092,
-0.47478456,
0.85595074
],
[
0.6463957,
0.43184723,
0.00623108
],
[
-0.13370559,
0.23467253,
-1.05025597
],
[
0.47476802,
0.16728131,
0.43800663
],
[
-0.87964005,
0.15058464,
-0.0148341
],
[
-0.30422642,
-0.15678301,
0.82036856
],
[
-0.72586395,
0.47515409,
-0.22425879
],
[
0.58616163,
0.83430663,
-0.1245913
],
[
-0.18618938,
-0.88385344,
-0.14319372
],
[
0.0519315,
-1.09905725,
0.16753871
],
[
-0.48126109,
0.40032799,
0.49063207
],
[
-0.48550398,
0.37166744,
-0.26367105
],
[
-1.14230657,
-0.31892161,
-0.35982233
],
[
-0.32402124,
-0.33970244,
-0.17860473
],
[
-0.40761067,
0.4176037,
0.31658247
],
[
-0.69246207,
-0.04618575,
-0.24761168
],
[
0.49273214,
0.40160042,
-0.18923004
],
[
0.84311021,
0.45241939,
-0.52134319
],
[
0.18851823,
-0.06322477,
-0.21040989
],
[
0.18147302,
0.86821987,
-0.41871536
],
[
0.27113426,
-0.19932716,
0.18691221
],
[
0.4998467,
0.49465337,
-0.47282156
],
[
-0.53245132,
0.88979629,
0.44616094
],
[
-0.34325736,
0.20072074,
0.00587277
],
[
-0.45918839,
0.05005907,
-0.25102708
],
[
-0.24769686,
-0.14223259,
0.33166534
],
[
0.32231795,
0.52133641,
0.16002911
],
[
1.48474454,
0.15880357,
-0.95618189
],
[
-0.03267547,
1.24164287,
0.09417291
],
[
-0.68175288,
0.13077744,
0.50913684
],
[
0.32942744,
-0.48671376,
-0.55481169
]
] |
[
[
0.012123805058583965,
-0.009004329087511299,
0.0046033359520109155
],
[
-0.009004329087511299,
0.012122998605672826,
0.0021182360895426193
],
[
0.0046033359520109155,
0.0021182360895426193,
0.02188433274135066
]
] | true
| null | null | null | null | null | 2.674846
| 1.020882
| null |
CO_1176280886442155364873980
|
11762808864421553648739804068576992000362760779240551242592462327761082066457367098556084775723353053580192098997962242749843023088989257495256840684376853
|
11070234953787887677652360011359448122682149776583197802332620918975193901368327421699953010852108619780998893598888060698510616970345922986839469149560424
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08707111,
1.61578592,
8.91057746
],
[
1.01308733,
10.43230726,
6.49560545
],
[
1.96261396,
5.61414938,
4.17122556
],
[
2.32596739,
7.0323733,
1.05185037
],
[
11.05227242,
5.40821213,
10.22354544
],
[
9.12552114,
8.65799214,
4.85574435
],
[
7.50604938,
0.10541864,
7.78784726
],
[
5.80874416,
2.50632512,
6.14630757
],
[
9.75442623,
2.57611788,
0.2002326
],
[
9.66330502,
0.66425827,
5.34053539
],
[
1.35348902,
9.9189457,
9.82778564
],
[
5.90687575,
6.49424138,
4.56167724
],
[
4.52965086,
10.23263299,
5.92560826
],
[
6.22004222,
2.74646731,
10.01152173
],
[
5.30693534,
6.32967976,
9.57010995
],
[
10.88488941,
5.95079849,
6.9710486
],
[
7.35181906,
5.00319619,
1.247025
],
[
3.90963302,
0.96346673,
2.95734583
],
[
8.40459619,
7.78059601,
8.27895226
],
[
10.20832804,
6.04789025,
2.19159348
],
[
2.53158107,
2.07717509,
5.86368478
],
[
4.15894512,
9.55970772,
0.13546314
],
[
0.46229769,
2.81345849,
3.47532124
],
[
9.09330635,
10.66095618,
10.78580569
],
[
2.76879151,
7.5570907,
7.01930501
],
[
3.09392788,
1.26406284,
11.11929284
],
[
2.82047239,
4.18059917,
8.48463188
],
[
3.82710959,
4.27006739,
0.66764864
],
[
7.21045074,
8.25116314,
0.36431565
],
[
7.38162779,
11.05569531,
2.16140328
],
[
3.36896746,
8.51127038,
3.79286806
],
[
8.53581154,
3.83943636,
4.77462068
],
[
0.91388896,
5.36763273,
8.54655377
],
[
7.59242168,
7.32116436,
5.01067732
],
[
5.88428995,
0.15911675,
6.5953745
],
[
10.52178171,
10.10150204,
5.43875829
],
[
3.77801966,
8.32345893,
1.7391619
],
[
0.28386417,
4.85319361,
3.17068706
],
[
10.08827626,
2.44417902,
4.45026764
],
[
3.56927834,
6.05959742,
8.1548214
],
[
9.90122696,
7.64309978,
6.54878795
],
[
7.88637459,
9.56812546,
7.36312958
],
[
1.21351831,
6.394634,
6.00441208
],
[
8.29093859,
8.62098598,
10.09279732
],
[
9.39213097,
0.64778522,
7.29625555
],
[
1.45710071,
8.75913456,
8.11835304
],
[
3.40471775,
5.98671884,
11.0230381
],
[
2.85772804,
0.14439116,
6.50675385
],
[
9.80257297,
4.77316733,
0.42881739
],
[
1.73324844,
3.68648425,
4.91558942
],
[
2.79446507,
3.30698133,
10.26729892
],
[
4.97937468,
1.55449328,
10.67381738
],
[
8.67223713,
0.81180234,
0.96825562
],
[
5.65487504,
4.03445,
1.1452504
],
[
8.46180374,
9.57449788,
1.12353244
],
[
10.88201929,
9.84314296,
10.51444911
],
[
2.87095415,
5.1888898,
2.17924563
],
[
2.23656851,
8.47759623,
11.00440938
],
[
6.47666199,
4.38302789,
5.38522639
],
[
10.0369304,
7.54194683,
3.54747168
],
[
8.40356033,
10.64339062,
4.02870343
],
[
1.27845159,
0.85273906,
10.38933756
],
[
3.28141835,
10.69142271,
10.0667219
],
[
9.91793068,
6.42519195,
8.96199606
],
[
9.64091806,
4.82038992,
6.10266965
],
[
8.38557762,
6.88745033,
1.35441646
],
[
5.97570164,
9.75325078,
1.17961678
],
[
6.26798571,
5.89746169,
2.84749473
],
[
5.19194459,
8.51822207,
4.55481187
],
[
2.39967054,
9.0200531,
5.53761407
],
[
9.797999,
1.15817187,
9.98283791
],
[
6.81706583,
6.04569844,
10.96115587
],
[
4.32551569,
8.70720284,
7.22733823
],
[
0.61350075,
11.15141427,
8.25130045
],
[
5.07388285,
4.33259145,
9.5720814
],
[
2.04484441,
1.50001637,
3.70403577
],
[
1.59167947,
2.60849264,
7.75960235
],
[
0.42700308,
6.43139148,
0.63261699
],
[
3.5060727,
11.1976402,
1.26963108
],
[
5.92209168,
0.87252306,
2.62269027
],
[
4.43946605,
1.84330789,
4.87666187
],
[
6.76065532,
6.71834035,
8.26077751
],
[
7.35722541,
11.09811009,
9.73616763
],
[
3.65480875,
6.5371218,
4.94341751
],
[
0.4071204,
0.90675927,
5.79641738
],
[
1.70424218,
7.37424353,
3.10196563
],
[
8.70731512,
4.54365011,
2.94535747
],
[
11.04309469,
3.35589973,
9.96000444
],
[
3.37746587,
2.4039181,
1.47850269
],
[
7.82373056,
3.21316121,
11.24199845
],
[
11.15420213,
2.47910089,
1.62832705
],
[
3.7348134,
10.49543745,
3.94972717
],
[
7.66427675,
2.02248565,
5.48847305
],
[
5.29753,
8.06476109,
10.58483893
],
[
6.718933,
2.20492519,
8.09316088
],
[
3.94342975,
3.26837385,
7.03887953
]
] |
[
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_5763"
] | 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_3281123208898878593142658
|
3281123208898878593142658949621081737616342958909638106165889302488576436273942656263951923754054158297008954312540696850186831412358391753926483450826846
| 2025-04-16T17:13:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.506039
|
[
[
-0.2901084,
-0.69379177,
-0.63081878
],
[
-1.14931589,
-0.30935778,
0.6711106
],
[
-0.18103887,
0.2691862,
0.24144439
],
[
0.90595576,
0.82977982,
-1.09856818
],
[
-1.1258192,
-1.31458178,
-0.80015294
],
[
-0.73598913,
-0.01144439,
0.40378722
],
[
-0.121554,
-1.00056075,
1.40373607
],
[
-1.20494273,
0.09157871,
-0.52211949
],
[
-0.88267993,
0.50320127,
0.26251175
],
[
-0.04939873,
0.27704201,
-1.02112901
],
[
1.11898439,
-0.53254621,
0.2978547
],
[
-0.98499022,
0.2427624,
0.46443022
],
[
0.73887294,
0.15493972,
-1.1209521
],
[
-0.27266546,
-0.51349986,
0.35013134
],
[
-0.09884168,
-1.11371751,
0.41692962
],
[
-0.39433602,
-0.52509048,
-0.38809181
],
[
0.55955679,
0.52473245,
-0.83803091
],
[
-0.51594792,
-0.2193979,
-0.09505885
],
[
-0.75095152,
0.16047133,
-0.45823953
],
[
0.16240767,
-0.5582882,
0.61910487
],
[
0.6119344,
0.08796591,
-0.06119148
],
[
-1.78451083,
-0.17288483,
0.19307549
],
[
-0.21718435,
1.28543167,
-0.22337137
],
[
0.5309169,
-0.13175082,
0.0309247
],
[
0.31370931,
-0.2996256,
0.36709579
],
[
-0.74882052,
0.06920339,
1.3578093
],
[
-0.01373029,
-0.23824378,
0.02242074
],
[
-0.34723249,
1.08330143,
-0.04916728
],
[
-0.84148216,
-0.9366105,
-0.884233
],
[
-0.25878853,
0.23344212,
1.52206153
],
[
-0.3902274,
1.15735354,
-0.41091212
],
[
0.6966982,
2.01030558,
0.1081401
],
[
-0.04678508,
0.18118104,
0.15994875
],
[
1.22301584,
0.85937061,
0.21209701
],
[
-0.45343097,
0.11425472,
-0.87009103
],
[
0.59146815,
-0.87994816,
-0.0536669
],
[
0.39308165,
0.02117585,
0.24815457
],
[
-0.88285483,
-0.34974281,
-0.13210474
],
[
0.18104876,
-0.10612131,
-0.49188008
],
[
-0.2275018,
0.16003687,
-0.65565628
],
[
0.08157827,
0.07333935,
0.19296393
],
[
0.06288621,
0.55809788,
0.28920033
],
[
-0.62718857,
0.5119066,
0.73827088
],
[
0.19064766,
0.00688116,
0.24872365
],
[
-0.36134076,
0.16695144,
0.97209751
],
[
0.40073235,
0.18724541,
-0.06681613
],
[
-0.32053722,
-0.44626123,
0.67647977
],
[
-0.13465787,
-0.5723798,
0.72837647
],
[
0.88233384,
-0.25396291,
-0.12640287
],
[
0.05220134,
0.11966596,
0.05379989
],
[
0.41493922,
-0.20791129,
-0.0280614
],
[
1.16471753,
-0.0764245,
-1.03383061
],
[
-0.22016415,
-0.30003223,
-0.79633631
],
[
0.3346093,
0.32347885,
0.26988683
],
[
1.37689978,
2.07375887,
0.61281187
],
[
-0.77635565,
0.05183577,
0.11619674
],
[
0.91387308,
-0.53391377,
-1.29401289
],
[
-0.58161617,
0.23727904,
-0.49267488
],
[
-0.68074684,
-0.40020709,
-0.06239952
],
[
0.28259084,
-0.1769315,
-0.32050004
],
[
-0.0480598,
-0.75538127,
-0.37856725
],
[
0.01304734,
0.45156175,
0.44073976
],
[
0.86513121,
-0.18841136,
-0.23033611
],
[
0.52328816,
-0.02311021,
0.25801555
],
[
0.57642529,
-0.54582183,
-0.44418147
],
[
-1.33093334,
0.72915854,
-0.32842679
],
[
0.61340661,
-0.08830694,
0.36082702
],
[
-0.33766327,
-0.24013045,
-0.53374567
],
[
0.62884774,
-0.47650373,
-0.04106037
],
[
0.24170517,
0.63239397,
-0.2551506
],
[
0.23113949,
0.56701505,
0.01474671
],
[
-0.25323178,
-0.97733431,
0.34742105
],
[
-0.65040697,
-0.05826411,
-0.06518034
],
[
0.6338953,
-0.3074759,
-0.52033092
],
[
0.21601722,
-0.65630438,
-0.06715857
],
[
-0.09101955,
-0.27093769,
-0.56516159
],
[
-0.35369725,
-0.07862507,
0.05859589
],
[
0.84929441,
0.7063834,
0.90195408
],
[
0.15907154,
-0.60143146,
0.27152976
],
[
0.15751389,
-0.67364968,
0.29228692
],
[
0.96020365,
0.11888527,
0.40838578
],
[
0.5234865,
0.8102637,
-0.506061
],
[
-0.44152713,
0.18486087,
-0.41186326
],
[
0.48223233,
0.35848324,
0.36284097
],
[
0.51985956,
-0.27509542,
0.16402947
],
[
-1.14439626,
-0.12705377,
-0.24127105
],
[
0.34150602,
-0.13510178,
0.83769593
],
[
0.61360585,
0.28295315,
-0.17092901
],
[
-0.44962916,
-0.44186407,
0.84362229
],
[
0.06084496,
-0.19556465,
0.27448204
],
[
-0.13679802,
-0.39366539,
-0.489502
],
[
0.25034895,
0.63587909,
0.61311701
],
[
-0.51510691,
-0.1736705,
0.44534903
],
[
0.16136993,
0.48172862,
-0.15315906
],
[
0.22912755,
-0.11255048,
-0.50549118
],
[
0.31670768,
0.05748417,
-0.210667
]
] |
[
[
0.02498151947193861,
-0.002541969566355565,
0.0006886019217089303
],
[
-0.002541969566355565,
0.032792080403573946,
0.002659534919360122
],
[
0.0006886019217089303,
0.002659534919360122,
0.03219923560252715
]
] | true
| null | null | null | null | null | 2.563565
| 0.91861
| null |
CO_1146729179495351576986101
|
11467291794953515769861018259017755975729310415772362030254091929866010354419451115119406245939871396004751717509800083345257437038800260674232343944791976
|
54760004125331526122710692049616026297079201507404603571885774026186678812906438763138972279790378238778796391674521609285207052126703367221274661076864
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26350794,
1.58562484,
8.5415503
],
[
0.99161761,
10.37157124,
6.41502425
],
[
2.06315795,
5.50962328,
4.04118757
],
[
2.28743287,
6.96958629,
1.11178064
],
[
10.94216516,
5.31963509,
10.19684531
],
[
9.26628232,
8.54173611,
4.75192941
],
[
7.53201489,
0.49572598,
7.96008952
],
[
5.85124731,
2.65613215,
6.24228519
],
[
9.80581401,
2.36450747,
0.10660337
],
[
9.6206777,
0.69121796,
5.43440979
],
[
1.23349276,
9.98812235,
9.75272328
],
[
6.10235141,
6.39448275,
4.3922941
],
[
4.4043577,
10.56865852,
6.07906249
],
[
6.25770301,
2.72475864,
10.09160942
],
[
5.21826733,
6.54053857,
9.60418482
],
[
10.88438162,
6.05764058,
7.03042507
],
[
7.42730503,
4.88097028,
1.15338321
],
[
3.97587339,
1.04099768,
2.97404061
],
[
8.36433811,
7.94715911,
8.31289605
],
[
10.23849705,
5.95483465,
2.07195625
],
[
2.37340071,
2.13683323,
6.00300314
],
[
4.1698617,
9.61318592,
0.23935388
],
[
0.5814431,
2.63099063,
3.34648907
],
[
9.26386346,
10.4451799,
11.09381811
],
[
2.73960897,
7.58377644,
6.87607625
],
[
2.80521058,
1.25588313,
11.0634667
],
[
2.88995925,
4.27134786,
8.6285429
],
[
3.80853637,
4.10235525,
0.52800399
],
[
7.1820139,
8.12813509,
0.5037975
],
[
7.4005077,
11.06008018,
2.22964366
],
[
3.55978293,
8.38134535,
3.80600331
],
[
8.57960898,
3.71507562,
4.76761993
],
[
0.87695881,
5.31091791,
8.56148317
],
[
7.72909742,
7.25725889,
4.9150601
],
[
5.82645452,
0.44388388,
6.88691863
],
[
10.53203564,
10.20999348,
5.40462428
],
[
3.7283295,
8.35193803,
1.78546464
],
[
0.33647373,
4.79659967,
3.12048842
],
[
10.1676136,
2.34255442,
4.37147832
],
[
3.5461093,
6.27838623,
8.28992969
],
[
9.80217383,
7.74200223,
6.61657458
],
[
7.94465278,
9.80124299,
7.60789978
],
[
1.30814374,
6.24511803,
5.946324
],
[
8.25510662,
8.82040794,
10.18473187
],
[
9.37138939,
1.15370111,
7.338636
],
[
1.47800442,
8.74242936,
7.9604251
],
[
3.64949134,
6.11655912,
11.16964284
],
[
2.74207371,
0.1475853,
6.56715995
],
[
9.64474212,
4.67467138,
0.41115655
],
[
1.79399478,
3.65281849,
4.84456424
],
[
2.33726805,
3.55768516,
10.46257608
],
[
4.48800219,
2.00107529,
10.64284363
],
[
8.86169056,
0.66644918,
1.23976344
],
[
5.74383082,
3.80410459,
0.70029723
],
[
8.42275135,
9.34319479,
1.39061188
],
[
11.07121441,
9.7492169,
11.00670384
],
[
2.86713088,
5.17073941,
2.20610947
],
[
2.31118777,
8.55650078,
11.08347729
],
[
6.68208545,
4.38086202,
5.32848437
],
[
10.21455793,
7.45877535,
3.52747525
],
[
8.35800307,
10.79729317,
4.09624205
],
[
1.11548416,
0.81054747,
9.98936022
],
[
3.13047304,
10.76511736,
10.12047632
],
[
9.80432837,
6.42150804,
8.90707436
],
[
9.61688638,
4.82905691,
6.14669029
],
[
8.60274766,
6.75572345,
1.36739129
],
[
6.01877716,
9.90360605,
1.1100948
],
[
6.34689716,
5.86644806,
2.59144189
],
[
5.46200801,
8.26071905,
4.06156774
],
[
2.12694151,
8.91919358,
5.41034831
],
[
9.81389731,
0.77730884,
10.0948866
],
[
6.80731551,
6.25340877,
10.99576051
],
[
4.40978512,
8.80920154,
6.89537512
],
[
0.07081094,
10.8045357,
8.2140353
],
[
4.83930211,
4.43367756,
9.60415253
],
[
1.92952963,
1.29677193,
3.96288406
],
[
1.58489182,
2.72229628,
7.86345287
],
[
0.32057849,
6.28970684,
0.46152048
],
[
3.3740192,
11.31782475,
1.26470035
],
[
5.92398303,
1.07828562,
2.53036711
],
[
4.28590452,
1.83401585,
4.95178892
],
[
6.74555133,
6.84992459,
8.33992598
],
[
7.11328839,
0.70845791,
9.85152671
],
[
3.77115361,
6.44133305,
4.85186477
],
[
0.33340014,
1.11658142,
6.21096555
],
[
1.89575862,
7.33353,
3.11444082
],
[
8.67667412,
4.44153754,
2.84506284
],
[
10.60835512,
3.2316337,
9.74369159
],
[
3.20927381,
2.4711906,
1.57672503
],
[
7.91787618,
3.10891619,
11.13740007
],
[
11.25962451,
2.3875801,
1.51809199
],
[
3.97659123,
10.4521197,
4.04936332
],
[
7.77567763,
1.98073739,
5.38303537
],
[
5.33577075,
8.29039522,
10.5688228
],
[
6.65391599,
2.63742537,
8.0840867
],
[
3.93334509,
3.2739225,
7.08661036
]
] |
[
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_3529"
] | 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_3278125054310131267214098
|
3278125054310131267214098348840483729119970610289775486494851319004801273843141118769531666062882744351319543338355443373016912091840252482473838431695684
| 2025-04-16T18:26:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.845656
|
[
[
0.04338353,
0.34318081,
0.73570626
],
[
0.11771805,
-0.3856091,
-0.17077687
],
[
-0.64220055,
0.58102149,
-0.37821481
],
[
0.19051029,
-0.49386263,
0.29602271
],
[
-0.0802265,
0.50320622,
0.93478143
],
[
-0.23996127,
-0.44133934,
-1.22228054
],
[
-0.18888495,
0.23437803,
-0.55158274
],
[
1.05710737,
0.30594259,
-0.46303326
],
[
-0.27210363,
0.32726807,
0.36345171
],
[
-0.62722025,
1.04197322,
0.46237611
],
[
0.64369233,
-0.90795989,
-0.34792239
],
[
-0.41040416,
0.10750767,
-0.65696977
],
[
-0.12286907,
-0.30402846,
-0.30129744
],
[
0.9557338,
-0.38839577,
-0.55158906
],
[
-0.28018128,
0.54102948,
0.29691548
],
[
0.57056541,
-1.04960578,
0.12092861
],
[
-0.73096964,
-0.56081208,
0.11542562
],
[
-0.56460667,
-1.39609127,
-1.12407578
],
[
1.10200774,
0.3238663,
-0.23810367
],
[
0.65444698,
-0.06192307,
-0.41883114
],
[
-1.0425982,
-0.25311314,
1.27813933
],
[
-0.27702487,
-0.24331481,
0.57578015
],
[
-1.79889437,
0.75526876,
-0.84273439
],
[
0.55184735,
0.20027862,
-0.32977027
],
[
-0.47970413,
0.29650546,
-0.97978184
],
[
0.54511875,
-1.78431248,
-0.58264512
],
[
-0.31204265,
-0.16141148,
1.0407779
],
[
1.01655627,
0.85149983,
0.66378069
],
[
0.27477995,
-0.29402649,
-0.89682189
],
[
0.16368061,
0.30658992,
-0.00510631
],
[
0.20403616,
-0.79105805,
-1.16244046
],
[
-0.62877184,
0.3709636,
-2.36597498
],
[
-0.18768728,
0.34131103,
0.27667827
],
[
1.47961511,
1.39315799,
0.31623605
],
[
-0.43155178,
-0.40563433,
-0.23839013
],
[
0.8851598,
-1.05135224,
-0.25989443
],
[
-0.75059699,
0.99190333,
-0.54866648
],
[
0.33147403,
-0.11565782,
0.63742987
],
[
-0.33787576,
-0.33060897,
-0.3379512
],
[
0.59069364,
-0.40281661,
0.5980861
],
[
-0.46913969,
0.22117866,
0.37002191
],
[
-0.0525283,
-1.21251295,
-0.20222765
],
[
-0.43539042,
-0.25413037,
0.44846282
],
[
-0.67257918,
0.22722684,
0.23238682
],
[
-0.3041199,
0.49087277,
0.56663117
],
[
-0.18752614,
0.68437594,
0.32144493
],
[
-0.80466388,
0.18380477,
0.86255292
],
[
-0.08293119,
0.73097565,
0.1958296
],
[
0.95165944,
0.2023935,
-1.21452015
],
[
0.16789087,
0.96582059,
0.21392979
],
[
0.07306514,
-0.20951783,
0.02550075
],
[
-0.36251962,
-0.04666937,
0.63083633
],
[
0.01122371,
-0.1930201,
0.24138307
],
[
0.24449048,
0.0086508,
-0.08561929
],
[
0.20182988,
-0.53637313,
0.42114133
],
[
-0.84098079,
-0.42723569,
0.59488707
],
[
-0.22851612,
-0.96124661,
-0.58664525
],
[
-0.72705879,
-0.22844665,
-0.08832619
],
[
-0.28902553,
-0.31473907,
0.60432555
],
[
-0.60642499,
0.33111597,
0.31910084
],
[
-0.09352011,
-0.04866276,
-0.3270219
],
[
-0.12679083,
0.62095414,
0.13693037
],
[
0.67115339,
1.60446057,
0.28516237
],
[
-0.21907266,
0.30209202,
-0.41650642
],
[
0.21654015,
0.22114964,
0.94155348
],
[
-0.42400592,
-0.0672217,
0.46947581
],
[
0.00403638,
0.91825779,
0.65052998
],
[
0.03333899,
-0.47412987,
-0.84835108
],
[
0.33759635,
0.14682544,
0.66724877
],
[
0.02635339,
0.83931841,
-0.19893079
],
[
-0.22308204,
0.29315202,
-0.64965856
],
[
0.22128461,
0.68517064,
-0.26032402
],
[
0.1833428,
0.74295642,
-0.22356264
],
[
0.71535185,
-1.19380864,
-0.5131349
],
[
0.4815962,
-1.01845808,
-0.74596615
],
[
0.43869731,
-1.64177569,
-0.52930358
],
[
1.20603116,
-0.33363348,
-0.82596253
],
[
-0.21003834,
-0.86273361,
0.12820002
],
[
-0.41653242,
0.80172972,
-0.21596038
],
[
0.68321917,
0.33595647,
0.13822732
],
[
1.3186128,
0.02735111,
0.33627074
],
[
-0.49451413,
0.17225859,
0.13878391
],
[
-0.43486261,
0.68867498,
0.71021787
],
[
0.57427046,
0.08990371,
0.42117038
],
[
0.78017425,
-0.76711794,
0.59056263
],
[
-0.55031204,
0.62002011,
-0.16938664
],
[
0.37137014,
-0.13278776,
1.68192712
],
[
-0.29110796,
0.00610121,
0.60740563
],
[
-0.68385946,
0.67697726,
-0.03067836
],
[
-0.69539729,
0.18145284,
0.09746255
],
[
0.687476,
0.32112715,
0.15629371
],
[
0.33585736,
-0.69539303,
0.44054941
],
[
-0.02506891,
-0.17665214,
-0.09614753
],
[
0.13787261,
-0.71550371,
-0.64862584
],
[
-1.04533484,
0.03563149,
0.0268708
],
[
-0.04861318,
0.11202875,
0.37911813
]
] |
[
[
0.043832477823159105,
-0.0016310371066925009,
-0.0018624153175509878
],
[
-0.0016310371066925009,
0.02952479376860472,
0.00721005175086874
],
[
-0.0018624153175509878,
0.00721005175086874,
0.03808233510456178
]
] | true
| null | null | null | null | null | 2.476046
| 0.971884
| null |
CO_1233448226765341837673864
|
12334482267653418376738645645753854293983205720116809572073852476280377793748437597343114426879617103818070238482060594103652868164975244715398476350858629
|
9473350268037493205877323445357324014426590682205701673381705320578512168124552104231151300918842902827157109542489572772666645756342041997389007921722951
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23261871,
1.51518721,
8.24572869
],
[
0.92622514,
10.2965738,
6.4458481
],
[
2.11256929,
5.59287078,
3.96613043
],
[
2.32145517,
7.12125511,
0.99513011
],
[
11.20814824,
4.99870346,
10.08597852
],
[
9.16241968,
8.48488838,
4.85669852
],
[
7.70491529,
0.56094647,
8.42240228
],
[
5.87785363,
2.65067052,
6.4366587
],
[
9.72897983,
2.30420061,
0.00737565
],
[
9.67589023,
0.71296152,
5.26328451
],
[
1.34374833,
10.09517188,
9.74526492
],
[
5.95211669,
6.40844574,
4.47457078
],
[
4.52800355,
10.76705573,
6.10341978
],
[
5.98390027,
2.69169414,
10.26599636
],
[
5.23248705,
6.43582882,
9.61954248
],
[
10.89259826,
6.14573668,
6.97221803
],
[
7.41191259,
4.83930257,
1.19933292
],
[
3.99287678,
1.13155501,
3.09425394
],
[
8.33503751,
7.97868109,
8.39888871
],
[
10.2570655,
5.92338619,
2.04718872
],
[
2.42526321,
2.1336409,
5.85575931
],
[
4.20048186,
9.60101696,
0.23852353
],
[
0.76791018,
2.66372828,
3.07099743
],
[
9.385661,
10.3168767,
11.20332151
],
[
2.77566277,
7.59043244,
6.82617627
],
[
2.54657936,
1.2467114,
0.04328999
],
[
2.79699768,
4.30457211,
8.41769112
],
[
3.57746327,
4.22585269,
0.37207526
],
[
7.18645996,
8.01309041,
0.50352491
],
[
7.4000101,
10.86055569,
2.32468908
],
[
3.49117401,
8.5972969,
3.83065879
],
[
8.6740196,
3.79949754,
4.81461525
],
[
0.96966366,
5.29090788,
8.26911346
],
[
7.59964325,
7.19405404,
5.08726849
],
[
6.04608636,
0.59816156,
6.90573487
],
[
10.40594713,
10.17467111,
5.54886386
],
[
3.85303466,
8.29354484,
1.8166617
],
[
0.4044464,
4.71349288,
2.83219429
],
[
10.37747337,
2.37607494,
4.20730734
],
[
3.58433419,
6.21215515,
8.02130683
],
[
9.74793779,
7.80673034,
6.72393885
],
[
7.93808368,
9.96235102,
8.10119512
],
[
1.2643429,
6.41135472,
5.82241746
],
[
8.5632243,
8.56481655,
10.3248152
],
[
9.4213091,
1.06407258,
7.23222613
],
[
1.56832099,
8.74636729,
7.9470747
],
[
3.70126728,
6.20947152,
11.04506366
],
[
2.7495272,
0.03664181,
6.66401991
],
[
9.9406692,
4.3634826,
0.49658805
],
[
1.93623752,
3.67098894,
4.67970306
],
[
1.91311107,
4.14212424,
10.3919224
],
[
3.97807778,
2.195937,
10.46114539
],
[
8.69928507,
0.57135742,
1.12721681
],
[
5.51644877,
3.73064911,
0.75894533
],
[
8.54229386,
9.34961026,
1.41821577
],
[
11.29347506,
10.02822103,
11.11592218
],
[
3.06212368,
5.34404982,
2.088598
],
[
2.44647598,
8.6261007,
10.98251253
],
[
6.68305696,
4.32535186,
5.28176108
],
[
10.13587658,
7.34849191,
3.56515756
],
[
8.35104503,
10.4590561,
4.13577913
],
[
1.11715798,
0.88341507,
9.97602919
],
[
3.1716963,
10.75902818,
10.19454213
],
[
10.01409365,
6.21860303,
8.92522408
],
[
9.91675309,
4.83219769,
5.88507509
],
[
8.58483723,
6.60026807,
1.09885577
],
[
6.1308637,
9.62410387,
1.202962
],
[
6.36696304,
5.83496981,
2.69918196
],
[
5.39861656,
8.23131286,
3.88752272
],
[
1.98943565,
8.91867231,
5.34556594
],
[
9.38293613,
0.65923679,
9.95697402
],
[
6.5730597,
6.01346235,
11.06636843
],
[
4.35565434,
8.86577826,
6.65523011
],
[
0.08044627,
10.83680305,
8.23979745
],
[
4.6275042,
4.44429006,
9.66301816
],
[
1.95751838,
1.38406658,
3.9819202
],
[
1.44363112,
2.78328382,
7.73298731
],
[
0.36541224,
6.49089542,
0.45569154
],
[
3.45982015,
11.21392371,
1.411641
],
[
5.85637631,
0.7673556,
2.6473462
],
[
4.3078391,
1.73574072,
5.05732154
],
[
6.80022072,
6.86462718,
8.32569459
],
[
6.5096209,
0.7364402,
9.95340441
],
[
3.71154828,
6.54741662,
4.86132642
],
[
0.34214859,
1.08605542,
6.09095275
],
[
1.86142011,
7.36807788,
3.03512502
],
[
8.72964566,
4.46373825,
2.77049242
],
[
10.61062703,
3.08167599,
9.54008392
],
[
2.96701889,
2.46111489,
1.70168952
],
[
7.82537923,
3.06481603,
11.20971829
],
[
11.27825267,
1.93840101,
1.32410141
],
[
3.92052219,
10.64280998,
4.1448618
],
[
7.94762158,
2.02000312,
5.33381085
],
[
5.46078543,
8.34103979,
10.52933898
],
[
6.87576877,
2.72968859,
8.21747869
],
[
3.97716337,
3.29461592,
6.98486476
]
] |
[
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_2969"
] | 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_3283030012386283978512180
|
3283030012386283978512180080839733284446528521983685668860432101085865781220261876872027960911385267087420482664954141204645870325445622916449178458456835
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.725363
|
[
[
0.81651728,
0.02873496,
-0.36204387
],
[
0.50624384,
-1.15202289,
-0.74869762
],
[
-0.38019287,
-2.05968421,
1.19611846
],
[
0.9568715,
-0.27782771,
0.76260861
],
[
0.94822607,
-0.98934889,
-0.04266957
],
[
-0.19295927,
0.16302197,
0.22794491
],
[
-1.3454461,
0.14737824,
-0.9765755
],
[
0.5917195,
-0.7624546,
0.73970861
],
[
-0.41093512,
0.76011643,
0.26986474
],
[
-0.02504872,
0.01903945,
1.38341855
],
[
-0.12558978,
-0.45447446,
-1.34495369
],
[
-0.51789642,
1.04583901,
1.68813382
],
[
-0.06993331,
0.74176389,
-0.24519044
],
[
0.9397974,
-0.56955094,
0.12028595
],
[
0.74200482,
0.05405147,
0.46804726
],
[
0.41388677,
0.42866901,
-0.44673356
],
[
0.65868455,
0.23901148,
-1.32919517
],
[
-0.39100958,
-0.75455089,
0.40547057
],
[
0.93342636,
-0.62676774,
-0.77165693
],
[
0.24448178,
-0.01590974,
-0.10600397
],
[
-0.63422891,
-0.43687039,
0.29898431
],
[
0.45272865,
0.4222923,
-1.10161712
],
[
-0.57273711,
0.91882975,
-0.33177662
],
[
-0.02049206,
-0.7311222,
1.64727554
],
[
-0.44336036,
1.3518658,
0.79684023
],
[
-1.00461622,
0.30417912,
-0.58077005
],
[
-0.57780148,
0.85584725,
-0.15037124
],
[
0.19116779,
2.52019965,
-0.64357935
],
[
-0.77085005,
0.45395753,
0.30274029
],
[
0.46581859,
0.18857647,
-0.4915526
],
[
1.43401943,
1.24514224,
1.14337749
],
[
-0.27540487,
-0.40424035,
0.31521598
],
[
0.30390838,
-0.50503345,
-0.01099887
],
[
0.07023266,
0.40857901,
-0.06832016
],
[
0.59373462,
-0.16757165,
0.60169669
],
[
0.1477587,
0.70025801,
0.08096603
],
[
-0.70210438,
-1.16545464,
2.12884672
],
[
-0.3622023,
0.49596847,
0.27186648
],
[
0.61024661,
0.04062801,
-0.35338909
],
[
-0.45178395,
-1.31496844,
-0.05593805
],
[
-0.82402735,
0.9520392,
0.03452278
],
[
0.30286612,
-1.49544156,
0.19932364
],
[
-0.41692127,
-0.81545938,
0.14246532
],
[
0.43507313,
0.52344037,
-0.56691937
],
[
0.45623566,
0.16841182,
-0.43658207
],
[
0.16074837,
0.03669831,
-0.56559276
],
[
0.31157536,
0.09802141,
0.00769555
],
[
0.38749328,
-0.00136095,
-0.6672961
],
[
0.00130454,
-0.09342272,
0.70416735
],
[
0.16407006,
0.26131041,
-1.01462259
],
[
-0.01482637,
-0.19747034,
-0.00352715
],
[
0.03955146,
0.20552334,
-0.12707373
],
[
0.25499555,
-0.17497324,
0.26076915
],
[
-0.71511132,
-0.68267175,
-0.29419347
],
[
0.11041297,
-0.13624522,
0.03831417
],
[
-0.17524607,
-0.32690196,
-0.13983857
],
[
-0.63966083,
0.42939551,
0.39871178
],
[
-0.13131444,
0.08616812,
-0.15382383
],
[
0.19778026,
-0.90452311,
0.07657016
],
[
0.17417833,
-0.99203541,
-1.33527851
],
[
0.40414997,
0.28832962,
-0.48050941
],
[
0.13359999,
0.97476872,
0.10265442
],
[
-0.16362092,
-1.05044876,
-0.91479511
],
[
-0.47138872,
0.32253778,
-0.83216643
],
[
-0.04105411,
0.14741947,
0.16988194
],
[
1.39131793,
-0.71658652,
1.69379683
],
[
-0.24424938,
0.02078861,
0.17071888
],
[
0.2925147,
-0.04840449,
-0.3796394
],
[
-0.11261196,
-0.64575859,
-0.57402739
],
[
0.01262124,
0.00962861,
0.62496165
],
[
-0.20635705,
-0.16541186,
0.00751413
],
[
-0.91584309,
-0.01202958,
-0.56073289
],
[
-0.03307193,
-0.33213216,
0.15268752
],
[
-0.71720916,
0.60237888,
0.97308942
],
[
-0.35712351,
-0.15536204,
-0.12704855
],
[
0.33903012,
-0.22429595,
-0.63724522
],
[
0.66447712,
-0.07726253,
0.37042811
],
[
-1.11814019,
0.24019014,
0.12702268
],
[
-0.32170147,
0.11305472,
1.77659927
],
[
1.15996186,
0.23122201,
-0.15547251
],
[
-0.21487023,
-0.02042119,
-1.58524568
],
[
-0.39372736,
0.04548546,
-0.13832127
],
[
-0.39665346,
0.16756749,
-0.16558729
],
[
-0.06166985,
-0.0120464,
-0.62834421
],
[
-0.69413903,
-0.41905682,
-0.34612239
],
[
-0.52133783,
-0.10491593,
-1.31553393
],
[
-0.04576003,
0.1273827,
-0.73088424
],
[
0.19146631,
0.90535249,
-0.04515617
],
[
-0.65049437,
-0.0228896,
0.55176109
],
[
0.51067721,
0.19912972,
0.06472973
],
[
0.32577107,
-0.15791298,
1.25815745
],
[
-0.58241771,
0.79175508,
-0.9674267
],
[
-0.58843625,
0.26373138,
0.39152725
],
[
0.8677488,
-0.89181973,
-0.58456344
],
[
-0.10145795,
0.59676241,
-0.24759407
],
[
-0.1490554,
0.81370748,
1.6004897
]
] |
[
[
0.019516675143085447,
-0.008249126468591647,
0.0053928125013369315
],
[
-0.008249126468591647,
0.012618627258401198,
0.010762898993863537
],
[
0.0053928125013369315,
0.010762898993863537,
0.020264337881667836
]
] | true
| null | null | null | null | null | 2.608092
| 1.005068
| null |
CO_2159208014253706972710694
|
2159208014253706972710694894686284484604664081164478137792309471175709644584044740049738433904417071356232699878507500662629278127254525093591486531278653
|
12089741017352281494283377899244169779311104910997658032737464311737409620404002470905896362731817119442502431806323674361094651948404774510138339936345554
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11649622,
1.6040459,
8.85827991
],
[
1.08196013,
10.49311115,
6.41233552
],
[
1.89633744,
5.72998112,
4.08598858
],
[
2.18743349,
7.00538654,
0.88627816
],
[
10.6915428,
5.3682204,
10.33781824
],
[
9.12203107,
8.59565163,
5.03965979
],
[
7.61844113,
0.27506168,
7.81756026
],
[
5.83729656,
2.50622678,
6.08021811
],
[
9.63394902,
2.45569495,
0.21365845
],
[
9.70021194,
0.62897646,
5.22044657
],
[
1.47619894,
10.02885673,
9.79607309
],
[
5.98702337,
6.35349436,
4.52610823
],
[
4.53174864,
10.18007735,
5.97532448
],
[
6.17885726,
2.97991419,
9.92203413
],
[
5.13953363,
6.55904879,
9.47942947
],
[
10.8903907,
5.91430544,
7.22451286
],
[
7.25435977,
5.0764806,
1.28289017
],
[
3.97345057,
0.9105302,
3.01463847
],
[
8.25309177,
7.97258647,
8.20954494
],
[
10.04844439,
6.14595919,
2.29730624
],
[
2.47033443,
2.13542813,
5.84712188
],
[
4.21150177,
9.50796759,
0.35139951
],
[
0.50729278,
2.80421007,
3.3324769
],
[
9.23822944,
10.59667922,
10.81556049
],
[
2.76145404,
7.55788604,
6.86836276
],
[
3.33377799,
1.13321275,
11.00816161
],
[
3.00796967,
4.11162974,
8.5439354
],
[
3.68265509,
4.04047868,
0.82591544
],
[
7.23261281,
8.18586969,
0.27339363
],
[
7.44157641,
10.93439671,
2.29945545
],
[
3.46487891,
8.40351241,
3.6772944
],
[
8.60587507,
3.88122371,
4.88566853
],
[
0.80479014,
5.44324174,
8.7888727
],
[
7.66763585,
7.17554779,
5.03542797
],
[
5.86727784,
0.316179,
6.45643772
],
[
10.59855857,
10.04872854,
5.45707841
],
[
3.87559712,
8.11180139,
1.66260201
],
[
0.19337867,
4.86882296,
3.09227909
],
[
10.04380415,
2.37714366,
4.18449405
],
[
3.55883918,
6.25042252,
8.19158466
],
[
9.80603222,
7.54044147,
6.76118701
],
[
7.95351521,
9.71495577,
7.14504512
],
[
1.14128619,
6.51710588,
5.99189021
],
[
8.39623906,
8.62223925,
10.06787333
],
[
9.39168209,
0.90477173,
7.19986701
],
[
1.60437321,
8.76362661,
8.06695302
],
[
3.28529839,
5.8499417,
11.04576836
],
[
2.89249276,
0.11386108,
6.59002401
],
[
9.47379913,
4.7802773,
0.56022976
],
[
1.62439377,
3.81001545,
5.04532773
],
[
2.93363331,
3.20140578,
10.34349264
],
[
5.17981223,
1.45303103,
10.46976446
],
[
8.59420734,
0.80888634,
1.07793972
],
[
5.60931914,
4.08006538,
0.75551792
],
[
8.56015728,
9.60029289,
1.12814391
],
[
11.08017439,
9.88765461,
10.69974868
],
[
2.89613884,
5.01996721,
2.35155088
],
[
2.2592198,
8.62291846,
11.11885948
],
[
6.55131807,
4.46764819,
5.33808141
],
[
10.09854423,
7.61573416,
3.71653826
],
[
8.3637867,
10.52206008,
4.15938357
],
[
1.4100407,
0.7949843,
10.17154631
],
[
3.47574418,
10.68580846,
10.13103376
],
[
9.64759094,
6.31696041,
9.01733775
],
[
9.85061797,
4.55403036,
6.23437251
],
[
8.30469096,
6.94608336,
1.3564883
],
[
6.10958725,
9.68477169,
1.26297146
],
[
6.03920502,
5.92587869,
2.68896769
],
[
5.24941634,
8.4368035,
4.74410714
],
[
2.3454268,
9.02031436,
5.34460803
],
[
10.02660929,
1.0337564,
10.17690122
],
[
6.70737697,
6.21300294,
11.01568137
],
[
4.31659276,
8.79608419,
7.29193638
],
[
0.46345002,
11.0120762,
8.1634663
],
[
5.05424013,
4.48287919,
9.25867735
],
[
2.04105309,
1.58515886,
3.77413702
],
[
1.51363608,
2.78725528,
7.79598029
],
[
0.32256524,
6.32593036,
0.6077246
],
[
3.50159867,
11.15306702,
1.22561363
],
[
5.88008317,
0.73960692,
2.74812958
],
[
4.36855677,
1.86470341,
4.9238243
],
[
6.65969837,
6.90153217,
8.25223628
],
[
7.71668454,
11.1275804,
9.64929807
],
[
3.66611734,
6.49385198,
4.93682224
],
[
0.506705,
1.05533081,
5.80835692
],
[
1.76666359,
7.43345709,
3.08716085
],
[
8.64881521,
4.83727899,
3.14024841
],
[
10.69237552,
3.32915791,
9.91979031
],
[
3.62106561,
2.21267698,
1.45780133
],
[
7.73012943,
3.16494049,
11.10870922
],
[
11.21146304,
2.52740251,
1.43369828
],
[
3.94015653,
10.39383222,
3.96693539
],
[
7.8121206,
2.04603741,
5.26547587
],
[
5.28186554,
8.34596973,
10.46674955
],
[
6.6929506,
2.21729434,
8.07273653
],
[
3.98437225,
3.18805606,
6.91522371
]
] |
[
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_5543"
] | 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_3284942516238946908941871
|
3284942516238946908941871360724442427207966705044085963503488566980786985361611046039390382888177793566755094631028730290617156772713334132218326988221629
| 2025-04-16T16:55:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.005389
|
[
[
0.04252791,
0.35131806,
0.17923769
],
[
1.04844551,
0.0055104,
0.12040344
],
[
0.74966002,
-1.62528324,
-0.70839824
],
[
-0.35237792,
-1.30470635,
-0.42814012
],
[
0.68945224,
0.08842827,
0.09438474
],
[
-1.80373944,
-2.59988588,
-0.96713657
],
[
-0.57739754,
-0.21822584,
-0.3498663
],
[
-0.69927203,
-0.61382631,
0.61717917
],
[
-0.10916532,
0.24308517,
0.89728868
],
[
-0.66278966,
0.58398077,
1.03811362
],
[
0.35533115,
-0.20987235,
0.86483637
],
[
1.93471844,
0.15766418,
-0.97375314
],
[
-1.28932551,
0.08039019,
0.63835704
],
[
-0.40210788,
0.81406685,
0.26950764
],
[
0.05497768,
0.40741859,
0.0372499
],
[
0.50073043,
-1.08974244,
-1.18537439
],
[
-0.30443291,
0.3719776,
1.02723077
],
[
0.187973,
-1.51067181,
1.19236655
],
[
-0.73477752,
1.5466649,
0.30914093
],
[
-0.29137604,
-0.05703566,
0.62106001
],
[
-0.2283007,
0.28629571,
0.18130627
],
[
0.61656889,
1.7190456,
0.06064776
],
[
1.66240655,
0.40334056,
0.61089888
],
[
-0.6730123,
-0.43237479,
0.03146968
],
[
-0.37377416,
-0.07048092,
0.14208846
],
[
0.35839668,
-0.81596938,
0.70957927
],
[
0.56684543,
-0.90140369,
-0.47166933
],
[
-0.9669777,
-1.43551525,
1.23179486
],
[
2.76935352,
0.24406144,
-0.76374956
],
[
-1.00673284,
0.62498955,
-0.06612508
],
[
-0.16888516,
0.2225639,
0.43385608
],
[
0.59120719,
0.59914381,
-0.24158704
],
[
-0.35591657,
0.11810163,
0.29028623
],
[
-1.01758142,
0.1413522,
-0.55511122
],
[
1.10204249,
0.37922817,
0.41509504
],
[
0.67773948,
0.12506152,
0.26642804
],
[
0.25070031,
0.09037859,
-0.52281342
],
[
-0.0984476,
-0.86555307,
-0.33262335
],
[
-0.98258284,
0.39899494,
-0.35821018
],
[
0.59829574,
-0.26102691,
0.44736717
],
[
0.95443055,
0.3493158,
-0.11149382
],
[
0.46010486,
-0.65934984,
0.0278414
],
[
-0.85592345,
0.31194403,
1.39068655
],
[
-0.18183308,
-0.51121041,
0.22851755
],
[
0.6400758,
0.28308008,
-0.56973364
],
[
0.32433211,
-0.62133843,
-0.66601988
],
[
0.03202845,
1.17805092,
-1.14867087
],
[
-0.35410093,
-0.49165366,
-0.92247444
],
[
-0.44284982,
-0.22916328,
-0.72657571
],
[
-0.23563472,
0.02687286,
-0.25873632
],
[
-0.49296165,
0.02633797,
-0.38213516
],
[
-0.38941703,
-0.32427524,
-0.24581376
],
[
0.69152149,
-0.00846928,
0.00309491
],
[
0.85764365,
0.17738455,
0.54831064
],
[
0.73260989,
-0.4801027,
-0.45327656
],
[
0.17635047,
0.30952668,
-0.25004859
],
[
0.6046576,
0.28793772,
-0.08964036
],
[
0.09502134,
0.5102224,
-0.40766101
],
[
-0.52429901,
0.35588081,
0.20540565
],
[
-0.20261695,
1.21795663,
0.87304132
],
[
0.67826322,
0.49432318,
0.2988056
],
[
-0.13693115,
-0.57484887,
-0.49671401
],
[
-0.47033977,
0.03496831,
0.39176006
],
[
-0.17186552,
0.10573245,
0.85513336
],
[
0.40704953,
0.13030512,
0.21368481
],
[
-0.55483729,
-0.30017389,
-0.41850377
],
[
-1.8731507,
-0.15325361,
0.39857961
],
[
-0.21837215,
0.19088112,
0.61438628
],
[
0.22277827,
-0.31329607,
0.04195445
],
[
0.12038746,
0.16247213,
-0.37291509
],
[
-0.34281477,
-0.26365689,
-0.50948214
],
[
-0.09380891,
0.18161112,
-0.43005155
],
[
-0.05173795,
0.35071034,
-0.34313726
],
[
-0.20516207,
-0.12874693,
-0.57332961
],
[
0.3669981,
-1.49417733,
0.00608619
],
[
-0.68635584,
0.8757331,
-0.27198052
],
[
0.42608968,
-0.15108724,
0.75829078
],
[
0.12884701,
0.14866969,
-0.473477
],
[
-0.4402176,
-0.90862614,
-0.71780207
],
[
0.71909132,
0.07694412,
0.49351545
],
[
0.71512531,
0.26158946,
-0.27027543
],
[
0.01048819,
-0.39181812,
-0.34878326
],
[
0.33000699,
0.36959044,
0.48765889
],
[
0.07239397,
0.5914338,
-0.0128372
],
[
-0.59349876,
-0.27742167,
0.32955195
],
[
0.54950147,
1.15310646,
0.00657204
],
[
-0.45984871,
-0.45237597,
0.65239275
],
[
-0.41121641,
-0.02769509,
0.08478784
],
[
-0.56588406,
1.22894547,
-1.63836029
],
[
0.51098195,
-0.10883135,
-0.57093544
],
[
-0.30538818,
-0.12636065,
-0.40160834
],
[
0.23182847,
-0.0402987,
0.55903483
],
[
0.38233504,
0.04651686,
-0.67117983
],
[
-1.40333402,
1.2463517,
0.58971242
],
[
-0.52846487,
-0.14242707,
-0.68791305
],
[
0.11005487,
0.471635,
0.56265554
]
] |
[
[
0.022896856772059573,
-0.0037607114607573233,
0.005433223520421501
],
[
-0.0037607114607573233,
0.01749279336382138,
0.009670724556112559
],
[
0.005433223520421501,
0.009670724556112559,
0.02425912471534674
]
] | true
| null | null | null | null | null | 3.308812
| 1.006593
| null |
CO_1957672504618241880722418
|
1957672504618241880722418080071871705677193063664316148874163205635667298729160379321246830198913410394575238385896056367953421577685700679223879027600403
|
3983494072287748750578360314922486254062573533772647464761588048612137340542022471308187983552429850473269779037027580433785098663220324907003760217031683
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12986793,
1.65294991,
8.83233977
],
[
1.11100355,
10.4147451,
6.47234158
],
[
1.76311359,
5.71833287,
4.26016706
],
[
2.13414642,
7.05682044,
1.15902997
],
[
10.72355501,
5.34627211,
10.28594736
],
[
9.20457093,
8.69036849,
4.9860692
],
[
7.64179201,
0.26732042,
7.79038859
],
[
5.86226406,
2.52370284,
6.16596752
],
[
9.6970902,
2.45609567,
0.24397248
],
[
9.85194307,
0.59773092,
5.36531675
],
[
1.43148199,
10.06818138,
9.77226914
],
[
5.86355053,
6.48747242,
4.68179914
],
[
4.66558214,
10.27213437,
5.84171259
],
[
6.26886499,
2.97646751,
9.95961675
],
[
5.16155001,
6.41311001,
9.48945216
],
[
10.78898374,
5.96140431,
7.15474628
],
[
7.35624019,
4.93707659,
1.1752319
],
[
4.01505336,
1.0469159,
2.87178098
],
[
8.2361022,
7.79185917,
8.09341681
],
[
10.10869812,
6.07312762,
2.21321423
],
[
2.5392624,
2.01323666,
5.78208052
],
[
4.15351192,
9.38020549,
0.21455292
],
[
0.5130491,
2.84041093,
3.35452625
],
[
9.24726385,
10.52204501,
10.84371136
],
[
2.7866598,
7.67794223,
6.9854386
],
[
3.29944005,
1.24928389,
11.01913167
],
[
2.7492307,
4.21130339,
8.51536012
],
[
3.68350333,
4.3266159,
0.68866099
],
[
7.14861778,
8.07838329,
0.31657258
],
[
7.54521156,
10.87353051,
2.23489434
],
[
3.36392298,
8.51023712,
3.76627001
],
[
8.53777167,
3.73801943,
4.8181427
],
[
0.84408397,
5.34740552,
8.70773533
],
[
7.64093969,
7.31772176,
5.33278054
],
[
5.83180535,
0.32286887,
6.58280686
],
[
10.6217352,
10.04042783,
5.527537
],
[
3.75221106,
8.1871471,
1.86814624
],
[
0.04145789,
4.94690441,
3.43593463
],
[
10.22411124,
2.29504769,
4.35660681
],
[
3.38548674,
6.17539144,
8.18205684
],
[
9.79387096,
7.6249111,
6.7450952
],
[
7.9319996,
9.66553298,
7.1703703
],
[
1.19297115,
6.38440942,
6.03710837
],
[
8.33648361,
8.60659586,
9.96142415
],
[
9.51675558,
0.87209062,
7.34536099
],
[
1.59159993,
8.88883877,
8.10076097
],
[
3.50531702,
6.10220967,
11.24625575
],
[
2.99226068,
0.062262,
6.61612741
],
[
9.63617449,
4.70338126,
0.56951139
],
[
1.88511518,
3.75758274,
4.8753643
],
[
2.86832117,
3.37225949,
10.37590717
],
[
5.14290293,
1.55681731,
10.43258291
],
[
8.62913623,
0.76358422,
1.06449472
],
[
5.56768836,
3.99951443,
0.63934572
],
[
8.57578968,
9.508473,
1.12620384
],
[
11.0403338,
9.70836809,
10.65884073
],
[
2.48018513,
5.10635357,
2.15635755
],
[
2.2361347,
8.59417323,
11.16477521
],
[
6.61257412,
4.26698598,
5.31310972
],
[
9.99033864,
7.47139987,
3.60650589
],
[
8.42544721,
10.42863286,
4.06646312
],
[
1.44794564,
1.02360308,
10.23461736
],
[
3.46201242,
10.63043086,
10.04999813
],
[
9.59769514,
6.14755042,
8.81902121
],
[
9.65603406,
4.67297807,
6.14445485
],
[
8.36974717,
6.83049509,
1.44118043
],
[
6.20411423,
9.65971775,
1.11993271
],
[
6.15798823,
5.90540177,
2.8501361
],
[
5.21440576,
8.53085951,
4.58602558
],
[
2.1659998,
8.93678056,
5.46350679
],
[
10.14113983,
1.00795799,
10.29439649
],
[
6.71520082,
6.08072522,
10.96441595
],
[
4.38899573,
8.78134059,
7.16443588
],
[
0.49299975,
11.0962815,
8.26336983
],
[
4.97667405,
4.46287777,
9.30043026
],
[
2.06851728,
1.44543604,
3.73957407
],
[
1.39175674,
2.81414937,
7.63834534
],
[
0.20456037,
6.40075932,
0.63252114
],
[
3.67353548,
11.20525989,
1.21625632
],
[
5.95641217,
0.70387125,
2.5941432
],
[
4.41296215,
1.83932057,
4.86079971
],
[
6.53418382,
6.86695597,
8.17536267
],
[
7.71109567,
11.12838797,
9.61106208
],
[
3.67469597,
6.48429358,
4.87595808
],
[
0.5790239,
0.91907426,
5.75186857
],
[
1.57812502,
7.37709427,
3.10473797
],
[
8.67837253,
4.55537268,
2.9301659
],
[
10.8187561,
3.3776519,
9.95038497
],
[
3.48087975,
2.35686433,
1.52387732
],
[
7.76889168,
3.17665955,
11.30702803
],
[
11.18982677,
2.49379736,
1.5831669
],
[
3.72664649,
10.48626753,
3.90885298
],
[
7.81848939,
1.93036847,
5.53430697
],
[
5.44034896,
8.16573311,
10.45824162
],
[
6.8771861,
2.34218803,
8.14838644
],
[
3.92983406,
3.12425176,
7.02071712
]
] |
[
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_5432"
] | 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_3306743827934749628988226
|
330674382793474962898822637655307997960361464237845705819761272252219657316606081271405597855122885482229030977330569723045853167531406222120280051836571
| 2025-04-16T18:30:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.882585
|
[
[
-0.17654482,
-0.38774109,
-0.5468154
],
[
-1.05621406,
0.20907973,
-1.2030448
],
[
0.26426725,
-1.31276633,
-0.456197
],
[
-0.17448629,
0.39260539,
-1.00832389
],
[
-0.07627297,
-0.05643235,
0.1265485
],
[
-1.22971889,
0.00009729,
0.49927258
],
[
0.13474147,
0.10458473,
-1.05102608
],
[
0.50755655,
0.04841039,
1.75543621
],
[
0.35154166,
1.06986663,
1.45286471
],
[
1.01919547,
-1.04919049,
-0.45592295
],
[
-1.08718527,
0.84297342,
0.07833006
],
[
0.98010215,
-0.20951025,
-0.15545717
],
[
1.20376623,
-0.1524373,
0.51324449
],
[
-0.17968245,
0.37729015,
0.03108135
],
[
1.01741184,
0.73473009,
0.20078053
],
[
-0.56728849,
-0.70873644,
0.70977498
],
[
0.79856477,
1.43535304,
1.39710644
],
[
-0.32220639,
-0.20043064,
1.11248934
],
[
0.0663444,
-0.25063344,
0.18262656
],
[
-0.82357914,
-0.95920194,
-0.60044335
],
[
0.62298884,
-1.46369905,
-0.29727323
],
[
1.06489479,
-1.17751718,
-1.04289573
],
[
0.12603666,
-0.0757299,
1.08963638
],
[
0.27972861,
-0.66798237,
0.97549529
],
[
-0.20491256,
0.85105093,
-0.28412872
],
[
0.3784048,
0.40477535,
-0.08807258
],
[
0.33908529,
0.02853517,
1.20774245
],
[
0.98866599,
0.71469535,
0.13854355
],
[
0.2739353,
0.38547545,
0.56620479
],
[
0.41047666,
-1.05253168,
-0.00423859
],
[
0.75236337,
1.17737151,
0.51649386
],
[
0.31913133,
1.55559036,
-0.14595219
],
[
-0.42536686,
-0.53745057,
0.32650895
],
[
0.65639423,
0.61733825,
-0.34122724
],
[
-0.46068503,
0.64348479,
-0.3114429
],
[
-0.02721726,
0.71067434,
0.15410885
],
[
-0.48160553,
-0.81246003,
1.26797013
],
[
0.1839166,
0.31717432,
0.63036525
],
[
-0.05358449,
0.34239202,
-0.35971319
],
[
0.21129896,
1.03820776,
-0.13233416
],
[
0.2338569,
-0.65831636,
-0.62149401
],
[
0.25066964,
-0.67946075,
-0.1158365
],
[
0.6564762,
0.23481122,
-1.20796691
],
[
0.38031196,
-0.35218888,
-0.30793895
],
[
0.20731122,
0.10774598,
0.97738136
],
[
0.3704245,
-0.02773561,
-0.42768935
],
[
-0.53775006,
-0.13103167,
0.01381338
],
[
0.62985995,
0.22697799,
-0.02653579
],
[
-0.21439339,
0.54678741,
-0.14649544
],
[
-0.34155054,
0.95613446,
-0.12108677
],
[
-0.34639135,
-0.11528679,
-0.69943788
],
[
0.22313686,
-0.07190113,
0.65053139
],
[
0.70900224,
0.63605254,
-0.61166104
],
[
-1.22776537,
-0.68595486,
-0.79409885
],
[
-0.33864341,
-0.25198408,
-0.32566684
],
[
-0.00108117,
-0.28263335,
-0.02453278
],
[
-0.06147122,
0.04570564,
-0.60735303
],
[
0.61563169,
-0.72206062,
0.8785439
],
[
-0.46763224,
-0.38708898,
-0.80691624
],
[
0.61553312,
-0.31746119,
-0.22391504
],
[
-0.13070955,
0.2332193,
0.54895479
],
[
-0.34383365,
-0.12169733,
-0.82586326
],
[
-0.00714226,
0.08126194,
0.12245962
],
[
0.27008059,
-0.22817942,
-0.56018046
],
[
0.18483839,
0.22170015,
0.14964346
],
[
1.15197881,
-0.04035236,
0.30089309
],
[
-0.55326559,
-0.7031525,
-0.29498562
],
[
0.05891778,
-0.4590483,
0.69976366
],
[
-1.05739156,
-0.26075794,
-0.07542614
],
[
0.53013993,
-1.08813348,
-0.83775106
],
[
0.04281017,
0.07073546,
0.4928437
],
[
0.21303709,
-0.24154406,
-1.35132585
],
[
-0.40719507,
-0.14745697,
0.16148135
],
[
-0.55200047,
0.30150839,
0.86111823
],
[
0.43657936,
-0.23467383,
0.25562035
],
[
0.06461049,
0.72702785,
-0.32267328
],
[
-0.78261458,
0.351448,
0.37971331
],
[
0.06460323,
0.66627729,
-0.28442498
],
[
-0.12189067,
0.81165542,
1.005619
],
[
-0.02872845,
-0.02792931,
0.26584231
],
[
-0.45013197,
-0.4347682,
-0.72999623
],
[
-0.65899846,
-0.65420345,
0.72525774
],
[
0.05083626,
-0.08006863,
-0.14558964
],
[
-0.94094198,
0.51470442,
0.05034821
],
[
-0.57273159,
0.36329927,
0.14106243
],
[
-0.56449506,
0.52485044,
0.14602265
],
[
0.19695025,
-0.23554238,
0.70558328
],
[
0.37590294,
-0.20947271,
-1.75839026
],
[
-0.3941494,
-1.29066016,
-0.3107059
],
[
-0.33838593,
-0.3634446,
-0.38122164
],
[
-0.43040765,
-0.39490742,
-0.29355617
],
[
0.07218724,
0.14827087,
-0.72400753
],
[
0.04436612,
-1.07291903,
-0.22654099
],
[
-1.56202832,
1.1130334,
0.06548007
],
[
-0.83825588,
0.58565214,
0.25651425
],
[
0.02215916,
0.56907207,
-0.04230066
]
] |
[
[
0.05361193847474223,
0.0010652775342257696,
0.0008194708641700336
],
[
0.0010652775342257696,
0.027896631894230674,
0.0073583101868715025
],
[
0.0008194708641700336,
0.0073583101868715025,
0.03462468596146426
]
] | true
| null | null | null | null | null | 2.156351
| 0.98493
| null |
CO_8854686110294648345290442
|
8854686110294648345290442391732599832768736620866618168201634185853806448475779640950754060410172475049077935566419284481727176798498200917529828202794486
|
5692423230357329081476096552964978639308536579444351277083537606648021025794979117334815013052623099023879388007773112587573431002915632264681685385933151
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24624057,
1.44516673,
8.47905242
],
[
1.07962035,
10.30629433,
6.4988397
],
[
1.89122476,
5.66615915,
4.19595842
],
[
2.40175257,
7.01214507,
1.13587384
],
[
11.30623632,
5.05816955,
10.27894921
],
[
9.28826414,
8.58493523,
4.76158672
],
[
7.52148396,
0.55704537,
8.31635768
],
[
5.92024859,
2.62380215,
6.0759241
],
[
9.64815345,
2.3376638,
11.29394172
],
[
9.61841462,
0.72230353,
5.31542979
],
[
1.44742822,
9.77676436,
9.75071421
],
[
6.02019653,
6.48983316,
4.41947245
],
[
4.4224008,
10.66725054,
6.03665395
],
[
6.02662083,
2.70088943,
10.07664886
],
[
5.17489293,
6.41561066,
9.62917362
],
[
10.87125237,
6.12980484,
7.14915809
],
[
7.22760322,
4.77854105,
1.13373799
],
[
3.92470268,
1.04444085,
2.96649739
],
[
8.35647902,
8.04606983,
8.37260313
],
[
10.21311002,
5.9794558,
2.0507922
],
[
2.37149859,
2.15382415,
5.96560168
],
[
4.25169029,
9.73493385,
0.22206804
],
[
0.71718778,
2.67985012,
3.02982845
],
[
9.23158862,
10.41419289,
10.98025047
],
[
2.98068222,
7.51367802,
6.86822997
],
[
2.5671127,
1.21859282,
11.20401058
],
[
2.86567776,
4.11486738,
8.54520816
],
[
3.58385347,
4.18012073,
0.63195024
],
[
7.16308551,
8.07487204,
0.51683373
],
[
7.3995968,
11.13290903,
2.27596374
],
[
3.59556517,
8.49655601,
3.7609586
],
[
8.69178706,
3.81136151,
4.73655022
],
[
1.02827698,
5.25856212,
8.39162374
],
[
7.69596959,
7.33575738,
5.08147365
],
[
6.07151418,
0.26747178,
6.79730993
],
[
10.64113933,
10.0522049,
5.41690359
],
[
3.73005737,
8.57185832,
1.70661335
],
[
0.28275455,
4.75838238,
3.08109512
],
[
10.30343056,
2.29620942,
4.24152667
],
[
3.58374867,
6.06488821,
8.14535737
],
[
9.7708662,
7.88501312,
6.83183889
],
[
7.99180762,
9.97854208,
8.12206993
],
[
1.22994922,
6.43604872,
6.04631556
],
[
8.29237574,
8.69868528,
10.32936005
],
[
9.29659238,
1.11527819,
7.18518323
],
[
1.70210974,
8.66550273,
8.02018498
],
[
3.8204256,
6.16436892,
11.29326875
],
[
2.77599824,
0.14246911,
6.73551323
],
[
10.05907978,
4.39729519,
0.50386321
],
[
2.02606216,
3.68832009,
4.75459786
],
[
2.02656769,
4.16875084,
10.61879065
],
[
3.89798681,
2.2876785,
10.25298335
],
[
8.63146468,
0.70914573,
1.018487
],
[
5.5723362,
3.70258887,
0.81613668
],
[
8.54355586,
9.52163884,
1.38682555
],
[
11.05157294,
9.85564885,
10.83720253
],
[
2.92131854,
5.23430725,
2.26979219
],
[
2.31376445,
8.48947119,
10.92819934
],
[
6.74980512,
4.43835915,
5.45884797
],
[
10.11588615,
7.43880441,
3.47664567
],
[
8.48771159,
10.58973625,
4.01917777
],
[
0.91885889,
0.93288442,
10.25604664
],
[
3.1719,
10.82697569,
10.1108675
],
[
10.0576799,
6.34338885,
9.10928657
],
[
9.86355507,
4.79055083,
6.06098982
],
[
8.4282302,
6.62873946,
1.22368862
],
[
6.10358927,
10.01533253,
1.14737209
],
[
6.16868208,
5.8659201,
2.58690792
],
[
5.5642631,
8.32322486,
3.85306672
],
[
2.31263013,
9.09749874,
5.44670371
],
[
9.3954716,
0.81804141,
9.7500605
],
[
6.5108974,
6.11460262,
11.17888367
],
[
4.52692169,
8.82033668,
6.76252617
],
[
0.33132015,
10.77536924,
8.25627515
],
[
4.84871901,
4.40103689,
9.48154118
],
[
1.94118366,
1.22203088,
3.91480235
],
[
1.63365919,
2.55640843,
7.87538459
],
[
0.47698022,
6.2857526,
0.67699472
],
[
3.41967695,
11.27989976,
1.24989104
],
[
5.87304038,
1.06867702,
2.56819071
],
[
4.43620371,
1.76230851,
4.9919694
],
[
6.71304684,
7.08285982,
8.29284365
],
[
6.50551666,
0.77808355,
10.03215771
],
[
3.85718399,
6.52785343,
4.95143385
],
[
0.43392102,
1.00492677,
6.21705416
],
[
1.9539379,
7.3823871,
3.11809846
],
[
8.65570731,
4.52070358,
2.82762655
],
[
10.72138065,
3.12146617,
9.79519392
],
[
2.9187729,
2.57088612,
1.74043999
],
[
7.81542724,
3.25174241,
11.06271578
],
[
11.27897629,
2.14187907,
1.35863819
],
[
4.02667408,
10.54328384,
4.06627188
],
[
7.80388945,
2.10619835,
5.21995962
],
[
5.52260275,
8.2719199,
10.58600429
],
[
6.77210632,
2.52148474,
8.05068333
],
[
3.95871377,
3.14552775,
7.03826841
]
] |
[
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_2169"
] | 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_3305037784379136421874732
|
3305037784379136421874732054841299304550756079880140699295933214615845508167967370491088606981830248328403868043309318373935785916814739676138669351275480
| 2025-04-16T16:46:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.897212
|
[
[
-0.63810878,
-0.39824568,
-0.63304818
],
[
0.23118344,
0.14037666,
0.86424491
],
[
-0.26753888,
-0.37513538,
0.29098228
],
[
-0.88356926,
-0.09413201,
0.95579085
],
[
-0.15667962,
-0.61434259,
1.0626681
],
[
-0.29757149,
-0.17542909,
-0.6144531
],
[
-1.04289256,
0.35844911,
1.21254263
],
[
-0.75391262,
-0.36611736,
0.36737755
],
[
-0.98034427,
0.39077197,
0.17485812
],
[
-0.66631914,
1.04488704,
-0.03112617
],
[
-0.31930971,
0.26218592,
-0.1332809
],
[
0.31055181,
0.06728815,
-0.00455302
],
[
1.58775636,
-1.54583032,
1.17344278
],
[
0.27693111,
-1.06285664,
0.02706411
],
[
-0.56845235,
-0.08428109,
0.08148192
],
[
0.03252971,
-1.36959913,
-0.5246158
],
[
0.94509851,
0.6497646,
0.01903545
],
[
0.39679542,
0.02732595,
-1.21710575
],
[
-0.42415119,
-0.42031501,
-0.40648534
],
[
-0.50620894,
0.95117912,
-0.9300159
],
[
-0.06526341,
0.83937862,
-0.67719777
],
[
0.85826353,
-0.12032829,
-0.17589365
],
[
0.02284674,
-1.19697717,
0.31269368
],
[
-0.24942306,
1.12322567,
0.26031722
],
[
0.458552,
-0.11117232,
1.28679609
],
[
-0.31812575,
0.92466901,
-0.64078883
],
[
0.43572209,
1.03684823,
0.10733877
],
[
-0.72580123,
-0.1352863,
0.16571838
],
[
-0.82042782,
-0.68761659,
1.61373627
],
[
-1.52767273,
0.50153628,
0.5133683
],
[
-0.61320481,
0.40617174,
-0.50156774
],
[
0.0024352,
0.05278586,
-1.25541667
],
[
0.24283984,
-0.42443398,
0.06850401
],
[
-0.23193071,
-0.26875215,
0.06416393
],
[
0.28076623,
1.0372034,
-0.40013388
],
[
0.73290289,
0.55811186,
0.25285114
],
[
-0.07959568,
-0.45657713,
-0.12573263
],
[
0.46498432,
-0.61360616,
0.64889707
],
[
-0.30136688,
-0.1215485,
0.70387275
],
[
-0.23770632,
0.32850042,
-0.41497378
],
[
-0.32867224,
0.18863316,
0.19696237
],
[
0.2639783,
-0.13778596,
-0.06188974
],
[
-0.00114868,
0.04712208,
0.04656737
],
[
0.94728369,
0.22305298,
-1.5635758
],
[
0.38159928,
-0.30375645,
-0.92192997
],
[
-0.16776967,
0.12442051,
-0.15570416
],
[
0.49969163,
-0.56836081,
-0.4396025
],
[
-0.85051096,
-0.52070051,
0.9227375
],
[
-0.74126843,
-0.77418192,
-0.13172582
],
[
0.0577871,
-0.29463582,
-0.23683733
],
[
-0.51699316,
0.05612373,
0.50449829
],
[
-0.51707,
-0.03427423,
0.73471618
],
[
0.57420119,
0.1084246,
-0.71525305
],
[
-0.96694473,
0.09874078,
0.74361385
],
[
0.79984568,
-0.00793095,
0.35579277
],
[
-0.4023059,
-0.32334532,
0.3583374
],
[
1.21293704,
-0.85574468,
-1.43058619
],
[
0.52649377,
0.16307285,
0.4215923
],
[
0.13084609,
0.43044961,
0.01981852
],
[
-0.0364916,
0.42102553,
0.53887864
],
[
0.03295217,
-0.49822039,
-0.11486715
],
[
1.12435907,
0.49064996,
0.43818648
],
[
0.0459133,
0.02498763,
-0.33480509
],
[
0.18913751,
0.08782575,
0.03004859
],
[
0.78295443,
1.11156767,
0.82150156
],
[
0.9665217,
-0.59434781,
0.38016237
],
[
-0.22018471,
0.36034043,
-0.0417069
],
[
-0.54182284,
-0.08954591,
0.23674822
],
[
-0.73706858,
-0.72526021,
0.3919298
],
[
0.35594163,
-0.45231871,
-0.92658849
],
[
0.46955841,
-0.55101361,
0.66632983
],
[
-0.52716754,
-0.2045834,
-0.44637477
],
[
0.13143434,
-0.12972527,
-0.51013818
],
[
-0.05782376,
0.47980797,
-0.60992843
],
[
-0.11938169,
-0.42690121,
-0.1320573
],
[
0.67097603,
0.67423294,
0.29970769
],
[
-0.32428416,
-0.44867787,
0.19917444
],
[
0.30712442,
0.42328789,
-0.14195396
],
[
-0.37546728,
0.47652666,
-0.55053499
],
[
0.01089832,
-0.37548386,
0.15235493
],
[
-0.02726376,
-0.34823842,
0.66595093
],
[
0.40311157,
0.47482523,
-0.10406985
],
[
0.91288877,
0.39232123,
-0.77864161
],
[
-0.20129218,
0.59987802,
0.27525921
],
[
-0.3319488,
0.32241597,
-0.24571245
],
[
0.01784248,
1.17174566,
0.31225234
],
[
0.13235192,
-0.37407024,
-0.06032259
],
[
0.13570865,
-0.01596362,
-0.14475304
],
[
0.42864081,
0.08875287,
0.16848548
],
[
0.54164097,
0.27118216,
-0.05611794
],
[
0.26869778,
0.52687231,
-0.18129707
],
[
-0.31494751,
-0.12986606,
-1.00182244
],
[
0.19717004,
-0.09815927,
-0.26027088
],
[
-0.07759492,
-0.58270047,
-0.32413027
],
[
-0.23192114,
0.08594854,
-0.67116965
],
[
0.47698891,
-0.12263033,
-0.11302756
]
] |
[
[
0.041180956140188366,
0.0016741780994536408,
-0.000013167830391549301
],
[
0.0016741780994536408,
0.029863426390599346,
0.00831610224929329
],
[
-0.000013167830391549301,
0.00831610224929329,
0.02550317217810697
]
] | true
| null | null | null | null | null | 2.507495
| 0.88098
| null |
CO_1820960906970104864225545
|
1820960906970104864225545078603520967737595363394646679615439734950539452915606051773550141393064665661136383006027061289507528356825710427229917826222921
|
9084106598381077365070816111948057762880638180077785999800143931192190189933925315395298301089220187316502064861761432347787728996716539134479696375509760
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24570129,
1.4464421,
8.54130003
],
[
0.94355029,
10.27947773,
6.43459152
],
[
1.97168587,
5.63235483,
3.98761069
],
[
2.27032525,
7.08334507,
0.98452146
],
[
11.25937911,
5.1746881,
10.1264871
],
[
9.24821372,
8.52842173,
4.73221361
],
[
7.62374245,
0.45636871,
8.32022491
],
[
6.01349464,
2.63020504,
6.32301696
],
[
9.72160531,
2.38301055,
0.04227826
],
[
9.71412203,
0.66513608,
5.41312473
],
[
1.44353822,
9.87863742,
9.73722921
],
[
5.98374709,
6.50330094,
4.36718363
],
[
4.45574333,
10.92132728,
5.99366306
],
[
6.01812027,
2.68329135,
10.16108166
],
[
5.24844404,
6.50851774,
9.59166113
],
[
10.86296911,
6.09013679,
7.00136274
],
[
7.18374392,
4.82045846,
1.1964006
],
[
3.94968785,
1.03724409,
3.13321854
],
[
8.46700015,
7.93266238,
8.38719763
],
[
10.10682772,
5.83320455,
2.09435942
],
[
2.33445674,
2.1453884,
6.01655544
],
[
4.22093249,
9.63095496,
0.28582226
],
[
0.67394742,
2.75410252,
3.07383786
],
[
9.43572516,
10.3224403,
11.11635644
],
[
2.8132157,
7.61140253,
6.69537297
],
[
2.64297979,
1.12918328,
0.02429067
],
[
2.83699983,
4.25895016,
8.5002218
],
[
3.62091821,
4.23313113,
0.46145908
],
[
7.19033183,
8.11914928,
0.38338068
],
[
7.51148224,
10.98684177,
2.29034932
],
[
3.5943537,
8.52870814,
3.80552815
],
[
8.63005845,
3.73762358,
4.8283342
],
[
0.95395297,
5.43067183,
8.32951956
],
[
7.64026388,
7.44940309,
4.98290531
],
[
6.03395128,
0.32923392,
6.97372124
],
[
10.48527269,
10.05588961,
5.48397453
],
[
3.48275773,
8.64095533,
1.80703928
],
[
0.20119051,
4.81252857,
3.05414609
],
[
10.26655819,
2.251393,
4.1787358
],
[
3.63505783,
6.25985211,
8.10925723
],
[
9.77161587,
7.74588057,
6.6433982
],
[
8.02423189,
9.85454332,
8.05138622
],
[
1.20637491,
6.46117903,
5.85503784
],
[
8.46804123,
8.63941009,
10.34092344
],
[
9.36497823,
1.14932813,
7.41969044
],
[
1.76008951,
8.78551893,
7.92701913
],
[
3.80713366,
6.24173989,
0.06179545
],
[
2.74411926,
0.21001838,
6.58631177
],
[
10.02273685,
4.53868505,
0.40790078
],
[
1.84660083,
3.73224363,
4.8184963
],
[
2.05310003,
4.23081208,
10.38228559
],
[
3.9808465,
2.21022039,
10.40929955
],
[
8.76422912,
0.62235672,
1.13605783
],
[
5.55014602,
3.73319305,
0.6426135
],
[
8.51164323,
9.42421195,
1.35635438
],
[
11.25586095,
9.78644433,
11.02690794
],
[
2.68096155,
5.19114246,
2.1595952
],
[
2.32160121,
8.40321999,
10.77670182
],
[
6.67351011,
4.28764304,
5.37708078
],
[
10.11049872,
7.38227981,
3.42636059
],
[
8.47184478,
10.68993706,
4.11033964
],
[
0.95728725,
0.77486607,
10.16714682
],
[
3.20134403,
10.78559303,
10.26883928
],
[
9.94801155,
6.36416601,
8.91163972
],
[
9.79933713,
4.6309528,
6.0648208
],
[
8.25601649,
6.69592733,
1.38134805
],
[
6.0974073,
9.73585086,
1.21032655
],
[
6.1321198,
5.53885137,
2.71786586
],
[
5.54053007,
8.24917469,
3.59144801
],
[
2.0444183,
9.04255166,
5.31602108
],
[
9.38056282,
0.78309903,
9.89849427
],
[
6.65120222,
6.12196093,
11.03928695
],
[
4.33335415,
8.97347743,
6.49639297
],
[
0.14160885,
10.63306351,
8.3029026
],
[
4.73184857,
4.48393488,
9.60820024
],
[
1.84904914,
1.25986229,
3.90090473
],
[
1.49850082,
2.74438823,
7.81603167
],
[
0.38182389,
6.34656305,
0.46821104
],
[
3.54698734,
11.2657998,
1.43769852
],
[
5.92124796,
0.94834405,
2.65235216
],
[
4.45649901,
1.73969564,
5.03205245
],
[
6.80436359,
6.91024437,
8.367877
],
[
6.42378652,
0.7087237,
10.01165757
],
[
3.8240991,
6.53942861,
4.80516912
],
[
0.3594367,
0.96542278,
6.29020624
],
[
1.827581,
7.3528334,
3.02590684
],
[
8.66635516,
4.53571365,
2.93332016
],
[
10.69750078,
3.13978548,
9.69046932
],
[
2.73069442,
2.4980848,
1.60699408
],
[
7.76886154,
3.08141552,
11.27486196
],
[
11.13148649,
2.04378306,
1.44621721
],
[
4.08128218,
10.55539762,
4.09793242
],
[
7.84613293,
1.97898312,
5.48407752
],
[
5.40701765,
8.39233853,
10.49460393
],
[
6.75420914,
2.6524607,
8.2213935
],
[
3.89611573,
3.22032375,
7.04387042
]
] |
[
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_1408"
] | 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_3305865730139587810197844
|
3305865730139587810197844597301197216117838821464774992111404709923564185233491218040535162884116607102162225913174855185595371460703936639796842864022539
| 2025-04-16T21:23:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.839244
|
[
[
0.07073924,
-0.18896258,
-0.07947415
],
[
-1.48325389,
-0.38629226,
0.35468094
],
[
-1.02080216,
0.00885225,
-2.00421492
],
[
0.55027903,
0.11745506,
0.79992191
],
[
0.89962318,
0.51237426,
0.38834834
],
[
-0.49697866,
-1.60039647,
0.94170954
],
[
0.86058119,
-0.74903609,
-0.3481163
],
[
-1.20274012,
-1.05734511,
-0.41889933
],
[
0.1195476,
1.69364359,
-0.35699647
],
[
0.11742964,
1.10327258,
0.90891733
],
[
-0.66575757,
0.61456025,
0.37157585
],
[
-0.20305876,
0.62259372,
0.04737049
],
[
-0.60128904,
0.89141357,
-0.35890616
],
[
-0.10954405,
0.72819675,
-0.27600341
],
[
-0.29797253,
0.36454481,
-0.66678525
],
[
-0.52107637,
0.54926424,
-0.18205056
],
[
-0.80274729,
-0.05748238,
0.27202397
],
[
-0.35605928,
-0.58594093,
0.45940734
],
[
0.52848747,
0.09010875,
-0.52208503
],
[
1.00327546,
-1.29821304,
1.01379587
],
[
0.2359653,
-0.92084214,
1.33621096
],
[
-0.36946486,
0.4382763,
-0.03007837
],
[
-0.15782718,
1.03879643,
0.99247561
],
[
-0.38167582,
-0.97536048,
-0.60355509
],
[
-0.20788882,
-0.92009933,
0.50721143
],
[
0.31438316,
0.07655124,
-0.94309501
],
[
0.74455381,
-0.43474608,
-0.37844933
],
[
0.21257351,
-0.41050836,
0.08173779
],
[
0.67539942,
-0.01378559,
-0.31423335
],
[
-0.8733291,
-0.50099639,
0.44961724
],
[
-0.22774587,
-0.6661583,
-1.79098686
],
[
0.36518198,
-0.52198206,
1.32216849
],
[
0.93724129,
-0.84353859,
0.06616465
],
[
-0.60133458,
-0.69008647,
0.06714989
],
[
-0.4567206,
-0.23050221,
-0.34733635
],
[
-0.73304902,
-0.49888834,
-0.62075322
],
[
0.38974361,
0.23127148,
-0.01815685
],
[
0.48130039,
-1.01227411,
-0.78360774
],
[
0.56193145,
0.01877166,
-0.98969716
],
[
-0.24327115,
0.12555316,
-0.31306661
],
[
-0.61322214,
0.1141551,
0.05703068
],
[
-0.37541212,
1.60139179,
0.10244297
],
[
0.39687835,
-0.36734974,
0.64072278
],
[
0.38340132,
0.21570942,
1.23898813
],
[
-0.05215698,
-0.35492933,
-0.86216413
],
[
0.21546698,
-0.03222423,
-0.05125395
],
[
-0.42745701,
-0.05888037,
-0.52030703
],
[
0.5180255,
0.5288589,
-0.47417865
],
[
-0.05325597,
-0.81146203,
-1.43236454
],
[
0.26320903,
1.22257886,
-0.42578034
],
[
-0.3046117,
-0.00614295,
-0.3071523
],
[
-0.15542592,
-0.49281859,
-0.40136596
],
[
0.64780134,
0.20288327,
-0.14100828
],
[
-1.12975791,
-0.58948801,
-0.29448357
],
[
-0.34092792,
-0.13418954,
-0.02562265
],
[
-0.24030105,
-0.39498684,
-0.1200256
],
[
0.11494944,
0.33774705,
0.15218685
],
[
0.055615,
-0.21149098,
0.35343039
],
[
0.36544348,
0.937235,
-0.34762436
],
[
0.46499252,
1.24450013,
0.10406005
],
[
0.66077678,
0.13035835,
-0.56301471
],
[
-0.18486802,
0.70952246,
-0.49793567
],
[
0.89096138,
-1.27769972,
0.11598125
],
[
-0.9452073,
-0.01173343,
-0.34691661
],
[
0.53926086,
0.116179,
0.94541257
],
[
-0.39799018,
0.95436806,
-0.1291604
],
[
0.20618527,
0.01861243,
-0.04481844
],
[
0.95977129,
0.56152072,
-0.31450268
],
[
0.0298354,
0.22721752,
0.46863337
],
[
0.68433146,
-0.02549032,
-0.41530592
],
[
0.14468623,
-0.32987378,
0.79135527
],
[
0.81979103,
0.00440524,
0.86615696
],
[
-0.34750003,
-0.101955,
-0.30712491
],
[
0.68793289,
-0.23038412,
-0.78585061
],
[
0.02267752,
0.70713424,
-0.01325115
],
[
-0.38288639,
0.89407048,
-0.23653699
],
[
0.29440234,
0.79991565,
0.33140068
],
[
-0.02729592,
0.55674156,
-0.1743171
],
[
-0.56709803,
1.53812806,
0.52474689
],
[
0.13448189,
-0.39569542,
0.13382866
],
[
-0.04371363,
-0.41396621,
-0.1927269
],
[
-0.94582699,
-0.09084205,
0.42467564
],
[
0.25512145,
0.92737625,
-0.14644755
],
[
-0.1075379,
0.13621402,
0.21673597
],
[
0.1126275,
-0.1009815,
0.24553851
],
[
0.43701558,
0.00484898,
0.25148411
],
[
-0.09362093,
0.30160797,
-0.87455013
],
[
-0.32482946,
0.18542426,
0.74045898
],
[
0.01590378,
-0.85292896,
0.89569947
],
[
0.61797815,
-0.87989917,
-0.35350097
],
[
0.05092615,
-0.06717403,
0.52576912
],
[
0.60793686,
-0.73647134,
0.95056981
],
[
-0.25727616,
-0.4267083,
0.65600876
],
[
0.14368956,
-0.74886448,
-0.45104242
],
[
-0.36427281,
-0.1327964,
1.07981077
],
[
0.05283538,
0.42638455,
0.41119981
]
] |
[
[
0.06779880212317725,
-0.0009645987214744908,
-0.0017477899462805596
],
[
-0.0009645987214744908,
0.04799037827153395,
0.005481281355619192
],
[
-0.0017477899462805596,
0.005481281355619192,
0.0453367743524622
]
] | true
| null | null | null | null | null | 2.249221
| 0.966527
| null |
CO_4554975636223774843066842
|
4554975636223774843066842390721663156599708027161655599275129607094516028771765300931617839810233558031053514529172996770278020788227853279302692547082731
|
9500307120607996927023670495111524510841255964308079414752172036479119631420105953998585431915029282200375617172902478370315771261821068092445552492283048
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31048287,
1.48086603,
8.39624733
],
[
1.21618098,
10.41634007,
6.42251829
],
[
2.0673074,
5.66002239,
4.14838461
],
[
2.16997624,
7.11246949,
0.83377317
],
[
11.05295866,
5.00700213,
10.15641252
],
[
9.24277916,
8.62208562,
4.68918499
],
[
7.5864893,
0.35675397,
8.3805993
],
[
6.03898534,
2.71424652,
6.39793589
],
[
9.60800356,
2.25552228,
0.03223314
],
[
9.66573725,
0.62385392,
5.40124071
],
[
1.3993643,
9.75366681,
9.70357229
],
[
5.90723716,
6.36620782,
4.37705676
],
[
4.72000908,
10.63349879,
6.00511576
],
[
5.77323191,
2.42018938,
10.40746144
],
[
5.18130319,
6.36205882,
9.71834149
],
[
10.87609201,
6.02668519,
6.87371291
],
[
7.25473818,
4.72157131,
1.23430101
],
[
4.16306783,
1.26241133,
3.00003694
],
[
8.45085974,
7.82418669,
8.44575067
],
[
10.14796204,
5.90866333,
2.04053997
],
[
2.57545238,
2.17581934,
5.86912331
],
[
4.65805864,
10.16162899,
0.04805633
],
[
0.78741876,
2.63245498,
3.06860939
],
[
9.43825142,
10.36498242,
11.2748001
],
[
3.07062854,
7.67877065,
6.67410412
],
[
2.20822628,
1.1842074,
0.28435644
],
[
2.68126654,
4.31873201,
8.55710407
],
[
3.5225734,
4.24988652,
0.54467191
],
[
7.14391183,
8.07439699,
0.56029763
],
[
7.53159899,
11.07933079,
2.41468288
],
[
3.35606911,
8.88281122,
3.37953215
],
[
8.63233037,
3.7424298,
4.62831822
],
[
0.78697034,
5.23431201,
8.27481539
],
[
7.47056126,
7.73316281,
4.69010484
],
[
6.17977971,
0.37689757,
6.84160043
],
[
10.7401809,
10.16268184,
5.40237072
],
[
3.2024839,
8.84126474,
1.32879411
],
[
0.13726941,
4.82389925,
3.27956858
],
[
10.24641595,
2.19761106,
4.28284248
],
[
3.56326179,
6.26391987,
8.20893994
],
[
9.73315749,
7.70537878,
6.6057714
],
[
7.99525736,
9.6914107,
7.96281621
],
[
1.14231423,
6.57740425,
5.74739079
],
[
8.34963065,
8.68525943,
10.34539182
],
[
9.28489337,
1.04758196,
7.41678747
],
[
1.85819957,
8.90889015,
7.78097272
],
[
3.83723639,
6.24343185,
0.03339227
],
[
3.01068343,
0.08565118,
6.68629766
],
[
9.83602097,
4.35106281,
0.53920926
],
[
1.84975928,
3.6146677,
4.75482377
],
[
1.89555299,
4.3269755,
10.46785509
],
[
3.73804946,
2.25174841,
10.88179678
],
[
8.82109338,
0.65450421,
1.20750923
],
[
5.49416467,
3.72862089,
0.8014546
],
[
8.64148544,
9.42147315,
1.53845698
],
[
11.30909409,
10.05317969,
11.1950148
],
[
2.67411578,
5.20884239,
2.10394841
],
[
1.76032222,
7.98805222,
10.4034927
],
[
6.70028195,
4.35594618,
5.51057768
],
[
9.94169056,
7.23220778,
3.52805317
],
[
8.33004231,
10.62102178,
4.27739059
],
[
0.8251413,
1.03813663,
10.19064884
],
[
2.88927653,
10.9077691,
10.36876763
],
[
10.06252997,
6.39189474,
9.00438524
],
[
9.74948416,
4.80049795,
5.82875917
],
[
8.30966826,
6.53961181,
1.37331721
],
[
6.17644361,
9.80978728,
1.42802172
],
[
5.99753516,
5.21018222,
2.86286327
],
[
4.9620527,
7.82243106,
3.35823634
],
[
2.33899332,
9.10134886,
5.24318033
],
[
9.0106285,
0.65108427,
9.96133283
],
[
6.52473747,
6.08756453,
11.12120787
],
[
4.70899743,
8.8284355,
6.74668156
],
[
0.1811363,
10.74495008,
8.29888321
],
[
4.65245867,
4.25680853,
9.65017838
],
[
2.09340456,
1.17272592,
3.93060073
],
[
1.62441859,
2.58901249,
7.79442679
],
[
0.22440465,
6.20759376,
0.56629867
],
[
3.65426391,
0.02853313,
1.41021835
],
[
6.10312442,
1.15184975,
2.5105592
],
[
4.57809081,
1.95508966,
4.96834151
],
[
6.84372223,
6.80032823,
8.44415242
],
[
5.87043889,
0.27692437,
10.33023276
],
[
3.81878554,
6.26685717,
5.1394371
],
[
0.42377008,
1.04500245,
6.23905332
],
[
1.8535966,
7.44235974,
3.00260116
],
[
8.63121497,
4.3732029,
2.80944863
],
[
10.47674879,
3.07177453,
9.55628382
],
[
2.64921705,
2.64765572,
1.79262447
],
[
7.63165229,
3.02450696,
11.2888279
],
[
0.05970934,
2.01738531,
1.26055238
],
[
4.248857,
10.74227189,
3.96058507
],
[
7.82589224,
2.02562484,
5.25822994
],
[
5.41955595,
8.44811708,
10.6565312
],
[
6.66720782,
2.36594802,
8.36417893
],
[
3.98260722,
3.25914684,
7.01085429
]
] |
[
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_880"
] | 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_3310919825201249234103657
|
3310919825201249234103657800531642343844587295371676276720541785272144167133317732509501115815227474052346915765377394871521140148737612893839949131933951
| 2025-04-16T20:15:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.553514
|
[
[
0.27389582,
-0.57120414,
-0.43242926
],
[
-0.1866219,
0.20544227,
-0.11662669
],
[
-0.32469335,
-0.1066716,
0.04950288
],
[
-0.55122767,
0.67471892,
0.51781989
],
[
0.56333269,
0.15890638,
0.46370615
],
[
0.52478693,
1.2818129,
-1.21248303
],
[
-1.01645701,
0.06072982,
-0.03319145
],
[
-0.1215993,
-0.75494336,
-0.096695
],
[
-0.06261662,
0.50242027,
1.18255558
],
[
-0.04489641,
0.1562688,
0.73347857
],
[
0.77740581,
-0.90793004,
1.06297414
],
[
-1.01283741,
0.50952664,
-0.09658833
],
[
-0.00380367,
-0.39819855,
0.92746422
],
[
1.20599947,
0.50674933,
0.64383846
],
[
-0.65849386,
0.322346,
0.06679653
],
[
0.79815127,
0.01729108,
1.30173466
],
[
-0.93150959,
-0.83936906,
0.11383933
],
[
0.07749463,
0.63500692,
-0.01825271
],
[
-0.05608129,
-0.20584872,
0.44378323
],
[
1.02045694,
0.02458284,
0.01362608
],
[
-0.41190766,
0.78597379,
-1.29116793
],
[
0.23577879,
0.66763616,
-0.22704212
],
[
-0.22749604,
-0.49076448,
-0.19975145
],
[
-0.91516039,
-1.57138157,
0.55248819
],
[
0.20192559,
0.10097888,
0.52552689
],
[
-0.76052941,
0.09725357,
-1.2061753
],
[
-0.32579384,
-0.44931437,
1.21646464
],
[
-0.47799287,
-0.45502362,
-1.96296604
],
[
1.04394466,
0.93990964,
-0.38636733
],
[
-0.28413394,
-0.01895932,
-0.73317496
],
[
-0.35789034,
0.20479024,
-1.45320025
],
[
0.67536577,
-0.16628436,
1.0105591
],
[
-1.19161693,
0.00569959,
-0.65454186
],
[
0.03124223,
-0.19460098,
-0.09155532
],
[
-0.03249857,
0.01327434,
-0.05521829
],
[
-1.16211355,
-0.30072085,
-0.38805056
],
[
-0.06103834,
0.31326459,
0.69523233
],
[
-0.27620378,
-0.08063632,
0.12526763
],
[
0.09196178,
0.4273505,
-0.32453541
],
[
0.6314015,
0.03979955,
-0.26563809
],
[
0.42473489,
-0.21860854,
0.28546128
],
[
0.15690919,
1.28675845,
-0.6278222
],
[
-1.05760423,
-0.67392449,
0.65621958
],
[
-0.16777109,
0.68363356,
1.72900576
],
[
-0.25147441,
0.10344154,
-0.3287364
],
[
-0.46511577,
0.0476124,
-0.6640966
],
[
-0.48181578,
-0.03391641,
0.49905242
],
[
0.07044444,
-0.66545839,
-0.07098684
],
[
-0.81194712,
0.14920867,
-0.19183543
],
[
-0.10598812,
-1.1402419,
0.00483003
],
[
0.02613676,
0.19137918,
-0.37714789
],
[
-0.41897153,
-0.60017974,
0.03749696
],
[
0.06984217,
-0.08239676,
-0.29298512
],
[
0.00213003,
0.18280453,
0.24513925
],
[
-0.91779585,
-0.10143292,
-0.47153983
],
[
0.27615508,
0.53915817,
-0.45265853
],
[
0.20091157,
-0.04950526,
0.41458909
],
[
-0.49345963,
-0.4378612,
-0.18273183
],
[
0.56678675,
0.50550072,
-0.54849628
],
[
-0.73955307,
-0.16339239,
0.72507837
],
[
0.21685193,
0.14341695,
0.38858896
],
[
0.30365988,
0.12500949,
0.12851731
],
[
-0.48696073,
0.23531411,
0.43150486
],
[
0.82139816,
-0.65489846,
-0.25117176
],
[
-0.23097926,
-0.25763662,
-0.4722037
],
[
-0.15284541,
-0.41173255,
0.07164243
],
[
0.81758276,
-0.00185564,
0.90839775
],
[
0.7350483,
-0.0652272,
-0.43426461
],
[
1.54634605,
-0.30535247,
-0.02835919
],
[
-0.18650248,
0.79798191,
1.02331012
],
[
-0.20883034,
-0.54150996,
-0.04052117
],
[
1.64264774,
-0.07484267,
1.21990176
],
[
0.62550286,
0.91158864,
-0.26625579
],
[
0.55610186,
-0.04234271,
0.19493583
],
[
-0.04334108,
0.35029343,
-0.61808175
],
[
-0.07328379,
0.22935246,
0.7704748
],
[
-0.2229242,
0.37699102,
0.49554535
],
[
1.35743184,
0.32107226,
-0.18724081
],
[
0.04942257,
0.41561674,
0.41507249
],
[
0.6771014,
-0.67646023,
-0.00802466
],
[
-0.45017819,
-0.58948175,
-0.21448657
],
[
-1.05399312,
-0.7813307,
-0.15715534
],
[
0.20124257,
0.43538179,
-0.50050002
],
[
-0.37171079,
-0.07115951,
-0.38394341
],
[
0.56518744,
0.34844809,
-0.2491277
],
[
0.64120359,
0.20570138,
0.0747602
],
[
-0.24688305,
0.06851912,
-0.08577237
],
[
0.86285904,
0.08609717,
-1.65880477
],
[
0.07456532,
0.43339815,
-0.28333409
],
[
-0.19211605,
0.31294187,
-0.18836499
],
[
0.30473656,
-0.23608487,
0.33678464
],
[
-0.02412062,
-0.24029338,
-0.32771768
],
[
-0.1695728,
0.39673067,
-0.24034644
],
[
0.01059371,
-1.30426053,
-1.38072963
],
[
0.32628036,
-0.31533773,
0.20852823
],
[
-0.71275202,
-0.26360124,
0.51706697
]
] |
[
[
0.044286410492353136,
-0.006155372636180212,
0.0018429911294833444
],
[
-0.006155372636180212,
0.031259378685099336,
0.008475850716894945
],
[
0.0018429911294833444,
0.008475850716894945,
0.03390549125780878
]
] | true
| null | null | null | null | null | 2.070932
| 0.909299
| null |
CO_4815094971696501810462978
|
4815094971696501810462978690709348427230138858911681639484128848680349012999090719299480939345958511140509527821109185986511689893527084607972867273931707
|
1804961217691665633518014690144915175955727773325981201856652280292889969740599642751009668870547702373683139938584687437424717398746815296988538061307498
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18766317,
1.50818543,
8.49178661
],
[
1.05814167,
10.34559824,
6.47599445
],
[
1.92326994,
5.67622909,
4.01243453
],
[
2.25653288,
7.02768819,
0.91013831
],
[
11.23965708,
5.05488047,
10.15013165
],
[
9.2575461,
8.45136526,
4.6746008
],
[
7.68114272,
0.40845105,
8.33701882
],
[
5.94434416,
2.67960472,
6.35664511
],
[
9.65101269,
2.39390573,
0.08519188
],
[
9.75209766,
0.69508417,
5.3683806
],
[
1.36119402,
10.10158033,
9.71463911
],
[
6.00742903,
6.35542333,
4.46183999
],
[
4.58148911,
10.77647603,
6.04247688
],
[
5.96166603,
2.60880443,
10.19496404
],
[
5.20985344,
6.49071097,
9.55775983
],
[
10.82664362,
6.01927385,
6.89267031
],
[
7.22368909,
4.91865429,
1.19257824
],
[
3.92485586,
0.92424383,
3.09988031
],
[
8.52556555,
7.9136157,
8.32706286
],
[
10.14488516,
5.95408848,
1.96341711
],
[
2.55220074,
2.17035012,
6.03507925
],
[
4.12139672,
9.54811498,
0.25629246
],
[
0.74697918,
2.7506188,
3.12490004
],
[
9.47479194,
10.45772749,
11.14885175
],
[
2.77085893,
7.60272874,
6.74879113
],
[
2.62396914,
1.16698807,
0.11490306
],
[
2.8964836,
4.3444783,
8.49793889
],
[
3.64428179,
4.22280923,
0.64683863
],
[
7.1521679,
8.14977533,
0.3682239
],
[
7.43307608,
10.97996972,
2.3312592
],
[
3.43640265,
8.46673334,
3.80901913
],
[
8.58828776,
3.74164262,
4.64332954
],
[
1.03575165,
5.34577848,
8.35532964
],
[
7.71383425,
7.25283742,
4.79078195
],
[
6.14337288,
0.43003181,
6.9139267
],
[
10.71566625,
10.15958276,
5.39203205
],
[
3.70607305,
8.25302515,
1.7289261
],
[
0.24673553,
4.78567991,
3.06159787
],
[
10.34047774,
2.22821818,
4.20554118
],
[
3.51535444,
6.3122651,
8.17516123
],
[
9.71112343,
7.70750296,
6.5349037
],
[
8.00493733,
9.81303207,
8.06071701
],
[
1.16436007,
6.55237999,
5.79119797
],
[
8.52141202,
8.62932011,
10.21939078
],
[
9.37672731,
1.11629728,
7.38216232
],
[
1.80727324,
8.93711524,
7.99663401
],
[
3.73783861,
6.16604444,
11.14511594
],
[
2.84763556,
0.19788466,
6.70599828
],
[
10.08915136,
4.43202933,
0.47158849
],
[
1.98471282,
3.8337512,
4.83867627
],
[
1.94810919,
4.18147869,
10.5369283
],
[
4.01697066,
2.27107538,
10.67532919
],
[
8.78546206,
0.68884283,
1.19788795
],
[
5.55449238,
3.74977702,
0.75687135
],
[
8.60513333,
9.4705207,
1.37826324
],
[
11.23949382,
9.76270314,
11.1021357
],
[
2.76386384,
5.23460669,
2.09090934
],
[
2.36785456,
8.62068132,
10.9235779
],
[
6.66867704,
4.31322007,
5.38681174
],
[
10.25135507,
7.50378607,
3.29858942
],
[
8.38276721,
10.3991988,
4.0622031
],
[
1.04429288,
0.86121968,
10.1158917
],
[
3.26562587,
10.87872409,
10.19870982
],
[
9.9326182,
6.36028201,
8.83066481
],
[
9.77597492,
4.67500323,
5.97848826
],
[
8.34577373,
6.70313496,
1.27297353
],
[
6.06830882,
9.81607586,
1.15109271
],
[
5.99421322,
5.54525064,
2.73403619
],
[
5.30371582,
8.1260628,
3.9376962
],
[
2.0304467,
8.95258812,
5.23298589
],
[
9.53759312,
0.82683892,
9.94467318
],
[
6.43089185,
6.14568909,
11.04495977
],
[
4.30565918,
8.87601621,
6.62819202
],
[
0.03434406,
10.73787602,
8.25608821
],
[
4.74806773,
4.39833547,
9.56626017
],
[
2.00930508,
1.33523848,
3.99697502
],
[
1.71057314,
2.66053516,
7.82896776
],
[
0.16303337,
6.4414255,
0.4377461
],
[
3.34215959,
11.1342083,
1.44546198
],
[
5.85778537,
0.96962389,
2.65840384
],
[
4.51837094,
1.67129324,
5.14543678
],
[
6.83691328,
7.05527871,
8.40135934
],
[
6.63466742,
0.69677397,
10.04229471
],
[
3.67347362,
6.55665281,
4.98706087
],
[
0.32443677,
1.04450599,
6.34326786
],
[
1.70083097,
7.38523297,
2.93617464
],
[
8.66807522,
4.48792741,
2.78932032
],
[
10.55120762,
3.13869026,
9.74257631
],
[
2.86947146,
2.41091626,
1.80188241
],
[
7.77167274,
3.17724857,
11.26224447
],
[
11.27680589,
2.19450914,
1.38605389
],
[
4.03528397,
10.49872506,
4.14112656
],
[
7.94970225,
1.95409652,
5.30922618
],
[
5.41379691,
8.43712809,
10.55138674
],
[
6.58778132,
2.72029571,
8.22865948
],
[
4.08196048,
3.47057575,
6.90295709
]
] |
[
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_2366"
] | 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_3311700438149674011825007
|
3311700438149674011825007103416057942457146093691662763980310393186636772284555261563283136347437578619002836964550047098033409529543580658923626080737046
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.262003
|
[
[
-0.04496526,
0.25191529,
-0.11467549
],
[
-0.43803048,
0.27979521,
0.16053028
],
[
-0.34440384,
-0.23106283,
0.91065082
],
[
-1.00575134,
-1.28843125,
-0.97817236
],
[
0.43037475,
0.39054913,
-0.92413471
],
[
-0.48485725,
0.63995673,
0.30341041
],
[
1.51698767,
0.66848939,
1.53521119
],
[
-0.74700857,
1.24023341,
-0.64395233
],
[
-0.25096769,
-1.69478149,
-0.1567075
],
[
0.63220632,
0.92833854,
0.45157084
],
[
0.71340728,
1.25500231,
-2.16674024
],
[
0.34211631,
-0.69462621,
0.6104694
],
[
-0.19629929,
0.89385316,
-0.13288037
],
[
2.05150192,
-0.46291907,
-1.12479406
],
[
-0.02405522,
-0.65692995,
-0.21317709
],
[
0.6857846,
-1.59413399,
-0.12221296
],
[
-0.80255418,
0.0852262,
0.956127
],
[
1.37258271,
0.09223784,
1.07053626
],
[
-0.56923041,
0.31453943,
0.79949274
],
[
0.09301743,
-1.20770365,
0.25399655
],
[
1.04030182,
-0.98196664,
0.42308231
],
[
-0.80920575,
-0.41894953,
1.18867547
],
[
-0.60568452,
-0.26346948,
-0.13313411
],
[
-0.18503179,
1.08932102,
-0.19946706
],
[
-1.25863006,
0.37990128,
-0.73966905
],
[
-0.38144037,
-0.46414864,
-0.18457064
],
[
-0.66863393,
-1.47467844,
-0.70325255
],
[
-1.57055177,
1.61376241,
0.02960837
],
[
-0.03834346,
-0.4623619,
0.47408939
],
[
-1.57269674,
-0.56335704,
1.17836423
],
[
0.02416897,
-0.12249277,
0.14179939
],
[
-0.36484263,
-0.04163229,
-0.61753174
],
[
-0.14863793,
0.46435703,
-0.14714311
],
[
-0.1961893,
0.1088382,
-0.02382917
],
[
-1.20757849,
-0.0498917,
-0.83361313
],
[
-1.09227818,
-0.44056245,
-0.62142324
],
[
0.79448569,
0.38699028,
-0.39179844
],
[
0.13453145,
-0.46399436,
0.51752666
],
[
-0.35737293,
0.59942981,
0.19064058
],
[
0.3571321,
0.97473916,
-0.42983348
],
[
-0.57833351,
0.56490564,
0.17889315
],
[
-0.08890939,
-0.43718421,
-0.19802188
],
[
0.38027276,
0.00323389,
0.1941804
],
[
0.49974804,
0.0769956,
-1.03844975
],
[
0.48868363,
0.0704562,
-1.00752841
],
[
-0.13439818,
-0.51868018,
0.66628188
],
[
0.29713203,
0.09921753,
0.30514091
],
[
1.17794317,
-0.31065563,
0.06087123
],
[
1.33815669,
-0.25032605,
-1.23364556
],
[
-0.38479852,
2.24301822,
-1.01965026
],
[
0.38862564,
-0.74719793,
0.59904132
],
[
-0.23852883,
-0.19243507,
0.15643045
],
[
0.11824542,
-0.01545721,
-0.06262478
],
[
1.40118821,
0.07174099,
0.61696944
],
[
0.82316108,
1.06300555,
-0.03215769
],
[
-1.05531176,
-0.55272919,
0.29315699
],
[
0.44807481,
-0.42217304,
-0.39659907
],
[
0.63030953,
-0.51606589,
0.46061397
],
[
0.66359212,
0.57786544,
-0.4050566
],
[
0.71134543,
0.73487329,
0.53908767
],
[
-0.4486972,
0.37788425,
-0.22955081
],
[
0.30644764,
0.16828292,
-0.14171068
],
[
-0.70270023,
0.74483066,
-0.90138322
],
[
0.9211962,
-0.73872292,
0.47499579
],
[
-0.06923556,
0.02145651,
-0.14463964
],
[
0.06356679,
0.62496434,
-0.1730549
],
[
1.11283509,
0.42168365,
-0.07040574
],
[
-0.03393765,
-0.3381462,
-0.18686733
],
[
-0.55008496,
0.77576061,
-0.08466085
],
[
0.77006807,
-0.59597045,
-0.54370825
],
[
0.45522536,
-0.69872501,
0.27091989
],
[
-0.87317442,
-0.34101684,
-0.96977572
],
[
-0.33684242,
-0.48049766,
0.24885965
],
[
0.22231061,
-1.07947052,
1.80528778
],
[
-0.26720605,
0.51855923,
0.41802052
],
[
0.55201494,
-0.44795395,
-1.008603
],
[
-0.13578626,
0.20729546,
0.5608611
],
[
-0.72957287,
0.51096721,
0.2708215
],
[
0.04710561,
-0.1383905,
-0.21519328
],
[
-0.13820431,
-0.53601068,
-0.81458948
],
[
0.24546417,
-0.28150667,
0.51030188
],
[
0.41521244,
0.0126484,
-0.32072974
],
[
-0.23297784,
0.08697359,
0.11349903
],
[
-0.46044374,
-0.00376473,
0.10997111
],
[
-0.11294774,
0.78698395,
-0.17627512
],
[
-0.48488656,
-0.40341544,
1.88938545
],
[
-0.42020493,
-0.21480614,
0.43413209
],
[
-0.13690057,
0.11975806,
0.74732808
],
[
-0.15373976,
-0.02112317,
0.19099588
],
[
-0.44945619,
-0.2575108,
-0.3214317
],
[
-0.12633969,
0.52894707,
-0.04175155
],
[
0.0087103,
0.71145144,
-0.12670623
],
[
0.45423387,
-0.07498505,
0.02527312
],
[
-0.03247019,
-0.0645621,
-0.41800745
],
[
-0.06845287,
-0.887451,
0.49733948
],
[
-0.35387181,
0.34231105,
0.12242585
]
] |
[
[
0.02619651453848003,
-0.003913952062831149,
0.004124147996055942
],
[
-0.003913952062831149,
0.011167044742586722,
0.006700399525640113
],
[
0.004124147996055942,
0.006700399525640113,
0.021589894273159525
]
] | true
| null | null | null | null | null | 2.603602
| 1.014744
| null |
CO_1139735696025738846701209
|
11397356960257388467012096641242813951809247325408292702248257694482488101009411215511109159470145111481608568349953869610086243072158222076905211119096679
|
3555906000708559024581126066441053552060344859956186370912331179933217329479861316773602685663904078798700433187068197795650982963789043307798288024968677
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22230395,
1.50538919,
8.68103101
],
[
1.16329452,
10.30015994,
6.42966293
],
[
1.94400098,
5.63213561,
4.02460111
],
[
2.38169224,
7.11637173,
0.96562943
],
[
10.77348706,
5.36187426,
10.20357801
],
[
9.27634874,
8.52881543,
4.8345965
],
[
7.50467567,
0.20840607,
7.81887188
],
[
5.83319186,
2.3768918,
6.21886678
],
[
9.72227806,
2.62592984,
0.200236
],
[
9.74953673,
0.48781275,
5.42938898
],
[
1.3459244,
10.0048936,
9.85687584
],
[
6.00910592,
6.53332889,
4.45918808
],
[
4.50775288,
10.28478846,
5.87863265
],
[
6.06321948,
2.95186199,
10.10681107
],
[
5.25353101,
6.46189324,
9.67187447
],
[
10.9028864,
6.04181365,
7.07526846
],
[
7.46401538,
4.98167922,
1.18853767
],
[
3.78739713,
0.97063211,
3.01697168
],
[
8.30840071,
7.88845821,
8.13618938
],
[
10.25449913,
6.13269534,
2.06598818
],
[
2.30925529,
2.10697363,
5.95014149
],
[
4.29285531,
9.67614707,
0.24669293
],
[
0.48030012,
2.76371814,
3.32717762
],
[
9.1004323,
10.56607867,
10.90255025
],
[
2.987667,
7.58727977,
6.98980965
],
[
2.97971886,
1.23502067,
11.08823276
],
[
2.94281274,
4.20903408,
8.58701375
],
[
3.67036808,
4.14743339,
0.74944199
],
[
7.18752063,
8.16472954,
0.4015458
],
[
7.53740028,
11.09403972,
2.30429815
],
[
3.4605807,
8.44706751,
3.69555061
],
[
8.56354651,
3.73286211,
4.91720796
],
[
0.82579943,
5.35555849,
8.69384133
],
[
7.72663257,
7.27697797,
5.11325734
],
[
5.8981461,
0.20861148,
6.61844373
],
[
10.74916467,
9.96531778,
5.50792894
],
[
3.82033349,
8.28795654,
1.73877024
],
[
0.24790134,
4.89752683,
3.06294303
],
[
10.12635692,
2.14636138,
4.24278583
],
[
3.50609729,
6.13254455,
8.27509886
],
[
9.8991183,
7.65115555,
6.62002579
],
[
8.10971347,
9.6947477,
7.26885344
],
[
1.21455474,
6.38958487,
5.92741555
],
[
8.26043298,
8.63126007,
10.13207551
],
[
9.38294656,
0.91584228,
7.46908105
],
[
1.77306536,
8.87913059,
7.96317966
],
[
3.53475607,
5.99127275,
11.03540488
],
[
2.86919547,
0.08376832,
6.43706226
],
[
9.52653174,
4.76855394,
0.60128171
],
[
1.79007056,
3.67243142,
4.86784997
],
[
2.64488259,
3.42138397,
10.4059724
],
[
4.82959575,
1.58054411,
10.49627708
],
[
8.67359781,
0.80418367,
1.0921139
],
[
5.53857957,
4.01072524,
0.58050445
],
[
8.44049388,
9.50323274,
1.24151703
],
[
10.95577218,
9.93924893,
10.68507759
],
[
2.87486783,
5.24516652,
2.24716606
],
[
2.14353964,
8.65649166,
11.06983515
],
[
6.55635383,
4.16775588,
5.40979679
],
[
10.0463993,
7.4693013,
3.44731312
],
[
8.64404422,
10.46401086,
4.07402605
],
[
1.19717747,
0.81905619,
10.21031332
],
[
3.38622157,
10.70360696,
10.14915221
],
[
9.63024777,
6.42578528,
8.85672641
],
[
9.81378095,
4.64723688,
6.17684275
],
[
8.43777682,
6.81566505,
1.40771577
],
[
6.00186837,
9.83812283,
1.26898179
],
[
6.22121539,
6.02041326,
2.64405667
],
[
5.37174547,
8.42799965,
4.43523661
],
[
2.37545884,
8.93760365,
5.44421631
],
[
9.79138979,
1.15880643,
10.13138067
],
[
6.81460845,
6.19028413,
11.02886489
],
[
4.53996347,
8.79353153,
7.11804533
],
[
0.38657743,
11.00138541,
8.10981
],
[
5.01523724,
4.3825491,
9.25567412
],
[
1.84257125,
1.40140838,
3.87130333
],
[
1.43254391,
2.69398713,
7.76477746
],
[
0.45581696,
6.21364759,
0.45979035
],
[
3.32221539,
11.2143804,
1.31270162
],
[
5.94448182,
0.84028369,
2.93134225
],
[
4.24938745,
1.92867357,
4.84088372
],
[
6.57308769,
6.99309624,
8.28992086
],
[
7.54192667,
11.13273614,
9.69297259
],
[
3.77154867,
6.5116081,
4.77693871
],
[
0.40006152,
0.89145418,
5.9646236
],
[
1.75302349,
7.45321594,
2.85638866
],
[
8.73259191,
4.58249812,
3.04373196
],
[
10.68313491,
3.42192088,
9.82570168
],
[
3.24315687,
2.3652133,
1.54622248
],
[
7.77669491,
3.23978225,
11.25900637
],
[
11.23523505,
2.32431271,
1.50348073
],
[
3.8048332,
10.41656768,
3.9202794
],
[
7.8003842,
1.86774166,
5.48073541
],
[
5.33542123,
8.24907896,
10.61738545
],
[
6.63861203,
2.38374958,
8.11215011
],
[
3.91578315,
3.06527272,
7.13261615
]
] |
[
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_4126"
] | 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_3284470898056212806112294
|
3284470898056212806112294026837674631724919247398074344756016635442454459737087183668134651275115670933273442565491153606925932924967790614066751474589247
| 2025-04-16T17:32:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.23672
|
[
[
-0.45331659,
0.28314854,
0.30373519
],
[
-0.10063741,
-0.9221961,
0.35650176
],
[
-0.75410361,
-0.82176325,
0.17887956
],
[
-0.03691178,
0.81113413,
-0.72875919
],
[
0.10424207,
0.39036829,
-0.03430788
],
[
0.87492862,
-0.34520942,
-0.04345892
],
[
0.50169579,
0.0308175,
-0.65124998
],
[
0.73671019,
-0.21754114,
-0.39756832
],
[
-0.41293393,
1.03237622,
-0.49492668
],
[
0.56810195,
-0.06200195,
0.73652112
],
[
0.6435915,
0.1460676,
-0.15387317
],
[
0.46806666,
1.53214289,
0.6613334
],
[
0.84857334,
1.9172512,
-1.39730773
],
[
-0.52194897,
-0.6668291,
0.3267014
],
[
-1.05097652,
-0.82565441,
-1.00133104
],
[
0.07401815,
0.83282831,
-0.42620017
],
[
0.9918852,
-0.94872369,
1.25962745
],
[
-0.44090164,
-0.92543969,
0.02258045
],
[
-0.81816323,
-0.7086886,
0.57636129
],
[
0.07561212,
-0.84561649,
0.45792664
],
[
0.15795269,
1.43786256,
-1.29002311
],
[
-0.37373786,
0.98342314,
0.39534937
],
[
-0.89566351,
0.25714511,
1.04536713
],
[
1.00872486,
0.3306643,
-2.42731181
],
[
-1.17811811,
0.33078246,
-0.27285395
],
[
0.91461902,
-0.78209073,
-0.84516296
],
[
0.49957996,
0.10864421,
-0.01732968
],
[
0.30006851,
0.03258749,
-0.30053919
],
[
1.05969079,
-0.44129657,
1.51338614
],
[
-1.26381232,
-0.00075195,
0.76677882
],
[
0.7300947,
0.54953898,
-0.14282912
],
[
-0.10489803,
-0.38108921,
-0.98256755
],
[
-0.29184357,
-0.43530785,
-0.08898374
],
[
-1.86566129,
-1.00091213,
0.47208865
],
[
0.16271241,
0.11394108,
-0.25742722
],
[
-0.0060702,
-0.77807957,
-0.1312313
],
[
0.0302786,
-0.54601406,
0.20787752
],
[
-0.07827383,
0.1579944,
-0.77906248
],
[
0.85537997,
-0.47926331,
-0.53473992
],
[
0.51094957,
-0.13300224,
0.49659898
],
[
-0.49249835,
-0.09350416,
-0.12047449
],
[
0.31681791,
-0.17718668,
0.11782272
],
[
0.30023379,
0.29668977,
0.67318033
],
[
-0.08952903,
-0.13043354,
0.39205741
],
[
-1.81467871,
-0.36766814,
0.26572663
],
[
0.25961991,
-0.2516148,
0.17670674
],
[
1.39145834,
0.14385371,
-0.66467975
],
[
-0.26797727,
-0.06921267,
0.99255212
],
[
0.03745653,
-0.89877686,
0.42994461
],
[
-0.05414004,
-1.50146355,
-0.28264399
],
[
0.86798836,
0.30513084,
0.36394592
],
[
-0.28879835,
-0.40023276,
-0.43518035
],
[
0.62478483,
0.82331208,
-0.19896563
],
[
-0.02582472,
0.35133819,
0.58571351
],
[
-0.45029241,
-0.50598075,
0.44659143
],
[
-0.30842811,
-0.24906861,
0.66228281
],
[
-0.04050367,
-0.03879673,
0.02042242
],
[
0.31315636,
-0.15115297,
0.60533355
],
[
0.72375137,
-0.32185485,
-0.88333346
],
[
0.32602824,
0.41102673,
0.03061878
],
[
0.24424289,
0.17775088,
0.49303266
],
[
0.12879751,
-0.4346899,
0.07900302
],
[
-0.21898749,
-0.37811916,
0.2380849
],
[
0.18399131,
-0.47072094,
0.68201964
],
[
-0.6770546,
-0.12642189,
0.14596015
],
[
0.22386534,
1.57032082,
-0.71774498
],
[
0.7474001,
-0.25831139,
-0.65559956
],
[
0.17720186,
-0.61397997,
-0.4416158
],
[
-0.63426732,
0.24547782,
-0.09685
],
[
0.086484,
-0.79585423,
-0.58494744
],
[
-0.30394514,
0.14854508,
0.04321097
],
[
0.05167015,
0.71964545,
-0.27751977
],
[
0.80893811,
-1.37746688,
0.78231181
],
[
-0.81439752,
0.49795899,
0.34509695
],
[
0.34437849,
0.3099515,
-0.25703342
],
[
-0.41996231,
1.32588638,
-0.04560318
],
[
-0.34283772,
0.03011639,
-0.55240054
],
[
-0.62703528,
-0.76778003,
-0.36541806
],
[
-0.22213924,
0.64849596,
-0.17204331
],
[
-0.51920944,
-0.23091299,
0.19419837
],
[
0.17094045,
0.80658129,
0.44944585
],
[
-0.37709312,
0.72024551,
0.45903637
],
[
-0.1142812,
0.32430663,
0.11936659
],
[
0.65479809,
0.19176476,
-0.00905285
],
[
0.74653902,
0.60992979,
-0.39642628
],
[
0.24932768,
0.52594243,
-0.14967023
],
[
-0.84975461,
-0.25251358,
0.75651924
],
[
0.05990061,
0.36352493,
0.63159199
],
[
-0.35895995,
0.22667008,
0.13331175
],
[
0.65419281,
-0.48008612,
-0.74425889
],
[
-0.5834856,
0.43615999,
0.73544057
],
[
0.52795169,
-0.22041935,
-0.0366547
],
[
-0.92336763,
0.64733788,
0.56349368
],
[
-0.41720112,
-0.12084636,
-0.94449124
],
[
-0.07124302,
-0.09559269,
0.08253665
],
[
-0.41361884,
-0.33739083,
0.0600819
]
] |
[
[
0.04029699962028057,
0.0027943975351259853,
0.006433561204290419
],
[
0.0027943975351259853,
0.038296870428281816,
0.006036535120061091
],
[
0.006433561204290419,
0.006036535120061091,
0.034282963461652334
]
] | true
| null | null | null | null | null | 2.649284
| 0.962454
| null |
CO_4263981709367013676537512
|
4263981709367013676537512810282121623152195301750085450112105722428567840644494495859009103992708728695772969321342789411236490779345524800097172497762614
|
11921392403878675167390458792742257806690389143732825019361482993311599193925929635152291052801939669491676266205848702270428336934455237329226852808544019
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05809579,
1.4435363,
8.29121163
],
[
1.09185083,
10.37581608,
6.19707155
],
[
2.03958716,
5.63216801,
3.97399053
],
[
2.07295019,
7.2481207,
0.82187147
],
[
11.13673513,
5.02151438,
10.13355006
],
[
9.19050416,
8.62947374,
4.66804054
],
[
7.87643846,
0.48351635,
8.27846396
],
[
5.65525639,
2.62615428,
6.75074581
],
[
9.83583415,
2.25269726,
0.04621732
],
[
9.80446285,
0.83081729,
5.06692039
],
[
1.35725021,
9.86584772,
9.60875392
],
[
5.82817287,
6.41573325,
4.4627647
],
[
4.60460253,
10.64227931,
6.05268311
],
[
5.89347754,
2.37791633,
10.57713121
],
[
5.22642245,
6.47088641,
9.77741638
],
[
10.86544892,
6.04945702,
6.89633191
],
[
7.1580161,
4.66865777,
1.34581416
],
[
4.22014044,
1.15033612,
3.12403435
],
[
8.4871791,
7.94602389,
8.29255282
],
[
10.17874137,
5.8629061,
2.10169666
],
[
2.45760839,
2.03487746,
6.01959334
],
[
4.62020219,
10.12920155,
0.16523505
],
[
1.10308906,
2.66524395,
3.01589877
],
[
9.37071347,
10.24464899,
11.32556896
],
[
2.91659718,
7.52419932,
6.65463632
],
[
2.26880358,
1.21340173,
0.22106571
],
[
2.68666745,
4.34679802,
8.6369586
],
[
3.46775967,
4.21011299,
0.52249443
],
[
7.14349456,
8.0346016,
0.51952665
],
[
7.5313929,
11.04884229,
2.32769118
],
[
3.41992416,
8.6342411,
3.41343776
],
[
8.29100498,
4.08876206,
4.76598201
],
[
0.89012998,
5.33306593,
8.28637289
],
[
7.54435889,
7.62175559,
4.77234503
],
[
6.07315277,
0.41538293,
7.03609676
],
[
10.63829493,
10.25714968,
5.21561044
],
[
3.26104748,
8.9183663,
1.39411408
],
[
0.37015479,
4.68596797,
3.12265441
],
[
10.74926358,
1.98258932,
3.83344734
],
[
3.52337542,
6.28286866,
8.08981696
],
[
9.76208296,
7.82425228,
6.55164912
],
[
7.99750151,
9.89061921,
7.90866843
],
[
1.15568798,
6.48837765,
5.73269308
],
[
8.36013156,
8.66227075,
10.30531353
],
[
9.52005916,
1.15163041,
7.19840935
],
[
1.77166287,
8.87807672,
7.62057652
],
[
3.39758432,
6.18146215,
11.21804936
],
[
2.90370743,
0.09750076,
6.5781469
],
[
9.9645749,
4.36314804,
0.28294478
],
[
2.13369653,
3.76898933,
4.85350722
],
[
1.62374414,
4.13584088,
10.46087574
],
[
3.7410587,
2.30239196,
10.78837353
],
[
8.96277724,
0.53045389,
1.19747397
],
[
5.38808144,
3.70263339,
0.85837937
],
[
8.57975185,
9.27587289,
1.50123102
],
[
11.21987433,
10.04198859,
10.95828315
],
[
2.93764114,
5.16986941,
2.20222332
],
[
1.6758842,
8.10947713,
10.37077352
],
[
6.5365901,
4.26853303,
6.02115863
],
[
10.01500568,
7.31396046,
3.46846868
],
[
8.40973494,
10.58354011,
4.04354559
],
[
0.97962188,
0.98212231,
10.00216839
],
[
3.04022796,
10.77893749,
10.3277457
],
[
9.92012182,
6.45848577,
8.75101693
],
[
9.83852356,
4.7654016,
5.84122145
],
[
8.23839304,
6.40438285,
1.44647212
],
[
6.11775858,
9.73158222,
1.54655341
],
[
6.53481408,
5.00229334,
3.37024713
],
[
5.21008841,
7.63473189,
3.13960308
],
[
2.25516382,
9.20161516,
5.04862849
],
[
9.09887981,
0.5658891,
9.95690808
],
[
6.39765106,
5.97776124,
11.28551412
],
[
4.47780842,
8.7753655,
6.34845872
],
[
0.310232,
10.72427161,
8.06026088
],
[
4.49612049,
4.45543868,
9.78443594
],
[
2.22928916,
1.13502616,
4.03011826
],
[
1.68085369,
2.64807061,
7.90772694
],
[
0.21214551,
6.4094901,
0.58843185
],
[
3.64604036,
0.09148975,
1.45777426
],
[
6.19125983,
1.15168105,
2.63099381
],
[
4.55727695,
1.64374,
5.2038754
],
[
6.84798452,
6.82692322,
8.49343075
],
[
5.8970477,
0.36961392,
10.72531438
],
[
3.72311926,
6.45829044,
4.95753142
],
[
0.48814062,
1.09940186,
6.19291531
],
[
1.8303334,
7.41181674,
2.94321936
],
[
8.9549867,
4.35069573,
2.77880978
],
[
10.45462806,
2.96594847,
9.51200091
],
[
2.91974725,
2.50601436,
1.88561969
],
[
7.68902945,
2.96277722,
0.26109608
],
[
0.42766042,
1.96306589,
1.04864082
],
[
4.31691996,
10.55424892,
4.01992212
],
[
8.31965719,
2.16008996,
4.81449085
],
[
5.42552572,
8.33411188,
10.76708655
],
[
6.6258579,
2.34130749,
8.64309288
],
[
3.93556126,
3.3491659,
7.21179975
]
] |
[
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_240"
] | 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_3297242623953410285059250
|
3297242623953410285059250809064285575275752939871400236352492663499728166085712116634393886958218867414836675297126684001009548541737274905712033777647239
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.77953
|
[
[
0.11714281,
0.71086864,
0.95071156
],
[
0.85353272,
0.20810054,
0.99469266
],
[
0.53040209,
1.46131968,
0.05387567
],
[
0.3085121,
-0.52765943,
-0.18647379
],
[
0.5189554,
-1.22278694,
0.82137539
],
[
-1.18878246,
-0.57222544,
-0.14569307
],
[
0.76219218,
1.13662356,
0.35204552
],
[
1.4427536,
-0.37371729,
-0.61697403
],
[
0.29199371,
0.83728569,
0.18126235
],
[
-0.85259611,
-1.29372619,
-1.66238503
],
[
-0.07322117,
0.2851451,
0.67384278
],
[
-0.58284508,
1.20799175,
-0.86997307
],
[
0.51599284,
0.03303826,
0.30435167
],
[
0.41255613,
-0.76561956,
-0.11111773
],
[
-0.74410677,
0.36414314,
-0.08714848
],
[
0.74069431,
-0.43325323,
-0.4519059
],
[
-0.3749248,
-1.47420805,
0.49476728
],
[
0.5364269,
0.622383,
-0.25512131
],
[
-0.32884978,
0.59994461,
0.99707985
],
[
-0.02454827,
-0.11449375,
0.38849139
],
[
0.91840593,
0.16319164,
-0.13639132
],
[
0.27357508,
-0.95480314,
0.56612506
],
[
0.91336949,
0.08639692,
0.34113461
],
[
-1.49395116,
-0.93196054,
-1.10261296
],
[
-1.50970166,
0.29768658,
0.32620609
],
[
0.32410711,
0.458618,
0.33609238
],
[
-0.45735621,
-0.13505578,
-0.70224931
],
[
0.43898312,
-0.44614927,
0.40174286
],
[
-0.00599374,
1.86303027,
-1.94895349
],
[
0.87931541,
-0.66735874,
1.21875819
],
[
0.594348,
0.23320526,
0.02640514
],
[
0.20267825,
0.13076772,
0.18320462
],
[
-0.17029486,
-0.36052318,
-0.80872694
],
[
0.68761828,
0.21444029,
-0.14789279
],
[
-2.1271315,
-0.47206524,
-0.88364133
],
[
-0.54061144,
-1.13804412,
-0.05991922
],
[
0.17149331,
0.10244004,
-0.24770879
],
[
-0.81880463,
-0.13764193,
-0.10642824
],
[
-0.3302067,
0.37925241,
0.25174408
],
[
0.26485243,
-0.31502908,
0.54607624
],
[
0.55640872,
-0.10037539,
-0.72206903
],
[
0.1375923,
-1.28240597,
0.20921408
],
[
0.15548473,
0.43497731,
-0.33261718
],
[
-0.51907488,
-0.33660712,
-0.47587635
],
[
0.44958131,
0.51510603,
1.347178
],
[
0.71083947,
-0.54830144,
-1.48500978
],
[
0.37402787,
0.4119776,
-0.31060923
],
[
-0.18648584,
-0.24968597,
0.61531319
],
[
0.0837007,
0.48492261,
-0.06883334
],
[
0.19596949,
-1.62316544,
0.29588801
],
[
-0.25931671,
-0.1440654,
0.73956759
],
[
0.28883959,
-0.29802207,
0.25249663
],
[
0.20465899,
0.61522167,
-0.26171466
],
[
-0.79648647,
0.49099168,
-0.55803896
],
[
-0.60529469,
-1.3615942,
-0.70907038
],
[
0.31761621,
-0.40399048,
-0.03339102
],
[
0.40719127,
0.30815872,
0.63437072
],
[
0.4489379,
-0.53024169,
0.42900805
],
[
0.41151975,
-0.00649961,
-0.30212249
],
[
-0.19052456,
0.29765311,
0.58748511
],
[
0.13843618,
-0.4778602,
-0.10105664
],
[
0.40123107,
-0.06957561,
-0.13130154
],
[
0.36913122,
0.13090298,
-0.17247553
],
[
-0.63239529,
0.18081077,
-0.41774942
],
[
-0.32069742,
0.0358091,
-0.19920097
],
[
1.2450638,
-0.67761715,
0.57041779
],
[
0.65993854,
0.21896771,
-0.0042483
],
[
0.10340788,
-0.1141941,
0.52004942
],
[
-1.04368263,
-0.48615487,
-0.3542256
],
[
-0.50999166,
-0.09186453,
0.42897794
],
[
-0.16877072,
-0.13585834,
-0.11492247
],
[
0.47590246,
0.39938847,
0.59576696
],
[
-0.41008156,
0.2984102,
0.18288412
],
[
-0.34014403,
0.48678314,
-1.56442725
],
[
-0.85811641,
1.05593679,
-0.20042227
],
[
-0.2861316,
0.3323717,
0.08786668
],
[
0.24371624,
-0.23931763,
-0.28412441
],
[
0.39053214,
0.52055504,
0.0168954
],
[
-0.15169153,
-0.16439234,
0.40298778
],
[
-1.47961044,
0.85074098,
0.65083527
],
[
-0.54834959,
-0.58168339,
-0.16638385
],
[
0.92693885,
0.28988385,
0.44700664
],
[
0.39281418,
0.16652823,
-0.07911083
],
[
0.52294844,
1.2545457,
0.07973439
],
[
-0.24858085,
0.71775786,
0.35103457
],
[
0.35737071,
-0.22407059,
-0.03584898
],
[
-0.84503133,
-0.01540482,
0.40461575
],
[
-0.64209781,
0.14041259,
0.21632328
],
[
-0.03913994,
0.36205198,
-0.46153918
],
[
-0.16035228,
-0.19599457,
-0.1976925
],
[
-0.83431726,
0.08794293,
-0.79202332
],
[
0.18673439,
-0.13649556,
-0.32339417
],
[
1.04988152,
0.5766559,
-0.60771369
],
[
0.21931492,
-0.50514407,
-0.18341918
],
[
-0.07563044,
-0.08978066,
0.98836519
],
[
-1.2544237,
0.42346206,
0.71160873
]
] |
[
[
0.03484347416212154,
-0.0009557050016342369,
0.0012614594631837985
],
[
-0.0009557050016342369,
0.024937882834696275,
0.010131351643300673
],
[
0.0012614594631837985,
0.010131351643300673,
0.034382410275400274
]
] | true
| null | null | null | null | null | 2.696171
| 0.967725
| null |
CO_1035227736753845225008235
|
10352277367538452250082351106315831736202471019756337039054068690961277741938157995836873788877729800379343136785250101613664970842350763645671148336122424
|
2550621018142169687307319554770852914620588424456326654115229027253590378011226820802492215109426901598352423340434224674443078574255456214360901940293607
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00123039,
1.4400247,
8.5021238
],
[
1.06677864,
10.31232063,
6.39172684
],
[
1.88886073,
5.57633292,
4.13136185
],
[
2.1705485,
7.0188167,
1.0457101
],
[
10.84105198,
5.38861449,
10.2314188
],
[
9.27772969,
8.73184461,
4.81090323
],
[
7.45507331,
0.1369847,
7.99320693
],
[
5.73326295,
2.52235055,
6.23628415
],
[
9.75382712,
2.49919793,
0.12814198
],
[
9.68887616,
0.79425059,
5.42913985
],
[
1.37222289,
9.94795354,
9.75279318
],
[
6.08131764,
6.33367807,
4.65908577
],
[
4.58330728,
10.25716112,
5.86032704
],
[
6.24041003,
2.8277872,
9.99367145
],
[
5.34706076,
6.43598879,
9.4954601
],
[
10.88470519,
6.09169121,
7.16407469
],
[
7.36837471,
5.025627,
1.18103615
],
[
3.86359799,
0.92807967,
2.96467741
],
[
8.29602069,
7.90806015,
8.1880725
],
[
10.14732373,
6.0754367,
2.16905685
],
[
2.35449894,
2.10201899,
5.91368742
],
[
4.12667787,
9.54397517,
0.19429161
],
[
0.48765391,
2.81317616,
3.25497847
],
[
9.29235547,
10.67331797,
11.04171544
],
[
2.97303239,
7.60724447,
6.99173137
],
[
3.00068941,
1.20437808,
10.98494328
],
[
2.89888422,
4.20783791,
8.62084413
],
[
3.72191323,
4.17326136,
0.72795629
],
[
7.21939247,
8.15740861,
0.46778142
],
[
7.4128952,
11.06771755,
2.21736741
],
[
3.47774554,
8.36938576,
3.73212263
],
[
8.55761119,
3.87227541,
4.8918454
],
[
1.01420182,
5.52468059,
8.89088183
],
[
7.7011771,
7.4144972,
5.00260309
],
[
6.00331414,
0.28441309,
6.59254155
],
[
10.7435579,
10.28608739,
5.28819796
],
[
3.74302177,
8.19137699,
1.76077653
],
[
0.20620134,
4.89189808,
3.1505506
],
[
10.17689975,
2.39337505,
4.30423585
],
[
3.68804071,
6.10429782,
8.09170843
],
[
9.81232386,
7.77782673,
6.73079549
],
[
7.96181139,
9.68355263,
7.32575022
],
[
1.25346472,
6.31620394,
6.10443514
],
[
8.43523493,
8.63550208,
10.16057036
],
[
9.26378358,
0.83320216,
7.29646865
],
[
1.62562269,
8.7064492,
8.09850616
],
[
3.37865377,
5.93629984,
11.08961315
],
[
2.86896242,
0.07921962,
6.30573169
],
[
9.61054591,
4.69811472,
0.56095758
],
[
1.73087433,
3.79728692,
4.90871295
],
[
2.79960223,
3.31769728,
10.35463288
],
[
4.79809687,
1.60445093,
10.31829629
],
[
8.75425537,
0.81865841,
1.13171442
],
[
5.68313139,
3.87224912,
0.99114573
],
[
8.58431482,
9.64490391,
1.32243359
],
[
11.09145998,
9.99728037,
10.89948754
],
[
2.5934164,
5.09451838,
2.10067462
],
[
2.1912622,
8.60559875,
11.08260843
],
[
6.56512539,
4.44839487,
5.47939615
],
[
10.13169473,
7.64904225,
3.44746256
],
[
8.4544955,
10.73334748,
4.1320619
],
[
1.26639049,
0.88926044,
9.96313253
],
[
3.27477709,
10.65845349,
10.03366363
],
[
9.76619208,
6.37369223,
8.91737327
],
[
9.83168889,
4.72124456,
6.21691764
],
[
8.28708246,
6.88486357,
1.46795261
],
[
6.00362989,
9.64412149,
1.28677666
],
[
6.21258137,
5.92744693,
2.77605625
],
[
5.29637949,
8.51015226,
4.74699527
],
[
2.41368871,
8.93027343,
5.43350014
],
[
9.95336295,
1.07622205,
10.04938746
],
[
6.73046331,
6.09904669,
10.91496359
],
[
4.46588441,
8.84882733,
7.24694016
],
[
0.24812295,
10.73362664,
8.23564064
],
[
5.15460295,
4.3350682,
9.44350267
],
[
1.91550546,
1.43576207,
3.85785753
],
[
1.50859432,
2.84119686,
7.79015623
],
[
0.20369763,
6.38940655,
0.60181273
],
[
3.45866273,
11.1955244,
1.18642459
],
[
5.87778735,
0.81559989,
2.49940583
],
[
4.41559774,
1.96741837,
4.79938765
],
[
6.59900324,
6.86813968,
8.0346408
],
[
7.48784755,
11.18173396,
9.90578246
],
[
3.76013766,
6.28235294,
4.71233195
],
[
0.44247392,
1.02887574,
6.23465451
],
[
1.69076217,
7.40800049,
3.0916094
],
[
8.79974126,
4.64377932,
3.03009096
],
[
10.86071577,
3.39832573,
9.85506821
],
[
3.20631113,
2.31498033,
1.51599014
],
[
7.84304529,
3.20618549,
11.16456731
],
[
11.30974996,
2.33404344,
1.48548566
],
[
3.80267503,
10.44468117,
3.90751496
],
[
7.75029671,
2.08526564,
5.41988847
],
[
5.33970414,
8.25654683,
10.48877896
],
[
6.72605815,
2.2788521,
8.06921848
],
[
4.00786816,
3.12887558,
7.07117917
]
] |
[
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_5060"
] | 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_3312580192434951726486983
|
3312580192434951726486983094655494497992789659505807859244949227861369002861575501556824929257231068378866129196398770413557159235725589816273829162457320
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.400567
|
[
[
0.13479352,
-0.41325914,
0.19330572
],
[
-0.35498137,
-0.40611986,
0.52146556
],
[
0.14063151,
0.04489406,
-0.81690446
],
[
-0.4226964,
-0.01695098,
0.36865332
],
[
1.19190477,
1.54412202,
-2.77635929
],
[
-0.3197999,
0.10662469,
-1.36139415
],
[
0.20531327,
-0.2772776,
-1.09510683
],
[
-0.41699848,
0.16560202,
-0.02789473
],
[
-0.06775404,
-0.45968968,
0.9370329
],
[
-1.18968847,
-0.66923996,
-0.16640085
],
[
0.73619513,
0.20156982,
0.05839434
],
[
-0.26481433,
0.17937464,
-1.06554395
],
[
0.65561421,
0.14384428,
0.17730893
],
[
0.14298535,
0.40994591,
0.30616653
],
[
0.09030507,
-0.44531729,
-0.41573804
],
[
1.38630473,
0.59751309,
1.61036236
],
[
-0.28238092,
0.91488373,
-0.99182596
],
[
-0.82404723,
2.10117066,
-0.85633696
],
[
0.19935318,
0.07058143,
0.20414359
],
[
0.30202551,
0.39630161,
-0.22917369
],
[
-0.01907267,
0.63522881,
-0.25173191
],
[
-0.47194656,
0.19040356,
0.04182023
],
[
0.91920205,
-0.13090022,
-0.40917825
],
[
-1.74058059,
0.94043066,
-0.5050319
],
[
0.31866676,
-0.18608231,
0.13207035
],
[
0.27743419,
0.10253922,
0.23400694
],
[
0.43148522,
0.99885223,
-0.37513461
],
[
-0.21538888,
-0.32228689,
-0.03860302
],
[
0.02703853,
0.47471269,
-0.93779646
],
[
-0.08155804,
-0.52197098,
-0.14605528
],
[
-0.31648476,
0.85170403,
-0.16819526
],
[
-1.95325656,
-0.81051231,
-1.08799112
],
[
-0.04962586,
-0.41982425,
0.48774984
],
[
0.29090402,
0.5537128,
0.05593535
],
[
0.23602991,
-0.19015721,
0.34896562
],
[
1.17107794,
0.78251036,
0.52977468
],
[
-0.10939019,
-0.62340657,
-0.7802923
],
[
0.71184588,
0.27268413,
0.44354079
],
[
-0.65810553,
0.21360159,
0.7319047
],
[
-0.06392282,
0.19528762,
-0.53750015
],
[
0.51180064,
0.58936332,
-0.12846457
],
[
-0.42827215,
0.50656359,
-0.24477044
],
[
0.24259605,
0.12244301,
-0.01759184
],
[
-0.17227769,
0.04302416,
1.35277129
],
[
0.66407878,
-0.20387087,
-0.59655275
],
[
0.62624006,
0.16851892,
-0.07831079
],
[
-0.06967862,
0.51425494,
-0.2320222
],
[
-1.53525864,
-0.05296293,
0.00374179
],
[
-1.17037539,
-0.283634,
1.88290408
],
[
0.22731713,
0.09810479,
0.00346967
],
[
0.33917446,
0.40788286,
0.56907224
],
[
-0.26475796,
-0.18094784,
-0.1258653
],
[
0.24952448,
0.99068072,
-0.13149084
],
[
-0.04312245,
0.00807627,
0.00041715
],
[
1.04598352,
-0.08393406,
0.61248711
],
[
1.0606006,
-0.63166047,
0.39243675
],
[
0.24018025,
-0.07831088,
0.69733241
],
[
-0.65210933,
-0.30595677,
-0.40164906
],
[
0.57112544,
0.13964527,
-0.4602698
],
[
0.20171606,
0.36743461,
0.7607174
],
[
0.56963534,
-0.96262812,
0.98562365
],
[
0.24746777,
0.54847124,
0.44327047
],
[
0.72647097,
0.1521676,
0.06907248
],
[
-0.39890559,
-0.04622436,
-0.01560142
],
[
-0.42179062,
-1.19997802,
-0.29511043
],
[
-0.21473358,
-0.56633965,
0.49819214
],
[
-0.70289816,
0.19216056,
0.42372559
],
[
0.02724328,
0.22122748,
0.78768906
],
[
0.56241188,
-1.48260259,
0.99831153
],
[
-0.8186843,
0.79313633,
0.4279446
],
[
-0.45647756,
-0.16910424,
0.44131792
],
[
-0.25636647,
-0.22651079,
0.75826898
],
[
0.17356713,
-0.56953311,
0.26437398
],
[
-0.07332407,
0.05840994,
-1.9590482
],
[
0.62580637,
0.00648125,
0.93056734
],
[
0.37444124,
-0.69816219,
0.10266537
],
[
-0.38178872,
-0.88875296,
-0.04280855
],
[
-0.33878301,
-0.86207924,
-0.06969601
],
[
-0.13282179,
-0.82831383,
-0.60596676
],
[
0.04274968,
0.36970709,
0.10198403
],
[
1.03329101,
-0.21811731,
-0.59854403
],
[
-1.07589051,
-0.1267355,
0.15593338
],
[
-0.65963388,
0.05552247,
0.75517809
],
[
-0.26128653,
-0.70662626,
0.03993623
],
[
-0.57655139,
-0.46875728,
0.40126951
],
[
0.38566784,
-0.21003913,
0.34957355
],
[
0.05912321,
0.16663516,
-0.07914946
],
[
0.47309324,
0.46847687,
-1.20866956
],
[
0.32046313,
0.48451438,
0.19028728
],
[
0.394338,
-0.42397366,
-0.37636733
],
[
-0.66912362,
-0.09348574,
0.15818968
],
[
-0.3911049,
-1.80041649,
0.31963721
],
[
0.67260486,
0.20453128,
0.66681596
],
[
-0.28073099,
-0.38805132,
-0.56930666
],
[
0.11659026,
0.05612493,
-0.38138779
],
[
-0.0043592,
-0.24735307,
-0.20847724
]
] |
[
[
0.021071866111204714,
-0.004221088363293636,
-0.0011229811848718746
],
[
-0.004221088363293636,
0.024626515758480357,
0.0028102353582914047
],
[
-0.0011229811848718746,
0.0028102353582914047,
0.020950261965025925
]
] | true
| null | null | null | null | null | 3.393099
| 0.94025
| null |
CO_4675173180478552769309809
|
4675173180478552769309809285843951367676357276291681995814347811102760048596327784617785920190811832461185820990287174585457438316903569010469480667916973
|
6203986118256625835040787572070653423229231917768560874941423669631092207196646352928407489128479709267608592463179928926381491364309993458970933600873002
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31393906,
1.53906129,
8.61111295
],
[
0.99870266,
10.34977012,
6.44756
],
[
1.76146152,
5.71479646,
4.14821671
],
[
2.31025535,
7.02265074,
0.97838843
],
[
10.92161109,
5.20519325,
10.39256206
],
[
9.04116697,
8.6639022,
4.93589367
],
[
7.59750457,
0.429811,
7.93632126
],
[
5.80336852,
2.65758132,
6.22778631
],
[
9.72589774,
2.35339828,
0.11412653
],
[
9.88362911,
0.90977893,
5.45560273
],
[
1.3967056,
9.88446024,
9.7153923
],
[
5.89672311,
6.66219608,
4.45301143
],
[
4.44238692,
10.69576408,
5.97913563
],
[
6.2561725,
2.59718563,
10.05264675
],
[
5.26738977,
6.29962201,
9.59576504
],
[
10.89236635,
6.02122106,
7.16919565
],
[
7.28112266,
4.8227314,
1.3169025
],
[
4.02393119,
0.91029386,
2.98219743
],
[
8.3342952,
7.9002431,
8.15190132
],
[
10.09009568,
6.10090315,
2.16484543
],
[
2.40808409,
2.16352066,
5.91187639
],
[
4.25144966,
9.54346364,
0.20934235
],
[
0.64592604,
2.85061466,
3.11906192
],
[
9.45225327,
10.35806664,
10.9793185
],
[
2.82542805,
7.59562511,
6.890476
],
[
2.88489981,
1.17043203,
11.10758533
],
[
2.83706939,
4.13993741,
8.63494568
],
[
3.64628338,
4.08102069,
0.7172885
],
[
7.24877895,
8.03526223,
0.26827573
],
[
7.47512944,
10.91628212,
2.1681106
],
[
3.4097807,
8.52359262,
3.75852264
],
[
8.68290016,
3.92750391,
4.89185288
],
[
0.97952807,
5.34283778,
8.637953
],
[
7.51025944,
7.38202263,
5.23735955
],
[
5.97998908,
0.4794299,
6.59107414
],
[
10.43590519,
10.1978601,
5.4503942
],
[
3.66168862,
8.43195117,
1.79662278
],
[
0.05287014,
4.89435569,
3.21128809
],
[
10.35641162,
2.34950386,
4.13028747
],
[
3.59501161,
6.23766103,
8.2273883
],
[
9.73090449,
7.58440489,
6.64911804
],
[
8.08446681,
9.77245188,
7.44908167
],
[
1.18451896,
6.43561537,
5.98452158
],
[
8.39625617,
8.77764625,
9.94704276
],
[
9.40649752,
1.26920974,
7.43523016
],
[
1.47277152,
8.72626674,
7.90365238
],
[
3.56736569,
5.89177844,
11.11099043
],
[
2.85887957,
0.17125228,
6.74674014
],
[
9.78368343,
4.58628174,
0.445832
],
[
1.82940869,
3.83524137,
4.8327585
],
[
2.53392686,
3.2116929,
10.40314182
],
[
4.74177518,
1.61109923,
10.63352949
],
[
8.90107956,
0.51692391,
1.08283579
],
[
5.54655648,
3.83215316,
0.99335919
],
[
8.51015249,
9.37105075,
1.11194639
],
[
11.19177013,
9.68539584,
10.92352091
],
[
2.61219933,
5.14274613,
2.09475153
],
[
2.46812188,
8.49145986,
10.92773347
],
[
6.64751865,
4.35367857,
5.4474893
],
[
9.81947133,
7.54138171,
3.50445564
],
[
8.25320076,
10.43927799,
3.90768649
],
[
1.27072563,
0.71706576,
9.95808295
],
[
3.26882862,
10.66106665,
10.10321937
],
[
9.9038689,
6.32563035,
9.01680107
],
[
9.89478192,
4.7668536,
6.16879787
],
[
8.44641844,
6.72842275,
1.22333049
],
[
6.17797752,
9.71472974,
0.99460974
],
[
6.16335775,
5.8939757,
2.67097806
],
[
5.37533433,
8.50905681,
3.80668501
],
[
2.14612142,
9.00455518,
5.34793189
],
[
10.00560498,
0.84046111,
10.07285935
],
[
6.78347292,
5.95768097,
10.91631668
],
[
4.32841492,
8.93972194,
6.80445763
],
[
0.16383811,
10.77024081,
8.29713359
],
[
4.91152664,
4.20399447,
9.3882566
],
[
1.87727094,
1.50282406,
3.91876452
],
[
1.53325818,
2.83296345,
7.76863268
],
[
0.31863808,
6.52836383,
0.57574377
],
[
3.50156411,
11.20065782,
1.33023863
],
[
5.93630936,
0.76575507,
2.62775854
],
[
4.26494632,
1.80566716,
5.02152979
],
[
6.76943991,
6.81687312,
8.28109797
],
[
7.33961872,
0.63842112,
9.78271759
],
[
3.70491075,
6.75132475,
4.89833281
],
[
0.47575799,
1.09586942,
6.16500892
],
[
1.67667512,
7.42230009,
2.99027483
],
[
8.65436261,
4.60995472,
2.99152947
],
[
10.74468202,
3.18774143,
9.89736755
],
[
3.00606608,
2.29930522,
1.58667158
],
[
7.75560767,
3.09499456,
0.06348083
],
[
0.03947238,
2.38268562,
1.30583172
],
[
3.85629394,
10.6368784,
4.06982551
],
[
7.9849682,
2.05555582,
5.23037273
],
[
5.39174032,
8.13675473,
10.56362571
],
[
6.67631814,
2.45787962,
8.05447228
],
[
3.95686127,
3.31104253,
7.02469447
]
] |
[
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_3814"
] | 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_3318664302554862640840590
|
331866430255486264084059021498400872830645505133726161443570341218724941311883737843613455183072759520441812244087313349864661169028647576245168843023350
| 2025-04-16T21:09:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.925965
|
[
[
0.59078209,
0.12618165,
-0.39590489
],
[
0.16251251,
-0.81289765,
-0.50467626
],
[
-0.14466063,
-1.71465846,
0.90932591
],
[
0.21488282,
0.4937962,
1.09343253
],
[
0.24195324,
0.24299729,
-0.39359543
],
[
0.13547746,
-0.57605811,
-1.15172024
],
[
-0.67128251,
0.17245244,
-1.89196849
],
[
0.18229285,
-0.68172053,
0.17293309
],
[
-0.18169315,
-0.00264942,
0.0368993
],
[
0.62677653,
0.28007587,
0.42709422
],
[
-0.67466639,
-0.03407564,
-1.02640552
],
[
-0.67471811,
1.00590348,
1.42673337
],
[
0.29222084,
0.27119469,
-0.73059501
],
[
1.31916986,
-0.07469579,
0.15172767
],
[
0.18065913,
0.21644383,
0.82969562
],
[
0.23130736,
-0.00395015,
-0.77103424
],
[
0.33429547,
0.04383655,
-1.25993159
],
[
-0.1182161,
0.46408077,
-0.2869823
],
[
0.93961925,
-1.24755755,
-0.78812637
],
[
0.54834758,
-0.17166762,
-0.42142756
],
[
-1.30245907,
-0.20614965,
-0.66460971
],
[
0.54216008,
-0.78851758,
-0.73932194
],
[
0.17189083,
1.13248937,
-1.14456301
],
[
0.5241013,
-1.22056538,
1.99478157
],
[
0.26221281,
0.59135842,
0.64402327
],
[
-0.8607522,
-0.4732808,
-0.1157706
],
[
-0.67792018,
0.80365209,
0.35031461
],
[
-0.54400802,
1.84044356,
-0.2263486
],
[
0.20369219,
0.47674126,
0.20838585
],
[
1.30399207,
-0.3801383,
-0.19569848
],
[
0.98257264,
-0.04836241,
1.27224793
],
[
0.03998385,
0.34688988,
0.18395192
],
[
-0.23250658,
-0.262199,
0.66002817
],
[
0.28603455,
0.71465727,
-0.12470581
],
[
-0.23571834,
-0.39430129,
0.55537664
],
[
0.09505736,
0.05012434,
0.39945175
],
[
0.76159412,
0.28374236,
-0.82158276
],
[
0.10907796,
0.18928515,
0.10311944
],
[
-1.46928291,
-0.61464576,
0.39414519
],
[
0.12844946,
-0.20480657,
-0.10397008
],
[
0.27456406,
1.07462765,
-0.59099821
],
[
0.33630667,
0.6424121,
-0.19718626
],
[
-1.36548018,
-0.53359111,
0.40344378
],
[
-0.15638557,
0.11169313,
0.61236773
],
[
-0.78251284,
-0.7792639,
0.83868469
],
[
-0.3739047,
0.08298187,
0.13810828
],
[
0.46041137,
-0.79573245,
0.0634498
],
[
0.08363021,
0.61782315,
-0.35338105
],
[
0.38867391,
-0.40594428,
-1.0310635
],
[
0.55568939,
0.10958856,
0.12591608
],
[
-0.35391099,
0.36676828,
-0.15858821
],
[
0.0730823,
-0.57205497,
-0.06457941
],
[
0.42798313,
0.32936133,
-0.2807455
],
[
1.08991662,
0.00399378,
-0.05705732
],
[
0.40899435,
0.02911004,
-0.62150768
],
[
0.03298667,
0.10393046,
-0.71172224
],
[
-0.3422828,
-0.22553929,
-0.82795263
],
[
0.51680724,
-0.20680558,
-0.1284978
],
[
-0.45718918,
-1.2471247,
-0.03806662
],
[
-0.23528802,
1.21208922,
1.27168458
],
[
0.12814812,
0.32323212,
0.29694913
],
[
0.24625711,
0.54004802,
0.17373474
],
[
-0.53729617,
-0.75948393,
0.49409824
],
[
0.28407973,
-0.87635266,
0.84088232
],
[
0.03661958,
0.39205373,
0.27555534
],
[
0.52817358,
-0.45067367,
0.41717796
],
[
-1.38755234,
-0.27475722,
-0.27150884
],
[
-0.29776744,
-0.34896064,
-0.21640686
],
[
-0.71944881,
0.19246151,
-0.2435148
],
[
-0.26376788,
0.35605105,
0.54945407
],
[
-0.22848488,
1.10746997,
0.07092764
],
[
-0.04188802,
-0.12745625,
-0.35192979
],
[
0.14995232,
-0.44918128,
-0.00950472
],
[
-0.35973279,
0.04047053,
0.44263634
],
[
-0.17545226,
-0.14427929,
-0.47640733
],
[
0.40989089,
-0.90955043,
-0.20403119
],
[
1.02289295,
-0.54184691,
0.08140815
],
[
-0.62670497,
-0.20897212,
-0.35445356
],
[
-0.34877632,
-0.32415468,
-0.17986845
],
[
-0.11860044,
0.76827696,
0.21709999
],
[
0.38003258,
0.52369757,
0.2942215
],
[
-0.40295906,
-0.26879021,
-0.43244062
],
[
-0.28802697,
0.22991726,
0.10364091
],
[
0.40728984,
0.28829359,
-0.19523738
],
[
0.17234287,
-0.39185829,
-0.47336268
],
[
-0.68414618,
0.28149885,
-0.79149342
],
[
-0.64198809,
-1.00360523,
0.424503
],
[
0.0040472,
-0.30752396,
-0.08340465
],
[
-0.85065062,
0.62100435,
0.35844988
],
[
-0.55726087,
0.24160234,
-0.13879984
],
[
0.73088474,
0.05145038,
1.30817798
],
[
-0.15475213,
-0.101339,
0.8789661
],
[
0.44313191,
0.49801004,
-0.37460741
],
[
-0.78618927,
0.39304456,
0.06635478
],
[
0.26182584,
0.53199168,
0.07852109
],
[
0.07390719,
0.37724359,
0.89781595
]
] |
[
[
0.018269438169297745,
-0.006856200644417742,
0.005003913405000799
],
[
-0.006856200644417742,
0.012170189557668024,
0.007632023124825266
],
[
0.005003913405000799,
0.007632023124825266,
0.018908434367787275
]
] | true
| null | null | null | null | null | 2.396584
| 0.935637
| null |
CO_1062439829751372765558883
|
10624398297513727655588830728803360070110720070516335101233705549592601973904456273022111268741167472298234490662729784099523371303918906642651682561133344
|
10827677158832439445937306928444131673907225720859904024800493036547726205090960898568667269400388073446572854387138478888659461862308232476273248830135623
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1204559,
1.61615119,
8.84685542
],
[
1.09552863,
10.48339459,
6.44013665
],
[
1.86975107,
5.7303934,
4.09909518
],
[
2.17913301,
6.99079396,
0.91454018
],
[
10.68009044,
5.37323689,
10.34287167
],
[
9.11570918,
8.58481004,
5.05745194
],
[
7.6360596,
0.28588026,
7.81729515
],
[
5.85233574,
2.49493564,
6.09256505
],
[
9.62890273,
2.44677587,
0.21368655
],
[
9.69804687,
0.6164913,
5.22056972
],
[
1.48675117,
10.03874324,
9.81690338
],
[
6.00483275,
6.36500179,
4.52654498
],
[
4.54856283,
10.19180967,
5.96726078
],
[
6.18058456,
3.00098738,
9.94040319
],
[
5.13837892,
6.52314306,
9.46481378
],
[
10.87945519,
5.92456107,
7.21396494
],
[
7.26649803,
5.08049761,
1.28451993
],
[
3.98996996,
0.88641831,
3.01268537
],
[
8.2351444,
7.96835568,
8.21688105
],
[
10.05014892,
6.12919802,
2.27817425
],
[
2.48294762,
2.1306644,
5.8472064
],
[
4.208984,
9.515521,
0.35128123
],
[
0.50702211,
2.82289816,
3.35073617
],
[
9.22050866,
10.57661368,
10.81505088
],
[
2.76117613,
7.57637417,
6.86467351
],
[
3.35512456,
1.15544575,
10.99176605
],
[
2.97057852,
4.11450744,
8.52036506
],
[
3.67250528,
4.06695992,
0.82734115
],
[
7.23082014,
8.16108335,
0.27124554
],
[
7.43683205,
10.92370592,
2.27753209
],
[
3.44988028,
8.43173115,
3.68492655
],
[
8.60617508,
3.85446263,
4.87111572
],
[
0.81061919,
5.43785692,
8.74122344
],
[
7.65763752,
7.19644809,
5.07809518
],
[
5.96745531,
0.28642601,
6.42065367
],
[
10.62886761,
10.0900286,
5.42767981
],
[
3.76247416,
8.08339039,
1.76621336
],
[
0.14983467,
4.88143037,
3.13078313
],
[
10.16045241,
2.38672528,
4.24092167
],
[
3.48332138,
6.14409435,
8.16168427
],
[
9.71397055,
7.51539297,
6.75479228
],
[
7.93688422,
9.62405527,
7.15313204
],
[
1.22731034,
6.48078595,
6.01395485
],
[
8.4442239,
8.68639012,
10.01968512
],
[
9.42545016,
1.06522683,
7.11626761
],
[
1.66488378,
8.85974822,
7.99047833
],
[
3.29831615,
5.94749128,
11.03221787
],
[
2.94323295,
0.06217635,
6.52036993
],
[
9.44792516,
4.81274474,
0.66999012
],
[
1.60494207,
3.77768929,
4.950796
],
[
2.96478482,
3.17139969,
10.35302816
],
[
5.18783604,
1.51056396,
10.47909276
],
[
8.59165467,
0.76862406,
1.07771766
],
[
5.55505478,
3.99768312,
0.73639205
],
[
8.55136067,
9.55846725,
1.13729071
],
[
11.09424649,
9.85477217,
10.7805967
],
[
2.91338706,
5.08227589,
2.40217222
],
[
2.22095242,
8.68581276,
11.178774
],
[
6.66334433,
4.52685065,
5.40929886
],
[
10.02926879,
7.52541532,
3.62017624
],
[
8.44517355,
10.50444942,
4.07881403
],
[
1.44795799,
0.82322456,
10.14512331
],
[
3.56611887,
10.6727669,
10.04306399
],
[
9.65392676,
6.38232274,
8.91851223
],
[
9.84947878,
4.533957,
6.22216334
],
[
8.27810051,
6.93855227,
1.42465333
],
[
6.14612562,
9.64653786,
1.28848516
],
[
6.12906751,
5.9737448,
2.6825376
],
[
5.29218585,
8.40048028,
4.67137652
],
[
2.37789333,
9.00865977,
5.36424961
],
[
10.06270218,
0.97240552,
10.16629053
],
[
6.61662534,
6.17100475,
11.02791264
],
[
4.33338508,
8.83690479,
7.29790955
],
[
0.41311112,
11.03710997,
8.19866415
],
[
5.01811721,
4.4718484,
9.31444401
],
[
2.06245835,
1.63886206,
3.72865046
],
[
1.42237043,
2.88469429,
7.8029968
],
[
0.26655182,
6.38327103,
0.61198451
],
[
3.53111758,
11.14449928,
1.26756797
],
[
5.93639297,
0.71863717,
2.71450212
],
[
4.36841809,
1.84892293,
4.84205009
],
[
6.63133472,
6.91175845,
8.27533293
],
[
7.6914278,
11.1484159,
9.62827292
],
[
3.65061637,
6.46982121,
4.90276142
],
[
0.51387876,
1.05650342,
5.8896017
],
[
1.73939688,
7.40575758,
3.07239584
],
[
8.65874918,
4.86874875,
3.12600943
],
[
10.71357232,
3.41007742,
9.96515996
],
[
3.653116,
2.19682615,
1.43419973
],
[
7.81061864,
3.20244798,
11.05608674
],
[
11.13128517,
2.49577018,
1.45575556
],
[
3.88905651,
10.40301414,
3.81450387
],
[
7.70676189,
2.03979018,
5.29412581
],
[
5.4090342,
8.28540501,
10.48595892
],
[
6.61028816,
2.19151768,
8.04777787
],
[
3.93996642,
3.18607338,
6.94073446
]
] |
[
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_5529"
] | 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_3319957318295196495303517
|
3319957318295196495303517600059274274872204806352251032312747550219448898069828850185165847347253305887179136906282934985305067395526944995024176669671193
| 2025-04-16T18:29:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.589832
|
[
[
0.52081087,
-0.75600666,
0.90801084
],
[
-0.61623316,
1.08779145,
0.12559102
],
[
0.86221249,
1.59002872,
-0.07875779
],
[
0.15318809,
0.45950489,
0.81549284
],
[
-0.35776761,
-0.84913474,
-1.0557545
],
[
0.2136083,
-0.72840089,
-0.89172652
],
[
0.25754837,
-1.10448434,
-0.52783987
],
[
1.03966704,
-0.09834403,
-1.12317051
],
[
-2.52777745,
1.16483583,
-1.16933722
],
[
-0.80967079,
-0.56640609,
0.52239022
],
[
-0.49823862,
0.09299144,
-0.4720614
],
[
-0.03814424,
-0.22590017,
0.35421369
],
[
2.26157354,
-0.16398805,
1.63707083
],
[
0.36156868,
-0.68879981,
1.79024593
],
[
1.21431206,
1.10883502,
0.26873984
],
[
-0.83844021,
0.36361397,
-0.8791014
],
[
0.79365602,
0.23643878,
-0.03455642
],
[
0.04656236,
0.19481122,
0.08867913
],
[
1.30346019,
-1.49183582,
0.42237136
],
[
-1.20096654,
0.14209669,
0.33338841
],
[
-0.04996764,
-0.47245141,
-0.10029871
],
[
-0.36294327,
-0.04529679,
-0.5720141
],
[
0.54009971,
0.50961202,
0.24216165
],
[
-0.79737118,
0.4588746,
-1.22818039
],
[
0.22736339,
-1.44395757,
-0.81409943
],
[
-0.00636724,
0.79419797,
-0.53795371
],
[
-1.02560253,
0.66589383,
0.83829457
],
[
-0.7865671,
-0.04247688,
0.1734193
],
[
-0.19669568,
-0.89543302,
0.23652097
],
[
-0.89549812,
0.47189785,
-1.16343327
],
[
-0.8941288,
-2.57259946,
0.34188254
],
[
0.10150966,
1.21843302,
0.09266254
],
[
-0.12405349,
-0.67037135,
0.27530847
],
[
-0.04296752,
-0.12717088,
0.0024457
],
[
-0.12775464,
-0.05962816,
-0.17204276
],
[
0.00767019,
-0.52675256,
0.37737051
],
[
-0.0736956,
-0.25186493,
-0.68420552
],
[
1.07246448,
-0.87993613,
0.40648232
],
[
-0.11035497,
0.98274284,
-0.94415928
],
[
0.31525807,
0.24230486,
-0.50860873
],
[
-0.45407716,
0.40999523,
0.99203286
],
[
0.01795526,
1.89295343,
-0.38782926
],
[
-0.25345702,
0.15000547,
0.57921286
],
[
0.27218402,
-0.18314655,
-0.34054764
],
[
-0.78569802,
0.20144764,
1.16769399
],
[
-0.01847941,
0.5917143,
0.16121548
],
[
0.49016111,
-0.27138458,
-0.27258871
],
[
-1.38041167,
0.98327226,
0.48439657
],
[
0.51798731,
-0.51261941,
-0.03358124
],
[
-0.48724274,
-0.26259143,
-0.37403092
],
[
-0.02565198,
1.19563032,
-0.75602225
],
[
-0.46096857,
0.56081836,
-0.2704557
],
[
1.05090374,
0.85718971,
-0.54798908
],
[
0.0925057,
-0.05467669,
-0.21104892
],
[
-0.16178196,
-1.15155454,
1.51136224
],
[
0.03328687,
-0.26166068,
0.57854292
],
[
-0.48903002,
-1.05568165,
-0.21188566
],
[
-0.09153675,
0.17753305,
-0.20546168
],
[
-0.73192512,
-0.19776719,
0.49229474
],
[
-0.51668268,
0.87838788,
0.75962263
],
[
0.98186145,
-0.28814272,
0.35137986
],
[
0.08368777,
-0.32912096,
-0.23151957
],
[
0.8710578,
0.02819394,
0.99781281
],
[
0.22165157,
0.41072692,
-0.5268957
],
[
0.7068645,
0.11570005,
0.00019906
],
[
-0.88102615,
0.4220594,
-0.19118185
],
[
0.14957971,
0.03413572,
0.4274107
],
[
0.67001817,
-0.05066242,
-0.52869366
],
[
-0.33353949,
0.68628241,
-0.07565031
],
[
0.64665678,
-0.54458453,
-0.49613347
],
[
-0.0498594,
-0.96987946,
0.07944482
],
[
-0.10875955,
0.82498849,
0.26617506
],
[
-0.05607075,
-0.17086155,
0.16889085
],
[
0.28435847,
0.42033165,
-0.31998695
],
[
0.50971518,
-1.15470702,
-0.28401823
],
[
0.37066472,
-0.25749411,
-0.21442497
],
[
0.73819603,
0.23327802,
0.01153134
],
[
-0.16113498,
-0.20042901,
0.77879826
],
[
-0.12814994,
-0.33449424,
-0.35162184
],
[
-0.4705405,
-0.20494692,
-0.15904019
],
[
-0.04038293,
-0.52730903,
-0.41574778
],
[
-0.76926767,
-0.56826367,
0.77617663
],
[
0.13353181,
0.51350731,
-1.1651043
],
[
-0.44306473,
-0.00875368,
-0.0646862
],
[
0.45944416,
0.28434838,
0.53590586
],
[
0.06519665,
0.05180107,
0.16612006
],
[
-0.51516384,
0.17995481,
-0.39053663
],
[
1.06732878,
0.66289986,
-0.16992152
],
[
0.18969163,
0.35855477,
0.11770491
],
[
-0.4953584,
-0.15339964,
-1.06716202
],
[
0.87798703,
-0.14971314,
0.9370879
],
[
-0.0729821,
1.49043862,
-1.29631923
],
[
-0.61968455,
-1.19632778,
-0.00216915
],
[
0.37674216,
-0.64983918,
-0.20928347
],
[
0.10820731,
0.5280566,
1.55635889
],
[
0.10155345,
-0.50171279,
0.55082665
]
] |
[
[
0.028492510979972976,
-0.002459919511265908,
0.005769024307310627
],
[
-0.002459919511265908,
0.014195875445144931,
0.0033886961396859252
],
[
0.005769024307310627,
0.0033886961396859252,
0.02426393852919215
]
] | true
| null | null | null | null | null | 3.018916
| 1.043413
| null |
CO_1208835883975949420963467
|
12088358839759494209634679373155280728112331659067232345230265196467983809320654643025206949365132772202145227582919174645121957314516495904307420084777469
|
6249783193058293225550952185831203139276599695912838515185410272825209535420752737419112441491471250573342725802246047023742704533622291965890417985072988
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29088693,
1.59935445,
8.74796577
],
[
1.09386488,
10.31278208,
6.44332365
],
[
1.92035847,
5.6435056,
4.14230484
],
[
2.26723194,
7.03775858,
1.02416197
],
[
10.81661799,
5.33514513,
10.27437876
],
[
9.2719114,
8.52532298,
4.89546564
],
[
7.54280051,
0.28682764,
7.85266657
],
[
5.76903907,
2.64839951,
6.15086171
],
[
9.72883288,
2.43794437,
0.3174956
],
[
9.87516151,
0.56308221,
5.25329762
],
[
1.40560858,
10.00653185,
9.78810513
],
[
5.92785763,
6.53986151,
4.54980342
],
[
4.47933689,
10.29924157,
5.90386594
],
[
6.28857048,
2.94359697,
9.87562727
],
[
5.09058147,
6.41847421,
9.54642042
],
[
10.91718429,
5.85143652,
7.1742066
],
[
7.28908473,
4.98886238,
1.304619
],
[
3.99804419,
1.03654075,
2.98594502
],
[
8.15072282,
7.89895776,
8.11179652
],
[
10.26257257,
6.09229779,
2.05386613
],
[
2.39899541,
2.09465217,
5.83801814
],
[
4.24532569,
9.55139478,
0.29395891
],
[
0.47234825,
2.81886042,
3.30555177
],
[
9.2090853,
10.57852588,
10.91917104
],
[
2.76034873,
7.64616069,
7.04930645
],
[
3.18408437,
1.1660203,
11.04171453
],
[
2.88479739,
4.07793656,
8.55749336
],
[
3.77288907,
4.20004488,
0.77112234
],
[
7.23634737,
8.14388079,
0.28498727
],
[
7.49931611,
10.87963861,
2.4095328
],
[
3.41899831,
8.63245431,
3.71194005
],
[
8.55729169,
3.82229283,
4.829027
],
[
0.91607647,
5.31802912,
8.70629444
],
[
7.60607164,
7.50135645,
5.00074663
],
[
5.85101279,
0.32022059,
6.59561605
],
[
10.7301956,
10.03271807,
5.31282501
],
[
3.85313787,
8.2853419,
1.83251264
],
[
0.1627302,
4.90319851,
3.13138847
],
[
10.16069532,
2.29153009,
4.31629797
],
[
3.43290907,
6.09663655,
8.27703451
],
[
9.87669791,
7.50001344,
6.55690093
],
[
7.85332776,
9.58042041,
7.29390058
],
[
1.22205127,
6.3152467,
5.99023541
],
[
8.24821123,
8.65709847,
9.99544702
],
[
9.4406713,
0.83910078,
7.1435494
],
[
1.48948171,
8.70008165,
8.09048348
],
[
3.42748709,
6.000195,
11.07071569
],
[
2.93574208,
0.04950776,
6.46994425
],
[
9.6618119,
4.73324301,
0.52304459
],
[
1.79915856,
3.79238485,
4.91392658
],
[
2.82851218,
3.13042104,
10.411409
],
[
5.14271463,
1.54688888,
10.49888129
],
[
8.65016716,
0.69414109,
1.26611281
],
[
5.59294261,
3.92623591,
1.18828151
],
[
8.53346157,
9.54848104,
1.08430965
],
[
10.96610688,
9.80458373,
10.57606635
],
[
2.9547994,
5.3350861,
2.24342323
],
[
2.29317809,
8.67411863,
11.17023945
],
[
6.62085953,
4.54837601,
5.2669222
],
[
10.14334264,
7.45543574,
3.4791418
],
[
8.42288368,
10.56302184,
4.16478165
],
[
1.28751478,
0.92038883,
10.19024256
],
[
3.33670407,
10.69785835,
10.00301482
],
[
9.68781186,
6.22263306,
8.94292503
],
[
9.6996986,
4.57275153,
6.27277176
],
[
8.46449984,
6.81727248,
1.30132516
],
[
6.10818737,
9.68282584,
1.20032154
],
[
6.09852145,
6.09138508,
2.7230446
],
[
5.20261521,
8.56037605,
4.63127716
],
[
2.21330577,
8.94686511,
5.48856663
],
[
9.93036441,
1.07237,
10.21916158
],
[
6.6350524,
5.95579063,
10.91019215
],
[
4.27188137,
8.86492549,
7.24699964
],
[
0.34478555,
10.95274798,
8.20840983
],
[
4.91170769,
4.37439953,
9.50043536
],
[
1.97394022,
1.56665272,
3.76351817
],
[
1.40660457,
2.67281503,
7.7326404
],
[
0.35629014,
6.47341052,
0.43553129
],
[
3.59382654,
11.21624592,
1.32066595
],
[
5.99288415,
0.75922755,
2.89186261
],
[
4.3237732,
2.04363317,
4.87893345
],
[
6.49140865,
6.93720134,
8.08144601
],
[
7.59725793,
11.20623366,
9.75071466
],
[
3.73789549,
6.52898832,
4.82934729
],
[
0.51858823,
0.87934527,
5.74921338
],
[
1.71134649,
7.43730948,
3.01742746
],
[
8.7251919,
4.58294824,
2.96757766
],
[
10.51545336,
3.3174137,
9.84758165
],
[
3.28645037,
2.33854014,
1.51078931
],
[
7.75286002,
3.17843296,
0.0291021
],
[
11.2646929,
2.45009316,
1.47207736
],
[
3.69080364,
10.55199819,
4.04510952
],
[
7.68300088,
2.1998193,
5.40710863
],
[
5.30174459,
8.2444812,
10.51192727
],
[
6.70300274,
2.29634617,
7.9663031
],
[
3.89438491,
3.34674115,
6.97865288
]
] |
[
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_5917"
] | 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_3319066644094714493470815
|
3319066644094714493470815038504349879255145535934979772149015594840332665661232773272213984257581631224150515889232694089487302924131932712508075376220433
| 2025-04-16T15:44:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.69783
|
[
[
-1.05824016,
-0.30651868,
-0.99775918
],
[
0.28507274,
0.50274082,
-0.69913883
],
[
0.30665461,
-0.04898149,
1.13563251
],
[
0.16263036,
0.00923467,
-0.18318299
],
[
-0.40165398,
0.12396944,
-1.12906245
],
[
0.32605628,
0.92230505,
1.11166134
],
[
-0.07452028,
-0.69025522,
0.81074877
],
[
0.72372531,
-0.04825155,
-0.18961686
],
[
-0.98011467,
-0.73867999,
-0.00845398
],
[
-0.20860817,
-0.99888746,
0.5654973
],
[
0.08998045,
0.54582281,
-0.30708752
],
[
-0.39804986,
0.65650001,
0.52418292
],
[
0.89458193,
-0.44554718,
-0.81814613
],
[
0.54418396,
-0.90573196,
0.19678638
],
[
-0.57639257,
-0.32109942,
0.55445986
],
[
1.17005973,
1.75027501,
0.87152736
],
[
0.44067197,
-0.52004259,
-0.14152193
],
[
1.02672607,
-0.17364008,
0.11733271
],
[
-1.7248977,
0.03561967,
-1.04725785
],
[
0.39612177,
-0.57099504,
-0.29907666
],
[
0.23911535,
1.62209318,
0.18790364
],
[
0.12578498,
-0.01552357,
-0.4566841
],
[
0.38260887,
0.63739672,
0.22888947
],
[
0.06936112,
0.5576293,
0.00406452
],
[
0.81362638,
-0.38974278,
-1.11607467
],
[
-0.29606047,
-0.76403631,
-0.03289236
],
[
-0.67879181,
0.69116228,
-0.48910439
],
[
0.1881138,
0.22908212,
-0.64021838
],
[
-0.85921187,
-0.22403362,
0.48246224
],
[
-0.68336005,
1.01269681,
0.55355392
],
[
0.39858072,
-0.33709874,
-0.25294315
],
[
-1.40867049,
-0.12964224,
0.58942513
],
[
-0.16766873,
0.3644787,
0.70671975
],
[
0.66494,
0.20982765,
0.18868734
],
[
-0.98448674,
-0.64018844,
-0.05719149
],
[
0.24111982,
0.01016438,
0.11045184
],
[
0.78239956,
0.32404007,
0.37604052
],
[
0.40452893,
-0.27920136,
0.29457357
],
[
0.29781744,
0.44000294,
0.20225849
],
[
0.54461837,
-0.787985,
0.40177062
],
[
-0.0629788,
-0.49482004,
0.18586006
],
[
0.16131071,
-0.33090002,
0.39291561
],
[
-0.34415312,
-0.09092694,
-0.27599526
],
[
0.60878666,
0.17688551,
-0.03151779
],
[
0.50409088,
0.34737384,
-1.43532691
],
[
-0.57810504,
0.62158978,
-0.0026912
],
[
-0.82518632,
0.21293906,
0.86971491
],
[
0.2979625,
-0.57255954,
0.65337679
],
[
0.44251637,
0.82921957,
0.35705846
],
[
-0.10792073,
0.58520263,
-0.60491063
],
[
0.76101559,
0.20926359,
0.35363538
],
[
0.40663909,
0.36699573,
-0.16390592
],
[
-0.18143232,
0.40456121,
-0.29500013
],
[
-0.57090105,
-0.55063569,
-0.4379686
],
[
0.14544032,
-0.2355775,
-0.13847056
],
[
-0.52080852,
0.36736151,
-0.11380517
],
[
-0.26929808,
0.3908399,
0.28102391
],
[
0.28400972,
-0.30355852,
-0.15524631
],
[
0.73156267,
-0.45128826,
-0.5742085
],
[
0.00879927,
-0.28872324,
0.05828108
],
[
-0.13646116,
-0.2466927,
-0.17949549
],
[
0.67525227,
0.10923063,
1.3430186
],
[
0.15869183,
0.03912053,
0.31316597
],
[
-0.03954007,
-0.25903839,
-0.03699667
],
[
-0.60639251,
-1.26034268,
-1.33989153
],
[
0.31720175,
0.35022153,
-0.00244443
],
[
0.2529754,
-0.41239523,
0.63496232
],
[
0.00489071,
-0.29564967,
-0.21914229
],
[
-0.21638103,
0.6202492,
-0.45098768
],
[
-1.07407645,
0.36499054,
0.51058487
],
[
0.2462531,
-0.66354514,
0.71421474
],
[
-0.44974136,
1.01509904,
-1.54338933
],
[
0.43486036,
0.3419452,
0.07585028
],
[
0.66893776,
-0.459056,
0.60259699
],
[
0.08685706,
-1.35861296,
-0.4952105
],
[
-0.60540003,
0.06606485,
-0.30656524
],
[
0.43892314,
-0.50868013,
0.18449033
],
[
0.1831008,
-0.58034139,
-0.04143583
],
[
-1.37652625,
1.36237824,
0.44296215
],
[
0.31704126,
-1.33405014,
-0.22678352
],
[
-1.14473853,
-0.47844664,
-0.41436667
],
[
0.46211989,
0.42728598,
0.36186124
],
[
-0.58952298,
0.77453921,
-0.23706866
],
[
-0.50219594,
-0.83883709,
-0.00605035
],
[
-0.95638786,
0.45382327,
0.10002412
],
[
-0.3494667,
-0.45249365,
0.54521639
],
[
0.2526994,
0.09798048,
-0.16777914
],
[
0.82183925,
0.01287612,
-0.71803221
],
[
0.54601938,
-0.90108801,
-0.41583499
],
[
-0.44477017,
0.02160185,
-0.15213292
],
[
-0.13953204,
0.18547817,
-0.73448033
],
[
0.40587933,
-0.05527185,
0.09681356
],
[
0.67465242,
1.17165828,
0.36117169
],
[
0.39893218,
-0.8128662,
-0.42159604
],
[
0.42729699,
0.17464337,
0.85045441
],
[
-1.04187295,
0.7999301,
0.66272623
]
] |
[
[
0.048941792223161126,
0.0016035139987982032,
0.00019315008469258523
],
[
0.0016035139987982032,
0.047525143383992136,
0.000984106864081386
],
[
0.00019315008469258523,
0.000984106864081386,
0.03548188240420991
]
] | true
| null | null | null | null | null | 2.27861
| 0.930658
| null |
CO_6900230432898981433302652
|
6900230432898981433302652159155565386325909969407365576575752196726835990255563910166987803991346594685040078244689217635233739314377927766596573388522476
|
5453226983004095141074631311449120607005731330792819707051490185485819851271500712012154294720204198242918795955351464149817523214069958579786770368086619
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03867739,
1.57540344,
8.35447369
],
[
0.97831264,
10.18838191,
6.37478814
],
[
1.93679901,
5.63393904,
3.88396207
],
[
2.20909118,
7.25721527,
0.78542125
],
[
11.27034782,
5.06625704,
10.34380137
],
[
9.07966603,
8.43369705,
4.70150633
],
[
7.8094219,
0.48563736,
8.19251832
],
[
5.7993122,
2.58545604,
6.47613902
],
[
9.71864671,
2.3613574,
0.06394376
],
[
9.76938259,
0.67252046,
5.19685923
],
[
1.26401809,
9.81444203,
9.65827074
],
[
5.74046674,
6.32602077,
4.4302745
],
[
4.5453228,
10.66024503,
6.07125292
],
[
5.8632853,
2.56043178,
10.36939177
],
[
5.28043813,
6.57207528,
9.70380692
],
[
10.90830295,
5.9068796,
7.02526412
],
[
7.12780993,
4.7396561,
1.41543097
],
[
4.15798029,
1.2034937,
3.03843778
],
[
8.65680968,
7.86549366,
8.50795116
],
[
10.12144148,
5.90946602,
2.14220706
],
[
2.43090713,
1.97067516,
5.87815624
],
[
4.72536467,
10.30333562,
11.27747433
],
[
0.89100519,
2.55493592,
3.02850459
],
[
9.31136453,
10.34802639,
11.16945137
],
[
2.8770601,
7.54256509,
6.73313595
],
[
2.30340437,
1.28479671,
0.1242419
],
[
2.89639194,
4.21470203,
8.63132
],
[
3.55109997,
4.28258428,
0.54816719
],
[
7.19162884,
8.0975768,
0.62477139
],
[
7.56148068,
11.08886925,
2.3748083
],
[
3.41162594,
8.80987916,
3.3333145
],
[
8.53372589,
3.80718612,
4.89091422
],
[
0.93592187,
5.10182254,
8.30537969
],
[
7.35977819,
7.44718851,
4.73781562
],
[
6.21214088,
0.45294832,
6.76498808
],
[
10.57252768,
10.01102289,
5.33858002
],
[
3.17512281,
8.94877833,
1.28332353
],
[
0.24833232,
4.7139651,
3.05167953
],
[
10.50024661,
1.85702062,
3.82779638
],
[
3.52829018,
6.26241633,
8.17493735
],
[
9.63188229,
7.65423333,
6.59559022
],
[
8.16626787,
9.87124874,
8.02362531
],
[
1.18510969,
6.42951735,
5.85340673
],
[
8.336135,
8.61976544,
10.41866591
],
[
9.43718452,
1.14588984,
7.33513041
],
[
1.66936915,
8.7622725,
7.78416301
],
[
3.70505078,
6.27768199,
11.13506006
],
[
2.84033559,
0.09017824,
6.6103644
],
[
10.00103385,
4.28814947,
0.51912989
],
[
1.97632442,
3.6257437,
4.73085553
],
[
1.7911727,
4.21310298,
10.53435253
],
[
3.66048033,
2.368396,
10.53801277
],
[
9.01000628,
0.57231296,
1.22890452
],
[
5.44309264,
3.68465702,
0.83718585
],
[
8.57981235,
9.3933532,
1.52337406
],
[
11.15627918,
9.94012448,
11.05465276
],
[
2.8639602,
5.27853408,
2.10489375
],
[
1.59253066,
8.07521997,
10.44518545
],
[
6.65817636,
4.3196497,
5.67753187
],
[
10.13594422,
7.37122488,
3.50598569
],
[
8.43611229,
10.55906919,
4.14303956
],
[
0.96597838,
0.95176376,
9.91278627
],
[
2.92558083,
10.75591255,
10.3137562
],
[
10.12538304,
6.45288761,
9.00306795
],
[
9.75984016,
4.5867475,
6.29357418
],
[
8.29214054,
6.54176873,
1.50534013
],
[
6.21128549,
9.92921741,
1.30642765
],
[
6.01071494,
5.14572127,
2.96832281
],
[
5.07560607,
7.7893976,
3.284022
],
[
2.44669894,
9.05975819,
5.16207151
],
[
8.98126196,
0.7464178,
9.92607255
],
[
6.43502997,
6.10891042,
0.10380225
],
[
4.46172488,
8.85774006,
6.81996812
],
[
0.07626544,
10.76078199,
8.10503119
],
[
4.74403248,
4.53576587,
9.73354314
],
[
2.2017349,
1.20055005,
3.91343057
],
[
1.53967252,
2.74352469,
7.67315516
],
[
0.14484219,
6.41723725,
0.63342025
],
[
3.84415773,
0.20314554,
1.28010254
],
[
6.14775934,
1.27635721,
2.6981035
],
[
4.58874014,
1.82113777,
5.06048259
],
[
6.93819981,
6.8718961,
8.53006202
],
[
5.94576817,
0.46348877,
10.48232632
],
[
3.76392627,
6.45906165,
5.07562499
],
[
0.54883382,
0.91643799,
6.06435085
],
[
1.8914322,
7.47595231,
2.89915556
],
[
8.6762104,
4.42979854,
3.01297087
],
[
10.47845626,
3.07602186,
9.6865289
],
[
2.77342315,
2.68033196,
1.81501585
],
[
7.73310956,
3.02681071,
0.03227506
],
[
0.38538624,
1.84940976,
1.18714176
],
[
4.27012755,
10.6472617,
4.00666564
],
[
8.05270045,
1.8892729,
5.1086418
],
[
5.42694384,
8.48855145,
10.62818376
],
[
6.54954057,
2.37048075,
8.40648336
],
[
4.034202,
3.07284143,
7.19905287
]
] |
[
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_594"
] | 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_3347937375707184990423382
|
3347937375707184990423382736882466705903955457975031571345700763124963419822347434691763211271823450807080412084935680205251245500188459857502072906111436
| 2025-04-16T16:02:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.108368
|
[
[
0.77293529,
-0.59432577,
-0.52697249
],
[
0.69349292,
-0.17368589,
0.35233187
],
[
0.03664081,
-1.258684,
-0.28897164
],
[
-0.84745372,
-0.08912979,
1.60559452
],
[
-1.06790443,
-0.52919819,
-0.21805127
],
[
1.04676929,
-0.20376843,
-0.17868184
],
[
-0.79457758,
0.31008131,
0.55610765
],
[
-0.6404885,
-0.25134819,
0.30771002
],
[
1.8208895,
-0.14557473,
-0.15498418
],
[
-0.27096982,
1.38824679,
-0.0551817
],
[
0.55586668,
-0.72748867,
-0.99871529
],
[
-1.08697177,
-1.15079733,
-1.59501418
],
[
0.9214027,
-0.02320633,
0.26300712
],
[
0.52171925,
0.17363501,
-0.07812888
],
[
0.08816114,
-0.57721035,
-0.86157225
],
[
1.73479644,
-0.36359214,
-0.41572901
],
[
-0.32985933,
-0.38233657,
1.18102743
],
[
0.5268076,
0.72952583,
0.99825856
],
[
-0.33131095,
0.89558562,
-0.32687274
],
[
-0.59700311,
0.10217354,
0.3958759
],
[
0.69216862,
-0.2213502,
-0.42281992
],
[
-0.14618283,
0.36897748,
-0.13197044
],
[
-0.39940244,
1.37790041,
0.20285681
],
[
-0.75561215,
-0.7955511,
0.37944177
],
[
-0.06976752,
-0.58378085,
0.23995036
],
[
-0.16893468,
-0.04867684,
0.42427957
],
[
0.63789368,
0.66808237,
-1.14559849
],
[
0.47357528,
0.53463143,
1.1244121
],
[
0.75374749,
-0.2275878,
-0.42265793
],
[
-0.21153301,
-0.91071739,
-1.01920761
],
[
-0.64600797,
-0.54287437,
1.04015666
],
[
1.23744756,
-0.65079114,
0.69428449
],
[
-0.26439247,
-0.30553679,
0.55080722
],
[
0.79797537,
0.1108889,
-0.08731648
],
[
-1.01918192,
-0.78682008,
-0.69676785
],
[
0.39161969,
0.22981727,
0.12405411
],
[
0.52006732,
0.64075309,
-0.65145805
],
[
0.66971723,
-0.4667744,
0.05474639
],
[
-0.07300601,
0.032961,
-0.38779106
],
[
-0.43997122,
0.47094629,
-0.27538932
],
[
-0.14306115,
1.47560093,
-1.34238416
],
[
0.6036205,
-0.61690458,
0.02856016
],
[
0.06862626,
0.98997165,
0.03249329
],
[
-0.12336778,
0.72047159,
0.756512
],
[
0.50922471,
0.052608,
0.62232486
],
[
-0.13133931,
0.38362902,
-0.44717646
],
[
0.54865278,
-1.05963412,
-0.63624242
],
[
-0.00480056,
0.12536955,
-0.39494892
],
[
-0.11969312,
-0.17473958,
-0.46972994
],
[
-0.63242702,
0.46787421,
-1.14279625
],
[
-0.26148246,
0.21164213,
0.2077025
],
[
-0.35548525,
0.6486888,
0.17981128
],
[
0.19875491,
0.49178245,
0.37430556
],
[
-1.06349936,
0.05394247,
-0.75542798
],
[
-0.38761536,
0.2360143,
-0.26260575
],
[
-1.40945449,
0.02377668,
0.90527732
],
[
-0.41518668,
0.1885801,
0.02185398
],
[
0.00613421,
0.07037792,
-0.69254604
],
[
-0.22475278,
0.0473552,
0.24003042
],
[
-1.10964923,
0.58914643,
0.36759615
],
[
0.09541797,
-0.35048017,
-0.3406721
],
[
-0.26839608,
-0.011654,
-0.64702104
],
[
0.72120489,
0.01519465,
-0.12175228
],
[
0.34035269,
-0.954177,
0.90870613
],
[
-1.12502909,
-0.87934174,
-0.73742868
],
[
0.28370648,
-0.10136094,
0.37832949
],
[
-0.22816355,
1.01522765,
0.11950399
],
[
0.34513593,
1.04767756,
-0.05922318
],
[
0.76315531,
-0.38387066,
0.42186463
],
[
0.00424668,
-0.14723347,
0.20546082
],
[
0.44849582,
-0.63609131,
-1.20187464
],
[
-0.19361319,
0.64155265,
-0.02589204
],
[
0.04624432,
-0.13590674,
-0.01724412
],
[
-0.58556518,
0.95912108,
0.42281411
],
[
-0.43884062,
0.00945537,
0.21667941
],
[
1.21595706,
-0.00636674,
-0.29207115
],
[
-0.45654233,
0.01387274,
1.36199992
],
[
-0.1869823,
-0.73791118,
0.46491351
],
[
0.3813233,
0.19802375,
0.26325901
],
[
-0.86094446,
-0.31438167,
-0.07022358
],
[
-0.44195168,
0.84886923,
-0.00961894
],
[
-0.30387314,
0.03989194,
0.53179729
],
[
0.06671382,
-0.17568992,
0.12316816
],
[
1.15737523,
-0.40832539,
0.81638726
],
[
-0.55538434,
-0.04286132,
0.18904578
],
[
0.22460642,
-0.73989073,
-0.24801269
],
[
-0.58628719,
-0.36022919,
-0.10632735
],
[
0.19082157,
-0.15504998,
-0.61687751
],
[
0.75833154,
-0.41285125,
-0.62980143
],
[
-1.5543532,
0.71930889,
-0.14207806
],
[
0.38802677,
-0.44935472,
0.39245194
],
[
0.00998627,
0.52679314,
0.26716324
],
[
-0.34038004,
0.74876573,
-0.26905158
],
[
0.30772671,
-0.13988576,
0.34060407
],
[
-0.23299309,
0.11182598,
0.30195591
],
[
0.34382771,
-0.31677941,
0.75874138
]
] |
[
[
0.04502188053023923,
0.0017775465345249907,
-0.000046753977699784954
],
[
0.0017775465345249907,
0.046004802050597995,
0.006205505354981149
],
[
-0.000046753977699784954,
0.006205505354981149,
0.03517048745341423
]
] | true
| null | null | null | null | null | 2.247201
| 0.963861
| null |
CO_6386840387346108138808555
|
6386840387346108138808555038599483763716882788595977638900825812270456916324568566267970092507821046873465204335239605581736776121339932445663360675019261
|
1300173381927540328073000269539709582271820420328001621212502131991466891521086977094675714014900369684875307437890490443778659915012248134547875491572871
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28043565,
1.61384222,
8.31837502
],
[
1.03509431,
10.29672913,
6.32811798
],
[
1.91861372,
5.73758676,
3.96974988
],
[
2.26647275,
7.3215976,
0.7254451
],
[
0.03910757,
5.14014044,
10.1953591
],
[
9.13537298,
8.38748721,
4.83587402
],
[
7.86495324,
0.46831719,
8.2775491
],
[
5.91849806,
2.57609794,
6.52234376
],
[
9.59791561,
2.40550968,
0.0372297
],
[
9.74533834,
0.52443088,
5.21148603
],
[
1.31159506,
10.03483817,
9.65316734
],
[
5.8433939,
6.45208548,
4.54584702
],
[
4.56797692,
10.76458782,
6.05709801
],
[
5.86577225,
2.45806509,
10.46394186
],
[
5.19137256,
6.49895073,
9.76093018
],
[
10.74594413,
5.99358534,
6.98447038
],
[
7.33663724,
4.73391508,
1.29249706
],
[
4.11327898,
0.85629258,
3.09027931
],
[
8.44912337,
7.7076158,
8.61712249
],
[
10.30472496,
5.83518949,
2.0335638
],
[
2.44208759,
2.13336842,
5.90170177
],
[
4.70461765,
10.15280882,
0.08840324
],
[
0.7989945,
2.5138876,
2.91426805
],
[
9.26748529,
10.35549064,
11.06948949
],
[
2.90554747,
7.69289463,
6.65433586
],
[
2.33651113,
1.28678278,
0.05692476
],
[
2.83505013,
4.28612522,
8.56449581
],
[
3.57489372,
4.23572209,
0.53960024
],
[
7.17641042,
8.01755278,
0.75748258
],
[
7.59032379,
11.05982935,
2.46347189
],
[
3.55337596,
8.54170959,
3.3527534
],
[
8.15737224,
4.07152211,
4.64800445
],
[
0.98389946,
5.33548332,
8.32699285
],
[
7.27203251,
7.64310636,
5.00139366
],
[
6.2836138,
0.42378118,
6.9502438
],
[
10.5235472,
9.90350159,
5.42616301
],
[
3.45308134,
8.83716752,
1.4022837
],
[
0.33801591,
4.68166455,
3.0193417
],
[
10.5790876,
1.63660171,
3.86815723
],
[
3.69880197,
6.17134203,
8.12934588
],
[
9.4588925,
7.53213771,
6.75458551
],
[
8.11932988,
9.89354008,
8.52280035
],
[
1.11886388,
6.30456781,
5.83077617
],
[
8.45119815,
8.32960193,
10.52905868
],
[
9.39017526,
1.07040705,
7.17624886
],
[
1.74254604,
8.81847569,
7.80798599
],
[
3.6854067,
6.31050551,
11.20106002
],
[
2.88730349,
0.06245619,
6.81447431
],
[
9.9439729,
4.55601484,
0.3757125
],
[
2.25670826,
3.80398257,
4.89736108
],
[
1.95810536,
4.18320191,
10.43782181
],
[
3.8406126,
2.20444323,
10.61621239
],
[
8.83019112,
0.55542218,
1.12451562
],
[
5.53446808,
3.67537801,
0.99221569
],
[
8.67161389,
9.38186753,
1.50489352
],
[
11.14771823,
10.15538652,
10.89815711
],
[
3.02183239,
5.27494873,
2.16558457
],
[
1.75753617,
8.33893193,
10.54073209
],
[
6.49403835,
4.40501798,
5.8002189
],
[
10.18747997,
7.18875578,
3.67351226
],
[
8.36019206,
10.55290671,
4.28175281
],
[
1.00209098,
1.03486987,
9.92423694
],
[
2.97464323,
10.81589675,
10.41646005
],
[
10.00227817,
6.39323276,
8.92109253
],
[
9.68177129,
4.79855765,
5.93582207
],
[
8.32199164,
6.58836366,
1.58301553
],
[
6.2201844,
9.71931209,
1.46631629
],
[
6.55835145,
4.93448122,
3.34262739
],
[
5.28117036,
7.58029634,
3.01604163
],
[
2.26596337,
9.10585293,
5.17099172
],
[
8.96918886,
0.89410371,
10.03771168
],
[
6.54159539,
6.04681893,
11.27255572
],
[
4.55045079,
8.85290551,
6.62814081
],
[
0.16956577,
10.74687486,
8.09962212
],
[
4.75533258,
4.36392321,
9.74560288
],
[
2.0754146,
1.24508493,
3.9301412
],
[
1.51283134,
2.78727556,
7.5984771
],
[
0.3493517,
6.43662392,
0.44688112
],
[
3.47524873,
0.12958389,
1.38140345
],
[
6.11510848,
1.0199561,
2.71764278
],
[
4.61433767,
1.41675845,
5.1648255
],
[
6.78607101,
6.79053089,
8.449842
],
[
5.84361958,
0.44681167,
10.65485375
],
[
3.60399707,
6.78726107,
4.76015523
],
[
0.51605279,
0.97705925,
6.11096572
],
[
1.78528473,
7.55820236,
2.88009053
],
[
8.99201167,
4.36510726,
2.78397844
],
[
10.56823831,
3.13673715,
9.63911043
],
[
2.52221425,
2.67873665,
1.66408856
],
[
7.75576787,
3.02624899,
0.11004982
],
[
0.00654486,
2.11675364,
1.10580645
],
[
4.33500487,
10.37152807,
3.9748441
],
[
8.01421102,
2.15726188,
5.17867157
],
[
5.3764529,
8.46389846,
10.5311082
],
[
6.67205596,
2.37254839,
8.4977864
],
[
4.01340887,
3.19798301,
7.026756
]
] |
[
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_70"
] | 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_3348690900919928673729597
|
3348690900919928673729597890832888812235934067947246036488512777190163884699624061756724588658539516070038212746458124014068682847305689187836449363849449
| 2025-04-16T17:17:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.625806
|
[
[
0.17502023,
-0.77571166,
-1.20852644
],
[
0.37279534,
0.92714085,
0.22535449
],
[
0.04726761,
0.80368691,
0.3514827
],
[
2.04611117,
0.36729201,
-0.65754703
],
[
1.197342,
0.25994282,
-1.47630665
],
[
-0.45384262,
-1.00162999,
1.43892724
],
[
0.36253236,
0.50568359,
1.27956881
],
[
-0.3954344,
0.01181722,
-0.33426486
],
[
-0.48347154,
-1.4060201,
0.21743874
],
[
1.23483037,
0.11719326,
0.17486123
],
[
-0.65402719,
-0.90290199,
1.15323097
],
[
-0.08851645,
-0.81783265,
0.39163606
],
[
-0.03409115,
1.2385676,
-0.50590191
],
[
0.44669667,
1.42942856,
-0.26133508
],
[
0.92936484,
-0.33641624,
-0.23806667
],
[
-0.72033233,
-1.51781823,
-0.02150745
],
[
-1.51942432,
0.36976286,
-1.18808161
],
[
0.05294528,
0.34917417,
-0.04844056
],
[
-0.23822263,
-0.27759823,
-0.18026593
],
[
0.04224582,
0.03825308,
-0.03581113
],
[
0.27746506,
-1.26333431,
1.03548759
],
[
0.74284661,
-0.6894808,
0.21858097
],
[
0.48471091,
-0.65221741,
-1.09384524
],
[
-0.74284788,
1.55571636,
0.04962104
],
[
-0.36203632,
-0.48209464,
-0.43572804
],
[
-0.74373583,
1.01834196,
-0.22226094
],
[
-0.51357045,
-0.0094205,
-0.97095403
],
[
0.31166124,
-0.02574926,
0.72004558
],
[
-0.9464355,
0.42333754,
-0.76031622
],
[
-0.48011323,
1.56434227,
-1.48607377
],
[
0.56193069,
-0.24346585,
0.48200386
],
[
-0.26025184,
2.29212519,
1.5160207
],
[
-0.87536967,
0.53831468,
-0.22680101
],
[
-0.35261767,
0.42140049,
-0.73089107
],
[
-0.43788274,
-0.35011552,
-0.32476699
],
[
-0.3382388,
0.37216911,
0.0666615
],
[
-0.35003137,
-0.41837224,
-1.07452444
],
[
0.05801172,
-0.90848161,
0.06569017
],
[
-1.0464855,
-0.10371146,
0.6728442
],
[
0.23584342,
0.75503894,
-0.05602513
],
[
0.37733597,
1.19424206,
0.19057139
],
[
-0.09593428,
-1.07665753,
0.09980877
],
[
0.15999386,
0.52938054,
-0.22731366
],
[
-0.34279993,
-0.08057829,
0.40634659
],
[
0.44477021,
-0.20308441,
-0.96514371
],
[
-0.00088543,
0.18288243,
-0.07153122
],
[
-0.57146873,
0.21586453,
-0.2366514
],
[
0.39295206,
-1.39256231,
0.14097185
],
[
-0.34284237,
0.65657812,
0.39813253
],
[
0.02382231,
0.84969978,
-0.8718161
],
[
0.16434726,
-0.4619009,
1.30141126
],
[
0.63862121,
0.29820253,
-0.14694132
],
[
0.28817028,
-0.20084115,
0.02926119
],
[
-0.59608403,
-0.04048878,
0.0392914
],
[
0.36381768,
-0.82290953,
0.10994508
],
[
0.02896206,
-0.09986897,
-0.85476813
],
[
-0.17745678,
-0.29830564,
0.51529775
],
[
0.03476709,
0.99194222,
0.5433945
],
[
-0.28198677,
-0.46521789,
0.11396319
],
[
-0.30992922,
-0.19125197,
-0.35240332
],
[
0.75166475,
-0.46080791,
0.55832122
],
[
0.35363743,
0.01709981,
0.20897331
],
[
0.63032989,
-0.29965168,
-0.88364578
],
[
0.81551141,
-0.10910564,
0.45503831
],
[
0.7040136,
0.15576424,
-0.19779919
],
[
0.28106627,
0.20992314,
0.00123836
],
[
-0.14854551,
-1.10194707,
0.16859333
],
[
0.42424826,
-0.86721179,
-0.01903114
],
[
-0.34520637,
1.07102164,
0.12962945
],
[
-0.97983294,
0.64498159,
0.02594314
],
[
0.3380336,
-0.40547296,
0.17535287
],
[
0.48463716,
0.42927741,
-0.02143646
],
[
0.92528846,
-0.95299456,
0.74089327
],
[
0.03774836,
0.0563655,
0.23676549
],
[
-0.49543248,
-0.09756218,
0.10087736
],
[
-1.11831505,
0.7963138,
-0.75214673
],
[
0.11699118,
-0.02753458,
0.43796029
],
[
-1.28327103,
-0.29156269,
0.31776732
],
[
0.54568921,
0.09080457,
-0.37821218
],
[
-0.02819868,
-0.31916451,
0.09653924
],
[
0.80422374,
0.18684344,
0.20538502
],
[
0.30809379,
-0.10311688,
-0.01007184
],
[
-0.49685404,
-0.77835586,
-0.14120267
],
[
0.29953581,
0.13518669,
-0.38844267
],
[
-0.51595617,
-0.12921906,
-0.3146061
],
[
-0.86370568,
-0.77651979,
-0.04920939
],
[
0.90293731,
-0.09126261,
-0.52607147
],
[
-0.07804537,
0.43018126,
-0.14216823
],
[
0.0105536,
-0.06101675,
0.65449616
],
[
-0.14388841,
0.69818419,
0.44160491
],
[
-0.74745105,
0.46572038,
0.85515267
],
[
0.51338304,
0.37572099,
0.98139204
],
[
0.35770869,
-2.30208648,
0.04428868
],
[
0.14214231,
0.52074395,
0.63660227
],
[
-0.21848741,
0.2415101,
0.26528716
],
[
-0.03200548,
-0.03529655,
-0.62182638
]
] |
[
[
0.044247686653049435,
0.003648595744132831,
0.003782488011199421
],
[
0.003648595744132831,
0.03691067100983627,
0.006541439210844838
],
[
0.003782488011199421,
0.006541439210844838,
0.03367289323761427
]
] | true
| null | null | null | null | null | 2.760414
| 1.003079
| null |
CO_6619923740796885213479517
|
661992374079688521347951737044061114610900733423498351443710663417059691329217785115809481092653852386522506687294353184633722263048863168491546490047697
|
8609479834065690368155622469072501909723174420460190930174464464791473395174171903147835271094915807209960844466861860753175140411423308450595600578793601
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30202909,
1.50345705,
8.35647846
],
[
1.10903164,
10.23090704,
6.28996923
],
[
2.05009056,
5.62162076,
3.95896064
],
[
2.03984343,
7.20698729,
0.81459031
],
[
11.07430942,
5.08398835,
10.19257305
],
[
9.28890766,
8.63385204,
4.59449691
],
[
7.84953157,
0.41650308,
8.11716117
],
[
5.72354786,
2.62512804,
6.71372107
],
[
9.76141826,
2.31319298,
0.02435378
],
[
9.83976074,
0.77337522,
5.10324247
],
[
1.34266375,
9.83822434,
9.57289928
],
[
5.87882627,
6.59943127,
4.47152154
],
[
4.59015622,
10.75306759,
5.96618266
],
[
5.8173689,
2.34024319,
10.5598106
],
[
5.02411915,
6.53711126,
9.85533514
],
[
10.82416653,
6.08339673,
6.91847291
],
[
7.29022188,
4.65853051,
1.38477581
],
[
4.15932012,
1.14298766,
3.09100191
],
[
8.34779753,
7.87927583,
8.3486699
],
[
10.23217085,
5.84365436,
2.12654611
],
[
2.44629346,
2.16267933,
5.9704411
],
[
4.58259759,
10.15772788,
0.21319462
],
[
1.0843356,
2.68049398,
3.05876208
],
[
9.50232502,
10.20553632,
11.22420471
],
[
2.98785496,
7.54040148,
6.67443732
],
[
2.23324623,
1.0894621,
0.20975033
],
[
2.73358097,
4.30752753,
8.70413593
],
[
3.52101015,
4.20362037,
0.4626855
],
[
7.25450909,
8.00518816,
0.59707018
],
[
7.58237305,
11.01861029,
2.41762437
],
[
3.47826783,
8.71465157,
3.34483824
],
[
8.24375395,
4.05976566,
4.67082976
],
[
0.79971767,
5.19727798,
8.34216765
],
[
7.5264965,
7.62178618,
4.91362204
],
[
6.21294233,
0.48138708,
6.75366499
],
[
10.74042562,
10.01015278,
5.19924354
],
[
3.30296059,
8.9248706,
1.41403596
],
[
0.31096854,
4.80717706,
3.14182378
],
[
10.92662725,
1.60356258,
3.65931485
],
[
3.50779264,
6.170718,
8.20320821
],
[
9.56688816,
7.61709325,
6.50241021
],
[
8.1124167,
9.85823913,
7.86230802
],
[
1.22327634,
6.3788695,
5.86965602
],
[
8.48457002,
8.58627189,
10.34162701
],
[
9.37851217,
1.21520562,
7.22472699
],
[
1.83708072,
8.83640878,
7.72650919
],
[
3.70089827,
6.28349609,
0.08203773
],
[
2.87292787,
0.18898654,
6.65212116
],
[
10.07987812,
4.24400433,
0.45705925
],
[
1.96476408,
3.67861305,
4.7810868
],
[
1.77489032,
4.49007731,
10.47300097
],
[
3.50821728,
2.31784014,
10.63922089
],
[
8.95005381,
0.57086969,
1.16684713
],
[
5.49756014,
3.63682909,
0.92233582
],
[
8.6320707,
9.35508504,
1.52697765
],
[
0.03985351,
9.89673377,
11.25026098
],
[
2.72324706,
5.21051576,
2.06989269
],
[
1.72580028,
7.95463378,
10.30858539
],
[
6.54408132,
4.23647595,
5.80899534
],
[
10.22924239,
7.38252872,
3.45835037
],
[
8.43618479,
10.671187,
4.18068856
],
[
0.94549297,
0.76866552,
9.89397741
],
[
2.88818368,
10.6763407,
10.52933773
],
[
9.75140543,
6.3205248,
8.82761966
],
[
9.58554986,
4.82789745,
5.9391695
],
[
8.39113204,
6.49692149,
1.38635583
],
[
6.24477452,
9.84702695,
1.41428804
],
[
6.47630001,
5.25477397,
3.20431611
],
[
5.1528735,
7.62963382,
3.05212138
],
[
2.3791764,
8.96584437,
5.15426205
],
[
9.05460404,
0.53447112,
9.88567636
],
[
6.42541447,
6.07307698,
0.02215267
],
[
4.51544519,
8.89807383,
6.43524602
],
[
0.11822137,
10.61255022,
8.05559039
],
[
4.63444366,
4.43391298,
9.83558422
],
[
2.31408598,
1.22305417,
4.07538129
],
[
1.48783088,
2.75345391,
7.75386235
],
[
0.21438423,
6.34654153,
0.55585293
],
[
3.45852518,
0.09003424,
1.53781187
],
[
6.15785386,
1.07788897,
2.74254525
],
[
4.46935612,
1.77885804,
5.20847304
],
[
6.59781353,
7.07543274,
8.53634301
],
[
5.73104327,
0.47307164,
10.89819257
],
[
3.80124139,
6.35813325,
5.08536557
],
[
0.48598948,
1.02509349,
6.18617332
],
[
1.94979933,
7.47436799,
2.96103179
],
[
8.80755298,
4.35063727,
2.77035102
],
[
10.55087158,
2.99758806,
9.61340379
],
[
2.89321514,
2.56384696,
1.82679836
],
[
7.7638651,
2.88534189,
11.31276962
],
[
0.49378478,
1.9301838,
0.95701704
],
[
4.30192043,
10.54121722,
3.92727222
],
[
8.42888652,
2.24034114,
4.90885105
],
[
5.37192153,
8.44263131,
10.63349834
],
[
6.57177561,
2.17786535,
8.59618615
],
[
3.95729882,
3.16756214,
7.39012824
]
] |
[
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_305"
] | 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.