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_3990859534302448159983719
|
3990859534302448159983719204650789181546659417166968249132164027390066625813088599196888590158249887364229763200435769668215005680190687509688770311298828
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.668429
|
[
[
0.6266866,
0.06078204,
-0.92680826
],
[
-0.74615155,
0.01118575,
0.03152615
],
[
-0.13463812,
0.49870021,
0.0083846
],
[
0.74919206,
0.9736513,
0.16480888
],
[
0.04983828,
0.7123201,
-1.46256098
],
[
-0.08338893,
1.41914096,
0.47477049
],
[
0.24514487,
-0.10055059,
-0.05098931
],
[
-1.37670832,
-0.1026633,
-1.89525508
],
[
0.24845626,
-0.74071038,
0.51621813
],
[
0.56508114,
0.72195735,
0.52939551
],
[
0.02134727,
-0.86932994,
-0.41598372
],
[
-0.48551665,
-0.53647529,
-0.33751979
],
[
0.5951232,
0.14112845,
0.19349254
],
[
-1.85380718,
0.59710766,
-0.39204292
],
[
-1.6790978,
0.23348882,
0.33005061
],
[
-0.10909816,
-1.04024452,
1.23041699
],
[
-0.64087398,
-0.35557797,
0.56062048
],
[
-0.54011584,
1.06549334,
0.2349578
],
[
-0.07092808,
0.91111328,
0.60827394
],
[
0.18790457,
0.12172708,
-0.00066591
],
[
-0.79937998,
-0.02686018,
0.18589389
],
[
-0.69858214,
-0.13994765,
-1.31503206
],
[
1.39151091,
-0.29150198,
0.85346741
],
[
2.49728193,
-0.61465604,
0.05994269
],
[
-0.50377558,
-0.58219214,
0.92411244
],
[
0.8335275,
0.4942902,
0.42219107
],
[
0.7896139,
0.87793866,
0.39329381
],
[
1.50600791,
-0.18765812,
-0.71124787
],
[
0.90799456,
2.71995001,
0.3884821
],
[
0.0146995,
0.35223596,
1.67791322
],
[
-0.5087563,
-1.08756142,
-2.91789049
],
[
1.32423212,
-0.02143317,
0.71975608
],
[
-0.23916712,
0.09398906,
-0.07718776
],
[
0.51432469,
0.10470528,
0.12077185
],
[
-0.04756019,
-0.66770996,
0.85972237
],
[
0.21878776,
-0.10483543,
-0.19815921
],
[
1.04141626,
0.34031847,
1.7071899
],
[
-0.19687506,
0.05524125,
-0.56658298
],
[
-0.77965034,
0.1413808,
0.4868726
],
[
-0.03221976,
0.08633636,
-0.27804816
],
[
0.32365919,
-0.46871434,
-0.58977079
],
[
-0.08899485,
-0.59901547,
0.82552971
],
[
0.4744629,
0.07211508,
-0.28396344
],
[
0.20758322,
-1.06216574,
-1.37857866
],
[
-0.0953429,
-0.58009632,
-0.18378767
],
[
0.06479731,
-0.08003236,
-0.56834386
],
[
-0.25386802,
-0.58981308,
-0.09321273
],
[
0.17763979,
-0.38925749,
-0.10094384
],
[
-0.14569429,
-0.47849564,
0.35427883
],
[
-0.49510588,
1.28309331,
-0.84082882
],
[
-0.03005072,
-0.29198001,
-0.06106233
],
[
-0.42320692,
0.20195257,
0.40524175
],
[
0.17360116,
-0.07345466,
0.14339368
],
[
-0.3588406,
0.40734402,
0.20545425
],
[
-0.40320693,
-0.07927894,
-0.20453837
],
[
-0.85794937,
0.43259779,
-0.02279226
],
[
-0.36404909,
-0.75987957,
0.89386079
],
[
-0.36020734,
0.33841457,
-0.9204779
],
[
-0.21804579,
0.37808539,
0.2044859
],
[
-0.01391191,
-0.50252677,
-0.12967808
],
[
-0.32823893,
-0.02614123,
-0.49241054
],
[
-0.53676629,
-0.37778644,
-1.11885626
],
[
0.41930021,
-0.81442736,
0.02982118
],
[
-0.69427565,
0.71921842,
0.80652547
],
[
-0.60985227,
-0.16084553,
-0.68987039
],
[
-0.14613704,
-0.48403706,
0.10676496
],
[
-0.14156911,
0.24281206,
0.63198568
],
[
0.664594,
-0.29306711,
0.27476023
],
[
0.78610535,
-0.01121853,
0.29500848
],
[
-0.11537551,
0.68865734,
1.18895436
],
[
-0.76910779,
-0.49020108,
0.77510849
],
[
-0.30824495,
-1.32318826,
-1.44786848
],
[
-0.29422001,
0.81606429,
-0.75670118
],
[
0.90402471,
-0.05683409,
0.64633877
],
[
1.16545299,
-0.50177892,
0.19094687
],
[
0.04553126,
-0.0637547,
-0.0353456
],
[
0.23731312,
-0.73408513,
0.07464453
],
[
-1.57322654,
-0.58874594,
-0.25002464
],
[
0.53008362,
-0.85673988,
-0.87921345
],
[
0.74319151,
-0.44309301,
-0.30507339
],
[
0.24429763,
-0.20494152,
0.51305535
],
[
1.00671052,
0.47847883,
-0.43893204
],
[
-1.06702236,
0.33816315,
-1.02428361
],
[
-0.0267673,
-0.15027962,
0.05015393
],
[
-0.16817872,
-0.27111673,
-0.2200556
],
[
-0.11536742,
-0.13554777,
1.40923004
],
[
-0.20063303,
-0.04162898,
-0.42496334
],
[
-0.06029297,
0.57460604,
0.36368705
],
[
0.51260124,
0.73875632,
0.25666592
],
[
-0.17364339,
0.21623079,
-0.13611946
],
[
-0.45900387,
0.29384893,
-1.44372961
],
[
-0.05507446,
-0.21585943,
0.41169828
],
[
-0.07632839,
0.85807861,
0.36189347
],
[
-0.49595805,
-0.22166076,
0.56042793
],
[
0.61031008,
0.18513251,
0.97522358
],
[
0.43641049,
-0.08728993,
-0.03904593
]
] |
[
[
0.019132131384300376,
-0.009530021616702897,
0.0054372531323358085
],
[
-0.009530021616702897,
0.02010434619493856,
0.003951255284725723
],
[
0.0054372531323358085,
0.003951255284725723,
0.02432322879642409
]
] | true
| null | null | null | null | null | 3.155267
| 1.026098
| null |
CO_7422553948892172859216920
|
7422553948892172859216920849169827990406988601865276418893845833476603931106701922528059539171402283004954368897571084285306189102303920996055356607335650
|
5948019049215540017799146769338197017556554308606492556121518037526536472295331122169589979022007209797591990529249197676203510492552442673962479322255406
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07435392,
1.58475439,
8.91420201
],
[
1.05868991,
10.43284406,
6.48624486
],
[
2.00595776,
5.60093935,
4.14035638
],
[
2.34294348,
7.01833656,
1.01090685
],
[
11.02823565,
5.32434569,
10.28035034
],
[
9.18001753,
8.55251402,
4.84576596
],
[
7.49767265,
0.16548067,
7.76720459
],
[
5.88589229,
2.52098273,
6.20031124
],
[
9.74547225,
2.60003943,
0.20681846
],
[
9.65562631,
0.53869319,
5.27499246
],
[
1.34112361,
10.05320575,
9.87727176
],
[
5.89887006,
6.55556608,
4.53918185
],
[
4.50585733,
10.26282454,
5.95416314
],
[
6.34077728,
2.78747066,
10.03562217
],
[
5.26094133,
6.36449547,
9.56473238
],
[
10.87553109,
6.00488928,
6.98279054
],
[
7.37631582,
5.02179342,
1.27659332
],
[
3.93017485,
0.97768498,
2.94042436
],
[
8.2843747,
7.81454705,
8.19518836
],
[
10.2313805,
6.1179488,
2.18309733
],
[
2.5619445,
2.04906591,
5.81220024
],
[
4.20907136,
9.60533024,
0.26864167
],
[
0.43008642,
2.81522987,
3.3980852
],
[
9.03349063,
10.6376581,
10.88960613
],
[
2.852436,
7.61579081,
6.9977298
],
[
3.08852006,
1.25447883,
11.05018711
],
[
2.76316401,
4.08892203,
8.50696413
],
[
3.74278985,
4.2033616,
0.74370731
],
[
7.16611469,
8.07279114,
0.32590961
],
[
7.42779753,
10.98505578,
2.14856996
],
[
3.34405163,
8.58612642,
3.80879378
],
[
8.47880577,
3.7843062,
4.78078294
],
[
1.01355762,
5.32504019,
8.64336818
],
[
7.57519091,
7.38631959,
4.96510692
],
[
5.88773266,
0.33033538,
6.34151619
],
[
10.55931595,
10.0101632,
5.60457999
],
[
3.74890702,
8.334475,
1.72983893
],
[
0.20658825,
4.88954301,
3.31975087
],
[
10.08488816,
2.27934776,
4.25394318
],
[
3.6052908,
6.11181,
8.1988921
],
[
9.71737621,
7.6482826,
6.71090205
],
[
7.88347049,
9.57997923,
7.19190777
],
[
1.20425346,
6.4166216,
5.96654158
],
[
8.26943771,
8.72390169,
10.10714291
],
[
9.22676722,
0.96026885,
7.18603827
],
[
1.66226801,
8.85386637,
8.11227814
],
[
3.68461261,
6.08465046,
11.12625553
],
[
2.92812035,
0.07315253,
6.57612117
],
[
9.76676037,
4.81585221,
0.49630413
],
[
1.92124161,
3.75855039,
5.00476307
],
[
2.72578997,
3.38045993,
10.4047334
],
[
5.04221607,
1.48030012,
10.46861224
],
[
8.52915022,
0.84284599,
0.99073413
],
[
5.69705178,
3.85066984,
0.88211602
],
[
8.56690096,
9.55837707,
1.21744774
],
[
10.93575921,
9.85833056,
10.72112403
],
[
2.90712998,
5.26793631,
2.18135428
],
[
2.27914259,
8.67494648,
11.14947295
],
[
6.59356438,
4.36193385,
5.32040844
],
[
10.19385136,
7.60367249,
3.53405964
],
[
8.52373979,
10.52150504,
4.05883244
],
[
1.21281259,
0.93412195,
10.43018342
],
[
3.28331628,
10.809686,
10.08484307
],
[
9.88832849,
6.16969573,
8.82774779
],
[
9.79653873,
4.63391242,
6.11676101
],
[
8.49458365,
6.88658124,
1.40838761
],
[
6.11140032,
9.74830691,
1.07140778
],
[
6.05069624,
6.07276564,
2.69285327
],
[
5.16144884,
8.57679631,
4.58058694
],
[
2.2326827,
8.9372709,
5.41751629
],
[
9.87455765,
1.17189331,
10.09449687
],
[
6.61121876,
6.22769193,
11.22370043
],
[
4.45837949,
8.710663,
7.24663664
],
[
0.24096188,
11.01422417,
8.22663149
],
[
5.04838501,
4.29506605,
9.5121832
],
[
1.98395181,
1.54825942,
3.76871425
],
[
1.41600617,
2.75915516,
7.78041927
],
[
0.49011423,
6.39248411,
0.57844315
],
[
3.34040963,
11.22909941,
1.31173294
],
[
5.86762214,
0.82116621,
2.64351704
],
[
4.38064461,
2.02884742,
4.77645256
],
[
6.71663865,
6.65289191,
8.26411168
],
[
7.61483233,
11.29080468,
9.69134362
],
[
3.7055929,
6.58679361,
4.89089247
],
[
0.49301154,
0.94637327,
5.85190941
],
[
1.76169921,
7.38232127,
2.95522132
],
[
8.704762,
4.69293507,
3.00121148
],
[
10.94352188,
3.35106756,
9.99331559
],
[
3.20024223,
2.36223193,
1.4661528
],
[
7.89271268,
3.31784252,
11.21793833
],
[
11.07781195,
2.31652467,
1.70077681
],
[
3.74865426,
10.57637259,
3.99310077
],
[
7.7078075,
1.93614858,
5.18310811
],
[
5.40491738,
8.31111323,
10.36289019
],
[
6.61968375,
2.19617073,
8.0314402
],
[
3.92532694,
3.12911758,
7.07217696
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5813"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3991774483825107528050328
|
3991774483825107528050328826297296437621879116634374011598728832328843293045631129257294168783536532634223774773623505316637755498420478552525134861911695
| 2025-04-16T16:50:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.970359
|
[
[
-1.0556537,
0.38695837,
0.30579424
],
[
-0.35548162,
0.61331588,
-0.88488399
],
[
-0.08584983,
-0.17462392,
-0.85223505
],
[
-0.18340274,
-0.0313894,
-0.59087658
],
[
-1.04726083,
0.0706979,
2.18907035
],
[
-0.45233645,
0.07451428,
0.25364741
],
[
-1.83329108,
0.06718316,
-1.03590098
],
[
0.21394457,
0.41276353,
0.79773831
],
[
-0.07775868,
2.54348926,
1.9905145
],
[
-0.97660883,
0.76095483,
1.03267263
],
[
0.25251039,
0.0471379,
1.6076596
],
[
0.04174565,
-0.02809699,
-0.40869622
],
[
1.04653043,
-0.03999009,
-0.00169016
],
[
-1.03643836,
-0.00125455,
-0.0667395
],
[
0.34082988,
-0.63986162,
0.09933712
],
[
-2.95370608,
-0.37863447,
0.09540092
],
[
1.44618563,
0.43813827,
-0.5760249
],
[
0.25124611,
-0.47492112,
-1.19786337
],
[
1.40556822,
-0.6335802,
-0.3449416
],
[
-0.08527649,
-0.19697501,
-1.2651793
],
[
0.36387404,
0.10402431,
-1.47712217
],
[
0.13107882,
-0.03694274,
-0.28407671
],
[
1.35229418,
0.68454531,
0.38792366
],
[
0.73353149,
-1.0097701,
1.26968002
],
[
0.58262955,
-0.06626784,
0.41831375
],
[
0.66982923,
0.19713835,
0.46866026
],
[
0.92828683,
-0.09270413,
-0.33168341
],
[
0.79636839,
-1.48740843,
-1.07514697
],
[
-0.66886934,
-0.49038438,
0.72673976
],
[
0.62582069,
-0.05878368,
-0.19554258
],
[
-0.48235323,
1.13919852,
-0.1919185
],
[
-0.72769119,
-0.31992194,
1.17962402
],
[
1.1379588,
0.42373263,
-1.50999867
],
[
0.44671079,
0.55825362,
0.33866351
],
[
-0.11512757,
0.58719125,
-0.18746378
],
[
0.65882886,
-0.70425114,
0.47444424
],
[
-0.34094462,
-0.51116198,
0.84276571
],
[
0.12695323,
0.19759379,
0.24220165
],
[
-0.32738897,
0.43913496,
0.13418862
],
[
-0.52002107,
0.71771665,
-0.25545662
],
[
0.22293078,
-0.14484822,
0.75855793
],
[
0.26732536,
-0.23793297,
-0.28500841
],
[
0.68236822,
0.36079393,
-0.2246303
],
[
0.12639648,
-0.49274606,
0.72827153
],
[
1.43895353,
0.10148277,
-0.60649811
],
[
0.30764356,
-0.86355966,
-0.64770218
],
[
-0.26188772,
0.98362395,
-0.05307695
],
[
-0.99772957,
0.11295987,
0.19166405
],
[
0.05195055,
0.71569051,
0.53200616
],
[
0.37690786,
-0.30644699,
0.80862428
],
[
-0.09350209,
-0.52059906,
0.32739356
],
[
-0.1485866,
0.53364952,
-0.43580194
],
[
0.48842688,
0.7495519,
-0.78461094
],
[
-1.01299002,
0.02510405,
-0.18742438
],
[
-0.20189227,
-0.71737127,
-0.8100184
],
[
0.49773891,
-0.12954431,
-0.24702192
],
[
-0.46718429,
1.27253679,
1.32048138
],
[
0.48296856,
-0.61574401,
0.54056454
],
[
-0.42743814,
0.62551936,
-0.28009628
],
[
0.19810598,
0.18573872,
-0.05011836
],
[
-0.1856212,
-0.61366623,
-0.59468986
],
[
0.45183952,
1.20664177,
-0.11642859
],
[
-0.05419988,
-0.71972473,
-0.19199199
],
[
-0.06352877,
0.92660652,
0.23385552
],
[
0.90224372,
-0.03064684,
0.17138134
],
[
0.07018297,
0.44541463,
-0.32850618
],
[
0.42193924,
-0.82644598,
-0.11020357
],
[
-0.62846191,
0.06623579,
0.7317119
],
[
0.2620849,
-0.42056148,
0.4080957
],
[
0.22114298,
-0.5533339,
-0.2039784
],
[
-0.12364385,
-1.40407669,
-1.2196396
],
[
-0.16492821,
-0.2860546,
-0.19285146
],
[
-0.11321689,
-0.38302215,
-0.18239465
],
[
-0.17019904,
0.08418512,
-1.34240775
],
[
0.23815855,
-0.20411753,
-0.48146668
],
[
0.30077814,
-0.26874333,
0.02872364
],
[
0.41713896,
0.57294752,
0.48048766
],
[
0.49394487,
-0.12136122,
0.57314317
],
[
-0.43935308,
-0.33725032,
-0.88671063
],
[
-0.83865061,
0.6939601,
0.62426557
],
[
0.06982573,
0.47192489,
0.99051726
],
[
-0.85461377,
-0.13821909,
-0.12362929
],
[
-0.48767514,
0.39200546,
-0.03049938
],
[
-0.31644146,
0.23422935,
-0.04775205
],
[
0.56697091,
-0.14127836,
0.57565214
],
[
0.01927863,
-0.50487537,
0.11018955
],
[
-0.26044958,
0.86224302,
-1.47878653
],
[
0.23462812,
-1.06018952,
-0.48414321
],
[
-0.28042923,
-0.11396242,
0.06964369
],
[
-0.12335247,
-0.55692421,
-0.17417192
],
[
-0.58218888,
-0.69433892,
-0.97648745
],
[
0.16221772,
-0.8363168,
0.5713083
],
[
0.12650228,
-0.89757501,
-0.22205631
],
[
-0.34990502,
0.86997147,
0.38293671
],
[
0.3278825,
-0.42068236,
0.33264235
],
[
-1.08232427,
-0.04801714,
0.43782219
]
] |
[
[
0.023917657499499576,
-0.0031736661638846458,
0.004582900527117716
],
[
-0.0031736661638846458,
0.019332897364669872,
0.0037537098294425446
],
[
0.004582900527117716,
0.0037537098294425446,
0.02403042828747286
]
] | true
| null | null | null | null | null | 3.230717
| 1.042815
| null |
CO_4907113530071909465638303
|
4907113530071909465638303092454266826878904072704600699731492538295079003062500255724225542583178394520081981344940856286022799478853060296898590859939176
|
4187104649465504969589046929150243550591550002662058046943397051246771758862218350926953321761364119157038469632356830295050744201436503850263438020724737
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02658649,
1.48703146,
8.66268201
],
[
1.0458507,
10.3116344,
6.51095983
],
[
1.97964103,
5.62363629,
4.1092162
],
[
2.20503882,
7.06591376,
0.97110659
],
[
10.86099244,
5.27801077,
10.12358345
],
[
9.27254031,
8.53869401,
4.79533756
],
[
7.59029263,
0.29972158,
7.9372198
],
[
5.85681851,
2.43932273,
6.10399306
],
[
9.70684732,
2.44859506,
0.17304292
],
[
9.74292435,
0.58953943,
5.36209666
],
[
1.27690534,
9.97156104,
9.75016393
],
[
6.0102093,
6.43619329,
4.57690563
],
[
4.36436891,
10.46450981,
5.90777928
],
[
6.24870972,
2.77125898,
10.06701387
],
[
5.23317135,
6.45171489,
9.62154362
],
[
11.03966954,
6.02841985,
7.05418212
],
[
7.26506994,
4.94242369,
1.32404579
],
[
3.85767105,
1.07000031,
3.01007776
],
[
8.26947306,
7.9623492,
8.18360242
],
[
10.1605622,
5.98324486,
2.15397699
],
[
2.38820674,
2.11929565,
5.99359531
],
[
4.21659803,
9.65292149,
0.20892032
],
[
0.42889183,
2.76362943,
3.30201401
],
[
9.10213185,
10.68353587,
10.9373237
],
[
2.90843208,
7.61311352,
6.88989445
],
[
3.01399823,
1.22417375,
11.07683942
],
[
2.84570478,
4.16579757,
8.61191486
],
[
3.77954983,
4.23701343,
0.74004243
],
[
7.29194896,
8.21060618,
0.33642672
],
[
7.39864568,
10.99541315,
2.37381515
],
[
3.55120193,
8.46351802,
3.63534447
],
[
8.63618378,
3.81601943,
4.85106105
],
[
0.96140963,
5.24725829,
8.74295052
],
[
7.71752236,
7.24917514,
4.98522979
],
[
5.90023561,
0.22776363,
6.58509837
],
[
10.67385726,
10.10474966,
5.35245057
],
[
3.83014591,
8.28464752,
1.63729224
],
[
0.21296271,
4.85811608,
3.18624287
],
[
10.09485205,
2.19730471,
4.20957031
],
[
3.68187743,
6.07155225,
8.14895541
],
[
9.89393435,
7.70002432,
6.57043691
],
[
7.87235144,
9.70876779,
7.40975499
],
[
1.31544088,
6.38924601,
5.98512873
],
[
8.27294704,
8.8011485,
10.00777572
],
[
9.33976601,
0.97231024,
7.42235096
],
[
1.63325824,
8.83830784,
7.99275976
],
[
3.4597916,
5.98742988,
11.0665821
],
[
2.85305301,
0.14434301,
6.6462315
],
[
9.75142979,
4.61446966,
0.47355553
],
[
1.78944358,
3.76555126,
4.83363552
],
[
2.70085465,
3.31951952,
10.39246655
],
[
4.96048616,
1.46826553,
10.68189467
],
[
8.64076567,
0.76240311,
1.23469335
],
[
5.68612364,
3.81161314,
1.06789087
],
[
8.54825037,
9.56996527,
1.30909282
],
[
10.85383364,
9.81203756,
10.68172269
],
[
2.7973873,
5.08949508,
2.16798145
],
[
2.16441615,
8.65066906,
11.03421414
],
[
6.65154879,
4.29186624,
5.36564666
],
[
10.19612894,
7.45166549,
3.53595734
],
[
8.46538626,
10.65737786,
4.23385078
],
[
1.21317163,
0.71461563,
10.12478631
],
[
3.31507653,
10.77124744,
10.08064524
],
[
9.78193324,
6.19304299,
8.7465378
],
[
9.82869019,
4.79124884,
6.09586898
],
[
8.4072694,
6.7970839,
1.47218579
],
[
6.07689289,
9.89616333,
1.09487185
],
[
6.23113362,
5.87238996,
2.76939549
],
[
5.40961133,
8.39301207,
4.16858951
],
[
2.3547926,
9.07049951,
5.44043971
],
[
10.0369824,
1.05620636,
10.24801772
],
[
6.65464788,
6.20178986,
11.15108639
],
[
4.43346717,
8.85493498,
7.06269435
],
[
0.16843802,
10.82645736,
8.26025714
],
[
5.00415445,
4.33530714,
9.74665857
],
[
1.88702739,
1.46715637,
3.84731879
],
[
1.50821432,
2.66953071,
7.78436852
],
[
0.25444914,
6.44751774,
0.4602049
],
[
3.45544604,
11.22697988,
1.34001298
],
[
5.89753839,
0.81071526,
2.67969637
],
[
4.33704249,
1.76356292,
4.87670391
],
[
6.75902228,
6.81362403,
8.33033642
],
[
7.58790108,
0.07469902,
9.82576569
],
[
3.76915882,
6.53200606,
4.90419064
],
[
0.38049108,
1.01229075,
6.07731899
],
[
1.81481271,
7.41789652,
3.00727505
],
[
8.7506528,
4.48048718,
3.03592386
],
[
10.6864334,
3.34176861,
9.77613376
],
[
3.266624,
2.40833969,
1.51122867
],
[
7.83150252,
3.24661069,
11.17075041
],
[
11.29142939,
2.51299472,
1.4862078
],
[
3.79454483,
10.53971594,
3.90193368
],
[
7.83499882,
2.06190377,
5.50272551
],
[
5.37964421,
8.25298561,
10.45874862
],
[
6.56511372,
2.3164917,
8.08796911
],
[
4.00045874,
3.20959274,
7.02115659
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4049"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3788119997893577621775788
|
3788119997893577621775788139628111146798903801781505605852938206451735153756563604294929758218464806241186840783078357662745700735073091858879260032852426
| 2025-04-16T16:07:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.358428
|
[
[
-0.06181066,
-0.13291331,
0.456606
],
[
-0.55428092,
0.47258201,
0.84045698
],
[
0.96723387,
0.03203241,
0.43610005
],
[
-0.014647,
0.25370326,
-0.17774871
],
[
-1.40615856,
-0.64272626,
0.10877212
],
[
0.99074422,
-0.7823795,
-1.0696741
],
[
-0.3974113,
-0.03902119,
0.55314504
],
[
0.82699031,
0.0895693,
0.24745947
],
[
0.39111105,
-0.06020615,
0.41191788
],
[
-0.98447027,
-0.80017425,
0.9663512
],
[
-0.33885715,
-0.53996335,
0.57999899
],
[
-0.42293172,
-0.02027538,
1.28322493
],
[
1.04524384,
0.02730687,
0.1642334
],
[
1.285277,
-0.25898011,
0.81298913
],
[
0.51781977,
0.32827052,
-0.01112547
],
[
-0.81573011,
-0.31988526,
-0.30615579
],
[
0.45649527,
-0.2101761,
-0.12129577
],
[
-0.70360155,
-0.66674167,
0.17556257
],
[
-0.49786834,
-0.43934986,
0.33265169
],
[
-0.5349811,
0.04822008,
-0.32513589
],
[
-0.80492689,
0.7438882,
-0.62212549
],
[
0.3602814,
-0.17627305,
0.76777667
],
[
0.36610088,
-1.58870599,
-0.92554322
],
[
-0.3281604,
0.48606792,
0.32649536
],
[
-0.63509368,
-0.58857438,
0.135758
],
[
-1.70841578,
-0.69466495,
-1.10132892
],
[
-0.54393118,
-0.68143529,
-0.96495671
],
[
1.28104254,
2.37986385,
-1.87356878
],
[
-0.04839589,
-0.17458409,
1.00388493
],
[
0.20703285,
0.43957876,
-0.79447045
],
[
-0.02159728,
-0.38892741,
-0.19808317
],
[
-0.63389376,
-0.48685223,
0.23584759
],
[
0.45622032,
-0.23067863,
1.12453061
],
[
0.03446549,
-0.29920208,
0.29915775
],
[
0.25095176,
-0.30395172,
-0.20494757
],
[
-1.14177377,
0.00521239,
-0.60526237
],
[
0.17009849,
-0.08401229,
0.0542439
],
[
-0.1265374,
1.33801028,
0.50370463
],
[
0.79780808,
0.7218519,
-0.62711125
],
[
-0.45439073,
0.76047368,
0.47344533
],
[
0.39842651,
-0.02038654,
-0.06421215
],
[
-0.39946586,
1.21186198,
-0.29581562
],
[
0.58380607,
0.12549338,
-1.66162939
],
[
-0.01366968,
0.15326581,
0.06262177
],
[
-0.22644348,
-0.07391755,
0.04349204
],
[
0.56457835,
-0.21259975,
0.2379912
],
[
0.14909579,
-1.12985907,
-0.51311104
],
[
-0.84429976,
1.17589132,
0.32583088
],
[
0.53115663,
0.12001744,
-0.53456509
],
[
-0.12778022,
0.07500874,
0.02871935
],
[
0.76650529,
0.00346832,
0.04125081
],
[
0.23229652,
0.71484306,
-0.68818855
],
[
-0.32598342,
-0.36404997,
0.02346941
],
[
0.16763554,
0.71346673,
0.08360543
],
[
-0.40773019,
0.05485974,
-0.15927378
],
[
-0.29354244,
0.41899922,
-0.06585365
],
[
0.09072083,
0.40069152,
0.98438297
],
[
-0.20847661,
0.90809184,
-0.63802279
],
[
0.18611196,
-0.42234702,
0.2115101
],
[
-0.24977368,
-0.2585888,
-0.46321778
],
[
-0.16504166,
0.07386427,
-0.06563456
],
[
0.81026331,
-0.15584783,
0.17288703
],
[
0.06256065,
0.68299942,
0.24029101
],
[
0.00872751,
0.02545445,
0.96073705
],
[
0.65343899,
0.20435048,
0.50359166
],
[
0.11187391,
0.04527098,
0.50448219
],
[
0.31982161,
-0.55861852,
0.98366252
],
[
0.22467783,
-0.63578255,
-1.82083718
],
[
-1.0036151,
0.91363972,
-0.41294972
],
[
0.38079778,
-0.53154002,
-0.61980219
],
[
-0.22965843,
-0.22041954,
-0.26100176
],
[
-0.6888215,
-0.00698507,
-0.1591394
],
[
0.51486589,
0.60582467,
-0.13552504
],
[
0.18328337,
0.19641088,
-0.69580178
],
[
-0.88579909,
-1.27464373,
0.16663104
],
[
-0.66305548,
0.21042316,
-0.06458061
],
[
0.12888552,
-0.54460028,
-0.46462771
],
[
-0.04464801,
0.55284588,
0.30778806
],
[
0.48360617,
-0.64928925,
0.32143969
],
[
0.81725477,
-0.83987108,
0.02927592
],
[
0.35186353,
-0.09858502,
-0.23342793
],
[
0.22113614,
0.00784828,
0.47307724
],
[
0.56000163,
0.68914211,
-0.68332415
],
[
-0.23857878,
-0.09289808,
-0.60563476
],
[
0.41981165,
0.43803582,
-0.03106714
],
[
0.40044747,
0.20553234,
-0.08243627
],
[
-0.1549552,
0.75366226,
-0.69296953
],
[
-0.02102999,
0.80494284,
0.96316779
],
[
-0.57280244,
-1.78034802,
1.21179958
],
[
-0.62380767,
-0.11694931,
-0.4481198
],
[
0.16354392,
0.3352333,
0.48740168
],
[
0.6902314,
-0.01078453,
0.54394865
],
[
-0.64926554,
0.15499276,
0.49150082
],
[
0.4097291,
-0.101468,
-0.26759397
],
[
0.16699287,
-0.38124604,
-0.20323428
],
[
0.07689032,
-0.02117381,
0.21514088
]
] |
[
[
0.04000603210524641,
-0.0029816344078311997,
0.00019969761501091056
],
[
-0.0029816344078311997,
0.030987550595520462,
0.008992820830705758
],
[
0.00019969761501091056,
0.008992820830705758,
0.03363275440450117
]
] | true
| null | null | null | null | null | 3.288629
| 0.914763
| null |
CO_2849123783487710931896466
|
284912378348771093189646633221884920521974612788425665127489236316821454913149163324471165425536909565140006628423828495359600634850158383412882861508580
|
1836277164145284056574778646501946809449469899719744073163416209553985445989297073421041396190431421418427370208471672813724157428050483967907769951495360
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24611912,
1.40978704,
8.48694662
],
[
1.04241535,
10.2475693,
6.50189335
],
[
1.68979372,
5.66274601,
4.13024396
],
[
2.29879811,
7.06510064,
1.02461821
],
[
0.05288476,
5.03746503,
10.15659244
],
[
9.20720358,
8.62760946,
4.8204187
],
[
7.48245423,
0.38478022,
8.10211111
],
[
5.78558849,
2.66511943,
6.24053409
],
[
9.66414964,
2.41773087,
0.05926681
],
[
9.7448378,
0.72134811,
5.36103021
],
[
1.46212061,
9.91834138,
9.71397214
],
[
5.97305268,
6.52105933,
4.5241609
],
[
4.43146637,
10.6369338,
5.91395706
],
[
6.01801559,
2.69361235,
10.06780014
],
[
5.25021315,
6.4806032,
9.60309696
],
[
10.85835288,
6.00098421,
7.03445284
],
[
7.1420531,
4.89701666,
1.26220388
],
[
3.96147965,
1.10525357,
3.00720243
],
[
8.47659039,
7.90286113,
8.29143097
],
[
10.17995952,
5.94537617,
1.99904685
],
[
2.46265979,
2.08345642,
6.06879543
],
[
4.20326054,
9.62537357,
0.11761921
],
[
0.59865269,
2.7352727,
3.24290921
],
[
9.62520952,
10.33664801,
11.20702084
],
[
2.94624004,
7.57892524,
6.79571359
],
[
2.69490584,
1.21818948,
11.27806845
],
[
2.9419424,
4.27022023,
8.63975904
],
[
3.52304347,
4.14963653,
0.7433084
],
[
7.29308599,
8.20405351,
0.28065202
],
[
7.44879186,
11.04465036,
2.29958325
],
[
3.43828369,
8.53995589,
3.72957745
],
[
8.58013807,
3.79889764,
4.70180396
],
[
1.00649399,
5.21365427,
8.26084843
],
[
7.58475894,
7.55989522,
4.946808
],
[
5.92525534,
0.4399727,
6.77152058
],
[
10.69958655,
10.10804746,
5.47129235
],
[
3.5349157,
8.60781152,
1.73993582
],
[
0.18835424,
4.68661216,
3.05439182
],
[
10.27899917,
2.28237921,
4.2931611
],
[
3.70094778,
6.13449572,
8.05947076
],
[
9.69200232,
7.71576322,
6.64920041
],
[
7.98988069,
9.75720095,
7.86567108
],
[
1.16560281,
6.51279601,
6.03235155
],
[
8.62071497,
8.74683905,
10.22455694
],
[
9.34190061,
1.04249432,
7.35474753
],
[
1.6518446,
8.77452859,
7.91252286
],
[
3.81458851,
6.21573552,
0.04557289
],
[
2.8567137,
0.01575782,
6.72919803
],
[
10.01893386,
4.48435758,
0.41079174
],
[
1.8513734,
3.75774033,
4.90596938
],
[
1.9624652,
4.18290655,
10.52146177
],
[
4.05699241,
2.24561584,
10.43881054
],
[
8.80109514,
0.70339485,
1.20649161
],
[
5.4685123,
3.70867046,
0.83744258
],
[
8.61011255,
9.43504606,
1.42168816
],
[
0.07178324,
9.60896329,
11.1401894
],
[
2.6702933,
5.18569283,
2.17019649
],
[
2.48956407,
8.40185399,
10.81175262
],
[
6.60546539,
4.35334424,
5.31198549
],
[
10.15031802,
7.38813968,
3.60000658
],
[
8.5046495,
10.59212769,
4.1100061
],
[
1.06466376,
0.81052697,
10.14148369
],
[
3.269569,
10.77417601,
10.08078369
],
[
10.03010774,
6.31238135,
8.84595178
],
[
9.73219538,
4.76330008,
5.93927917
],
[
8.44957032,
6.68982081,
1.27299449
],
[
6.17889476,
10.01635865,
0.88790667
],
[
6.16562468,
5.66585473,
2.87462685
],
[
5.38818816,
8.21604017,
3.8127913
],
[
2.23682773,
9.09636216,
5.3753903
],
[
9.70675261,
0.72795221,
10.09448939
],
[
6.72910716,
6.18631018,
11.04922931
],
[
4.46794752,
8.83395503,
6.74181382
],
[
0.10922718,
10.64698889,
8.35493311
],
[
5.02070817,
4.49890892,
9.47886537
],
[
2.03717985,
1.40465396,
3.96995767
],
[
1.69656664,
2.65512213,
7.97460494
],
[
0.41728833,
6.31514156,
0.47202037
],
[
3.46413093,
0.01406575,
1.29161755
],
[
5.90109779,
1.05877635,
2.67744281
],
[
4.33937264,
1.67362215,
5.07954253
],
[
6.7476618,
6.98207327,
8.27839326
],
[
6.54153965,
0.68839588,
9.84231896
],
[
3.66809231,
6.63758467,
5.00785819
],
[
0.4109346,
0.9992399,
6.33604674
],
[
1.72171643,
7.39132385,
3.06645746
],
[
8.69477568,
4.39963463,
2.80803572
],
[
10.64707692,
3.08617325,
9.55041194
],
[
2.91646054,
2.51995571,
1.60207354
],
[
7.76390622,
3.20078231,
11.25198749
],
[
11.2233184,
2.15432186,
1.43718631
],
[
3.86692605,
10.57236374,
3.9209552
],
[
7.97140605,
1.95497342,
5.21937275
],
[
5.42798174,
8.34357455,
10.50239447
],
[
6.60340421,
2.67194062,
8.08567782
],
[
3.9729779,
3.30681955,
6.99837513
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3244"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3986852882817074984852200
|
3986852882817074984852200930434308139444026075700548732854212939668129094852012989498922897855772976460290884441339761163463926596337537317356100976969263
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.213323
|
[
[
-0.02878631,
1.35461077,
-0.45341375
],
[
0.63591233,
-0.12866759,
-0.83894944
],
[
-0.85053653,
-0.76126614,
0.11412711
],
[
1.28872659,
0.15953315,
-0.71997377
],
[
-1.09533316,
0.18888361,
0.24222966
],
[
-0.15492959,
0.06504764,
0.04854043
],
[
-0.64228866,
0.42855032,
-0.44692722
],
[
-0.47533231,
-1.27094126,
-0.43356178
],
[
1.20266284,
-0.02877347,
0.61193342
],
[
-0.08283619,
-0.4882668,
-0.20332332
],
[
0.3307861,
-2.10477757,
0.79835497
],
[
0.59513765,
1.6421905,
-0.66321159
],
[
-0.122107,
1.05084168,
0.6695322
],
[
-1.06903654,
-1.13185415,
-0.90633315
],
[
-0.33856218,
-0.63419171,
0.2619966
],
[
0.57140608,
-0.13045799,
0.30066819
],
[
-0.5492287,
-0.10036691,
-0.61332294
],
[
0.31004394,
0.78783861,
1.35510693
],
[
0.6255268,
-1.34376291,
0.66323788
],
[
0.21298221,
-0.17815361,
-0.61330168
],
[
-0.11991959,
-0.76890597,
0.39086144
],
[
-0.89892416,
-0.56418319,
0.64762166
],
[
0.86512046,
-0.24900462,
-0.62512562
],
[
-0.32690258,
-0.29973466,
-0.78586089
],
[
-0.06728258,
-0.54532321,
-0.10449393
],
[
0.48074395,
1.16295318,
0.6363137
],
[
-0.02622834,
-0.47389281,
-0.88447362
],
[
0.30468513,
0.58352819,
-0.25309484
],
[
0.67035294,
-0.91767037,
-1.82138066
],
[
0.11871641,
1.32460717,
-0.22855846
],
[
1.33239664,
-0.79785678,
-0.09080545
],
[
-0.75245698,
-0.47293612,
-0.92160607
],
[
1.29638726,
0.43712893,
-0.26695299
],
[
-0.39033671,
0.39235372,
-0.0960777
],
[
0.42206261,
-0.17154198,
0.62982267
],
[
-0.91321138,
-0.94181285,
-0.47986772
],
[
0.34397361,
0.43571541,
-1.35687371
],
[
0.49575997,
0.2477362,
0.30022554
],
[
-0.47120326,
0.10271381,
0.37227732
],
[
-0.28990887,
-0.1186376,
0.08128644
],
[
-0.22299153,
1.43068325,
-0.84459095
],
[
-0.23309765,
0.49124752,
-0.41385095
],
[
-0.63633964,
0.14811614,
0.34621666
],
[
-0.12595012,
0.43330946,
1.67326013
],
[
0.1914854,
0.12471279,
1.10323182
],
[
0.37216685,
-0.42420174,
-0.73869989
],
[
-0.24186802,
0.29358709,
0.61888215
],
[
0.62890083,
0.7981571,
0.08523122
],
[
0.16583086,
0.17972995,
1.05238028
],
[
-0.55906422,
0.69056766,
-0.99059476
],
[
-0.4586343,
-0.09041926,
0.07962858
],
[
0.69894526,
0.39980997,
-0.03822043
],
[
0.39550854,
-1.07678287,
0.08456719
],
[
-0.57724523,
-0.54399157,
-0.53097701
],
[
0.24679934,
0.92022084,
-0.94103081
],
[
-0.54761223,
0.86868211,
0.03536174
],
[
0.0272815,
-0.25628307,
-0.49209554
],
[
0.03823831,
-0.14654704,
0.41957649
],
[
0.14437947,
-0.09059947,
0.19170516
],
[
0.19818376,
0.4817172,
0.68688018
],
[
0.44938949,
-0.60871324,
0.64371332
],
[
-0.54422848,
-0.0621495,
-0.25330371
],
[
0.8686877,
-0.13362514,
0.7951359
],
[
0.26520704,
-0.24150931,
1.3459923
],
[
-0.08648929,
0.2965,
-0.02572883
],
[
-0.26837708,
-0.82514434,
0.53622808
],
[
-0.78916895,
0.63186951,
0.48379944
],
[
-0.07953014,
-0.08154703,
-0.24060372
],
[
-0.83908827,
-0.44647513,
0.38438968
],
[
0.12580454,
0.05356878,
0.78931282
],
[
0.28379821,
-0.92126837,
-0.6200757
],
[
-0.55190826,
0.3753931,
-0.75308365
],
[
0.06306292,
-0.72134787,
0.19890185
],
[
-0.33261793,
0.69695303,
0.99210906
],
[
0.63183344,
-0.74950695,
0.62176106
],
[
-0.27063755,
0.17411772,
0.04008201
],
[
1.17089168,
-0.04870621,
0.34883612
],
[
0.181941,
-0.64117378,
0.33852374
],
[
-0.63043653,
-0.24528144,
-1.19429648
],
[
-0.52907033,
0.32982051,
0.26820669
],
[
0.26386115,
-0.36242151,
0.09804832
],
[
0.05984896,
0.46621656,
-0.11445842
],
[
-0.39203753,
0.66322534,
0.56643187
],
[
0.28739219,
0.51652865,
0.06985152
],
[
-0.35608469,
-0.55327355,
0.05405586
],
[
-0.16910913,
0.18922685,
0.1932784
],
[
0.16328507,
0.02723523,
-0.3965705
],
[
-0.1398811,
0.07111377,
0.1990593
],
[
0.11976088,
-0.56830413,
0.09900087
],
[
-0.47971618,
0.52862235,
0.40784507
],
[
-0.45367084,
-0.20221433,
-0.56302246
],
[
-0.09139665,
0.54149848,
-1.07553761
],
[
-0.2376939,
0.81659307,
0.07438568
],
[
0.53202365,
0.52108378,
-0.0246978
],
[
0.16620481,
0.07503101,
-0.13978212
],
[
-0.39239258,
0.12652923,
0.18808944
]
] |
[
[
0.03800285801174512,
-0.0011159990832391505,
-0.0013867307830834627
],
[
-0.0011159990832391505,
0.029123697340372526,
0.0032577151059624302
],
[
-0.0013867307830834627,
0.0032577151059624302,
0.03295806005060388
]
] | true
| null | null | null | null | null | 2.275276
| 0.96223
| null |
CO_3494770881508215431146970
|
3494770881508215431146970489234209837285379823032843220232367381346430673076335633240128665827751114636414813790710275653485034519803469416393201210801097
|
3171965340443656951781740100074058328284979095521635042071154143875751441271831506879169671938629883849892854177251858456567572033538479826708145021314141
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20031306,
1.4135642,
8.4068817
],
[
0.97375759,
10.33774686,
6.40631488
],
[
2.1209535,
5.64900587,
4.05810599
],
[
2.1891983,
7.09971026,
1.01032156
],
[
11.14748688,
5.04410924,
10.1439686
],
[
9.23256908,
8.50045009,
4.75907371
],
[
7.58186775,
0.4026868,
8.15555884
],
[
5.83510984,
2.80651371,
6.41014688
],
[
9.64430877,
2.33691695,
0.039977
],
[
9.68949679,
0.7630174,
5.29878871
],
[
1.33827616,
10.11263627,
9.67641989
],
[
5.96621223,
6.37062498,
4.5536967
],
[
4.54747587,
10.81126307,
5.93787567
],
[
6.13417362,
2.75139533,
10.21562574
],
[
5.2187843,
6.45986729,
9.6064479
],
[
10.89965204,
5.95291236,
6.99440515
],
[
7.40173559,
4.88931177,
1.32247347
],
[
3.90902383,
0.99743239,
2.94906427
],
[
8.34510574,
7.9425763,
8.22490623
],
[
10.25403904,
5.93866092,
2.07326889
],
[
2.42944562,
2.16548736,
5.94834633
],
[
4.16968383,
9.60492509,
0.11124294
],
[
0.66004084,
2.7300568,
3.15264135
],
[
9.44991293,
10.32061341,
11.28473714
],
[
2.81115565,
7.70685525,
6.81854853
],
[
2.65427456,
1.17962641,
11.23437151
],
[
2.79688982,
4.3241379,
8.62771097
],
[
3.66681343,
4.18063396,
0.58964615
],
[
7.23238418,
8.07400805,
0.48527289
],
[
7.3966007,
10.80392005,
2.34776047
],
[
3.48237684,
8.55571768,
3.78193731
],
[
8.69628772,
3.81048313,
4.84338086
],
[
0.86154394,
5.21324222,
8.42819554
],
[
7.72956669,
7.2521436,
5.0794622
],
[
6.04984064,
0.60870495,
6.75058414
],
[
10.60421451,
10.21454139,
5.37175476
],
[
3.54954906,
8.51729951,
1.81129761
],
[
0.31136178,
4.75044104,
3.04114622
],
[
10.34381066,
2.30655851,
4.16246407
],
[
3.61146257,
6.34274602,
8.14128643
],
[
9.79283431,
7.60584765,
6.65080977
],
[
7.90586391,
9.79595503,
7.77762087
],
[
1.36348645,
6.37814021,
5.9597144
],
[
8.42301668,
8.72283071,
10.14813187
],
[
9.33852679,
1.06185867,
7.25574673
],
[
1.72532784,
8.91339659,
7.99178598
],
[
3.55657055,
6.12515168,
11.12983589
],
[
2.76273825,
0.03204144,
6.60027011
],
[
9.8157856,
4.50503424,
0.27179763
],
[
2.0095541,
3.74114027,
4.87622988
],
[
2.09428124,
3.93604549,
10.47986611
],
[
4.1794294,
2.13444054,
10.60734497
],
[
8.65382717,
0.62728201,
1.187241
],
[
5.64088508,
3.88785955,
0.85224883
],
[
8.61278814,
9.23953313,
1.54265072
],
[
11.24334179,
9.65261061,
11.02996193
],
[
2.97016692,
5.27794427,
2.19532509
],
[
2.38232557,
8.64575849,
10.88279967
],
[
6.70389155,
4.39483691,
5.42497703
],
[
10.09098221,
7.36798089,
3.44214753
],
[
8.3643585,
10.53373031,
4.10663998
],
[
1.07845782,
0.84406108,
10.03273348
],
[
3.20930123,
10.88205272,
10.05303796
],
[
9.88883877,
6.23329666,
8.75631826
],
[
9.97402363,
4.46438936,
6.14585462
],
[
8.55661634,
6.70978756,
1.25508983
],
[
6.16261295,
9.66359189,
1.06620582
],
[
6.32890652,
5.6030037,
2.85043611
],
[
5.49884094,
8.18192474,
3.7877616
],
[
1.99285752,
8.94374438,
5.22755813
],
[
9.57055395,
0.72432313,
10.07720944
],
[
6.63097376,
6.13674792,
11.21045324
],
[
4.3852316,
8.96467199,
6.48901449
],
[
0.05829065,
10.67136555,
8.14978088
],
[
4.71628562,
4.44082367,
9.54992533
],
[
2.00030579,
1.31408258,
3.90810047
],
[
1.44429696,
2.72108243,
7.77612004
],
[
0.3099073,
6.44831795,
0.41318669
],
[
3.49333432,
11.2459843,
1.34198069
],
[
5.89673048,
0.72156835,
2.64077642
],
[
4.38012345,
1.78322343,
5.03147147
],
[
6.75427021,
6.82503311,
8.34388339
],
[
6.69925187,
0.72786396,
9.83828949
],
[
3.79291394,
6.5016313,
4.89652598
],
[
0.40536432,
1.10128358,
6.21046886
],
[
1.74423867,
7.34762328,
3.02894225
],
[
8.82084017,
4.55123558,
2.95771212
],
[
10.64808502,
3.06436829,
9.63573048
],
[
2.89978945,
2.50482577,
1.64667764
],
[
7.80913787,
3.06241247,
11.23657828
],
[
11.24578524,
2.21506242,
1.41111509
],
[
3.97194385,
10.51368086,
4.08447167
],
[
7.99327876,
1.98111704,
5.22872348
],
[
5.27562409,
8.26115954,
10.46261483
],
[
6.67426466,
2.78261753,
8.21623413
],
[
3.97780247,
3.3074582,
7.08631432
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2026"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3157076145381122948050958
|
3157076145381122948050958633622161567673722776849464856071866227780340378814760770892399754892626405288449799156486141456829921971465724232173248682543108
| 2025-04-16T16:44:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.769561
|
[
[
0.97103457,
0.40625658,
0.11990562
],
[
-1.58949966,
0.77313818,
-0.2963733
],
[
-0.59600576,
-1.03948435,
-0.30416604
],
[
0.01309385,
1.40529082,
-0.04261592
],
[
-0.95086069,
-0.64578244,
0.37130513
],
[
0.90297422,
1.68560997,
0.90716674
],
[
-0.74857525,
-0.38057263,
1.20449162
],
[
0.21191117,
-0.75819729,
-1.2772399
],
[
0.06557156,
1.89559757,
1.06331045
],
[
-0.38227167,
0.32162153,
-0.25734904
],
[
-0.35044953,
-0.5576984,
-0.42373419
],
[
0.10591456,
-0.43973522,
0.32307631
],
[
0.11510074,
2.14513478,
-0.28102229
],
[
0.19946553,
-1.35192254,
0.26636457
],
[
0.1033558,
-0.73031546,
0.02570241
],
[
-0.87077017,
1.01627071,
0.58243724
],
[
-0.54992817,
-0.71423243,
0.84513992
],
[
-0.66384357,
1.51259187,
-0.81133156
],
[
0.00987444,
0.68011351,
-0.76385823
],
[
-1.02350085,
0.25446002,
0.7422311
],
[
0.40761056,
-0.24533779,
-1.14041951
],
[
-0.5722258,
-0.0962739,
-0.67341981
],
[
-0.19719127,
1.05199677,
0.37645238
],
[
-0.75454703,
-0.55789109,
0.68144646
],
[
0.07658211,
-0.20419528,
0.58729624
],
[
1.03028209,
0.1395297,
0.93637085
],
[
-0.00444294,
0.32068243,
-0.18294776
],
[
1.31954867,
-0.77015324,
1.29499852
],
[
0.92317825,
0.22875653,
0.39048662
],
[
0.11610257,
-1.32415515,
-0.06837019
],
[
0.78358369,
0.2709588,
-1.13977494
],
[
-1.01783081,
0.39281505,
-1.82265961
],
[
0.88484989,
-0.00887015,
-0.59954992
],
[
-1.45199988,
-1.33130034,
-0.29305617
],
[
0.18424443,
-0.32605077,
-0.09370376
],
[
0.80977915,
-1.13081298,
0.27011437
],
[
-0.22070374,
0.51436058,
-0.52234296
],
[
0.53233422,
0.45029221,
0.03646484
],
[
0.08431754,
-0.41827726,
-0.19091565
],
[
-0.86502417,
0.98430092,
-0.79828415
],
[
0.76697073,
-0.75325017,
-0.41700884
],
[
-0.19942963,
-0.26003927,
1.08368322
],
[
0.28299177,
0.43348769,
-0.03460559
],
[
0.36457363,
0.65115679,
-0.73030422
],
[
0.25298646,
0.54508296,
-0.39946161
],
[
0.1778119,
0.55501598,
0.32644788
],
[
-0.35301607,
1.06260043,
-0.75869099
],
[
-0.16819439,
-0.07031548,
0.14790586
],
[
1.01458789,
0.16544803,
-0.13332947
],
[
0.11453685,
0.68383392,
-0.25857837
],
[
-0.5885771,
-0.14353108,
0.53654723
],
[
0.30963953,
0.09733443,
-0.197353
],
[
0.6202556,
0.00544345,
-0.32939059
],
[
0.73657734,
-0.27311607,
-0.69940094
],
[
-0.06342367,
0.15102634,
0.18812501
],
[
0.29026833,
0.16156604,
-0.42652225
],
[
-0.04025119,
-0.31145041,
-0.5451255
],
[
-0.3775593,
-0.63391287,
0.57869663
],
[
-0.13518521,
0.44734625,
0.19144485
],
[
0.02556999,
-0.87701762,
-1.19963387
],
[
0.21339924,
0.09640499,
-0.43901031
],
[
0.26793929,
-0.5852593,
0.30612249
],
[
-0.17987588,
0.00959893,
-0.2055413
],
[
0.24731358,
-0.55806338,
0.19711573
],
[
1.03368139,
0.75286647,
0.73700328
],
[
-0.26325432,
0.62188234,
0.44729978
],
[
-0.24438155,
-0.09869986,
0.26417228
],
[
0.45056972,
0.34477834,
0.13549754
],
[
-0.31773829,
-0.63058887,
-0.34037839
],
[
-0.27606718,
-0.50271744,
0.25221127
],
[
0.63280624,
0.23645523,
-0.83026139
],
[
-1.03914959,
0.10505308,
-0.52028489
],
[
-0.76925129,
-1.54225852,
1.09950491
],
[
0.5645468,
-0.55854348,
0.72186908
],
[
0.54316636,
0.51824857,
0.17906588
],
[
0.63955362,
-0.63366698,
0.17225925
],
[
0.08023994,
-0.22775062,
-0.5687566
],
[
-0.05815828,
-1.01369035,
-0.50071246
],
[
-0.04976423,
-0.69546878,
-0.09454263
],
[
-0.2861581,
0.27955149,
0.48977933
],
[
0.28489831,
0.63875579,
1.01443549
],
[
0.39136329,
-0.04892398,
0.38531631
],
[
0.49797347,
-0.01416872,
-1.34739987
],
[
-0.21438759,
0.30127264,
0.22263286
],
[
-0.05323455,
0.39287567,
0.67534929
],
[
-0.13629244,
-0.89892014,
0.6197862
],
[
0.07563427,
0.05835599,
0.81932315
],
[
-0.65466355,
-0.97435803,
0.08545437
],
[
-0.18128673,
0.06805225,
-0.77946517
],
[
-0.41632099,
-0.17672725,
0.03893861
],
[
-0.20375381,
-0.71747986,
-0.88038339
],
[
0.18470936,
-0.4301026,
0.29614502
],
[
0.28579433,
-0.64622623,
0.13146522
],
[
-0.40356591,
0.46074297,
0.31176679
],
[
0.19817712,
0.78437229,
0.19090898
],
[
-0.95507629,
0.30032031,
0.80041825
]
] |
[
[
0.030779963538212184,
-0.003451832287528035,
0.008740898305585863
],
[
-0.003451832287528035,
0.02233458100401711,
0.0030186342798992367
],
[
0.008740898305585863,
0.0030186342798992367,
0.028342070400032643
]
] | true
| null | null | null | null | null | 2.174447
| 1.00903
| null |
CO_2218054719582730380345232
|
221805471958273038034523278916373608418388686200865621590239668001049807516954838052460964946820756251694100240882653255542157842229459965578451049951321
|
10478416930139978151379375101567141406166110276956996251528416763028766964907899567165788965898626534529286938168427974574416672638061079595932888061042221
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17246367,
1.56113205,
8.67705717
],
[
1.20871605,
10.31436663,
6.43620178
],
[
1.91176183,
5.67015407,
4.12385025
],
[
2.36980743,
7.03089865,
1.00316253
],
[
10.87117623,
5.45997673,
10.22326016
],
[
9.19960519,
8.60379565,
4.87913636
],
[
7.55108253,
0.18827029,
7.79748667
],
[
5.75774283,
2.52562626,
6.26540665
],
[
9.66567653,
2.47745256,
0.17751503
],
[
9.79606425,
0.61065907,
5.45018199
],
[
1.41456154,
10.08378036,
9.7881032
],
[
5.99998189,
6.54291471,
4.446811
],
[
4.62498518,
10.14498984,
5.86366847
],
[
6.12526531,
2.9780302,
10.03290818
],
[
5.27712117,
6.49246218,
9.56011173
],
[
10.85280072,
5.88287795,
7.0365709
],
[
7.47975859,
5.00989909,
1.16019702
],
[
3.93820184,
0.90565894,
3.03960019
],
[
8.27815648,
7.84417292,
8.22326831
],
[
10.34242449,
6.1926698,
2.10117777
],
[
2.37609001,
2.04217279,
5.94441656
],
[
4.2615061,
9.63720117,
0.34105303
],
[
0.48392603,
2.74348333,
3.36112515
],
[
9.16331754,
10.53475246,
10.836639
],
[
2.85558675,
7.56064184,
6.97923034
],
[
2.93565201,
1.26629555,
11.07461657
],
[
2.88638036,
4.12528808,
8.54355971
],
[
3.62183171,
4.16815491,
0.73813839
],
[
7.19223599,
8.12169662,
0.39558782
],
[
7.50899064,
11.10650517,
2.30537797
],
[
3.38524338,
8.45206917,
3.74134126
],
[
8.5099472,
3.70536812,
4.86805572
],
[
0.813975,
5.39524341,
8.66595274
],
[
7.66575458,
7.4875864,
4.92940377
],
[
5.85679358,
0.24681609,
6.56536615
],
[
10.65808709,
10.14705341,
5.46441191
],
[
3.92905787,
8.16788006,
1.80727788
],
[
0.09391224,
4.88043586,
3.23780468
],
[
10.08903274,
2.33354346,
4.352381
],
[
3.61638798,
6.09111442,
8.23881042
],
[
9.73968319,
7.61535451,
6.70218883
],
[
8.06140879,
9.64279514,
7.11582927
],
[
1.21893452,
6.31268249,
6.0205065
],
[
8.32643215,
8.53954928,
10.12894607
],
[
9.44116787,
0.89054793,
7.46481004
],
[
1.59053235,
8.7344614,
7.96504734
],
[
3.58421285,
5.95230192,
11.14424969
],
[
2.94200925,
0.04598416,
6.44206392
],
[
9.63922474,
4.81868935,
0.52183222
],
[
1.78203372,
3.73824115,
4.90020072
],
[
2.72336885,
3.3503308,
10.35534721
],
[
4.81770255,
1.72522531,
10.64896431
],
[
8.59794631,
0.89988733,
1.1159881
],
[
5.54686884,
4.10412448,
0.88133746
],
[
8.55275681,
9.58891678,
1.1677893
],
[
11.01496387,
9.8044795,
10.70225296
],
[
2.74531929,
5.26014112,
2.2466764
],
[
2.42904818,
8.65946884,
11.00664504
],
[
6.51912016,
4.31408995,
5.3232755
],
[
10.25061706,
7.58249246,
3.6609616
],
[
8.46732112,
10.65574686,
4.14972592
],
[
1.17249774,
0.94052518,
10.11699396
],
[
3.360092,
10.80476478,
10.12836724
],
[
9.70421048,
6.36049784,
8.86619179
],
[
9.65146508,
4.5710802,
6.1784
],
[
8.50314958,
6.83497332,
1.4021482
],
[
6.12988777,
9.78734038,
1.19149593
],
[
6.1312557,
6.12991507,
2.61481226
],
[
5.28395697,
8.57808199,
4.62774382
],
[
2.3850595,
8.93434731,
5.45090584
],
[
9.8702139,
1.02298868,
10.19157356
],
[
6.9009564,
6.16047608,
10.87158466
],
[
4.40420826,
8.8410224,
7.21066645
],
[
0.38629929,
10.99512877,
8.13347414
],
[
4.92778239,
4.34160626,
9.32560781
],
[
1.89339811,
1.45247746,
3.79071635
],
[
1.47298588,
2.71574281,
7.83676634
],
[
0.33533081,
6.65600074,
0.5768918
],
[
3.37865083,
11.23716685,
1.28099564
],
[
5.89995679,
0.79940214,
2.60413212
],
[
4.3439508,
1.81043169,
4.83873733
],
[
6.55248173,
6.92790295,
8.0796769
],
[
7.50954919,
11.12051768,
9.7368814
],
[
3.74058184,
6.50806955,
4.75365388
],
[
0.49162582,
0.9753529,
5.88155398
],
[
1.71604146,
7.51968902,
2.97574978
],
[
8.46027165,
4.39188579,
2.90355834
],
[
10.80264355,
3.47048749,
9.87593045
],
[
3.18676256,
2.38379206,
1.63512977
],
[
7.83739264,
3.32098681,
11.08200525
],
[
11.1260363,
2.60361968,
1.57053297
],
[
3.71411669,
10.45119124,
3.89378671
],
[
7.74758204,
2.00658361,
5.58420707
],
[
5.3979386,
8.24060253,
10.52187881
],
[
6.5359092,
2.12017335,
8.18389246
],
[
3.95220868,
3.15632323,
7.00747786
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4183"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3159592594970778547082250
|
3159592594970778547082250235736943874363372784117527098068855370051310802803306563204408358399146208024569748494099337899181823025053769641798070278278998
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.580579
|
[
[
-0.92690052,
1.44344626,
-0.24346825
],
[
0.65415683,
0.44320735,
-0.37566355
],
[
0.35067337,
-0.08501738,
-0.90332643
],
[
0.15574246,
1.00150658,
0.26181613
],
[
-0.62466091,
-1.020836,
-0.69722143
],
[
0.9482769,
-0.55248952,
-0.9190924
],
[
-0.48514473,
1.04340619,
-0.44813842
],
[
-0.87716104,
-0.65414126,
0.46137341
],
[
0.1454512,
0.54890538,
-0.21553265
],
[
-0.19664731,
1.09716046,
0.07315112
],
[
-0.92351478,
0.59970101,
1.41057997
],
[
0.83764586,
-0.86154478,
0.24267411
],
[
0.15981863,
0.28446726,
-0.24803095
],
[
0.7398849,
0.18667787,
0.67034334
],
[
0.19445398,
0.62948774,
0.05901858
],
[
0.70744845,
0.61795017,
-0.18144262
],
[
-0.88079241,
0.32100963,
0.23716244
],
[
-0.54862505,
-0.01993457,
1.14793897
],
[
-0.22838003,
-2.89641422,
0.71719696
],
[
1.86282177,
-0.57155691,
1.35919504
],
[
1.04741973,
-0.37211444,
-0.20263419
],
[
-2.25622854,
-0.5601081,
1.60514222
],
[
-0.86648866,
0.07995262,
-0.62965096
],
[
1.70611891,
-1.32228236,
-0.39276934
],
[
-0.20892656,
1.43373264,
-1.41930233
],
[
-0.94229046,
-0.69194206,
0.28170987
],
[
-0.26978837,
0.70103411,
0.38731993
],
[
-0.06709167,
0.3966855,
0.3224214
],
[
-1.01769698,
-0.16997157,
-1.29664919
],
[
0.18821294,
-0.0129622,
1.18849672
],
[
-1.22687443,
1.04585928,
-0.65412708
],
[
-0.81206977,
-0.98729193,
-0.15110091
],
[
0.49525421,
0.1441711,
-0.29898148
],
[
-1.28522664,
-0.56807622,
-0.54045733
],
[
-0.00251536,
-0.38867648,
0.93690937
],
[
-0.07056093,
-1.01596814,
0.14464991
],
[
0.36159131,
0.25662278,
0.02328313
],
[
-0.30169692,
0.20488063,
-0.2888851
],
[
0.36616721,
-0.24892111,
0.30318793
],
[
-0.12332118,
-0.61312683,
0.36605697
],
[
-0.24011011,
0.38302371,
1.18378448
],
[
-0.17915678,
1.77486888,
-0.58939907
],
[
0.02588211,
-0.87451829,
0.99596895
],
[
-0.0948143,
0.29145094,
-0.0613498
],
[
-0.0761401,
-0.42046518,
-0.48754286
],
[
-0.06432291,
-0.45299069,
0.25142331
],
[
0.49067048,
-0.28402909,
-0.40606394
],
[
-0.14361622,
-0.27693541,
-0.21824215
],
[
-0.17980862,
0.57816338,
-0.49505054
],
[
-0.22543665,
0.59894118,
0.04285526
],
[
0.85904311,
-0.13053026,
-0.16317358
],
[
-0.04724167,
-0.58932681,
-1.17638024
],
[
-0.51483795,
-0.65795638,
0.38565522
],
[
0.84356344,
0.91163296,
0.50979404
],
[
1.05356199,
-0.07825559,
0.98044808
],
[
-0.3209524,
0.64151048,
-0.29085888
],
[
-0.53909265,
-0.14895026,
0.48621922
],
[
-0.23494654,
0.78610705,
-1.18000236
],
[
0.67927617,
0.08028482,
-0.35077908
],
[
-0.98702256,
0.10707455,
0.17224869
],
[
0.22626875,
0.08050435,
-0.34136196
],
[
0.42537984,
-0.08951901,
0.18071219
],
[
-0.19562602,
-0.4486795,
-0.01520663
],
[
0.03514258,
0.33510293,
-0.38217002
],
[
-0.25889089,
-0.45293445,
-0.11099161
],
[
-1.06098166,
0.0966657,
-0.38920477
],
[
0.60997485,
0.25137205,
0.54511223
],
[
0.65823847,
-0.40933455,
0.09687232
],
[
0.04227226,
0.44265787,
0.17284127
],
[
-0.57098237,
0.20131918,
0.15475819
],
[
0.270559,
-0.70292144,
-0.70053754
],
[
0.14348319,
-0.00288472,
0.76067176
],
[
0.1663318,
0.58234147,
-0.17967354
],
[
-0.11511491,
-0.7596076,
-1.15843539
],
[
-0.02865931,
0.08098843,
0.14543659
],
[
0.16614019,
0.02687307,
0.71872118
],
[
0.50817327,
0.03841881,
-0.27116402
],
[
-0.26536263,
0.6524267,
-0.26748619
],
[
0.36902044,
-0.5792032,
-0.69647737
],
[
-0.2522406,
0.07618026,
-0.53471223
],
[
0.16208636,
0.35081235,
0.3291006
],
[
0.59295129,
0.40630095,
-0.48605955
],
[
-0.2021281,
-0.32049729,
-0.71089161
],
[
0.17042752,
0.04223233,
0.00802357
],
[
0.36455059,
-0.46199598,
0.0707051
],
[
0.16104949,
-0.49887612,
-0.22221799
],
[
0.13976805,
0.42094515,
-0.62427781
],
[
-0.2051341,
0.30855978,
1.69955191
],
[
-0.10334622,
1.34905408,
0.44043082
],
[
0.74291403,
-0.27266835,
0.31972525
],
[
0.19120396,
0.58659965,
0.16888931
],
[
0.53917742,
-0.88577598,
0.30992787
],
[
0.22794569,
0.59272161,
0.36261524
],
[
1.16817168,
-1.93954416,
-0.887421
],
[
-0.30419526,
-0.32824163,
-0.2493209
],
[
-0.35520781,
0.11571424,
0.1110393
]
] |
[
[
0.05272005530690116,
0.0013940818889772184,
-0.002848019582086764
],
[
0.0013940818889772184,
0.029891117931858915,
0.005867803903733009
],
[
-0.002848019582086764,
0.005867803903733009,
0.03689837827647323
]
] | true
| null | null | null | null | null | 2.992615
| 1.003979
| null |
CO_5057012048193512954385315
|
5057012048193512954385315813375560005475365061567382078384595374724024626124197684171452585655540434768365841115798769861828824354324068576187568064903472
|
1162828907235316225475426388286236387186529280365758733779265379215893721076295944019945470869888775428969982600243761086794996707118491627632458211047833
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26549866,
1.41179882,
8.47841015
],
[
1.03630657,
10.29484729,
6.48845673
],
[
1.80882935,
5.66432762,
4.19759293
],
[
2.34499877,
6.97953964,
1.13703851
],
[
0.01154866,
5.05451158,
10.26589541
],
[
9.29321549,
8.60233278,
4.73368056
],
[
7.56068999,
0.54108883,
8.29323611
],
[
5.98719468,
2.60151307,
6.08974048
],
[
9.69826485,
2.40001337,
0.0029177
],
[
9.65718457,
0.72080837,
5.32854623
],
[
1.46428909,
9.77008015,
9.74421581
],
[
6.02282226,
6.50078125,
4.37221451
],
[
4.44241762,
10.63025265,
6.03704878
],
[
5.97196583,
2.71928239,
10.06231278
],
[
5.18395465,
6.44810087,
9.64635851
],
[
10.85446684,
6.05069387,
7.17262114
],
[
7.23556541,
4.81668708,
1.13300485
],
[
3.96059039,
1.03953119,
2.98728757
],
[
8.40674167,
8.05364816,
8.34605006
],
[
10.14786823,
5.97216841,
2.01218086
],
[
2.33375238,
2.11626307,
5.98491902
],
[
4.29789878,
9.74147326,
0.19618851
],
[
0.73618279,
2.66438585,
3.09154913
],
[
9.20620431,
10.47388728,
10.97477252
],
[
2.95297489,
7.48810121,
6.87050223
],
[
2.55113271,
1.22457357,
11.26065278
],
[
2.89736311,
4.08997228,
8.56169662
],
[
3.56049148,
4.14989428,
0.57772701
],
[
7.1958926,
8.10458481,
0.56191707
],
[
7.42680177,
11.13560093,
2.22701543
],
[
3.60414221,
8.47441693,
3.78585371
],
[
8.73678894,
3.87862064,
4.75235857
],
[
1.00399741,
5.23465054,
8.3939037
],
[
7.78781939,
7.41186852,
4.98411315
],
[
6.08993524,
0.40300075,
6.61542735
],
[
10.64463245,
10.25632432,
5.38604405
],
[
3.70599589,
8.46586323,
1.75334004
],
[
0.24404488,
4.77256913,
3.19916049
],
[
10.23182564,
2.36473066,
4.18487109
],
[
3.62672574,
6.22416685,
8.19471886
],
[
9.82140245,
7.77591634,
6.60484997
],
[
7.98076607,
9.89012638,
8.21877241
],
[
1.16707893,
6.63500074,
5.86704943
],
[
8.37211346,
8.56240427,
10.34349706
],
[
9.30843561,
1.10200052,
7.30640841
],
[
1.75533348,
8.81025021,
7.93608458
],
[
3.68112118,
6.10617887,
11.21550509
],
[
2.79975733,
0.15501772,
6.75656082
],
[
10.00581333,
4.38158258,
0.5279061
],
[
1.96050111,
3.68083715,
4.79025818
],
[
1.84689981,
4.10083188,
10.57952073
],
[
3.91861996,
2.40456072,
10.54240172
],
[
8.73335722,
0.80121985,
1.02681195
],
[
5.47742866,
3.61466906,
0.72955229
],
[
8.39524082,
9.5608383,
1.264567
],
[
10.99819025,
9.71228437,
10.82329789
],
[
2.92002335,
5.20180878,
2.1804043
],
[
2.29209158,
8.47519607,
11.05486372
],
[
6.61456483,
4.40139626,
5.3271979
],
[
10.30716602,
7.48820794,
3.43112546
],
[
8.41653018,
10.58723174,
4.07490228
],
[
0.87691179,
0.92378317,
10.23654621
],
[
3.19239391,
10.88135561,
10.13887574
],
[
10.03983677,
6.32141292,
9.03487691
],
[
9.8669417,
4.80772008,
6.07844073
],
[
8.48259392,
6.71287305,
1.33615118
],
[
6.04129861,
9.94187048,
1.15137436
],
[
6.05881307,
5.83162351,
2.54866252
],
[
5.54417898,
8.26183241,
3.78920261
],
[
2.38678556,
9.11881676,
5.40514578
],
[
9.31692575,
0.88669078,
9.87671128
],
[
6.64781072,
6.1153984,
11.02659422
],
[
4.50751564,
8.77840748,
6.815703
],
[
0.27468316,
10.76133487,
8.33511942
],
[
4.85361088,
4.40304279,
9.4195435
],
[
1.89329331,
1.25711068,
3.87725021
],
[
1.58457221,
2.59105397,
7.94247547
],
[
0.43369918,
6.23569683,
0.65546756
],
[
3.34922028,
11.30549934,
1.37212682
],
[
5.95979518,
1.00197508,
2.75800918
],
[
4.34244476,
1.7449871,
4.97568113
],
[
6.72988607,
7.04250736,
8.45775547
],
[
6.58247581,
0.7945676,
10.05036351
],
[
3.78518288,
6.59369354,
4.9630028
],
[
0.34569259,
1.11934391,
6.25991861
],
[
1.8738876,
7.42602502,
3.14642675
],
[
8.605589,
4.55094192,
2.90317528
],
[
10.62364253,
3.16178498,
9.47870426
],
[
2.78838574,
2.38568274,
1.64977435
],
[
7.70344086,
3.30762746,
11.02629965
],
[
11.18812598,
2.02488627,
1.39757117
],
[
3.99458109,
10.59753279,
4.03644151
],
[
7.84224078,
2.0489039,
5.17941388
],
[
5.30416447,
8.40970027,
10.57812357
],
[
6.70912999,
2.57622744,
8.06293228
],
[
3.93638073,
3.21652382,
7.02894634
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2197"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3168845040343386207376798
|
3168845040343386207376798539910675774791049803313474511802071517176863424309270630940737734373693783778793548821990218785107586034145229256474136602661680
| 2025-04-16T17:47:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.834875
|
[
[
0.90965568,
0.02976103,
0.49414381
],
[
-0.02265945,
0.68818493,
0.06259963
],
[
-0.10006746,
-0.58790802,
-0.31879557
],
[
0.04839057,
0.09781755,
0.05152288
],
[
0.34689303,
0.75459791,
-0.05875753
],
[
1.51708113,
-0.56875882,
1.32996811
],
[
-0.73559336,
-0.92710277,
-1.29955347
],
[
-0.46704128,
0.52189119,
-0.45698814
],
[
-0.6427894,
-0.31237422,
1.50253135
],
[
0.83290419,
-0.91310247,
-0.24226845
],
[
-0.27087066,
0.74004819,
0.7797175
],
[
-0.65682638,
0.11432888,
0.49995677
],
[
-0.24478028,
0.45156153,
1.01147822
],
[
0.07843285,
1.45925961,
1.17341138
],
[
0.3103698,
0.18423925,
-1.35393218
],
[
-0.49717431,
0.86614823,
0.48454284
],
[
-0.57146143,
0.99080488,
-1.38941674
],
[
-0.73426425,
-0.70264291,
0.75771337
],
[
-1.23696194,
-0.49230206,
-0.14389925
],
[
0.52565147,
0.75633612,
-0.67650114
],
[
-0.54612809,
-0.26258167,
0.22647913
],
[
-0.57275841,
0.47464944,
0.07735257
],
[
0.11679302,
-0.86747666,
0.97027213
],
[
1.12797396,
-0.38627738,
-0.02226339
],
[
0.83481502,
-0.62455462,
-0.16637206
],
[
-1.11465154,
-0.64568368,
1.47498453
],
[
0.86976273,
0.47811881,
-0.45000298
],
[
0.67057264,
-2.20934137,
0.38149976
],
[
-0.94361388,
-0.81551486,
0.12298823
],
[
-0.02271547,
-0.01275283,
-0.46423096
],
[
0.63923303,
1.08493473,
-0.6384669
],
[
-0.33956721,
-0.35595928,
0.04720902
],
[
-0.62267869,
0.28282002,
0.42749266
],
[
-1.56498313,
-1.089028,
-0.20090736
],
[
0.95981627,
0.16218428,
0.23209391
],
[
-0.17135468,
-0.35919559,
-0.6209436
],
[
0.09261755,
0.05147777,
0.15303181
],
[
0.56763397,
-0.66271374,
0.10283376
],
[
0.60544248,
-0.01358521,
-0.26789635
],
[
0.09688674,
-0.8991704,
0.3104045
],
[
0.98546649,
-0.57937366,
-0.81280072
],
[
-0.15083096,
1.587378,
0.36369864
],
[
0.53459671,
-0.28287476,
-0.98473559
],
[
0.57031958,
0.67545517,
0.85987253
],
[
-0.33463686,
0.08215529,
0.46706516
],
[
-0.50905156,
0.62206718,
0.09986302
],
[
0.03268033,
0.63992443,
-1.06877239
],
[
-0.04080615,
-0.4384917,
0.36461796
],
[
0.24846157,
-0.37512056,
-0.29087085
],
[
-0.6577186,
1.31040223,
-0.46517094
],
[
0.08339707,
-0.58486788,
1.41395037
],
[
0.57375421,
-0.54089853,
-0.61454384
],
[
-0.07751571,
-0.11314689,
0.4523754
],
[
0.56460969,
0.457097,
0.55213358
],
[
-0.80482654,
0.56560167,
0.06403006
],
[
0.17555535,
0.20167141,
-0.59594016
],
[
-1.09688986,
-0.03680678,
-0.14723486
],
[
-0.79815454,
0.87043274,
-0.22375159
],
[
0.12163162,
0.45657417,
0.12546554
],
[
0.06815747,
0.21349794,
-0.18369886
],
[
-0.82808276,
1.49619187,
-1.06327479
],
[
-0.52108966,
0.51685834,
-0.45686092
],
[
-0.12758853,
-0.30704901,
-0.25153598
],
[
-0.64095743,
0.19103729,
0.72396109
],
[
0.30244021,
-0.27915959,
0.32761499
],
[
-0.57864698,
0.04104912,
0.36568021
],
[
1.57317607,
0.47540982,
0.45162897
],
[
0.35731917,
0.31469317,
0.08587467
],
[
-0.26596512,
-1.3152586,
-0.3323285
],
[
-0.88409865,
0.43766456,
-0.25582671
],
[
-0.89177181,
-1.40587682,
-0.38111418
],
[
0.22004005,
-0.34584909,
1.40576374
],
[
0.16621812,
-0.21212491,
0.18478009
],
[
0.21179149,
-0.17625745,
0.16789974
],
[
-0.37385873,
0.12605727,
-0.40482562
],
[
-0.6521429,
1.1778346,
-0.73968468
],
[
-0.23706263,
-0.5394315,
-0.41863152
],
[
0.34736793,
-0.37577474,
-0.11801283
],
[
0.20473666,
-0.82470777,
-0.35746397
],
[
0.62431692,
-0.69979092,
-0.02098392
],
[
1.188095,
-0.05415767,
-0.26025864
],
[
-0.17445111,
0.08759459,
0.03672691
],
[
0.44419797,
0.26682364,
-0.641672
],
[
0.58961445,
0.81994349,
-0.09401737
],
[
-0.69353434,
-0.3807988,
0.33469557
],
[
0.61830554,
-0.06085504,
0.36524384
],
[
-0.0180178,
0.41642203,
-0.63560275
],
[
0.7222881,
0.67011136,
-0.59360232
],
[
-0.56514834,
0.6419053,
-0.11354741
],
[
-0.40558452,
-0.44726618,
-0.46017609
],
[
0.0876643,
-0.18562706,
-0.18831904
],
[
-0.00566978,
0.31369409,
-0.41402861
],
[
0.04997826,
-0.49489889,
0.5045079
],
[
0.99924866,
-0.31813326,
-0.15132004
],
[
0.37366266,
-0.49698018,
0.00725184
],
[
0.16771334,
-0.38658989,
0.0180977
]
] |
[
[
0.030108155851078067,
-0.006867291618889163,
0.0019062293821732442
],
[
-0.006867291618889163,
0.01975068206537645,
0.004897116334204345
],
[
0.0019062293821732442,
0.004897116334204345,
0.02100267087482394
]
] | true
| null | null | null | null | null | 2.340171
| 0.995123
| null |
CO_1232696166275587983346938
|
12326961662755879833469380045065144781241778555224647322363614464431819040958134983095646535446298510803002909730832019750204822707969600400659997909793235
|
1138483216764616233898060641116616112812026648348154063012156747447749636760698069750152572162516868662443967297962722928069290883904334742281711288397793
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.3262016,
1.47648059,
8.5047799
],
[
1.04451392,
10.31976222,
6.42354305
],
[
1.9514812,
5.63592421,
4.23109759
],
[
2.18489817,
7.02218441,
1.109275
],
[
10.85497146,
5.28710591,
10.23369366
],
[
9.14127386,
8.70153025,
4.79277312
],
[
7.53834551,
0.2301868,
7.98035243
],
[
5.76728435,
2.43452285,
6.16883605
],
[
9.75400749,
2.56875809,
0.09820806
],
[
9.65791873,
0.81947777,
5.43398923
],
[
1.39891769,
9.92881056,
9.78135068
],
[
6.05188675,
6.44524039,
4.55007079
],
[
4.56052616,
10.25182241,
5.78873663
],
[
6.29146971,
2.82751507,
9.93324563
],
[
5.29408253,
6.43239879,
9.6491125
],
[
10.88641527,
5.97018358,
7.05382275
],
[
7.3650624,
4.91614853,
1.25490958
],
[
3.89584246,
1.01122113,
2.88413609
],
[
8.39830863,
7.89548321,
8.18905058
],
[
10.11651154,
6.02591897,
2.25324844
],
[
2.47305794,
2.04600059,
5.90232422
],
[
4.16265226,
9.49598568,
0.30451794
],
[
0.55735308,
2.83440649,
3.28930531
],
[
9.20419162,
10.65061049,
10.94715447
],
[
2.81157031,
7.64676637,
7.09713721
],
[
3.13497258,
1.25669047,
10.91350389
],
[
2.78891823,
4.20567872,
8.53296307
],
[
3.71779822,
4.31242156,
0.76578464
],
[
7.31954899,
8.18140404,
0.33290515
],
[
7.4031732,
10.98290215,
2.28716153
],
[
3.37895605,
8.3600237,
3.82807135
],
[
8.51419838,
3.86205513,
4.81576791
],
[
0.9611725,
5.26394151,
8.63823646
],
[
7.73057797,
7.40488861,
4.98483099
],
[
5.80133566,
0.31421445,
6.59965526
],
[
10.57278384,
10.26716512,
5.51966092
],
[
3.69568419,
8.23299938,
1.86363413
],
[
0.1437311,
4.91013356,
3.32691942
],
[
10.12635409,
2.41789141,
4.28143796
],
[
3.60691772,
6.2458719,
8.27332556
],
[
9.82232717,
7.72551287,
6.71031246
],
[
7.93748967,
9.61017407,
7.29055712
],
[
1.25736787,
6.3854591,
6.13568725
],
[
8.32266632,
8.691565,
10.00762572
],
[
9.35739151,
1.00415149,
7.39986418
],
[
1.53170592,
8.71122789,
8.08257206
],
[
3.50860271,
6.05347708,
11.23910239
],
[
2.81715839,
0.04846487,
6.3713
],
[
9.62143282,
4.77096249,
0.51130774
],
[
1.94286145,
3.65320959,
4.80543434
],
[
2.74240136,
3.44140861,
10.31197519
],
[
4.96280181,
1.63149638,
10.51625323
],
[
8.66310936,
0.75906656,
1.06808437
],
[
5.61078257,
3.94516034,
0.75683962
],
[
8.62766826,
9.50684664,
1.2064864
],
[
11.04110217,
9.82115275,
10.83938143
],
[
2.992427,
5.2422674,
2.38218043
],
[
2.35841999,
8.46450323,
11.04740004
],
[
6.53861696,
4.3608657,
5.28619184
],
[
10.08116153,
7.53498494,
3.56049148
],
[
8.42458696,
10.45972104,
4.09602543
],
[
1.41676015,
0.78028749,
9.92526532
],
[
3.39405199,
10.65252858,
10.12099997
],
[
9.88392243,
6.28833641,
8.83496256
],
[
9.69961204,
4.79829582,
6.04736706
],
[
8.42781033,
6.82451988,
1.39857905
],
[
6.01663134,
9.65408232,
1.27475737
],
[
6.14324859,
5.86066534,
2.74199293
],
[
5.2833002,
8.58282895,
4.69012229
],
[
2.31065834,
8.88376336,
5.48651405
],
[
10.17887653,
1.06936257,
10.20873715
],
[
6.84028733,
6.18155755,
10.91808556
],
[
4.27284223,
8.96005871,
7.22822827
],
[
0.23040534,
10.81048315,
8.1797208
],
[
5.17602192,
4.36994724,
9.47071693
],
[
1.92495385,
1.29125444,
3.8618546
],
[
1.54699889,
2.75617742,
7.83189078
],
[
0.2439096,
6.40711407,
0.63164344
],
[
3.40545281,
11.28385853,
1.22430178
],
[
5.90952007,
0.91207045,
2.69029358
],
[
4.27384297,
1.85338179,
4.88443383
],
[
6.73051395,
6.86731273,
8.25334782
],
[
7.51169002,
11.30057597,
9.8729808
],
[
3.74510414,
6.42338262,
4.862123
],
[
0.40754378,
1.1644839,
6.16271106
],
[
1.60359986,
7.35180082,
3.12190666
],
[
8.63552258,
4.56764825,
2.98229668
],
[
10.54709884,
3.37356533,
9.74826805
],
[
3.30822691,
2.383495,
1.46405083
],
[
7.83193327,
3.2233586,
11.23648821
],
[
11.21686622,
2.62317075,
1.4880245
],
[
3.75044104,
10.41687301,
3.88680114
],
[
7.79393848,
2.02522344,
5.31146626
],
[
5.27434736,
8.25668482,
10.55262347
],
[
6.70380601,
2.26871305,
8.04040415
],
[
3.98017647,
3.22832037,
7.04037707
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4994"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3168865003483550720687214
|
3168865003483550720687214723688755562398056572919327037717614730683811207677692008735346009399697384002182119734423517650826214318520266927575629241915897
| 2025-04-16T16:45:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.193039
|
[
[
-0.78817846,
1.53544532,
0.25026726
],
[
-0.20878518,
0.07377827,
-0.599548
],
[
0.41624088,
0.99882872,
0.36454549
],
[
0.43061735,
-0.84125346,
-0.4745189
],
[
0.18886884,
-0.0201466,
-0.91503302
],
[
-0.45217611,
-1.33082933,
0.03496687
],
[
-0.00897735,
0.02424591,
-1.05984005
],
[
0.26394939,
-0.20922524,
0.10027434
],
[
0.79716622,
-0.352555,
-0.45556687
],
[
-0.21339627,
-1.03637975,
0.16911196
],
[
0.06016028,
0.51410499,
-1.59254091
],
[
0.00826992,
1.74819182,
0.6883855
],
[
-1.0586519,
-0.32825283,
0.48225356
],
[
-2.53605866,
0.13234306,
0.36171276
],
[
-0.6079828,
-0.33010695,
0.24365847
],
[
-0.31178985,
-1.67321822,
-0.77099631
],
[
0.83284034,
-1.13514201,
1.69782722
],
[
-0.76465401,
-0.01166816,
-1.2031806
],
[
1.35487528,
0.26733755,
0.80196487
],
[
0.48549313,
0.86726803,
0.73021697
],
[
0.51952356,
-0.87504954,
0.65994269
],
[
0.52903346,
0.60415334,
0.03257805
],
[
-1.0135599,
-0.0828479,
-1.34228498
],
[
0.29728447,
-0.47842357,
-0.62654879
],
[
-0.77832197,
-0.8447684,
-2.12894005
],
[
2.00737626,
0.5154121,
0.92206105
],
[
-0.29147419,
-0.71745587,
0.85842637
],
[
-1.79203164,
-0.25425812,
-0.79139593
],
[
0.74382133,
0.05785605,
-0.31292992
],
[
0.03273767,
0.76731983,
0.24684985
],
[
-0.63270617,
1.65536846,
-0.19106569
],
[
1.65687372,
1.43400955,
0.62941724
],
[
0.21343276,
-0.0070454,
0.28085621
],
[
-0.92344067,
-0.38551961,
-0.33268255
],
[
1.56455241,
1.44527942,
0.61785375
],
[
0.52669123,
0.91903172,
0.17539015
],
[
-0.0072536,
-0.91596711,
0.73329188
],
[
0.39461202,
-0.58244305,
0.38876705
],
[
0.41830515,
-0.20154082,
-0.02851359
],
[
0.38091499,
0.61609637,
0.26616028
],
[
-0.52810652,
0.23335869,
0.83118798
],
[
-0.18868318,
1.80316299,
0.00808874
],
[
0.13746267,
0.31345983,
-0.01458351
],
[
-0.35176071,
-0.23436254,
-0.15266055
],
[
0.33121121,
-0.44952104,
-1.08499798
],
[
-0.51908133,
0.40712025,
1.81746032
],
[
0.25263127,
0.25446673,
0.44748648
],
[
0.24141558,
-0.20725368,
-0.64058084
],
[
-0.77000707,
0.2824287,
-0.07150413
],
[
-0.26276078,
1.07029721,
-0.58020313
],
[
0.27029461,
0.49234777,
-1.04305992
],
[
-0.11811221,
0.8518156,
0.51905031
],
[
-0.64485419,
-1.41839764,
0.01832021
],
[
0.78703558,
-0.81414685,
-0.16812628
],
[
0.78567814,
1.25027793,
0.00824576
],
[
-0.65272114,
-0.13357688,
0.53614296
],
[
0.2658943,
-0.5208041,
0.43638775
],
[
0.27347248,
0.35761174,
-0.42696034
],
[
-0.85456916,
-0.5801256,
-0.08892542
],
[
0.05139892,
-0.30674032,
-0.6035762
],
[
-0.05844231,
-0.21131731,
0.2750193
],
[
-0.38253132,
-0.7101228,
-0.02611009
],
[
-0.1103184,
0.3014513,
0.29407834
],
[
0.88508992,
-0.41760453,
-0.31512912
],
[
0.35294722,
0.85735376,
-0.4511273
],
[
-0.72886067,
0.00470716,
-1.27950198
],
[
-0.32570503,
0.38891094,
-0.26017962
],
[
-0.55096035,
0.19272675,
-0.07119862
],
[
1.18403595,
0.99891824,
0.43117455
],
[
0.99021771,
-0.32683634,
-0.11551263
],
[
0.60138685,
-0.09727568,
0.70665331
],
[
-0.52224514,
1.24849653,
-1.67707308
],
[
0.23254591,
0.08261267,
0.26288085
],
[
0.1053395,
-0.40042068,
1.00107647
],
[
0.7302,
-0.80011872,
0.43937949
],
[
0.09227583,
-1.20611106,
0.10033552
],
[
-0.90078951,
-0.07674975,
0.79482257
],
[
-0.53757188,
-0.18306152,
-0.2432113
],
[
0.21134181,
0.33829683,
-0.32175271
],
[
1.18402592,
-0.36382557,
-0.07106416
],
[
0.29820035,
0.50307694,
1.02749391
],
[
-1.02449551,
-0.77582057,
0.30586427
],
[
-0.63697045,
-0.00239208,
-0.21137436
],
[
-0.99939046,
-1.77178834,
0.15309784
],
[
-0.07545699,
0.00285824,
-0.01107233
],
[
-0.12088196,
0.23711562,
-0.19075037
],
[
0.11375714,
0.16377112,
0.16308069
],
[
0.06761855,
0.3131748,
0.87524925
],
[
0.5181461,
-0.84899152,
0.46094158
],
[
-0.40254048,
0.33286856,
0.31807891
],
[
0.33443907,
0.11615879,
1.01456152
],
[
-0.18412972,
-0.28331267,
0.07390463
],
[
-0.88828089,
-1.07138228,
0.49621328
],
[
-0.91578314,
-0.01248475,
-0.52488427
],
[
-0.29454114,
-0.56308277,
-1.512473
],
[
1.41743157,
-0.09045948,
-0.6049686
]
] |
[
[
0.027048208304501057,
-0.004797254260371243,
0.000727660705358359
],
[
-0.004797254260371243,
0.020547044784339923,
0.01150119330838759
],
[
0.000727660705358359,
0.01150119330838759,
0.031819878818693595
]
] | true
| null | null | null | null | null | 2.56514
| 1.127452
| null |
CO_1199165492068325689700884
|
11991654920683256897008845560479111581650103903031525126720906328673872838530136590608097940536002269595389288502375049341576625962926519507937815821540194
|
11332965921035866133775112215663783887787065296786200047598173197848025847816545310719828035088787457589742329269127051642150538031603790076171687658522821
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01773539,
1.42893352,
8.49678985
],
[
1.06640307,
10.31121294,
6.40737601
],
[
1.90329583,
5.57728585,
4.16969505
],
[
2.1667011,
7.03746175,
1.0908638
],
[
10.84070382,
5.33342916,
10.24760986
],
[
9.22562271,
8.74901919,
4.79947738
],
[
7.49427355,
0.16099802,
8.0197864
],
[
5.72745543,
2.48728547,
6.20146776
],
[
9.74541017,
2.53789254,
0.11226803
],
[
9.68373572,
0.83237578,
5.43439449
],
[
1.38981882,
9.91942369,
9.7902616
],
[
6.08585637,
6.35188319,
4.59499337
],
[
4.58020831,
10.2463354,
5.80253455
],
[
6.31029456,
2.82933811,
9.96724845
],
[
5.34274533,
6.44217121,
9.55518043
],
[
10.88987045,
6.06901488,
7.13376508
],
[
7.35586009,
4.99025207,
1.19565512
],
[
3.88752181,
0.96769821,
2.95357003
],
[
8.3279119,
7.89223129,
8.1742526
],
[
10.12110205,
6.03421107,
2.19432957
],
[
2.39489389,
2.09236995,
5.89884072
],
[
4.13299285,
9.51091973,
0.24073484
],
[
0.53242841,
2.83461677,
3.28861681
],
[
9.24801749,
10.67625006,
11.01988328
],
[
2.92336058,
7.63840437,
7.07468804
],
[
3.01727565,
1.22387511,
10.93354349
],
[
2.85066984,
4.22010724,
8.576204
],
[
3.74467543,
4.24731097,
0.76166918
],
[
7.25533275,
8.15814798,
0.42111647
],
[
7.40573334,
11.01606329,
2.24194132
],
[
3.43556902,
8.33033404,
3.77327281
],
[
8.51213743,
3.85343312,
4.83798607
],
[
0.91924081,
5.43000395,
8.69776159
],
[
7.73425747,
7.40932333,
5.05799451
],
[
5.75186721,
0.26162381,
6.59621311
],
[
10.56254668,
10.19739683,
5.41570504
],
[
3.65860608,
8.35103676,
1.76947672
],
[
0.17936889,
4.91261677,
3.22489364
],
[
10.13818894,
2.42246277,
4.26845474
],
[
3.64158649,
6.09628523,
8.14157217
],
[
9.940699,
7.71184501,
6.57092567
],
[
7.91149549,
9.57511455,
7.30593449
],
[
1.27781499,
6.24651292,
6.04468603
],
[
8.42379265,
8.68389603,
10.1093865
],
[
9.24250963,
0.99077458,
7.44173695
],
[
1.55929882,
8.76422821,
7.85513766
],
[
3.39294272,
5.9925275,
11.01478045
],
[
2.81517198,
0.07004631,
6.49335676
],
[
9.78472099,
4.6716967,
0.55196962
],
[
1.82795001,
3.69691831,
4.88318668
],
[
2.74223119,
3.31334446,
10.42478195
],
[
4.94317948,
1.4493581,
10.28365471
],
[
8.78445282,
0.90247568,
1.12798303
],
[
5.61791713,
4.04725308,
0.92080485
],
[
8.50247887,
9.52852653,
1.25359229
],
[
11.10571539,
9.995308,
10.81474317
],
[
2.76407536,
5.26831789,
2.17842752
],
[
2.20663697,
8.53300657,
11.05357181
],
[
6.64171962,
4.49261773,
5.46965183
],
[
10.16173288,
7.60829608,
3.58191827
],
[
8.41921335,
10.71878403,
4.00495737
],
[
1.36174849,
0.91925542,
9.90058571
],
[
3.32370296,
10.58114052,
10.01009987
],
[
9.68660572,
6.38434564,
8.96615038
],
[
9.72829326,
4.6050616,
6.29503999
],
[
8.40487003,
6.86710563,
1.61378603
],
[
6.06637725,
9.61023831,
1.36991585
],
[
6.30205027,
5.83407749,
2.79595196
],
[
5.20965098,
8.4459128,
4.66106663
],
[
2.22483348,
8.91713818,
5.39539444
],
[
9.92971851,
1.0623719,
10.00914161
],
[
6.82127,
6.10031991,
11.04560056
],
[
4.36757552,
8.8907836,
7.23312309
],
[
0.23206478,
10.80033753,
8.13628478
],
[
5.08449365,
4.40653648,
9.4049047
],
[
1.93319077,
1.5392531,
3.80516572
],
[
1.60399242,
2.78795341,
7.69116019
],
[
0.27781056,
6.44552838,
0.63277062
],
[
3.35996897,
11.17152275,
1.21246206
],
[
5.80360882,
0.88736126,
2.54028817
],
[
4.39307358,
1.90296806,
4.78237418
],
[
6.68055856,
6.94460848,
8.17982741
],
[
7.63043357,
11.22983629,
9.89000719
],
[
3.84325635,
6.54505951,
4.75778452
],
[
0.34419539,
1.11777579,
6.1693384
],
[
1.70730048,
7.33605241,
3.12797386
],
[
8.68883254,
4.54771572,
2.94668518
],
[
10.67571927,
3.405647,
9.66451355
],
[
3.1453756,
2.4211337,
1.4331795
],
[
7.84907499,
3.22041371,
11.14782654
],
[
11.26134388,
2.46224807,
1.41308824
],
[
3.83418093,
10.49757216,
3.9059704
],
[
7.82017557,
2.10234392,
5.34789994
],
[
5.48020984,
8.218469,
10.61505791
],
[
6.78455886,
2.26321233,
8.1618728
],
[
3.92181161,
3.15525519,
7.08416136
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5033"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9711252639347785761777297
|
9711252639347785761777297375298668746065939730464058408493528610126532756394832897768005772731666197307958167860175160328646010988370926683207044822488204
| 2025-04-16T18:29:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.272409
|
[
[
-0.5097588,
-0.1778365,
0.01643441
],
[
-0.14019926,
0.44021411,
-0.1490379
],
[
-0.70514062,
-0.6500626,
1.83124113
],
[
-0.89603355,
0.69107512,
-0.80853381
],
[
0.12617019,
0.34853768,
-1.58120316
],
[
-0.16895915,
0.14205729,
-0.25488022
],
[
0.44566295,
0.22948527,
0.00804156
],
[
0.14113316,
0.67095394,
0.15914087
],
[
0.74544862,
0.0961058,
0.35877448
],
[
1.37538939,
-1.35071786,
-1.68858065
],
[
-0.90265742,
0.4558114,
-2.06516563
],
[
0.41916337,
-0.53592075,
1.23149597
],
[
0.32345475,
-1.39299844,
-0.68840507
],
[
-1.49692427,
-0.48865472,
-0.90500381
],
[
0.62103562,
1.03824853,
0.04538628
],
[
-0.67346767,
-0.26299289,
-0.31297695
],
[
-0.24384986,
0.32180481,
1.04986148
],
[
0.21805131,
0.01993984,
0.29381374
],
[
0.794512,
0.50223097,
0.60077653
],
[
-1.34432002,
0.55129709,
0.46020756
],
[
0.1201911,
0.32113135,
-0.81822134
],
[
0.3687498,
-0.10967553,
1.02779164
],
[
0.18687786,
0.33066337,
1.26162806
],
[
-1.30221864,
-1.06397779,
-0.85897905
],
[
0.77228358,
-0.5520146,
0.13156798
],
[
-0.08151691,
-0.215406,
-0.22965479
],
[
0.11592096,
1.03077568,
-0.24526734
],
[
0.35773308,
-1.35248376,
1.2517966
],
[
0.06212175,
0.29998468,
-0.74691204
],
[
0.21945981,
0.78975385,
0.43929161
],
[
0.17538967,
0.25291642,
0.9257728
],
[
1.33135166,
2.0210117,
-0.17637727
],
[
1.00540184,
-0.47332279,
1.94972926
],
[
-0.35419223,
-0.80637998,
-0.79706672
],
[
0.55409512,
0.36614778,
1.21834668
],
[
0.64549793,
-0.36306742,
0.04490022
],
[
1.2172464,
0.86526825,
-0.95092653
],
[
1.22668394,
0.74621941,
0.18859155
],
[
0.41450458,
-0.39360869,
0.44455178
],
[
0.22197158,
-0.42027892,
-0.1523617
],
[
0.6875354,
0.61673994,
0.35825869
],
[
0.21563764,
-0.40867486,
0.32728397
],
[
0.6640231,
0.43656748,
-0.35434384
],
[
-0.56068871,
0.49086141,
-0.22914814
],
[
-1.14326252,
0.30778962,
0.77957573
],
[
-0.1047957,
-0.92121403,
-0.31886947
],
[
1.04742884,
0.85555628,
-1.11177394
],
[
-0.25740481,
0.3621174,
0.33435167
],
[
0.21583966,
0.00777728,
0.0086473
],
[
0.09952257,
-0.06405039,
0.1481408
],
[
0.51122179,
-0.0519381,
0.0858381
],
[
-0.28126911,
-0.57151817,
0.03090488
],
[
0.19650941,
0.3743255,
-0.41656062
],
[
0.28523461,
-0.01835483,
-0.21229118
],
[
1.42148137,
0.83205829,
0.6150025
],
[
-0.3895648,
0.10999844,
0.82373508
],
[
-0.18608595,
0.3953121,
-0.18024149
],
[
-1.42562432,
-0.82731964,
-0.58536452
],
[
-0.84051047,
-0.37800363,
-0.0233787
],
[
0.33151615,
-0.24716151,
0.25901924
],
[
0.10250452,
-0.41710097,
-0.26352129
],
[
0.19217965,
0.83933395,
0.40613194
],
[
1.62883451,
0.44235664,
0.14630115
],
[
0.66867439,
-0.15473907,
-0.1671183
],
[
-0.64904575,
-0.65159101,
-0.85901359
],
[
-0.54128656,
0.39192775,
0.20824107
],
[
-1.26351039,
-0.46515063,
-0.27455728
],
[
0.33420837,
0.00780812,
-0.37139208
],
[
-0.51556461,
1.57241063,
-0.93963125
],
[
-0.31911304,
0.13032374,
0.28420118
],
[
0.54222366,
-0.29156415,
0.10517506
],
[
-0.9297886,
0.11507099,
-0.46339944
],
[
-0.58605723,
0.50409592,
-0.30310456
],
[
-0.36283462,
-0.18863722,
1.28415272
],
[
0.14160091,
-0.04116147,
0.02192489
],
[
-0.44304953,
-0.21453498,
0.48741849
],
[
-0.43010523,
-0.96334687,
0.94345966
],
[
0.43705646,
-0.00552971,
0.41222857
],
[
0.37945396,
-0.38402552,
0.53284586
],
[
-0.31605595,
-0.21728798,
-0.09725018
],
[
0.36602833,
0.2463559,
0.10760173
],
[
-1.28760607,
-0.74224146,
0.19833625
],
[
-0.35762422,
0.82587671,
0.07606901
],
[
-0.0677771,
-0.68526517,
0.1012503
],
[
0.71832831,
-0.14350433,
-0.40520997
],
[
-0.73162352,
-1.30569691,
-0.74439537
],
[
-0.24787004,
0.35409249,
0.07596964
],
[
-0.3116304,
-0.66523404,
0.62195
],
[
-0.00394353,
0.07242163,
-0.70058764
],
[
0.04190759,
-0.92430727,
-0.50890545
],
[
-0.29267877,
-0.13938009,
-1.17691846
],
[
0.31785237,
0.32773098,
-0.93522558
],
[
-1.11058888,
-0.24795824,
0.82058743
],
[
-0.75358489,
0.26201221,
0.03647501
],
[
-0.79194555,
-0.43981049,
0.17292437
],
[
0.4791539,
-0.011075,
-0.7190993
]
] |
[
[
0.04222680355067131,
-0.001661717450770581,
-0.001488630016838653
],
[
-0.001661717450770581,
0.03119803062975765,
0.007180529531291986
],
[
-0.001488630016838653,
0.007180529531291986,
0.03198786142217561
]
] | true
| null | null | null | null | null | 2.562702
| 1.030718
| null |
CO_2253595252905059726434199
|
2253595252905059726434199020390710417231712520449052805614085678944406606787592232695661887842494095871398855922739456584448506028349702708336840483833544
|
10209544739358831200148625982949969203643757183524184105664228626931603123860758101198951228960902346523061836320710775563244420521888501428601450453360434
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03313576,
1.5498596,
8.30140687
],
[
0.94924781,
10.36702571,
6.36409837
],
[
2.06117052,
5.65271608,
3.92143875
],
[
2.33456199,
7.11905094,
1.10280571
],
[
11.15090659,
5.08266642,
10.18614659
],
[
9.11950186,
8.56205747,
4.78373995
],
[
7.61676549,
0.46593028,
8.41499808
],
[
5.90726526,
2.60940297,
6.3907568
],
[
9.68311826,
2.3206714,
11.30883747
],
[
9.54232071,
0.78750339,
5.47047991
],
[
1.50164908,
9.95819953,
9.80971908
],
[
5.97834029,
6.51518178,
4.51485832
],
[
4.4927461,
10.83660229,
6.1351193
],
[
6.14419337,
2.68988844,
10.29415018
],
[
5.17346258,
6.41388801,
9.59798416
],
[
10.83225322,
6.0153613,
6.97380825
],
[
7.26274092,
4.80323301,
1.29335732
],
[
3.94295969,
1.01656958,
3.02471293
],
[
8.37855715,
7.94497794,
8.27955228
],
[
10.31054914,
5.85083231,
1.9945582
],
[
2.42791387,
2.16120513,
5.89444451
],
[
4.29443465,
9.69188314,
0.10660145
],
[
0.67184941,
2.58774143,
2.98699119
],
[
9.53911943,
10.3342236,
0.06473196
],
[
2.75572786,
7.71218546,
6.75784955
],
[
2.52297447,
1.31399545,
0.00352961
],
[
2.74007597,
4.28679151,
8.50338455
],
[
3.59290771,
4.24390621,
0.35646507
],
[
7.30279757,
7.98053268,
0.38145477
],
[
7.37326602,
10.84813986,
2.37520347
],
[
3.57854139,
8.57480435,
3.74948528
],
[
8.62352108,
3.67946299,
4.70199078
],
[
0.8650612,
5.31544055,
8.22074454
],
[
7.44186112,
7.69911671,
5.3206961
],
[
6.08655529,
0.52770455,
6.76553054
],
[
10.40601319,
10.1791754,
5.50326253
],
[
3.54633657,
8.60026253,
1.78063191
],
[
0.1980435,
4.59087485,
3.00876897
],
[
10.22248896,
2.23990665,
4.1182454
],
[
3.50446855,
6.33366447,
8.19084948
],
[
9.61606284,
7.63787052,
6.61402611
],
[
7.87436731,
9.90764504,
7.92683242
],
[
1.15512671,
6.43370679,
5.84879628
],
[
8.62974576,
8.63393554,
10.30969217
],
[
9.46081569,
1.11686444,
7.41624818
],
[
1.81129931,
8.99462404,
7.96053987
],
[
3.58975209,
6.15723323,
11.23413121
],
[
2.73715034,
0.17475674,
6.64657761
],
[
10.1329676,
4.33534793,
0.41196593
],
[
2.06595759,
3.76424667,
4.67773308
],
[
1.85307816,
4.08688521,
10.38046391
],
[
4.02528768,
2.3162514,
10.60517106
],
[
8.82321427,
0.47209832,
1.34824843
],
[
5.48775226,
3.75561661,
0.8085324
],
[
8.49354813,
9.20527654,
1.45500531
],
[
0.01580767,
9.72191506,
11.05428399
],
[
2.87126674,
5.28369753,
2.10488185
],
[
2.68106532,
8.62088594,
10.88824488
],
[
6.81729514,
4.30572965,
5.49879291
],
[
9.88382012,
7.34685309,
3.41019105
],
[
8.25750678,
10.51267966,
4.20007796
],
[
0.99370485,
0.83053756,
10.03724151
],
[
3.15874673,
10.94637885,
10.18841239
],
[
9.86163969,
6.30372262,
8.96257761
],
[
9.86042517,
4.6180745,
6.05381878
],
[
8.57933152,
6.43279442,
1.1128719
],
[
6.1988333,
9.7871266,
1.10092931
],
[
6.23885097,
5.50639549,
2.89568985
],
[
5.49400481,
8.05604063,
3.58729165
],
[
2.12048491,
9.04080771,
5.28779497
],
[
9.19998801,
0.64460173,
10.06686715
],
[
6.61846118,
6.02925144,
11.10741335
],
[
4.47101749,
8.89136889,
6.64628055
],
[
0.27621038,
10.826623,
8.14237758
],
[
4.67742061,
4.42121176,
9.6310976
],
[
2.01106694,
1.28807673,
3.89153893
],
[
1.51587084,
2.90048848,
7.58098189
],
[
0.38405366,
6.42944178,
0.46732348
],
[
3.40971374,
0.02483256,
1.29779476
],
[
5.92497822,
0.89163273,
2.69577958
],
[
4.38497238,
1.70868224,
5.08008623
],
[
6.78623756,
6.94375106,
8.40901823
],
[
6.48475197,
0.70832581,
10.04356827
],
[
3.75073153,
6.68944071,
4.8742139
],
[
0.32149018,
1.12415104,
6.18371447
],
[
1.85078948,
7.54074805,
3.12396716
],
[
8.75883761,
4.32461193,
2.77669501
],
[
10.59982057,
3.12069043,
9.53456971
],
[
2.73591293,
2.54806172,
1.73553169
],
[
7.82993779,
3.19133256,
0.02333026
],
[
11.24331256,
1.9256411,
1.3351782
],
[
4.04773164,
10.5427381,
4.19286307
],
[
7.89445505,
1.93497042,
5.23101228
],
[
5.51989227,
8.27031235,
10.51777354
],
[
6.8671395,
2.67281503,
8.25862886
],
[
3.99197608,
3.1885575,
7.19018795
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2487"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9711477983969268449308323
|
9711477983969268449308323198822262309850112184875685110833951558119740066314002826304843876454409456394251388731384614173004319128210719208348053637528353
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.847827
|
[
[
0.45544731,
-0.26713706,
0.02153296
],
[
-0.94217901,
-1.11720711,
-0.0325851
],
[
0.6260495,
-0.72151752,
-0.04009817
],
[
-0.80586025,
-0.98952884,
-1.3203507
],
[
0.27754863,
0.99197865,
-1.45561388
],
[
0.09296616,
-0.13736625,
0.30950337
],
[
-1.12433056,
-0.08565504,
1.29840073
],
[
1.61492733,
-0.71955007,
-0.07148774
],
[
-0.02939782,
-0.86474562,
0.18961825
],
[
0.44985226,
-0.24609272,
-0.02226501
],
[
-1.51349582,
-1.05188495,
-0.03206895
],
[
-0.06722631,
0.1159558,
0.1218315
],
[
0.7934311,
-1.17801623,
-1.22675368
],
[
-1.30650659,
-0.92242848,
-0.46863453
],
[
0.88843267,
-0.12770261,
0.1695623
],
[
-2.04592401,
-0.16185505,
0.21693774
],
[
-0.17693469,
1.02883187,
0.13400643
],
[
0.58169092,
-0.26288891,
0.87498648
],
[
0.2919255,
-1.88805594,
0.45149136
],
[
0.68904431,
0.86971167,
0.33246325
],
[
-0.57327447,
0.02216422,
-1.34967281
],
[
-0.61593851,
1.34793908,
0.12158313
],
[
-0.88023655,
0.49474514,
0.21631559
],
[
0.07027246,
0.83382253,
-0.35351424
],
[
-0.7207113,
-0.78545128,
-0.03457848
],
[
-0.51632372,
-0.45136384,
-1.26089533
],
[
-1.01250228,
-0.88085866,
0.88126292
],
[
-0.73729015,
0.86785169,
0.17760473
],
[
-0.14993677,
0.23652066,
-0.7445705
],
[
-1.01422711,
0.01365032,
0.6863056
],
[
-0.83611172,
0.53954597,
0.77584855
],
[
0.1740911,
-0.70018009,
1.36320944
],
[
-0.25620226,
0.36141663,
0.52331335
],
[
-0.44679771,
0.02639722,
-0.48201431
],
[
-0.19648615,
0.25114589,
0.07936406
],
[
-0.36249893,
0.59391913,
-0.20275371
],
[
0.34726703,
0.26896789,
-1.38986367
],
[
0.82092164,
-1.17016019,
0.61276918
],
[
0.35559989,
-0.25828232,
-0.15730337
],
[
0.51888455,
0.53520678,
0.05458659
],
[
0.04598604,
0.46749094,
0.18753966
],
[
-0.22254545,
1.10923891,
-0.15088747
],
[
0.87498709,
0.39929748,
-0.16268707
],
[
0.07910273,
-0.36956316,
-0.55800715
],
[
-0.35309773,
-0.51330171,
-0.59982892
],
[
-0.73779593,
-0.184437,
-0.3741708
],
[
0.46133195,
0.40919651,
-0.42031411
],
[
0.60062791,
0.3537076,
0.48760271
],
[
0.33906201,
-0.67736589,
-0.52849104
],
[
0.46789042,
0.54470866,
0.40164099
],
[
0.3389505,
0.2864259,
0.38753483
],
[
0.15588406,
0.62760825,
0.60888553
],
[
0.2288481,
0.27696883,
0.08669859
],
[
1.09432844,
-0.43135865,
0.10933882
],
[
0.81130482,
1.28401824,
1.08365849
],
[
0.83506327,
0.43989336,
-0.20181871
],
[
-0.23625144,
-0.56131998,
0.47232962
],
[
0.54621157,
0.35642473,
-0.46664906
],
[
-0.27580727,
-0.25188945,
0.39407719
],
[
-0.11374158,
0.18387938,
0.50602556
],
[
0.32510925,
0.33521823,
-0.64606379
],
[
0.54845715,
0.32417363,
1.15118234
],
[
0.86656962,
-0.15345315,
1.13862048
],
[
0.14061411,
-0.52356456,
0.36529736
],
[
-0.50984401,
0.16650101,
-0.49195078
],
[
-1.18584025,
-0.75239857,
-0.04401737
],
[
0.13573118,
0.38661349,
0.4541949
],
[
0.62124584,
-0.28698287,
-0.398503
],
[
0.67264283,
0.31788108,
-0.27455664
],
[
0.44711433,
-0.31742425,
0.7376268
],
[
0.33146593,
0.04322872,
-0.59517195
],
[
-0.27451701,
-1.47002018,
-0.43190426
],
[
0.5381389,
1.19323238,
-0.26196247
],
[
0.34835653,
0.40975739,
-0.3966551
],
[
0.07160463,
-0.08829177,
0.10720055
],
[
0.17971662,
0.17023117,
-0.33523232
],
[
0.19953759,
-0.29719692,
0.35248034
],
[
0.11742644,
0.3762294,
-0.32523177
],
[
0.10601955,
-0.74144266,
-0.88312028
],
[
0.10462094,
-0.30258528,
0.45119302
],
[
0.44205655,
0.74045599,
0.22990809
],
[
-0.15088769,
0.38050958,
0.50851225
],
[
0.82755206,
-0.24003702,
-1.03194431
],
[
0.07605731,
-0.22646277,
0.79565979
],
[
-1.04713649,
0.24847606,
-0.18593098
],
[
-0.15222019,
0.94329214,
-0.30680778
],
[
-0.89123893,
0.00381887,
-0.00740439
],
[
-0.33956066,
-0.8085185,
-0.42162824
],
[
-0.15475644,
0.0420865,
0.66986419
],
[
-0.33695439,
0.07438597,
0.22088247
],
[
0.68174254,
0.42216542,
0.31782339
],
[
0.27525883,
0.26260425,
0.61203235
],
[
-0.31576466,
0.62665452,
-0.02052096
],
[
-0.37460856,
-0.02556876,
-0.25780092
],
[
0.40241838,
0.8014062,
-0.75418229
],
[
-0.38116368,
-0.16627022,
-0.17913006
]
] |
[
[
0.03378585468496683,
-0.0050931581475240064,
-0.004521189215944899
],
[
-0.0050931581475240064,
0.030175395635132714,
0.0029362080116055083
],
[
-0.004521189215944899,
0.0029362080116055083,
0.029596284675732554
]
] | true
| null | null | null | null | null | 2.06375
| 0.981518
| null |
CO_3154058013244068946496766
|
315405801324406894649676691848913770450152452831346223995183283433357643727337655100897646084174702889270505413744003648839028758931705657722481519208461
|
6245207003629143511463714889051316173583250503752373077331295288476841326184509711263717744801252785403845885598482987616274779437613707527925047347245022
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16612161,
1.46675587,
8.48474608
],
[
1.0095064,
10.40199233,
6.5005644
],
[
1.81143503,
5.62250628,
4.12114939
],
[
2.33309085,
7.06857269,
1.23513396
],
[
11.32585639,
5.03307471,
10.33660258
],
[
9.30758669,
8.50846144,
4.68472319
],
[
7.60704439,
0.54677626,
8.17366029
],
[
5.72768485,
2.71360572,
6.25515295
],
[
9.65613965,
2.42709599,
0.05070008
],
[
9.58504388,
0.71401732,
5.32668366
],
[
1.42800529,
10.00913391,
9.78684925
],
[
6.10328009,
6.36036426,
4.48659018
],
[
4.45631151,
10.84527473,
6.03636028
],
[
6.12562808,
2.73570764,
10.16823944
],
[
5.15961469,
6.51739037,
9.52786375
],
[
10.96216612,
5.98486634,
7.11692733
],
[
7.26429454,
4.88963557,
1.19082658
],
[
3.86632694,
0.94038866,
2.96091725
],
[
8.43106395,
8.04799891,
8.25172055
],
[
10.17838709,
5.90951565,
1.9998295
],
[
2.36280407,
2.14407315,
6.07374372
],
[
4.14135871,
9.48272433,
0.2347466
],
[
0.79415509,
2.56702501,
3.06246175
],
[
9.32752522,
10.30503584,
11.14333256
],
[
2.88064047,
7.75005687,
6.76357211
],
[
2.68160178,
1.22565317,
11.23800218
],
[
2.90366302,
4.38136641,
8.49381358
],
[
3.58542001,
4.21498912,
0.48316944
],
[
7.1502932,
8.08402779,
0.45719475
],
[
7.4009628,
10.91283998,
2.27047287
],
[
3.63387695,
8.43398335,
3.85776894
],
[
8.77401626,
3.78735759,
4.68270981
],
[
1.03989328,
5.31735887,
8.44986965
],
[
7.85942839,
7.14724487,
4.95648321
],
[
6.08195119,
0.42895324,
6.76772473
],
[
10.59527277,
10.11836109,
5.45817783
],
[
3.78184418,
8.34058672,
1.91798561
],
[
0.19316114,
4.84428541,
3.08679196
],
[
10.32510773,
2.25957079,
4.22062002
],
[
3.56369299,
6.29365122,
8.08256492
],
[
9.78566474,
7.64916699,
6.60593002
],
[
8.04946348,
9.90563347,
7.81576158
],
[
1.17486891,
6.37977371,
5.92263844
],
[
8.25524608,
8.80545985,
10.23429084
],
[
9.38225194,
1.26557409,
7.38465256
],
[
2.05183338,
9.0054211,
8.07589408
],
[
3.5468413,
6.14331068,
11.14156334
],
[
2.76364132,
0.16092449,
6.73712735
],
[
9.84282199,
4.59773965,
0.38543779
],
[
1.8490309,
3.55179549,
4.65383396
],
[
2.01097687,
3.91454596,
10.40480364
],
[
4.16577128,
2.07732612,
10.40802135
],
[
8.64424883,
0.57200309,
1.12161911
],
[
5.49096747,
3.87208201,
0.68629697
],
[
8.45674396,
9.30339328,
1.37036371
],
[
11.07062573,
9.63096675,
10.96935642
],
[
2.90618396,
5.24588605,
2.11283576
],
[
2.23090498,
8.62884744,
11.20998861
],
[
6.71630919,
4.27189689,
5.26975006
],
[
10.20785242,
7.5011166,
3.30513949
],
[
8.33795385,
10.4661492,
4.16247529
],
[
1.11404043,
0.79637183,
9.93364522
],
[
3.24094908,
10.78878162,
10.13038515
],
[
10.07270108,
6.48178963,
8.95150977
],
[
9.97375705,
4.55384671,
6.1210531
],
[
8.47657102,
6.7328662,
1.28598518
],
[
6.0134142,
9.69488785,
1.16491193
],
[
6.14862877,
5.63703258,
2.71165319
],
[
5.53613295,
8.14225624,
3.98716397
],
[
2.04264092,
9.0571635,
5.3048021
],
[
9.55279171,
0.79634996,
10.02564809
],
[
6.55460228,
6.24989706,
11.11397112
],
[
4.45459814,
8.84499556,
6.50662208
],
[
0.0393106,
10.61888741,
8.28703069
],
[
4.78773815,
4.45441573,
9.49226936
],
[
1.86641893,
1.12960667,
3.91269721
],
[
1.57487457,
2.85036405,
7.77298108
],
[
0.47188136,
6.21436294,
0.64033762
],
[
3.29508089,
11.24579793,
1.37336208
],
[
5.81632782,
0.89050352,
2.47467353
],
[
4.31821821,
1.56072861,
5.09732052
],
[
6.76970763,
6.9592611,
8.26567664
],
[
6.68992584,
0.81998408,
10.00545622
],
[
3.7027212,
6.53784451,
4.84521251
],
[
0.49572236,
1.06731272,
6.37189129
],
[
1.80484203,
7.3407655,
3.17553362
],
[
8.80860538,
4.47200747,
2.80938405
],
[
10.74180307,
3.16156756,
9.77119668
],
[
2.78857427,
2.46569509,
1.59429263
],
[
7.7931274,
3.23218658,
11.21179262
],
[
11.08806044,
2.05935654,
1.38469809
],
[
4.02643106,
10.49019538,
4.03297093
],
[
7.97212207,
1.92994576,
5.21402045
],
[
5.30927535,
8.3379935,
10.43861861
],
[
6.53759266,
2.53773608,
8.12952024
],
[
3.98997891,
3.43004734,
6.93190069
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1516"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9713512036961745151639756
|
9713512036961745151639756633401147120218771177933637671905889395480508567111181080978868186171653818998193427512475854572920348537489493045712854892509052
| 2025-04-16T16:10:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.657402
|
[
[
-0.99625785,
-0.22443658,
0.43370681
],
[
-0.68168358,
0.62329143,
0.57256936
],
[
-0.56245708,
-0.68186268,
-0.58884952
],
[
0.23304768,
0.1193294,
0.29785124
],
[
-0.43340629,
-0.25825845,
0.27462634
],
[
0.57148251,
0.7465334,
0.4365908
],
[
0.10451552,
0.76166313,
0.02356144
],
[
0.92516303,
0.6001374,
-0.23128786
],
[
0.13523324,
0.20670341,
0.43548812
],
[
-0.20173935,
-0.69717848,
0.66404293
],
[
1.36236659,
-0.1451923,
0.38640596
],
[
0.09606699,
-0.6631321,
-0.33472902
],
[
-0.50292968,
0.32213754,
1.38243171
],
[
0.06303861,
0.13949284,
0.22296441
],
[
-0.00186918,
-1.55618549,
0.81719649
],
[
-1.45819804,
-0.74497609,
0.35393601
],
[
-0.10033344,
-0.42611884,
-0.06694589
],
[
0.6257832,
1.93485912,
0.69997459
],
[
2.97708213,
0.64019537,
-0.83283006
],
[
0.92084432,
-0.16990065,
0.83534764
],
[
-0.14433259,
-1.18201705,
0.14380911
],
[
-0.94185479,
0.00250232,
-0.39497058
],
[
0.11247259,
-0.13128045,
0.32756924
],
[
-0.43202579,
0.62168919,
0.27429248
],
[
0.31130326,
1.16345607,
0.69384494
],
[
0.45222288,
-0.45865151,
-0.00321903
],
[
-0.68479772,
-0.53130095,
0.32535252
],
[
-0.41028774,
0.33005824,
0.50237753
],
[
-0.92933004,
0.86858276,
0.32189877
],
[
0.97186278,
-0.50328149,
-0.56859435
],
[
-0.86825434,
-1.25173673,
-1.66805842
],
[
-0.50328059,
-0.26579394,
1.95219257
],
[
0.09498358,
-0.02344557,
0.44957757
],
[
-0.05548444,
-0.36788978,
-0.1202305
],
[
-0.49385637,
0.18252368,
-0.18542493
],
[
-0.1854246,
-0.62439669,
0.26330922
],
[
0.59966914,
0.14550553,
1.13655315
],
[
0.27756003,
0.56107565,
0.25598298
],
[
-0.04351294,
0.57159759,
-0.30320933
],
[
0.42985924,
0.10954354,
0.18246845
],
[
-0.51421077,
1.00509415,
-0.33606498
],
[
0.25000479,
-1.366359,
0.29856916
],
[
0.39944671,
-0.00692791,
-0.66074662
],
[
0.35451827,
0.45204647,
-0.19109414
],
[
0.84595583,
-0.81048299,
-0.64762894
],
[
-0.01596538,
0.0219513,
-0.2816885
],
[
-0.31977681,
-0.35465237,
-0.17611705
],
[
0.74767569,
-0.50212212,
-1.02421128
],
[
-0.57769419,
-0.71030121,
-0.14197175
],
[
-0.49099705,
0.66384979,
-0.37961658
],
[
0.85172769,
-0.10532166,
-0.38321383
],
[
0.3764866,
0.54954627,
-0.38590935
],
[
-0.34676444,
-0.84547275,
-0.02554315
],
[
-0.37370954,
-0.25387173,
0.21461553
],
[
0.44437269,
0.51801445,
-0.15983658
],
[
-0.07260474,
0.05780371,
0.00761298
],
[
0.28930827,
0.11500661,
-0.14711871
],
[
-0.32224339,
-0.36622108,
-0.22543727
],
[
-0.69373759,
-0.35446452,
-0.38745662
],
[
-0.16584777,
-0.27762844,
-0.47115953
],
[
-0.26541469,
0.69185929,
-0.45683576
],
[
0.34249951,
-0.38620486,
0.30380028
],
[
-1.07743185,
0.07860191,
-0.23947769
],
[
0.49153797,
-0.01630563,
0.3454719
],
[
0.83645936,
-0.39724884,
-0.78078563
],
[
0.04754917,
-0.32396035,
0.41906004
],
[
0.05715694,
0.12066498,
0.30160904
],
[
-0.07993986,
0.742643,
0.3030677
],
[
0.11090105,
-0.00320678,
-0.28189394
],
[
-0.75915203,
-0.0934504,
1.47131327
],
[
-0.39494629,
0.12266974,
0.15977905
],
[
-0.52078935,
-0.04059331,
0.16781155
],
[
0.16780411,
0.3183953,
-0.17574506
],
[
0.51728235,
-0.04523027,
0.25238471
],
[
-1.20345776,
0.15299383,
0.06194281
],
[
-0.22311235,
-0.22438338,
-0.22686159
],
[
0.57571467,
0.49796642,
-0.14330871
],
[
-0.30676797,
0.37326766,
-0.41370392
],
[
-0.09027042,
-0.97905601,
-1.23810869
],
[
-0.40084249,
0.44905598,
0.00460706
],
[
0.93730856,
-0.29413655,
-0.13508076
],
[
-0.70481047,
-0.32158921,
-0.9240052
],
[
-0.12398662,
-0.46704448,
0.00570027
],
[
-0.01304484,
0.14798699,
0.69318265
],
[
0.6019798,
0.57339516,
-0.22729781
],
[
0.567412,
0.60292826,
-0.41536514
],
[
-0.2179666,
0.6456947,
-1.60774675
],
[
-0.01385938,
0.09306771,
-0.15280919
],
[
0.15234624,
-0.22231371,
0.47120958
],
[
-0.01150482,
-0.5146104,
-0.1837304
],
[
-0.41745528,
-0.44869247,
-1.29637678
],
[
0.44725345,
-0.09593419,
0.24451401
],
[
-0.20254756,
-0.00030825,
-0.3992674
],
[
0.51655999,
1.6071962,
0.16453478
],
[
-0.36563381,
0.45882463,
0.03637092
],
[
-0.27528699,
0.06729294,
-0.00922442
]
] |
[
[
0.048649441452391466,
-0.003037836507419345,
-0.003222928966109652
],
[
-0.003037836507419345,
0.04093806599627546,
0.004960988618115779
],
[
-0.003222928966109652,
0.004960988618115779,
0.032475559744480326
]
] | true
| null | null | null | null | null | 3.156972
| 0.896436
| null |
CO_4629813571245525814673025
|
4629813571245525814673025687352737188600559584365293427394795735932323443201605957007619316400102781365454573392588294765184207875565022449156071410735969
|
9041816976634079695359944764413897321794725970722721168752640400044561055909913414506373887001792829306961027554246522597887950518516222624332214979720748
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04203422,
1.50129322,
8.28956205
],
[
1.15459558,
10.26110256,
6.24257262
],
[
2.06265933,
5.68782148,
3.96197872
],
[
2.18712227,
7.26586459,
0.71896176
],
[
11.24366808,
5.09441925,
10.14354453
],
[
9.09784667,
8.40450748,
4.79331898
],
[
7.79405858,
0.40885948,
8.36191381
],
[
5.89005442,
2.46387035,
6.43218047
],
[
9.71392251,
2.37134055,
0.05229404
],
[
9.80935597,
0.75967246,
5.35514009
],
[
1.24843123,
9.92721208,
9.61234946
],
[
5.82858459,
6.33443273,
4.46277683
],
[
4.54144085,
10.56876241,
5.98962974
],
[
5.84565811,
2.52047766,
10.36006642
],
[
5.03941926,
6.6111006,
9.68571986
],
[
10.9101943,
6.13553793,
7.03454597
],
[
7.22132495,
4.76912064,
1.25728312
],
[
4.0194371,
1.08170816,
3.09204865
],
[
8.22164977,
7.90249462,
8.44075797
],
[
10.19775757,
5.82726877,
2.06426383
],
[
2.54506369,
2.23557536,
5.98882579
],
[
4.70963234,
10.22296673,
0.07415089
],
[
0.86256167,
2.70646912,
3.08553109
],
[
9.39574498,
10.2483652,
0.01155988
],
[
2.90141456,
7.43111924,
6.58508342
],
[
2.22646935,
1.26501259,
0.14501588
],
[
2.93236701,
4.27158646,
8.61231366
],
[
3.53650649,
4.21025575,
0.55406354
],
[
7.225402,
7.95684916,
0.55211395
],
[
7.48780676,
10.97681433,
2.5072035
],
[
3.47324454,
8.8869439,
3.27036921
],
[
8.62261301,
3.84893517,
4.82284458
],
[
0.916761,
5.2011878,
8.27110236
],
[
7.37643806,
7.47863062,
4.95983358
],
[
6.08031056,
0.33532333,
6.75044354
],
[
10.73457606,
10.21190319,
5.19075533
],
[
3.2651089,
8.95077867,
1.20061044
],
[
0.27673244,
4.65962042,
3.09092793
],
[
10.48820047,
2.10317392,
4.12496088
],
[
3.49474938,
6.22478239,
8.14302235
],
[
9.59243959,
7.68652539,
6.71336385
],
[
7.83947501,
9.84900917,
7.92219909
],
[
1.17140569,
6.54254367,
5.83405631
],
[
8.34055976,
8.61906505,
10.37169416
],
[
9.32732107,
1.27363937,
7.44706297
],
[
1.68970875,
8.78150079,
7.61524427
],
[
3.75791061,
6.23908142,
11.32833575
],
[
2.85516382,
0.12232766,
6.76264864
],
[
10.08218096,
4.38911979,
0.45824624
],
[
2.05982615,
3.74694395,
4.84390859
],
[
1.84484939,
4.3571691,
10.53031502
],
[
3.63679658,
2.32365571,
10.62390855
],
[
8.92885724,
0.61788959,
1.29426096
],
[
5.48216328,
3.70070998,
0.75543272
],
[
8.55856106,
9.23841649,
1.56345608
],
[
11.23520853,
9.85114275,
11.09814374
],
[
2.86149466,
5.13671053,
2.21271675
],
[
1.87116669,
8.17933786,
10.35064091
],
[
6.77913948,
4.3165113,
5.60319415
],
[
10.08168836,
7.22501397,
3.6206667
],
[
8.33472277,
10.32609612,
4.24975124
],
[
0.84184355,
0.89885487,
10.03845275
],
[
3.01997083,
10.79625402,
10.3646763
],
[
9.93198431,
6.36982296,
8.949856
],
[
9.65593583,
4.83529156,
6.23787969
],
[
8.42419235,
6.53673399,
1.3332438
],
[
6.1805082,
9.72562979,
1.39892007
],
[
6.18340596,
5.23498839,
2.88525001
],
[
5.08526236,
7.88751253,
3.49108745
],
[
2.46085476,
9.16958494,
4.99379924
],
[
9.06193313,
0.46164398,
9.99701933
],
[
6.56404874,
6.11386778,
11.16569335
],
[
4.50119103,
8.72028315,
6.670744
],
[
0.11146137,
10.71347217,
8.07638533
],
[
4.85008592,
4.40610845,
9.60033447
],
[
2.13893746,
1.31073776,
4.04476046
],
[
1.65815448,
2.65666328,
7.86811317
],
[
0.31385474,
6.32174601,
0.61946156
],
[
3.56153834,
0.22027344,
1.42539768
],
[
6.06221364,
0.92714521,
2.81003357
],
[
4.42279382,
1.86724463,
5.11378349
],
[
6.68068342,
6.87919143,
8.60069838
],
[
5.84461907,
0.53382081,
10.62778779
],
[
3.77387157,
6.20597511,
5.02576137
],
[
0.37354267,
1.03829151,
6.24753972
],
[
1.91109022,
7.45000265,
2.93482382
],
[
8.79464477,
4.3650531,
2.94992328
],
[
10.5773228,
3.04019284,
9.65777586
],
[
2.69425428,
2.61025858,
1.73787804
],
[
7.7662264,
3.09860653,
11.29836308
],
[
0.18539394,
2.04907226,
1.33481192
],
[
4.26899347,
10.63664739,
3.98090688
],
[
8.04024519,
1.99952212,
5.37145238
],
[
5.30000324,
8.36242534,
10.61300839
],
[
6.64080929,
2.19295699,
8.44252459
],
[
4.1037242,
3.22864077,
7.19460704
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_732"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9715508218340111426839698
|
9715508218340111426839698593181659429198443677057705140255443191901132634521951769152186676225662751650244071263547215077133021934908367139908036154213742
| 2025-04-16T18:25:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.446462
|
[
[
0.37523435,
0.85822662,
0.07013382
],
[
-0.2294966,
0.16169038,
-0.06263118
],
[
0.55782896,
-0.0377981,
0.02509209
],
[
-0.60914693,
-0.70118117,
0.75718642
],
[
-0.98116258,
-0.59066207,
0.21686297
],
[
0.73071915,
-0.22941441,
-0.91514614
],
[
-1.22384207,
-0.67280894,
-0.52472478
],
[
-0.44853806,
0.27333133,
-0.70847042
],
[
-0.43366317,
-0.5457375,
-1.52447631
],
[
0.45781944,
0.83552147,
-1.46713883
],
[
0.83317684,
-0.99538468,
0.56048751
],
[
0.65477047,
0.80504621,
-0.48910591
],
[
2.08158137,
0.07694015,
-0.86400769
],
[
-0.30574817,
-1.09102771,
0.60938149
],
[
0.39848165,
-0.44358351,
-1.28743756
],
[
-0.17035126,
0.16319606,
-0.36371047
],
[
0.46038985,
0.40071043,
-0.07798948
],
[
1.21885578,
-0.10082376,
1.30252973
],
[
0.79759549,
0.03797356,
-0.3137114
],
[
-1.74645458,
1.65893516,
-0.58687783
],
[
0.21733244,
-0.19941068,
0.75787208
],
[
0.69190062,
-0.05647739,
-0.04204282
],
[
-1.00645056,
-0.71054302,
0.30725388
],
[
-0.66809595,
-0.47401281,
-0.59994309
],
[
0.58258491,
0.55507559,
1.44719393
],
[
-0.02931104,
0.93403671,
-0.58827398
],
[
-1.16467552,
0.15916145,
-0.54596921
],
[
-0.56350827,
-0.14442822,
-0.39866226
],
[
0.05160288,
0.46218917,
0.13270968
],
[
-0.96167207,
0.75515796,
-0.62435605
],
[
0.52376187,
-0.54413695,
0.57296208
],
[
-0.67952037,
-0.61913237,
-1.77624941
],
[
0.29492484,
0.27643484,
-0.94711548
],
[
0.23212123,
0.07001478,
0.00604033
],
[
-0.45493756,
-0.54631845,
-0.30844554
],
[
0.14545619,
-0.13312732,
0.050469
],
[
-0.14011964,
0.11003653,
-1.13416543
],
[
0.32720847,
-0.01797414,
0.12624168
],
[
-0.56743362,
-0.70312785,
0.09543985
],
[
-0.16090226,
-0.57344065,
-0.3502337
],
[
-0.11633212,
-0.74323527,
-0.20402027
],
[
-0.14455566,
-0.0400239,
0.19849358
],
[
-0.71505062,
0.32185809,
1.05479465
],
[
0.03757679,
0.18645069,
1.24661644
],
[
-0.16664155,
0.1917122,
0.47179866
],
[
0.02445689,
0.15906977,
0.78520863
],
[
-0.36476169,
0.44908351,
0.35768643
],
[
-0.4209248,
-0.21506756,
0.84274276
],
[
0.59417059,
0.93234421,
0.29555513
],
[
-0.21455513,
1.15986981,
-0.58670947
],
[
0.32104865,
0.05782697,
0.28535752
],
[
0.16309565,
-0.18731202,
0.52090736
],
[
-0.27236097,
0.18915051,
0.27317251
],
[
-0.56002323,
0.03793344,
-0.69369383
],
[
0.08190206,
0.91521147,
-0.40635809
],
[
0.07119557,
-0.00162853,
0.18544255
],
[
0.18846782,
-0.31498882,
-0.33787689
],
[
-0.10445804,
1.03651324,
-0.57294855
],
[
0.37772688,
0.48945569,
-0.31213395
],
[
-0.15729697,
-0.22147648,
0.80773264
],
[
-0.45043648,
-0.52426311,
-0.17498882
],
[
0.11884017,
-0.0685595,
-0.02848663
],
[
0.4932791,
-0.92760574,
0.28010932
],
[
-0.43432257,
0.02214138,
-0.15933664
],
[
0.24311653,
0.36128387,
0.51565014
],
[
0.04031525,
-0.04513057,
-0.87005565
],
[
-0.21756504,
0.3022545,
-0.24853789
],
[
-0.52799544,
0.03718542,
0.79039388
],
[
-0.05508155,
-0.31268374,
0.55021861
],
[
0.0868097,
0.43947711,
-0.97750731
],
[
0.6028947,
-0.60657575,
0.95103126
],
[
0.75344033,
-0.61752473,
0.09110077
],
[
-0.19113161,
0.47382426,
-0.00013638
],
[
0.07670591,
0.21928815,
-0.74456456
],
[
1.26593231,
-0.79942,
-0.28198301
],
[
0.63187943,
-0.8611703,
-0.04783769
],
[
0.1701977,
0.1257495,
0.35408174
],
[
0.66384017,
-0.37832009,
0.94380919
],
[
0.70856578,
-0.62292423,
0.07245496
],
[
0.3544958,
-0.90555206,
-0.05497837
],
[
-1.00280872,
0.02487219,
-0.61850655
],
[
-0.08437956,
0.08711943,
0.79062367
],
[
-0.77259005,
0.01021624,
0.00581377
],
[
-0.15867382,
-0.48446907,
-0.27931003
],
[
-0.52996449,
-0.84821703,
0.24793344
],
[
-0.79690978,
-0.67794167,
0.55194942
],
[
0.38559452,
-0.06647448,
1.08836164
],
[
0.19102305,
-0.11817612,
0.22831862
],
[
-0.03649991,
1.28434437,
-0.60094273
],
[
-0.11785064,
0.42270172,
0.20506029
],
[
1.00853693,
0.69676581,
0.6957585
],
[
-0.31015779,
0.20006567,
-0.03904837
],
[
0.37208103,
0.18389768,
0.20531493
],
[
-0.44297517,
0.68286545,
0.55061646
],
[
0.55953741,
0.20001018,
0.66691823
],
[
-0.25503172,
0.14796473,
0.69215433
]
] |
[
[
0.05137908615774005,
0.0036544988885659816,
-0.0027808897172493306
],
[
0.0036544988885659816,
0.045961619851393604,
0.0011053927120192816
],
[
-0.0027808897172493306,
0.0011053927120192816,
0.03685348952384364
]
] | true
| null | null | null | null | null | 2.479233
| 0.936565
| null |
CO_1088559007951106695377166
|
10885590079511066953771661707802558289292341416758845105183382699821676140371634681077960318429437006420529843464202501063496969894394487385546123903890940
|
5697023691987113433105652133485702020719167179052432689245693287958291768563755238187069401796175447644613463564119272327751028428017673008653597306469478
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01423479,
1.49274507,
8.31309081
],
[
1.07368752,
10.2211046,
6.29019956
],
[
1.98594003,
5.66128665,
3.91870153
],
[
2.26049913,
7.34283054,
0.68646589
],
[
11.28179021,
5.10956663,
10.1855689
],
[
9.08386317,
8.45974698,
4.81921391
],
[
7.85512225,
0.44949768,
8.30355484
],
[
5.91124001,
2.47086397,
6.44778398
],
[
9.74074001,
2.37532243,
0.13562526
],
[
9.81311421,
0.72497628,
5.3548811
],
[
1.22666354,
9.9402354,
9.61946283
],
[
5.75263127,
6.29322262,
4.43732239
],
[
4.47077232,
10.58344959,
6.10665845
],
[
5.88645061,
2.55139249,
10.35712561
],
[
5.07224969,
6.67513533,
9.7457862
],
[
10.93585086,
6.08623682,
7.07526075
],
[
7.19422637,
4.70158575,
1.3247293
],
[
4.02462105,
1.13372236,
2.99965978
],
[
8.32190452,
7.89892332,
8.40601465
],
[
10.23397293,
5.75557922,
2.08883966
],
[
2.49535823,
2.15637194,
5.91216665
],
[
4.67120318,
10.27134153,
0.0109056
],
[
0.92768518,
2.69504554,
3.04704495
],
[
9.37040746,
10.30945482,
11.32542722
],
[
2.87010285,
7.4548602,
6.53797492
],
[
2.22134488,
1.20620078,
0.11849226
],
[
2.95857713,
4.23882944,
8.65672561
],
[
3.58701748,
4.24073519,
0.56315064
],
[
7.22132235,
7.99109193,
0.59474819
],
[
7.54465777,
10.96706298,
2.48008532
],
[
3.47253372,
8.86384884,
3.26272392
],
[
8.59330074,
3.8377162,
4.9193668
],
[
0.91996987,
5.19985092,
8.38535057
],
[
7.37029983,
7.44475832,
4.88977889
],
[
6.04972881,
0.36345676,
6.92627421
],
[
10.64073022,
10.13334272,
5.32250804
],
[
3.4615402,
8.91784593,
1.27336655
],
[
0.28508788,
4.72101231,
3.07476689
],
[
10.52448324,
2.28070414,
4.14469617
],
[
3.54343802,
6.3133004,
8.24048005
],
[
9.65982493,
7.79328069,
6.68081982
],
[
8.04837652,
9.85102572,
7.91210593
],
[
1.20307541,
6.37047906,
5.69732029
],
[
8.35742221,
8.64888228,
10.31270504
],
[
9.46897105,
1.07133029,
7.31338039
],
[
1.49037096,
8.6610407,
7.54514618
],
[
3.74920238,
6.25741829,
11.32945386
],
[
2.79539069,
0.11299313,
6.52012374
],
[
9.90707992,
4.30515331,
0.48475048
],
[
2.05711828,
3.67180886,
4.6928356
],
[
1.84112446,
4.35066253,
10.56301743
],
[
3.55513215,
2.38335089,
10.51372629
],
[
8.91757856,
0.5371449,
1.26656531
],
[
5.46332133,
3.57060141,
0.91476348
],
[
8.62833783,
9.2413462,
1.58865686
],
[
11.19683059,
9.87937645,
11.05916317
],
[
2.82184633,
5.13450399,
2.17887017
],
[
1.83605845,
8.11515494,
10.32572859
],
[
6.67449465,
4.24287409,
5.55770045
],
[
10.03943309,
7.34512624,
3.48239122
],
[
8.47235065,
10.64253717,
4.23801269
],
[
0.80387358,
0.85053263,
10.04498718
],
[
2.93145928,
10.89281069,
10.25519499
],
[
10.03834523,
6.39943875,
8.93821001
],
[
9.86633115,
4.72951389,
6.10729064
],
[
8.30501703,
6.51731718,
1.53042444
],
[
6.2128637,
9.72345406,
1.38912737
],
[
6.1104304,
5.30833828,
2.81851385
],
[
5.09238185,
7.83734834,
3.3204686
],
[
2.34745967,
9.00683129,
5.1754014
],
[
8.94322685,
0.59409595,
9.94916308
],
[
6.38685264,
6.20920097,
11.26145661
],
[
4.50286837,
8.70178074,
6.68082152
],
[
0.16041602,
10.72887854,
8.12530656
],
[
4.58152276,
4.51972957,
9.83715257
],
[
2.02240838,
1.2958565,
3.99120998
],
[
1.66310481,
2.65708429,
7.80709402
],
[
0.09438207,
6.43593883,
0.45356204
],
[
3.44005938,
0.11050096,
1.35703223
],
[
6.00791416,
1.0361466,
2.63683838
],
[
4.56326134,
1.7137061,
5.11095144
],
[
6.67489141,
6.91241477,
8.35319776
],
[
5.88503543,
0.53385242,
10.60558504
],
[
3.75931129,
6.28064863,
5.05279062
],
[
0.47170394,
1.15611272,
6.18649417
],
[
2.0187503,
7.5186671,
2.80919711
],
[
8.64765041,
4.29254375,
2.84280781
],
[
10.52644382,
3.03089297,
9.63879705
],
[
2.76216452,
2.42503854,
1.84031791
],
[
7.69431933,
2.95411045,
11.23128081
],
[
0.1350163,
1.86186207,
1.16800966
],
[
4.31374236,
10.58979414,
4.05319191
],
[
7.99646475,
1.9885652,
5.38440228
],
[
5.41493689,
8.55292143,
10.43063649
],
[
6.57552649,
2.32838489,
8.40676682
],
[
4.07164152,
3.2728514,
7.07392489
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_693"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9714548672771515174172107
|
9714548672771515174172107112704794984262352998997865158708496167457581313730580248392386613359098405154573497118753279498487084573440495754321212296796986
| 2025-04-16T18:16:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.928338
|
[
[
-0.42505519,
0.09434279,
-0.39879263
],
[
0.04014941,
0.14260089,
0.06526902
],
[
0.49964199,
0.40304843,
-1.59530592
],
[
-1.10484124,
-0.28976998,
1.30411224
],
[
-0.48999253,
0.00753719,
-0.16267917
],
[
-0.7153405,
0.10968928,
0.6887269
],
[
0.02219305,
-0.66812152,
-0.83716326
],
[
0.33791219,
-1.04382275,
0.43207927
],
[
-1.0794658,
1.21155427,
0.64232074
],
[
0.30167247,
0.89420037,
1.06459434
],
[
1.59215591,
0.74307966,
1.37938137
],
[
-0.44265828,
0.90516818,
-0.27826976
],
[
0.27274154,
0.17494403,
-0.17153215
],
[
2.86474805,
-0.39301692,
0.976522
],
[
1.0722675,
-0.11778494,
-0.11450109
],
[
-0.99239428,
0.75862033,
0.24137799
],
[
-0.91795725,
0.61892619,
-1.34066106
],
[
0.05248726,
-0.19770231,
-0.20703952
],
[
0.60334683,
-0.22137878,
-0.05613977
],
[
-0.22187149,
0.5187027,
-1.18347948
],
[
0.15860497,
0.08234662,
-0.02397446
],
[
-1.23211982,
0.40174885,
-0.52943968
],
[
-0.058854,
-0.70879829,
-0.42868197
],
[
0.52797531,
1.58869271,
-1.05256515
],
[
0.36102524,
1.02930323,
-0.13620648
],
[
-0.1801087,
-0.88911219,
0.45440692
],
[
-0.26155047,
-0.35189335,
0.48197741
],
[
0.27203434,
-0.28987579,
1.67207724
],
[
-0.26465322,
0.20695791,
-0.27039061
],
[
-1.2871574,
0.06219744,
-0.37831905
],
[
0.11191692,
-0.97497401,
0.29041593
],
[
-0.09949699,
-1.06965225,
0.43421373
],
[
0.16653569,
0.08643425,
0.55830727
],
[
0.42060251,
0.29701156,
-0.86727883
],
[
-0.14727993,
-0.23399559,
-0.5112431
],
[
0.04686428,
0.07529949,
0.25952901
],
[
0.46924002,
0.21835175,
-0.96511263
],
[
-0.07370098,
1.38165671,
-0.02685003
],
[
0.33940835,
0.32794595,
-0.4223098
],
[
-0.7062612,
0.17278618,
-0.16273862
],
[
1.12637615,
-0.47712729,
0.32817526
],
[
-0.21620852,
0.84001721,
0.29295598
],
[
-0.41068086,
0.63980832,
0.39047524
],
[
-0.96921519,
-0.79099195,
-0.20974414
],
[
-0.03244171,
-0.04172637,
-1.27375399
],
[
0.11457412,
-0.10174043,
0.39945398
],
[
0.72334667,
-0.35757502,
-0.65589932
],
[
0.4446256,
0.3765273,
0.09652911
],
[
-0.34882932,
-0.02506971,
0.82958652
],
[
-0.02327919,
0.17398169,
-0.05689732
],
[
-0.26121144,
0.08599812,
-0.78057473
],
[
-0.30222106,
0.07583382,
-0.42126104
],
[
0.39592611,
0.9903944,
-0.09970322
],
[
-0.27229611,
0.24977717,
-0.16729273
],
[
-0.29171162,
-0.42204805,
0.57587913
],
[
0.42424675,
-0.76923622,
-0.28796287
],
[
-0.42771796,
-0.28374638,
-0.40241401
],
[
0.11029976,
-0.71574599,
0.35860474
],
[
0.8562034,
0.5670338,
0.06839493
],
[
-0.03965847,
-1.25412797,
-1.23153265
],
[
0.56885514,
0.03493892,
0.6998292
],
[
-0.53700962,
0.39000127,
-0.67514979
],
[
-0.04384916,
0.45714014,
0.35546011
],
[
1.43198953,
-0.29619345,
-0.82711466
],
[
-0.72847811,
-0.6546805,
-0.51490026
],
[
0.71927202,
-0.35830749,
0.27917682
],
[
0.0992472,
-0.31803024,
-0.20976271
],
[
0.52564206,
-0.57507011,
-0.48480942
],
[
-0.3546565,
-0.89661664,
0.20444487
],
[
0.53673977,
-0.6715858,
-0.72382246
],
[
0.02344919,
-0.40221554,
0.4656564
],
[
-0.35059651,
0.73065343,
-0.21346301
],
[
-0.76809482,
-0.22236255,
0.41554168
],
[
-0.23442129,
0.54265902,
0.03304034
],
[
-1.03404631,
0.8123015,
-0.34390459
],
[
-0.06446975,
-0.37852092,
0.22167601
],
[
-0.04412395,
0.21316036,
0.93738831
],
[
0.73572008,
0.04625209,
0.60017541
],
[
0.71701031,
-0.81628989,
0.00555002
],
[
-0.61831132,
-0.05951652,
-0.07859366
],
[
-0.03177544,
0.41362772,
-0.29018945
],
[
-0.41242545,
-0.31666043,
0.30104746
],
[
-0.43505076,
0.00600884,
-0.25534957
],
[
-0.03902053,
-0.6325193,
0.02692313
],
[
0.33993199,
-0.43478151,
0.26014061
],
[
-0.55972558,
-0.28199206,
0.48590674
],
[
0.25665297,
-0.34251753,
0.44710559
],
[
0.47665964,
-0.22216577,
-0.18123034
],
[
-0.44018437,
0.86003582,
-0.35103054
],
[
0.75620718,
0.01930107,
0.3629563
],
[
0.30772255,
0.05536553,
0.43825501
],
[
-0.28950746,
-0.54163172,
0.17059932
],
[
0.41225739,
0.52586742,
0.2353913
],
[
-0.11754982,
-0.68251721,
0.86491843
],
[
-0.00793148,
-0.09752333,
-0.29425718
],
[
-1.17227056,
0.2552333,
1.05389299
]
] |
[
[
0.05623397827076819,
-0.0013069910413212793,
0.0017763098731143339
],
[
-0.0013069910413212793,
0.03959771393263861,
0.006224857247648586
],
[
0.0017763098731143339,
0.006224857247648586,
0.04328816279029804
]
] | true
| null | null | null | null | null | 3.052022
| 0.940291
| null |
CO_1410537448217498161816166
|
1410537448217498161816166280585820307189354636450145736030001931966175096955896503308838775921412739556303655742510183141604561870022011510253415451552818
|
1211202993516237716102888200376975508171243474645597610667753413709015603746950580244747678307936039665360735859512458822370874122194187863247428636228382
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22280177,
1.40219182,
8.35706159
],
[
0.91053903,
10.26331001,
6.35003284
],
[
2.05375034,
5.59560562,
4.02042878
],
[
2.29469069,
7.21688694,
0.9003285
],
[
11.15371813,
5.07246439,
10.19919948
],
[
9.16784404,
8.50742626,
4.82337526
],
[
7.58427879,
0.53838095,
8.46558351
],
[
5.9019807,
2.68064001,
6.33245572
],
[
9.73516032,
2.23176104,
11.2636346
],
[
9.51830444,
0.66379297,
5.31946447
],
[
1.33889078,
9.95923925,
9.63256829
],
[
5.94426361,
6.56945328,
4.5376612
],
[
4.52286786,
10.82011565,
6.0599705
],
[
5.92530372,
2.70433566,
10.2203743
],
[
5.16355976,
6.52372404,
9.65734727
],
[
10.96378093,
6.04956952,
7.06757818
],
[
7.26534638,
4.77771569,
1.38404618
],
[
4.02641656,
1.10298086,
2.98904932
],
[
8.33499638,
7.99099235,
8.32792617
],
[
10.27631339,
5.88217869,
2.15700674
],
[
2.43312671,
2.06596926,
5.8622278
],
[
4.32345756,
9.7236231,
0.18781699
],
[
0.70548447,
2.59819985,
3.06065242
],
[
9.47455538,
10.22363188,
11.31483715
],
[
2.87721894,
7.55120013,
6.6943123
],
[
2.48475604,
1.30186966,
11.32166581
],
[
2.88652583,
4.25984927,
8.43148745
],
[
3.62541536,
4.25145169,
0.45940186
],
[
7.29675767,
8.01476752,
0.4583771
],
[
7.47969072,
10.92039871,
2.35140711
],
[
3.55170916,
8.69119758,
3.73242173
],
[
8.62229023,
3.86708715,
4.79776866
],
[
0.99126503,
5.24786159,
8.35377511
],
[
7.55644605,
7.36197,
5.34518583
],
[
5.99389747,
0.50599532,
7.04901879
],
[
10.47932479,
10.10001175,
5.30499176
],
[
3.58238176,
8.6392713,
1.72741916
],
[
0.29715373,
4.58609083,
3.03544066
],
[
10.22156005,
2.17589876,
4.16199152
],
[
3.73154822,
6.22321438,
8.07495712
],
[
9.69913496,
7.76433051,
6.71730664
],
[
7.91509659,
9.85080128,
7.94527013
],
[
1.35752767,
6.24577163,
5.89055893
],
[
8.59562228,
8.68341203,
10.32335289
],
[
9.31536397,
1.12538131,
7.41405183
],
[
1.64849921,
8.73118569,
7.80288112
],
[
3.61205363,
6.23241987,
11.13855908
],
[
2.69236077,
0.03826952,
6.62790289
],
[
10.08713288,
4.37079605,
0.40381919
],
[
2.01422505,
3.66327499,
4.67393666
],
[
2.07954637,
3.93403744,
10.45751325
],
[
4.08654113,
2.15803127,
10.72448086
],
[
8.81429112,
0.45854421,
1.16634421
],
[
5.54057097,
3.74164761,
0.88514509
],
[
8.63200306,
9.2552513,
1.5075409
],
[
0.02238357,
10.02898158,
11.17528541
],
[
3.01311464,
5.29268662,
2.14368307
],
[
2.36189601,
8.59640742,
10.76764883
],
[
6.63273551,
4.30632864,
5.31561831
],
[
10.18950127,
7.35844085,
3.69617498
],
[
8.26446086,
10.48315689,
4.13945523
],
[
1.10523409,
0.79591309,
9.92912179
],
[
3.21052131,
10.82860273,
10.15196058
],
[
9.85231729,
6.25139992,
9.05246196
],
[
9.94208608,
4.77367671,
6.05036984
],
[
8.45727691,
6.58950013,
1.3465209
],
[
6.17808946,
9.7663874,
1.16540726
],
[
6.19288324,
5.72230195,
2.84069247
],
[
5.51948169,
8.3413782,
3.71462663
],
[
2.05081032,
9.02350669,
5.27389169
],
[
9.47052093,
0.6543925,
9.9122539
],
[
6.57008864,
6.07683352,
11.18113836
],
[
4.49065999,
8.86931739,
6.36516108
],
[
0.05540955,
10.60808298,
8.16547729
],
[
4.78136981,
4.3548164,
9.62771902
],
[
1.99028265,
1.27372253,
3.9208401
],
[
1.65736594,
2.68636166,
7.63793385
],
[
0.28518542,
6.42975028,
0.45765042
],
[
3.35757956,
0.0570878,
1.35456658
],
[
6.0345045,
0.93540695,
2.68150265
],
[
4.44107473,
1.57359648,
5.14604586
],
[
6.70264145,
6.98132676,
8.38936248
],
[
6.62572886,
0.76998077,
10.15077936
],
[
3.75299959,
6.71513477,
4.85386353
],
[
0.26451806,
1.03257745,
6.18334909
],
[
1.87134264,
7.40133226,
2.95630669
],
[
8.74865925,
4.53737252,
2.90800371
],
[
10.5886025,
3.06750476,
9.57226086
],
[
2.87187207,
2.49452936,
1.76974183
],
[
7.76770661,
3.10980624,
11.24981017
],
[
0.04012938,
1.99339975,
1.21405828
],
[
4.09546496,
10.64781991,
4.03767802
],
[
7.83082524,
2.00481971,
5.25956637
],
[
5.432905,
8.45952265,
10.34963609
],
[
6.67358534,
2.66112214,
8.24677781
],
[
4.09115611,
3.41894053,
6.8412806
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2570"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9724868566738580534759945
|
9724868566738580534759945360310971994088000914166868212905534525529959615119705773849806690221849165904889495713076930462773275456478394175126459890001295
| 2025-04-16T18:23:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.286771
|
[
[
0.42511029,
-0.72430606,
0.04523761
],
[
-0.49632257,
-1.33929294,
0.42264415
],
[
0.73747131,
0.69899949,
0.35955956
],
[
1.22642953,
-0.716464,
-1.51380247
],
[
0.42030166,
1.56758803,
-0.13664337
],
[
0.9985389,
-1.24570337,
-0.01914528
],
[
0.20304561,
-1.38569793,
-0.6337871
],
[
1.1074501,
-0.0410958,
-0.95823807
],
[
0.64214483,
-0.16772498,
-0.09183932
],
[
0.24394422,
-0.90598794,
0.27647062
],
[
0.16875582,
-0.86651837,
-0.51382037
],
[
-0.11408091,
-0.02091483,
0.18731933
],
[
0.88187829,
1.28100495,
0.97366627
],
[
0.6000093,
0.072969,
0.62223042
],
[
0.69745959,
1.22997278,
-0.4462539
],
[
-0.8660985,
0.83601428,
-0.78776386
],
[
-0.61725353,
-0.92792008,
0.12173372
],
[
0.96700002,
1.56845227,
-0.78760132
],
[
-0.11701363,
0.6821421,
-0.66558019
],
[
-1.82767284,
-0.40677685,
-0.43252592
],
[
-1.31307119,
0.14722565,
0.30652631
],
[
0.88352377,
-1.21361673,
0.20539483
],
[
-1.05126248,
0.87515542,
-1.5435614
],
[
-0.71818921,
0.52577601,
-1.31595203
],
[
-0.45044127,
0.00159481,
0.43656433
],
[
-0.29711406,
-0.64487964,
0.70738036
],
[
-0.44482157,
1.02680657,
-0.86058834
],
[
0.03578101,
0.88654196,
0.58606448
],
[
-0.84513406,
-0.93903689,
-1.18963224
],
[
-0.94101499,
-0.0808224,
-1.09564563
],
[
-0.5849535,
0.23953457,
-0.2150142
],
[
0.99290032,
0.39160141,
0.78395711
],
[
0.11414581,
-0.72602404,
0.13134432
],
[
-0.08096695,
-0.11633158,
-0.97751304
],
[
-0.70119203,
-0.75644525,
0.75761026
],
[
0.53476057,
1.0358086,
0.3952503
],
[
0.89990531,
0.48703392,
0.60593
],
[
0.09954945,
-0.1308833,
0.21522322
],
[
0.12488831,
-0.35803623,
-0.08538141
],
[
0.11587878,
-0.20698719,
-0.03269545
],
[
-0.18878764,
0.02949919,
0.70046617
],
[
0.02425321,
-0.52064266,
0.31627074
],
[
0.24340895,
-0.19701199,
-0.51163831
],
[
0.4531647,
0.38951689,
0.34373102
],
[
0.81065291,
1.01002368,
-0.79469959
],
[
-0.10179509,
0.13846195,
0.12325385
],
[
-1.19978141,
0.62482486,
0.65595736
],
[
0.27837988,
-0.17778778,
0.14389441
],
[
0.3604127,
-0.79664513,
0.26996759
],
[
-0.46665705,
0.66445734,
-0.6225933
],
[
-0.1974946,
-0.32481802,
0.57674356
],
[
0.37980107,
0.03444193,
-0.84757777
],
[
0.28901969,
-0.22571465,
-0.1648674
],
[
0.58249086,
-0.19087562,
0.42403134
],
[
-0.05044878,
0.41335903,
0.39212887
],
[
0.55693391,
-0.27664643,
-0.37394724
],
[
-0.36510628,
0.39199991,
0.26154071
],
[
-0.1321938,
-0.42346514,
1.06850957
],
[
-1.11630865,
0.15255734,
-0.08915422
],
[
-0.71283378,
0.2554306,
0.93822689
],
[
-0.1857272,
0.30713516,
0.36062671
],
[
-0.74152322,
0.3230627,
-0.69219312
],
[
-1.01255652,
-0.00853057,
-1.08753599
],
[
-0.15377876,
-0.079424,
0.22532517
],
[
0.57848523,
0.00454174,
0.47114141
],
[
0.04974902,
0.47046992,
0.79013235
],
[
0.54198171,
-0.12051554,
0.31347332
],
[
0.76312779,
0.24991171,
0.25829515
],
[
0.63790674,
-0.04431677,
-0.25122603
],
[
0.56306018,
0.18040945,
-0.95289241
],
[
0.23560971,
0.13865383,
0.65597308
],
[
-0.31883809,
1.35899771,
-0.99748041
],
[
0.27745282,
0.17659624,
-0.16251025
],
[
-0.39318258,
0.68052928,
-0.60162459
],
[
0.08976764,
-0.13970399,
-0.63559666
],
[
0.54737724,
-0.86283974,
1.08463272
],
[
0.78010118,
-0.23133412,
-0.1892975
],
[
-0.08476577,
0.06430317,
-0.06810937
],
[
0.23451855,
0.0618398,
0.87758497
],
[
-0.6149128,
-0.3838083,
0.79893125
],
[
-0.83941251,
0.09176483,
0.03901531
],
[
-0.27267943,
0.08870682,
0.36633891
],
[
-0.53062154,
0.53886184,
0.97053234
],
[
0.061491,
-0.36933713,
-0.24988038
],
[
-0.84171214,
0.37522271,
0.59837578
],
[
0.28028846,
-1.17132031,
0.46713494
],
[
0.62835262,
0.43875237,
-0.46886701
],
[
-0.73100305,
-0.15056076,
0.09148709
],
[
0.21646102,
0.38655492,
0.21140968
],
[
-0.89478783,
-0.09804424,
-0.06665647
],
[
0.00934655,
0.05846732,
0.29220907
],
[
-0.56429908,
-0.99708715,
0.11504948
],
[
0.24185154,
-1.37164578,
0.28936392
],
[
0.02691464,
-0.35161231,
0.38452194
],
[
-0.2201488,
0.13879884,
-0.49925349
],
[
0.51402579,
-0.30903762,
0.52818391
]
] |
[
[
0.05101788903222523,
-0.004088959228932472,
-0.00045080323269188475
],
[
-0.004088959228932472,
0.03753556743324063,
0.011200072006443301
],
[
-0.00045080323269188475,
0.011200072006443301,
0.034403505302977894
]
] | true
| null | null | null | null | null | 2.075825
| 0.990013
| null |
CO_4736469072717905141358591
|
4736469072717905141358591059225516623854492009747481304921479308098580422637339132818440129863569901185557793471779000414590292430763639182057334273780550
|
1156710439130994835709633155433126574355241768349308607888540021500575842434814531813556222064695720611748902241463150633871736841061133965621205970444203
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25864575,
1.43947873,
8.39039879
],
[
1.0540099,
10.36530271,
6.34525007
],
[
1.99349877,
5.56795189,
3.97338078
],
[
2.18130217,
7.1538313,
0.84619568
],
[
11.19476578,
4.92491477,
10.14488108
],
[
9.10612891,
8.60737839,
4.73959549
],
[
7.5918236,
0.45220601,
8.38177768
],
[
5.86367458,
2.66094778,
6.4216236
],
[
9.6492514,
2.37815153,
0.08290852
],
[
9.60670531,
0.79420584,
5.34752312
],
[
1.45374966,
9.98785339,
9.74617786
],
[
5.79920967,
6.41979512,
4.46891065
],
[
4.62241711,
10.50128349,
5.96075082
],
[
5.94757512,
2.56631566,
10.25559493
],
[
5.17338452,
6.35200588,
9.75327299
],
[
10.88173141,
5.9661344,
6.98299379
],
[
7.29475347,
4.83916933,
1.26504182
],
[
4.07424528,
1.05267063,
3.03563677
],
[
8.44389172,
7.84772915,
8.41058352
],
[
10.3795171,
6.00184945,
2.04731844
],
[
2.64291963,
2.09873183,
5.90343598
],
[
4.45731598,
9.89356977,
0.15868453
],
[
0.75961083,
2.6040391,
3.20841934
],
[
9.52279831,
10.35812499,
0.02292829
],
[
2.92105853,
7.49662092,
6.72336455
],
[
2.44127855,
1.26875429,
0.09116822
],
[
2.78782233,
4.2110086,
8.58606581
],
[
3.59595808,
4.13907478,
0.51106393
],
[
7.31676192,
8.12635182,
0.56776335
],
[
7.50729381,
11.1238071,
2.40761698
],
[
3.22509462,
8.85088795,
3.40883672
],
[
8.44058293,
3.90442788,
4.69452824
],
[
0.95519106,
5.2889669,
8.32463211
],
[
7.34306698,
7.64381445,
5.00822685
],
[
6.13148036,
0.52122699,
6.65290109
],
[
10.52870271,
10.0318159,
5.38538761
],
[
3.24734541,
8.81163343,
1.32578521
],
[
0.28416724,
4.74332416,
3.07650643
],
[
10.31525249,
2.27479804,
4.2007847
],
[
3.56468467,
6.20642557,
8.20231555
],
[
9.65004571,
7.63932693,
6.53392732
],
[
7.93189197,
9.85205161,
7.96707068
],
[
1.15798255,
6.49910572,
5.86370483
],
[
8.48223908,
8.67634126,
10.36420567
],
[
9.36231103,
0.97167544,
7.35998586
],
[
1.86113698,
8.92205668,
7.75647358
],
[
3.79272111,
6.14255806,
11.23757516
],
[
2.9636752,
0.11297885,
6.50771131
],
[
9.87577818,
4.51942753,
0.3166775
],
[
2.01211832,
3.64231679,
4.75358794
],
[
1.92877791,
4.16375372,
10.42979278
],
[
3.93491287,
2.21280693,
10.71365163
],
[
8.86219235,
0.67794437,
1.23502101
],
[
5.50263906,
3.72986148,
0.73562798
],
[
8.60490674,
9.38202569,
1.54892922
],
[
0.03965909,
10.02865314,
11.29733991
],
[
2.85061296,
5.25202577,
2.12188139
],
[
2.02049754,
8.23674119,
10.41291481
],
[
6.68009632,
4.47144405,
5.50555665
],
[
10.10824709,
7.48941136,
3.3539796
],
[
8.40750755,
10.65835979,
4.16154672
],
[
1.07290759,
0.86671202,
10.06041973
],
[
3.2469823,
10.87860966,
10.2963565
],
[
9.99324161,
6.29477013,
8.87687227
],
[
9.74742411,
4.75108264,
5.89775705
],
[
8.50871579,
6.58212029,
1.22481444
],
[
6.15940839,
9.88733002,
1.30231967
],
[
6.05682168,
5.53198634,
2.77211266
],
[
4.84575678,
7.95747228,
3.61331087
],
[
2.26175682,
9.10573068,
5.21939609
],
[
9.31982691,
0.62731951,
9.94260373
],
[
6.57510016,
6.03413505,
11.20216443
],
[
4.54786674,
8.70681594,
6.66293919
],
[
0.25163783,
10.70450199,
8.23149833
],
[
4.67756031,
4.30848499,
9.66978575
],
[
2.10277002,
1.26602613,
3.79912265
],
[
1.51483996,
2.66834088,
7.77277307
],
[
0.34358597,
6.32604003,
0.49655701
],
[
3.46210158,
0.04323946,
1.37069442
],
[
6.0691889,
1.14821908,
2.39049508
],
[
4.58866808,
1.89464809,
4.92996617
],
[
6.83468023,
6.83475036,
8.46077944
],
[
6.37513086,
0.56449534,
9.93440136
],
[
3.69396912,
6.25871723,
5.11139613
],
[
0.52762717,
0.99111865,
6.0626854
],
[
1.72244877,
7.55320297,
2.8648618
],
[
8.62892346,
4.37643466,
2.80040696
],
[
10.71261758,
3.01409714,
9.66089228
],
[
2.71628018,
2.55980559,
1.69395529
],
[
7.78083167,
3.07630442,
11.22420686
],
[
11.30884461,
2.15649068,
1.34852759
],
[
4.40562627,
10.64446138,
3.96350753
],
[
7.85097496,
2.15564753,
5.32047608
],
[
5.4563191,
8.38003429,
10.57021713
],
[
6.67963498,
2.57578139,
8.31732058
],
[
3.94622226,
3.29118975,
7.0031996
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1249"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9722313742078026113597542
|
972231374207802611359754247765891692535262904303727470415922670254641060099062210781238414105636871810132303440424657212655594055128610479188134147070962
| 2025-04-16T16:06:34
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.140032
|
[
[
0.85019887,
-0.18337442,
0.66322235
],
[
0.19733303,
0.36552425,
-0.55172098
],
[
-0.82392306,
-1.79238051,
-0.57418974
],
[
0.73729664,
0.9562414,
-1.21501162
],
[
1.34689737,
-0.76194114,
1.32010394
],
[
-0.72687417,
1.05594984,
0.1562702
],
[
-0.47182006,
-0.31334005,
0.73564384
],
[
-0.43047038,
-1.02419707,
1.08202891
],
[
0.38999337,
-0.24938145,
0.10361221
],
[
0.30216541,
-0.35312085,
-1.52401002
],
[
0.66310511,
0.43772984,
0.63059685
],
[
0.73591069,
0.55532331,
-1.13564221
],
[
-0.24501963,
-1.00004898,
-0.66170548
],
[
0.80860619,
-1.42493474,
-0.31463288
],
[
0.1620847,
0.60631422,
0.37305055
],
[
0.8594212,
0.49814221,
-0.84813628
],
[
-0.60397979,
-0.29783076,
-0.45641233
],
[
-0.34185666,
-1.16107573,
-0.38617318
],
[
0.81690913,
1.85807732,
0.25847636
],
[
1.00966318,
0.23274998,
0.51421535
],
[
1.18509218,
0.43512458,
-0.38086382
],
[
-0.32629541,
0.6812818,
-0.39949253
],
[
-0.56221363,
-0.4547518,
0.4494474
],
[
-0.04686293,
0.73595227,
-1.46411535
],
[
1.49395768,
1.25989703,
0.74245252
],
[
1.04062954,
-0.76837497,
-0.34168104
],
[
-0.25110474,
-1.35156555,
-0.43289946
],
[
1.48781229,
-1.12704647,
-0.35681847
],
[
-0.1058473,
0.38447995,
-1.1610612
],
[
-1.30380354,
0.21067904,
-0.72817592
],
[
0.90236013,
1.53844826,
-1.10297867
],
[
0.27347711,
-0.20513674,
-0.63405088
],
[
-0.32940405,
0.20199885,
0.7452941
],
[
0.30434938,
-0.16597511,
-0.14034638
],
[
-0.01462338,
0.42430701,
-0.28674264
],
[
-0.05044346,
0.07365697,
-0.32499983
],
[
-0.89822631,
-0.37139628,
0.86854778
],
[
0.4352075,
-0.14246891,
-0.0072295
],
[
-0.29292316,
0.23945288,
0.64058177
],
[
-0.28205344,
0.41958688,
-0.30488571
],
[
-0.22484024,
0.45471498,
0.09350518
],
[
0.04568632,
-1.14414866,
-0.0251978
],
[
-0.51874379,
-0.06495903,
0.44891095
],
[
-0.22901511,
-1.220164,
-0.33786473
],
[
0.75252669,
0.4720852,
0.05379077
],
[
-0.12799406,
-0.20676404,
0.33712459
],
[
-0.03348889,
-0.14455785,
-0.15033591
],
[
-0.73005628,
-0.18428634,
0.63713317
],
[
-0.05235301,
1.05664191,
0.06294419
],
[
0.56035551,
0.14164236,
-0.54970614
],
[
0.2381482,
-0.14660195,
-0.2897767
],
[
-0.46903503,
0.04091569,
0.28229071
],
[
0.48651008,
0.40259494,
0.30003135
],
[
-1.22898908,
0.03167989,
0.09467871
],
[
0.49816262,
-0.17662483,
1.56127369
],
[
0.45642877,
-0.18388026,
0.11686914
],
[
-0.48868833,
0.79604248,
0.81478012
],
[
-0.25985204,
-0.44605977,
0.83507348
],
[
0.67913131,
-0.07103137,
0.00480708
],
[
-0.19399874,
-0.08368635,
-0.01186428
],
[
0.34585896,
-0.22478947,
0.63968567
],
[
-1.22418468,
-0.10141521,
-0.84667359
],
[
-0.4393218,
0.18705751,
0.64907262
],
[
-0.4922139,
0.53929003,
-0.8815649
],
[
-0.63935679,
-0.41752317,
0.1280651
],
[
0.08080269,
-0.08315766,
0.29738034
],
[
-0.83021867,
0.71046121,
0.62326071
],
[
-1.038141,
0.34190447,
1.04034102
],
[
-0.35315844,
0.18856023,
0.02244571
],
[
-0.1332759,
-0.18716844,
0.08859129
],
[
0.06252334,
0.49401664,
-0.14268009
],
[
-0.21679818,
-0.9102838,
-0.39930182
],
[
-0.18768459,
-0.27613625,
-0.60208067
],
[
0.13734878,
0.27965797,
0.2543025
],
[
-1.18000333,
0.64371723,
-0.45114486
],
[
0.24934686,
0.49932047,
-0.30742735
],
[
-0.34146266,
0.05367658,
0.59721251
],
[
-0.00174968,
0.09883468,
0.92347894
],
[
-0.21868729,
0.34807697,
0.29894019
],
[
0.71901537,
-0.3604842,
-0.10648272
],
[
0.62521051,
0.61187488,
0.68478254
],
[
-0.4741295,
-0.16953184,
-0.53034234
],
[
-0.40046589,
-0.02032463,
0.15299286
],
[
-0.43224016,
-0.55894066,
0.35473836
],
[
-1.51862022,
-1.05522227,
0.38181477
],
[
0.26784413,
0.18498291,
0.40213231
],
[
1.3895124,
-0.10303225,
-0.30515408
],
[
-0.33411345,
-0.22834853,
-0.22480218
],
[
-0.17059492,
0.14733127,
0.38522176
],
[
0.5752235,
-0.10028683,
0.1746308
],
[
-0.27651823,
-0.11936279,
-0.71628778
],
[
0.22345193,
-0.24367422,
0.08748309
],
[
-0.47793977,
-0.52345293,
0.56209918
],
[
-0.63855371,
-0.1578436,
-0.4189186
],
[
-0.54026831,
0.64843839,
-0.35772682
],
[
0.76805404,
0.56990782,
-0.24441045
]
] |
[
[
0.01996317363189925,
-0.003467064815379935,
0.0013458157434124507
],
[
-0.003467064815379935,
0.017952187859062788,
0.004890870924135258
],
[
0.0013458157434124507,
0.004890870924135258,
0.02312174137923858
]
] | true
| null | null | null | null | null | 2.097055
| 0.977755
| null |
CO_4983545956633693765138811
|
4983545956633693765138811829688853013518641322797479344798246094690238387909939441633844902213454981321151030714399994860033411610181140488392744293643918
|
5783242220897109070717238488874201862970276429920715567112786452868756121650775191006676930348320118615941501717074825379415054349386178712660544435439625
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00461362,
1.57380268,
8.73266476
],
[
1.13616274,
10.34536134,
6.42428366
],
[
1.86804631,
5.7599803,
4.17470396
],
[
2.14938943,
6.98928532,
1.03737925
],
[
10.69004322,
5.24465453,
10.21901577
],
[
9.2601042,
8.51384604,
4.92047076
],
[
7.608822,
0.32013097,
7.78760504
],
[
5.77499037,
2.65715725,
6.07561967
],
[
9.62396758,
2.38813253,
0.24893924
],
[
9.88976904,
0.73668424,
5.47309714
],
[
1.43186425,
9.96782727,
9.68850059
],
[
5.95664148,
6.49090131,
4.62698825
],
[
4.56872014,
10.29630688,
5.99918225
],
[
6.22732859,
2.95709624,
9.91364188
],
[
5.18967766,
6.50012628,
9.6134848
],
[
10.84785016,
5.88052537,
7.17963311
],
[
7.30953503,
5.0120925,
1.26409263
],
[
4.01744775,
1.03135556,
2.98197027
],
[
8.26133572,
7.85450219,
8.13024307
],
[
10.09812742,
5.9953779,
2.10089
],
[
2.35234429,
2.11676293,
5.90415507
],
[
4.23237873,
9.46094802,
0.22193197
],
[
0.5808568,
2.8775492,
3.28087329
],
[
9.25054772,
10.49327849,
10.87138356
],
[
2.68145246,
7.52236925,
6.95352189
],
[
3.17426482,
1.19845556,
11.03628258
],
[
2.84126665,
4.22006952,
8.60725671
],
[
3.68004601,
4.26191408,
0.72768382
],
[
7.27154965,
8.15071058,
0.35239368
],
[
7.55324285,
10.89917586,
2.33280364
],
[
3.4357035,
8.47051503,
3.75218432
],
[
8.57039942,
3.87130481,
4.84876127
],
[
0.89096689,
5.30602003,
8.62021659
],
[
7.61023774,
7.4031059,
5.27174791
],
[
5.88458588,
0.2865921,
6.60533159
],
[
10.65202623,
10.10957706,
5.56095306
],
[
3.82315229,
8.17655261,
1.74576046
],
[
0.0978556,
4.93427139,
3.23304808
],
[
10.15393702,
2.35700266,
4.20257646
],
[
3.57313266,
6.11108978,
8.18414749
],
[
9.87877405,
7.55329417,
6.69924609
],
[
8.0545304,
9.73481851,
7.26436286
],
[
1.19911698,
6.40082605,
5.98899166
],
[
8.35515063,
8.76834764,
9.96922205
],
[
9.44875052,
1.07648263,
7.35554637
],
[
1.49105889,
8.78082861,
7.90501793
],
[
3.53576157,
6.09166877,
11.1300814
],
[
2.94085114,
0.11016074,
6.35381476
],
[
9.69310095,
4.50432286,
0.61314103
],
[
1.69613227,
3.84520152,
4.97827492
],
[
2.68324762,
3.43530391,
10.44453479
],
[
4.96349948,
1.59128339,
10.29488944
],
[
8.58525756,
0.72925103,
1.05007061
],
[
5.65219594,
3.9789633,
0.92189408
],
[
8.61494291,
9.5081628,
1.09664277
],
[
11.04124469,
9.72331822,
10.58092401
],
[
2.63042121,
5.09736266,
2.14075506
],
[
2.33511816,
8.5432716,
10.95164743
],
[
6.38270976,
4.49876571,
5.38295198
],
[
10.06534468,
7.45926898,
3.5356758
],
[
8.55233467,
10.46844694,
4.02461119
],
[
1.45543402,
0.85486063,
10.11623522
],
[
3.45538271,
10.60443781,
9.98628685
],
[
9.61731203,
6.1611767,
8.90181383
],
[
9.92189682,
4.62204335,
6.07806051
],
[
8.53871553,
6.79675977,
1.19435109
],
[
6.20376845,
9.5569918,
1.31009265
],
[
6.36760634,
6.13549363,
2.74944087
],
[
5.24368722,
8.49381935,
4.69699604
],
[
2.25717413,
8.902987,
5.39150251
],
[
10.14995796,
0.94010735,
10.27572697
],
[
6.6005989,
6.2521172,
11.12716676
],
[
4.21039023,
8.83740567,
7.30487427
],
[
0.38001071,
10.97253663,
8.14363743
],
[
5.10068641,
4.45397309,
9.49836285
],
[
1.95667274,
1.48752713,
3.79141844
],
[
1.47954172,
2.74783898,
7.76063935
],
[
0.25695139,
6.34641985,
0.38708986
],
[
3.65929933,
11.16231624,
1.20084655
],
[
5.97117016,
0.77163953,
2.78191057
],
[
4.32940807,
2.01167216,
4.78827823
],
[
6.68742121,
6.8033803,
8.33808629
],
[
7.79726053,
0.02045562,
9.64115541
],
[
3.72861387,
6.5284641,
4.68518827
],
[
0.54049946,
1.107362,
5.90657518
],
[
1.64440369,
7.41528596,
2.98489194
],
[
8.42355121,
4.67181985,
3.05224737
],
[
10.74918416,
3.30506358,
9.86158339
],
[
3.38710539,
2.34404585,
1.44751206
],
[
7.77509325,
3.24873883,
11.11402063
],
[
11.16624828,
2.39753322,
1.57324176
],
[
3.79817471,
10.50883192,
3.95378802
],
[
7.75728444,
2.15735671,
5.31387979
],
[
5.52871074,
8.36795382,
10.45157951
],
[
6.78616142,
2.32654781,
8.03514066
],
[
3.88288406,
3.0940022,
7.15503801
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5986"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9722833506928769272700508
|
9722833506928769272700508400353445477190797342590943575721577233779638931726697426902642592911577770819640512266469407141276805030665401389021206482170697
| 2025-04-16T18:11:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.661796
|
[
[
-0.69013794,
0.43697539,
1.64088669
],
[
-0.00500298,
-1.12059492,
0.09524373
],
[
-0.92779831,
-0.45586353,
0.55661122
],
[
0.39147528,
-0.31283488,
0.74815901
],
[
0.21914099,
0.57307202,
-1.18188432
],
[
1.03787429,
-0.52223695,
-0.16805629
],
[
0.05238255,
-0.11292182,
-0.15541165
],
[
-0.06028844,
0.55044913,
0.32959459
],
[
1.06023519,
-0.38267934,
-0.25969725
],
[
-0.91715603,
-0.14821187,
0.34045409
],
[
-0.20979583,
-1.45656261,
0.43221439
],
[
-0.16265168,
0.7801994,
0.15082065
],
[
-2.17472943,
0.60636742,
-1.62797444
],
[
-0.6925039,
0.62539055,
-0.973736
],
[
0.47191701,
-0.10880885,
-0.49542879
],
[
-0.90847492,
0.06945723,
0.38686029
],
[
0.50253832,
1.06151618,
0.80459963
],
[
-0.19140883,
-0.94753601,
1.47913976
],
[
0.56650203,
-0.10121904,
0.96371866
],
[
-0.67109032,
-0.09373683,
1.34527685
],
[
0.50777269,
-0.25027984,
0.308369
],
[
-0.53586088,
-0.81225968,
1.05925356
],
[
1.05520038,
-0.17257651,
-0.99071411
],
[
-0.56264912,
-0.94971578,
0.36480096
],
[
-0.45491685,
0.51113501,
0.23276911
],
[
0.62166756,
0.69786679,
0.33668034
],
[
0.70780727,
-0.32848022,
0.49189107
],
[
-0.55603306,
0.16495367,
-0.83393179
],
[
-0.57936715,
-0.17760724,
0.11934222
],
[
0.92743468,
0.16386225,
1.01670697
],
[
1.02350402,
0.63179346,
-0.03808426
],
[
0.33464087,
0.69431767,
1.07429137
],
[
0.57297822,
-0.27972407,
0.15644123
],
[
-0.18300403,
-0.05739236,
0.4445208
],
[
1.57019234,
1.3210266,
0.25474771
],
[
-0.08303627,
0.58325834,
-0.06274571
],
[
0.95355527,
1.61444738,
0.79690123
],
[
-0.34422565,
0.48349094,
-0.18255736
],
[
-0.87143928,
-0.48020693,
1.05836648
],
[
-0.10773527,
0.20795754,
-0.32725026
],
[
0.1250506,
-0.25751915,
-0.33492263
],
[
-0.32739104,
1.74740796,
-0.11903831
],
[
0.45754223,
-0.04151272,
-0.5440075
],
[
-0.08311257,
0.36352802,
-0.02982352
],
[
0.75581617,
-0.73618575,
-0.90631533
],
[
0.10618995,
0.76037967,
0.60601176
],
[
-0.46352522,
-0.72768506,
1.2081533
],
[
-0.10708774,
0.4058287,
0.10671813
],
[
-0.40748394,
-0.55524827,
-0.25679051
],
[
-0.170868,
0.43093852,
-0.29900531
],
[
0.25637903,
0.38472458,
0.10337241
],
[
0.45369396,
0.14709427,
0.23712539
],
[
0.25305157,
-0.2428901,
-0.79317832
],
[
0.7176492,
-0.06620755,
0.66285703
],
[
0.10192143,
0.49784458,
-0.71233719
],
[
-0.29997979,
0.06872253,
0.14459057
],
[
0.35879958,
0.40434832,
-0.44869804
],
[
-0.393864,
1.17968929,
-1.6884842
],
[
0.21641242,
0.29490075,
0.06701978
],
[
-0.12618563,
0.76307694,
0.25842231
],
[
0.2392625,
-0.03859284,
-0.1055485
],
[
-0.17170786,
0.0330776,
-1.16729459
],
[
-0.39241047,
0.19803792,
-1.11544568
],
[
0.62586624,
0.27095216,
-0.07175487
],
[
-0.59871486,
-0.46774089,
-0.47191791
],
[
0.62674315,
-0.46477879,
-0.66357496
],
[
0.00173282,
-0.05016846,
-0.44432345
],
[
-0.56903027,
-0.682979,
-1.27110229
],
[
-0.18809958,
-0.59110173,
0.90007296
],
[
0.86559907,
0.49757172,
-1.04331787
],
[
0.42259139,
-0.29633588,
0.70867266
],
[
-0.19141553,
-0.06348951,
-0.50579385
],
[
-0.12455812,
-1.33907215,
-0.09559047
],
[
-0.02740526,
1.09959319,
-0.42934889
],
[
-0.18707686,
-0.49160156,
-0.29982653
],
[
0.32773306,
0.28734717,
-0.27933315
],
[
-1.04512036,
-0.00138347,
0.43587542
],
[
-1.23079325,
-0.59267952,
-0.23838492
],
[
0.36902025,
-0.7644098,
0.44811671
],
[
-0.30065353,
-0.04413315,
-0.98757623
],
[
-0.128375,
0.23603083,
0.61653222
],
[
-0.26466646,
-0.2957781,
-0.09163862
],
[
-0.17584258,
-1.12824641,
0.59361514
],
[
0.4523329,
0.62002135,
0.18080348
],
[
-0.14228182,
-0.36642731,
-1.42643464
],
[
-0.06720671,
-0.65216792,
-0.01255714
],
[
0.16536226,
-0.62572977,
-0.25128995
],
[
0.27488574,
-0.59420747,
1.02179131
],
[
-0.35400667,
0.06277583,
-0.13863952
],
[
0.4304555,
-0.07447728,
0.13696608
],
[
-0.61108427,
-0.26037332,
-0.67524447
],
[
-0.01879073,
-0.90331904,
-0.09774839
],
[
-0.15027583,
-1.14301894,
0.20697896
],
[
0.07892367,
1.61612018,
0.33778704
],
[
-0.02369771,
-0.09419532,
0.0184831
],
[
-0.04647036,
-0.30327017,
-0.66728031
]
] |
[
[
0.04674873033823264,
-0.006166659899872134,
0.0006981362138722828
],
[
-0.006166659899872134,
0.03287101311820615,
0.006613463704587844
],
[
0.0006981362138722828,
0.006613463704587844,
0.034617371749130946
]
] | true
| null | null | null | null | null | 2.783421
| 0.995504
| null |
CO_1291733263945916967777173
|
12917332639459169677771730683011535551934826251822581326081344170942384617014410240856698547462320843804228730093515955180049654019214881596509209886433399
|
7341388062105407778227269402243879881846843396134914196219109424037237620029563339408893977102722763732532289105117838552800929555985040386277927696215892
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28635625,
1.40712085,
8.36178431
],
[
1.05865671,
10.2906898,
6.42317201
],
[
2.0651677,
5.62789903,
3.93752558
],
[
2.23266899,
7.09555583,
0.81598124
],
[
11.17219912,
4.97670691,
10.17817297
],
[
9.12369244,
8.58305362,
4.72828055
],
[
7.61439433,
0.39448296,
8.38718154
],
[
5.90214589,
2.6540891,
6.35002854
],
[
9.61501111,
2.43559757,
0.08647405
],
[
9.71920118,
0.7813996,
5.39626738
],
[
1.45018289,
9.96665557,
9.71942278
],
[
5.83739796,
6.47163496,
4.42718289
],
[
4.67470922,
10.61417737,
6.06133639
],
[
5.97579046,
2.62862888,
10.23242463
],
[
5.18316589,
6.40559478,
9.67984979
],
[
10.88415695,
6.0394196,
6.96223726
],
[
7.21767956,
4.7711075,
1.240184
],
[
4.05607472,
1.19921588,
2.98704161
],
[
8.42397607,
7.82152855,
8.36135164
],
[
10.26501499,
5.95531819,
2.00480079
],
[
2.53745159,
2.11361773,
5.92072681
],
[
4.4237344,
9.72382658,
0.19441487
],
[
0.66764388,
2.72324264,
3.2330823
],
[
9.52042262,
10.43981422,
11.23835894
],
[
2.87804283,
7.47537609,
6.73462284
],
[
2.46861494,
1.21588868,
0.08056557
],
[
2.75484427,
4.25017848,
8.55116218
],
[
3.58964344,
4.17486314,
0.51718937
],
[
7.37554076,
8.09584938,
0.52641173
],
[
7.43464703,
11.07627918,
2.35336916
],
[
3.27419123,
8.68253059,
3.56956226
],
[
8.51653239,
3.91579833,
4.66842166
],
[
0.8606489,
5.2049593,
8.32740264
],
[
7.42507798,
7.62409956,
4.78135826
],
[
6.00007434,
0.28480679,
7.02526197
],
[
10.57829079,
10.14884393,
5.42680913
],
[
3.36284871,
8.63044253,
1.49015434
],
[
0.31039549,
4.76151398,
3.09585084
],
[
10.33453709,
2.23680462,
4.11492007
],
[
3.58403577,
6.2012142,
8.19224562
],
[
9.6016913,
7.72244074,
6.63398436
],
[
8.00569946,
9.72259064,
8.09683947
],
[
1.21118737,
6.39115209,
5.92460831
],
[
8.63192545,
8.63167258,
10.40143514
],
[
9.27689357,
1.21150403,
7.4093486
],
[
1.66689953,
8.70698939,
7.81311873
],
[
3.68995574,
6.18450108,
11.1041024
],
[
2.87984264,
0.00504403,
6.61496851
],
[
9.94016527,
4.5154751,
0.42392756
],
[
2.01228702,
3.7059968,
4.8054783
],
[
1.86273411,
4.0724142,
10.473746
],
[
3.8646496,
2.21221236,
10.51519992
],
[
8.81994264,
0.77444065,
1.27960506
],
[
5.47622036,
3.71089252,
0.78258954
],
[
8.63379607,
9.45215641,
1.5572842
],
[
0.00883399,
9.89609297,
11.12564554
],
[
2.8688447,
5.17711364,
2.13713267
],
[
2.18524474,
8.32540467,
10.67259639
],
[
6.60691965,
4.36745576,
5.43436526
],
[
10.07884124,
7.28349496,
3.56689937
],
[
8.3453244,
10.64547197,
4.18972898
],
[
0.96939537,
0.83392158,
10.16518862
],
[
3.19175255,
10.81294551,
10.3769453
],
[
9.86207248,
6.20953667,
8.91957018
],
[
9.85951835,
4.74986244,
5.93676684
],
[
8.35463355,
6.71211873,
1.56598473
],
[
6.16446148,
9.87831487,
1.25450715
],
[
6.36192615,
5.43501127,
2.96709265
],
[
5.09513822,
8.01175828,
3.37012002
],
[
2.03479136,
8.88206914,
5.31241341
],
[
9.30264814,
0.72053895,
9.95216825
],
[
6.68087432,
6.10273049,
11.1956275
],
[
4.45464844,
8.84558594,
6.71060918
],
[
0.15464192,
10.61977961,
8.26638632
],
[
4.75103029,
4.39223723,
9.69935985
],
[
1.93788042,
1.26165134,
4.04103802
],
[
1.78059192,
2.56681552,
7.83020585
],
[
0.37502027,
6.38923751,
0.50968977
],
[
3.59248625,
0.09168655,
1.36017153
],
[
6.06128518,
1.06375218,
2.91944089
],
[
4.47947285,
1.77148228,
5.03720954
],
[
6.72170432,
6.94690872,
8.42186277
],
[
6.51390098,
0.76073914,
10.0067521
],
[
3.70431934,
6.37911943,
4.96843078
],
[
0.37135244,
1.08241082,
6.39749936
],
[
1.77188924,
7.43629152,
2.95080948
],
[
8.78222803,
4.47935491,
2.77172836
],
[
10.49982221,
3.12760191,
9.5393228
],
[
2.98714992,
2.53194045,
1.75829253
],
[
7.71996524,
3.13671563,
11.24113729
],
[
0.09962686,
2.25326045,
1.37440156
],
[
4.06244748,
10.63655936,
4.05563117
],
[
7.95531049,
2.15823611,
5.30536473
],
[
5.43374361,
8.19148926,
10.65382616
],
[
6.65969338,
2.60919303,
8.23486943
],
[
4.07185089,
3.34451047,
7.11097784
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1306"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9692640810532978266823560
|
9692640810532978266823560644694636143838014746180784350088884345620309750792650148437401612753288574164394983870244470508324166011822397668723006969644494
| 2025-04-16T21:14:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.982348
|
[
[
0.26312387,
-0.45666768,
0.23479493
],
[
-1.07174079,
0.30062029,
0.87652492
],
[
-0.12832457,
-0.40935003,
-0.15472398
],
[
0.46999209,
0.42255911,
0.34472147
],
[
-0.32924351,
-1.61826164,
-0.8400643
],
[
-0.05295895,
0.59473799,
0.09271711
],
[
0.52096347,
-0.09643461,
-0.07080007
],
[
-0.59203389,
-0.93568316,
-0.15382702
],
[
-0.31212054,
-0.1626106,
-0.70578225
],
[
0.07603077,
1.17506241,
1.0421626
],
[
0.09232933,
-0.56438964,
0.42011337
],
[
0.33066497,
-0.55102787,
-1.28750995
],
[
-0.19745568,
0.63680194,
-0.05785786
],
[
0.45373209,
-0.21745396,
1.34668747
],
[
-0.06977976,
-0.35402764,
1.41017413
],
[
-0.28914287,
0.03586622,
0.0811609
],
[
-0.37916737,
0.720904,
0.29408285
],
[
0.65840024,
0.68141755,
0.51969019
],
[
1.02916289,
-0.86392704,
-1.12166906
],
[
-0.76368468,
0.09804127,
-0.30587195
],
[
0.19540653,
0.28322995,
0.22908327
],
[
0.13209948,
0.56381754,
0.50435683
],
[
0.76648016,
0.04799006,
0.61767113
],
[
-0.10835347,
0.91768504,
0.07445709
],
[
-0.82187813,
1.30588032,
-0.40815572
],
[
0.10900518,
-0.52605941,
-0.4793112
],
[
-0.81525281,
-0.43672849,
-0.44889613
],
[
0.86472496,
0.26783364,
-0.29542294
],
[
0.00027736,
0.3492885,
-0.0757391
],
[
0.13059738,
-0.27823496,
-0.66877461
],
[
0.0091788,
-0.10540807,
1.08798428
],
[
-1.53738276,
-1.78687566,
-1.70535276
],
[
0.46401532,
0.52726772,
0.59294322
],
[
0.32138643,
-0.18292283,
0.13183263
],
[
-0.11480647,
-0.43504098,
-0.16467099
],
[
-0.29529649,
-0.68838906,
0.01303695
],
[
-0.29503424,
-0.18401366,
-0.28249063
],
[
0.16983632,
-0.23120094,
-0.20231417
],
[
-0.33038741,
0.28752452,
-0.21118471
],
[
0.66106878,
-0.65277597,
1.04526199
],
[
-0.57959504,
0.00332722,
0.76887069
],
[
-0.13452157,
0.79357933,
0.07891329
],
[
0.25551067,
-0.12289897,
-0.24325579
],
[
0.32042255,
-0.23474046,
0.60689632
],
[
0.69641017,
-0.36318181,
-0.295637
],
[
0.0340408,
-0.37744381,
-0.49563012
],
[
-0.24062878,
0.88533029,
-1.1453294
],
[
0.28639211,
-0.48485624,
-0.32289126
],
[
0.05567866,
0.45264249,
0.44007412
],
[
0.2582213,
-0.76348088,
0.18793729
],
[
0.81691171,
0.03465421,
-0.1119612
],
[
0.07446454,
0.90845317,
-0.18073179
],
[
-0.10085229,
0.24832523,
0.1278514
],
[
-0.43294095,
-0.82364753,
0.59771619
],
[
-0.77810088,
-0.6240188,
-0.224558
],
[
0.46609816,
-0.04639501,
-0.27900605
],
[
-1.07700918,
1.28152928,
1.51180239
],
[
0.15628435,
0.10022144,
-0.32873904
],
[
-0.02239391,
0.34809095,
0.04350262
],
[
-0.08944677,
-0.34707618,
-0.01212873
],
[
0.22213275,
-0.06866355,
0.56365704
],
[
-0.30394265,
0.03118621,
-0.05364902
],
[
-0.21432162,
0.32883097,
0.02243998
],
[
0.36168497,
0.76976658,
-0.44747532
],
[
0.3211558,
-0.16387115,
0.37775308
],
[
0.70263665,
-1.39636626,
0.21698569
],
[
0.44803072,
-0.69516454,
0.26740766
],
[
-0.44467375,
0.26558781,
0.64834848
],
[
-0.88799823,
0.58334572,
-0.8562531
],
[
-0.00090789,
-0.00810574,
0.72911811
],
[
-0.07024298,
-0.80906722,
-0.17793447
],
[
0.11000514,
0.44451633,
-0.70331202
],
[
-0.2921683,
-0.51672605,
-0.3059294
],
[
0.01150676,
0.71426041,
-1.06080422
],
[
0.25146127,
0.59519784,
-0.50361238
],
[
-0.02591589,
0.64697429,
0.27129276
],
[
-0.23055749,
-0.61439257,
-0.69729642
],
[
-0.30704838,
-0.38336434,
0.49870733
],
[
0.09377673,
-0.18294509,
0.07670689
],
[
-0.92913009,
0.11221021,
-0.18840061
],
[
0.72576704,
0.05601789,
-0.71343724
],
[
-0.45099802,
0.27662137,
0.21490698
],
[
-0.62206349,
0.33628668,
-0.6705932
],
[
0.18426784,
-0.03214643,
-0.12130996
],
[
0.61899341,
0.25015897,
0.21776173
],
[
0.42537211,
0.22467022,
0.71415443
],
[
1.49313321,
-0.44458059,
0.38636043
],
[
-0.39494706,
0.50160145,
0.20837613
],
[
0.19873805,
-0.59537394,
-0.00786956
],
[
-0.85416791,
0.48007354,
-0.28146056
],
[
0.72330805,
0.49260486,
0.71490938
],
[
0.07580273,
-0.69425995,
0.15389626
],
[
-0.48028484,
1.41020113,
-0.48151774
],
[
-0.10795012,
-0.47618174,
-0.37157634
],
[
0.33555845,
0.09496956,
-0.54744953
],
[
0.11935256,
0.2028914,
-0.06795807
]
] |
[
[
0.036146677880671274,
-0.003720475959150883,
0.0012748966396601662
],
[
-0.003720475959150883,
0.03047610763763306,
0.01130023477746156
],
[
0.0012748966396601662,
0.01130023477746156,
0.03827869242616775
]
] | true
| null | null | null | null | null | 2.909415
| 0.866667
| null |
CO_9192256906167195532184820
|
919225690616719553218482057980313432218758353503038142492534011525271861677992013118455746497644923756337483479888130055820774967435800343875125770661068
|
13361934617004041287508434155574288089567015623056841159941003551551310149793751003074331386573589503289118116853206064663861371101940567570663763503839485
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30669494,
1.51051218,
8.56282176
],
[
1.14019776,
10.31520049,
6.4006219
],
[
1.91911131,
5.65827685,
4.09542225
],
[
2.26772999,
6.95183368,
0.95687316
],
[
10.86021149,
5.41061954,
10.25840443
],
[
9.2695339,
8.62789814,
4.82890578
],
[
7.46723071,
0.19756777,
7.93279822
],
[
5.80916709,
2.5359451,
6.22334965
],
[
9.73122489,
2.51821968,
0.14768013
],
[
9.6439597,
0.63706429,
5.35219033
],
[
1.35628856,
10.00404807,
9.7140468
],
[
6.02977974,
6.43385543,
4.68588016
],
[
4.54800179,
10.23524626,
5.96444165
],
[
6.12382329,
2.82662717,
10.05999702
],
[
5.30156208,
6.46962215,
9.42377713
],
[
10.97533072,
6.12474846,
7.13336062
],
[
7.35885811,
4.97868142,
1.21710479
],
[
3.84071853,
0.91170201,
2.98338613
],
[
8.28637244,
7.93444259,
8.27265553
],
[
10.16318,
6.16625495,
2.17047236
],
[
2.35048817,
2.10865301,
5.94814307
],
[
4.15783833,
9.50383377,
0.16122824
],
[
0.47434225,
2.76212611,
3.24555251
],
[
9.24652052,
10.5656247,
10.95706069
],
[
2.95056646,
7.55483533,
6.85891901
],
[
2.98898281,
1.18324722,
11.10284969
],
[
2.92130257,
4.16984516,
8.66591762
],
[
3.68143342,
4.07590053,
0.7233327
],
[
7.16966605,
8.22687779,
0.39166394
],
[
7.44058689,
11.10346047,
2.28293096
],
[
3.56671265,
8.44982829,
3.63279577
],
[
8.6690354,
3.93628443,
4.96160428
],
[
0.86478849,
5.36375769,
8.63774068
],
[
7.70580488,
7.40147037,
4.92410811
],
[
5.83161694,
0.3310854,
6.58441157
],
[
10.72896873,
10.21003755,
5.30955587
],
[
3.97345317,
8.12349723,
1.72657024
],
[
0.06863929,
4.91296176,
3.19111707
],
[
10.18676518,
2.36030284,
4.352871
],
[
3.60099565,
6.14161204,
8.06397278
],
[
9.95649885,
7.79327095,
6.61487221
],
[
7.86061504,
9.57015085,
7.29167478
],
[
1.24490275,
6.45243726,
5.97037381
],
[
8.25857029,
8.69970019,
10.07299247
],
[
9.25348049,
0.90253063,
7.39878424
],
[
1.67886535,
8.78171911,
7.92756873
],
[
3.47052205,
5.85587951,
11.12258339
],
[
2.83157626,
0.11303754,
6.53572929
],
[
9.59636097,
4.76112855,
0.52532886
],
[
1.73175034,
3.78562111,
4.82220457
],
[
2.56635419,
3.25379589,
10.48103815
],
[
4.89544854,
1.44045545,
10.6353838
],
[
8.71094261,
0.78557941,
1.09513538
],
[
5.65555186,
4.02108691,
0.68910239
],
[
8.56035384,
9.60034048,
1.25363965
],
[
11.02153716,
9.75437841,
10.76952444
],
[
2.78750351,
4.98534241,
2.17644542
],
[
2.25733886,
8.55987234,
11.11814697
],
[
6.64577967,
4.35894976,
5.48893563
],
[
10.23707893,
7.67893402,
3.46650198
],
[
8.46861496,
10.6172853,
4.04383982
],
[
1.34233179,
0.80058914,
9.9725296
],
[
3.3430638,
10.63051504,
10.05311024
],
[
9.67180717,
6.28036743,
8.93549477
],
[
9.8395218,
4.89213181,
6.13573937
],
[
8.31433638,
6.9877053,
1.46022824
],
[
6.02808835,
9.92452244,
1.09169992
],
[
6.1560017,
5.91234475,
2.82900558
],
[
5.28737816,
8.41317266,
4.86209604
],
[
2.39957707,
8.9929902,
5.30398297
],
[
10.03150558,
1.07879182,
10.14019801
],
[
6.63910657,
6.18492038,
11.04391257
],
[
4.38411813,
8.89701123,
7.366148
],
[
0.2109678,
10.74341334,
8.22691767
],
[
4.90966746,
4.31820201,
9.49400765
],
[
1.82749603,
1.31472938,
3.82929585
],
[
1.55814241,
2.80565323,
7.89675529
],
[
0.29493054,
6.49064662,
0.51931094
],
[
3.34451716,
11.13346645,
1.29244348
],
[
5.92665023,
0.9034064,
2.83184851
],
[
4.20899601,
1.92494229,
4.98746307
],
[
6.75657781,
6.71361604,
8.11993499
],
[
7.68166003,
11.18769104,
9.80714013
],
[
3.68380957,
6.50771357,
4.84609746
],
[
0.32123526,
1.07782892,
6.259322
],
[
1.78564297,
7.36181818,
2.9230838
],
[
8.45554111,
4.73908997,
3.09043033
],
[
10.8448348,
3.39013163,
9.88909358
],
[
3.12950131,
2.31990223,
1.58156025
],
[
7.81668335,
3.11524783,
11.16942825
],
[
11.11814221,
2.23268678,
1.51110687
],
[
3.9364197,
10.46312511,
3.9210574
],
[
7.89001274,
1.95970589,
5.52399595
],
[
5.36102103,
8.27822763,
10.40385321
],
[
6.53948277,
2.20900621,
8.19297343
],
[
3.94862786,
3.17825951,
7.14900877
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5114"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9698103193307025143883734
|
9698103193307025143883734844844830341620028097401848178999554654460756532533244793881722603586535104302409315827391921702948401758146560831022681898945410
| 2025-04-16T18:21:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.127856
|
[
[
-0.3348117,
0.46080457,
-0.27005326
],
[
0.84426878,
-0.40629598,
-0.48785504
],
[
-0.57748464,
-1.58214602,
0.53252965
],
[
1.3366179,
0.59954898,
-0.43082813
],
[
0.251382,
0.71992373,
-0.25384553
],
[
-0.97717591,
0.24191879,
0.24416792
],
[
-0.53292704,
0.2218184,
-0.42387804
],
[
-0.25932222,
1.45148997,
-0.07637876
],
[
0.12228011,
-0.42209277,
-0.43627451
],
[
0.06423599,
-0.05936642,
-0.96072941
],
[
-0.44169206,
-0.22448954,
-0.93741556
],
[
0.06892397,
1.16261634,
0.09065552
],
[
-0.91502942,
-1.35724488,
-0.04893422
],
[
0.97255798,
1.27729103,
-0.06727592
],
[
-0.06489719,
0.30736526,
-0.17626913
],
[
-0.43160918,
0.58514395,
-0.72572655
],
[
-0.36964214,
-0.27490977,
-0.25696189
],
[
1.0686043,
-0.88765649,
1.67959085
],
[
1.53900367,
-0.04933245,
0.33621077
],
[
0.04476054,
-0.91734278,
-0.14202381
],
[
0.2814203,
0.40766104,
0.1592845
],
[
-2.19488623,
0.82038893,
0.00739918
],
[
-1.02245058,
0.27757019,
-0.50398267
],
[
0.27968089,
1.01372044,
0.47012868
],
[
-1.41704812,
0.26059792,
0.47324646
],
[
0.3611043,
0.37438224,
-0.50164473
],
[
-0.29582126,
0.75433718,
0.26919133
],
[
-0.30409726,
-0.42907389,
-1.06913499
],
[
-0.1157947,
-0.60531716,
0.94305723
],
[
0.29272731,
1.22145304,
-0.32434349
],
[
0.50779083,
1.32291652,
0.27299488
],
[
0.54068764,
0.03671499,
0.20534416
],
[
0.29636671,
-0.17289083,
-0.42418784
],
[
-0.49790542,
-0.31507138,
-0.07347971
],
[
0.35705868,
-0.40269169,
0.37990118
],
[
-0.54182456,
0.01034826,
0.05024715
],
[
0.43218891,
-0.04923377,
1.55684436
],
[
-0.47487086,
0.66871363,
-0.71831094
],
[
0.15226725,
-0.52516048,
1.02450343
],
[
-0.02872857,
-0.95386256,
-0.23354389
],
[
0.10976748,
-0.16736003,
0.69771055
],
[
-0.21284913,
-0.60221112,
-0.20925898
],
[
-0.43840793,
-0.00864238,
0.43441633
],
[
-0.05691906,
-0.18230787,
-0.03898083
],
[
0.48552988,
0.46301171,
-0.32554197
],
[
-0.65697263,
0.78300275,
0.62912478
],
[
0.48836509,
-0.40536283,
-0.15419179
],
[
0.38011451,
0.48959411,
-0.12163792
],
[
0.70059694,
-0.08308059,
0.40526983
],
[
0.23898951,
-0.13467415,
0.55107912
],
[
0.43990016,
-0.10110839,
-0.62673097
],
[
-0.9780279,
-0.03969383,
0.29639746
],
[
0.27045034,
-0.80144694,
0.09199484
],
[
-1.26920552,
0.6254909,
0.23614149
],
[
-0.4941631,
-0.62429275,
-1.15738969
],
[
0.05069866,
0.09257257,
0.05030968
],
[
-0.00642502,
0.0552023,
-0.144195
],
[
0.0843806,
-0.66953175,
-0.14357034
],
[
-0.05302357,
0.58349036,
0.19306087
],
[
0.40054571,
-0.39258116,
-0.88965522
],
[
0.16722316,
-0.11051311,
0.21080514
],
[
-0.57858755,
-0.17236617,
-0.28354864
],
[
0.17091109,
-0.88696958,
0.00552223
],
[
-0.35622794,
-0.14002204,
-0.17458322
],
[
-0.04336481,
-0.36667412,
-0.03108966
],
[
-0.58023892,
-0.62541969,
-0.24541679
],
[
0.93488154,
-0.04174077,
0.27624448
],
[
0.82055859,
-0.33602835,
-0.82922185
],
[
0.36606775,
-0.26821932,
0.18957459
],
[
0.39924243,
0.00070135,
-0.19618426
],
[
0.0712059,
-1.46931753,
0.28541481
],
[
0.79832156,
0.12065362,
1.93149445
],
[
0.40411065,
1.82034534,
-0.44854992
],
[
-0.02169156,
0.75601983,
0.92927995
],
[
0.22331216,
0.21360132,
0.13669176
],
[
0.66742902,
-0.23073754,
0.30756541
],
[
0.06095402,
-0.6412639,
0.01081609
],
[
-0.85566661,
-0.59429011,
0.61294468
],
[
-0.64815101,
0.11367118,
-1.49225697
],
[
-0.09923626,
0.17119606,
0.13557793
],
[
-0.53579688,
-0.52137881,
-0.52997518
],
[
-0.31319125,
0.21804128,
-0.42589148
],
[
-0.10276378,
-0.6708864,
0.20127758
],
[
0.47857152,
-0.44145188,
-0.39989392
],
[
-0.0194951,
0.31254161,
0.27263228
],
[
0.04094728,
0.56204026,
0.62028696
],
[
-0.17412145,
1.02035944,
-0.77992379
],
[
0.2551024,
0.15396701,
0.12302421
],
[
0.61405991,
0.34732238,
0.03026995
],
[
-1.3044008,
0.94663917,
-0.38219912
],
[
0.84511605,
0.30582345,
0.58041469
],
[
0.35795403,
-0.42358041,
0.37343589
],
[
0.3472735,
-0.21662025,
0.13399657
],
[
0.4743493,
-0.97850503,
-0.39447707
],
[
-0.35772366,
-0.60565839,
0.68363531
],
[
0.09280299,
-0.70303121,
-0.26604856
]
] |
[
[
0.03151354796001777,
-0.005355893300774347,
-0.0006377338470273103
],
[
-0.005355893300774347,
0.03226540366329131,
0.005748516225009693
],
[
-0.0006377338470273103,
0.005748516225009693,
0.027315968072326027
]
] | true
| null | null | null | null | null | 2.343207
| 0.939916
| null |
CO_1312523806680042055105521
|
13125238066800420551055210556250423119588507596196697900685159090700534070232343711179082444523523000213979125268812016989803952245400188217549824218377802
|
138580483314714563391163504131934297820199981182584095734218881391410900992207923728280962822381278528065277870878646369568046022153759197524099660513241
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32569845,
1.41607324,
8.61456541
],
[
1.03690919,
10.23279908,
6.47323786
],
[
1.90540482,
5.7054974,
4.07863582
],
[
2.09827672,
6.98909884,
0.86680311
],
[
10.69982255,
5.21019695,
10.20966946
],
[
9.26593133,
8.66299108,
4.84341859
],
[
7.57843796,
0.5535033,
7.95836924
],
[
5.85504181,
2.55388386,
6.20052593
],
[
9.67191594,
2.37997355,
0.18078338
],
[
9.78472972,
0.7832598,
5.45760036
],
[
1.50735135,
9.96821327,
9.76752035
],
[
5.9437369,
6.5335113,
4.39988536
],
[
4.48322576,
10.70803919,
5.90251308
],
[
6.21888581,
2.55859673,
10.14041758
],
[
5.19150376,
6.29922411,
9.61505938
],
[
10.95582509,
6.0216049,
7.18639175
],
[
7.42762736,
4.93535563,
1.18438754
],
[
3.80998622,
1.03852376,
2.99153264
],
[
8.15195037,
8.01662047,
8.04389943
],
[
10.17409705,
6.097069,
2.20853252
],
[
2.3342451,
2.12916448,
5.96811843
],
[
4.3467245,
9.56070132,
0.2366673
],
[
0.6848444,
2.73451792,
3.19014081
],
[
9.35983031,
10.45229655,
10.99200692
],
[
3.05354063,
7.53216071,
6.75591877
],
[
2.8613868,
1.25245163,
11.28482347
],
[
2.88876364,
4.12529284,
8.69913915
],
[
3.83116273,
4.20363612,
0.88319562
],
[
7.29401297,
8.16114657,
0.23597835
],
[
7.43399128,
10.91810085,
2.33738667
],
[
3.30361431,
8.4736813,
3.60653489
],
[
8.61084206,
3.82547156,
4.85143878
],
[
0.85471596,
5.33598692,
8.78181462
],
[
7.57903163,
7.56273203,
5.06998696
],
[
5.9354039,
0.50025089,
6.65984622
],
[
10.65540357,
10.20211287,
5.37363173
],
[
3.48568586,
8.37524971,
1.56084542
],
[
0.23705364,
4.80166319,
3.17648315
],
[
10.22300083,
2.37356907,
4.17543029
],
[
3.58391646,
6.2633492,
8.26712535
],
[
9.7874411,
7.75916809,
6.6441583
],
[
7.88961462,
9.92452811,
7.58635267
],
[
1.29452041,
6.28676364,
6.01640203
],
[
8.3586884,
8.86223495,
10.0175444
],
[
9.45644475,
1.01261353,
7.44895614
],
[
1.93344331,
8.78317926,
7.88166988
],
[
3.52572381,
5.9735761,
11.17019538
],
[
2.78251568,
0.0342762,
6.67906034
],
[
9.49442266,
4.73809183,
0.49857389
],
[
1.92680782,
3.70936292,
4.7119515
],
[
2.58337989,
3.36550209,
10.68058441
],
[
4.72458406,
1.59519435,
10.80298446
],
[
8.60713945,
0.75627632,
1.11846757
],
[
5.77797763,
3.7408985,
0.85159025
],
[
8.65391826,
9.52801081,
1.32502976
],
[
11.15496064,
9.83777841,
10.91088801
],
[
2.96614901,
5.21336696,
2.3382859
],
[
2.21766108,
8.50877017,
10.8691061
],
[
6.62096535,
4.23458618,
5.22087301
],
[
10.13021735,
7.44736525,
3.67147747
],
[
8.42524135,
10.56631104,
4.09810894
],
[
1.31610252,
0.84228631,
10.04408988
],
[
3.34197073,
10.80529671,
10.24313548
],
[
9.76061171,
6.4123243,
8.91585907
],
[
9.80622505,
4.80265826,
6.15535456
],
[
8.45138543,
6.92747174,
1.42135224
],
[
6.13344899,
9.71244004,
1.12316072
],
[
6.13275879,
5.74429227,
2.69736277
],
[
5.23771858,
8.23261961,
3.6741296
],
[
2.02966088,
8.85130623,
5.28105208
],
[
9.87335649,
0.95575471,
10.07881869
],
[
6.77772034,
6.08303939,
10.85435151
],
[
4.56948126,
8.74717656,
6.5634902
],
[
0.18992202,
10.62322266,
8.22417388
],
[
4.88284951,
4.22253392,
9.53592745
],
[
1.80168165,
1.27641613,
3.96432371
],
[
1.49941953,
2.8018866,
7.85322795
],
[
0.23662504,
6.38388022,
0.41934396
],
[
3.47993248,
11.17981383,
1.48470426
],
[
5.83566034,
0.71811782,
2.77979183
],
[
4.29363818,
1.7344982,
5.08550629
],
[
6.62621898,
6.87337925,
8.29252076
],
[
7.14538784,
0.74581427,
9.80390509
],
[
3.65141408,
6.64640518,
4.86276187
],
[
0.41071696,
1.04872489,
6.25953885
],
[
1.58416922,
7.29417476,
2.84534382
],
[
8.74697568,
4.56527131,
3.01697247
],
[
10.59797442,
3.248563,
9.76920438
],
[
2.87993056,
2.44265815,
1.76919156
],
[
7.84936457,
3.05423468,
11.26486771
],
[
11.17083584,
2.25192243,
1.44899442
],
[
3.73898063,
10.52505199,
4.03480394
],
[
7.91226873,
1.98204357,
5.46033588
],
[
5.36846387,
8.26461222,
10.48972395
],
[
6.73343403,
2.63429762,
7.99866608
],
[
3.89289338,
3.35051706,
7.08140284
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3707"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9703357376558770864917645
|
9703357376558770864917645132488549919998359299452879163724092599662254998926812122711123343537541707999102441734399657944968904458944930831067887076112436
| 2025-04-16T18:07:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.854696
|
[
[
-0.85620959,
-1.00302228,
0.48349326
],
[
0.01256758,
-0.02553999,
1.19372839
],
[
-0.7203017,
-0.67162004,
-0.6073915
],
[
1.22946245,
-1.30109609,
0.33215422
],
[
0.03789829,
0.00729571,
-0.0482749
],
[
-0.58209163,
-0.45020456,
0.79937241
],
[
-0.45770317,
-1.25353852,
0.75131373
],
[
0.18555258,
0.15733897,
-0.92372219
],
[
-0.3325069,
0.31503326,
0.67096955
],
[
-0.00121678,
0.49429735,
-0.65969245
],
[
0.32243924,
1.03080849,
-0.29318558
],
[
-0.06135738,
-0.20736085,
-0.0589516
],
[
0.56338566,
-1.61255333,
0.0106872
],
[
-0.17500512,
0.8581854,
0.37076496
],
[
-0.28589183,
0.19124294,
-0.6542051
],
[
0.75589791,
0.1072567,
0.63559133
],
[
0.62175542,
0.40071706,
-0.16215714
],
[
-1.31514567,
0.42355846,
1.57741301
],
[
-0.47312486,
0.41943619,
1.64938556
],
[
-0.19220389,
-0.95549873,
0.02967076
],
[
0.56087234,
-0.10235019,
-0.28935722
],
[
0.82598118,
-1.03894804,
-0.99343203
],
[
-1.45884676,
0.8835945,
0.0215764
],
[
-0.61112624,
0.08166153,
-0.56108596
],
[
1.80666442,
0.79675864,
0.41684741
],
[
0.16287878,
0.35619592,
-0.24486038
],
[
0.61278539,
0.21446175,
-0.48485746
],
[
1.07528679,
0.64989092,
1.04830136
],
[
0.95991559,
-0.27413008,
-0.23281389
],
[
1.03494792,
-0.42590642,
0.09900746
],
[
0.13650247,
0.62815934,
0.03878569
],
[
-1.35201122,
-1.52569524,
-0.2695343
],
[
0.21688608,
0.00923842,
0.09627898
],
[
1.7089985,
0.49981747,
0.23943128
],
[
0.63566858,
-0.22518063,
-0.02051955
],
[
0.11897209,
0.04579208,
0.52902843
],
[
0.60817248,
0.31234185,
-0.02693553
],
[
0.07017583,
0.59749968,
0.54991273
],
[
-0.16184333,
-0.30898811,
0.29618696
],
[
-0.92578639,
-0.30799059,
-0.64431458
],
[
-0.38140269,
-0.55584683,
-0.61435242
],
[
0.00990041,
0.99373533,
0.03438218
],
[
-0.78988751,
-0.95893221,
-0.08343774
],
[
0.45909933,
0.27129812,
0.0256203
],
[
0.91183365,
-0.01733149,
0.09158917
],
[
-0.735962,
0.08635262,
0.16350263
],
[
-1.11385834,
-0.20117508,
1.02201769
],
[
0.11283709,
0.4479461,
-0.55806426
],
[
0.10244598,
0.52919775,
-0.05685445
],
[
-0.17524247,
0.9586665,
-0.19260508
],
[
-0.58894335,
0.18440656,
-0.65173269
],
[
-0.34365031,
0.3905404,
-0.10534251
],
[
-0.87039232,
-0.86515546,
0.59336671
],
[
0.66398249,
0.06014184,
-0.44684434
],
[
-0.14430267,
1.11143137,
-0.34503945
],
[
-0.13994695,
0.17735621,
0.10496651
],
[
0.37248552,
0.22979897,
-0.14104689
],
[
0.04062145,
-0.05268188,
-1.29828173
],
[
-0.21517113,
0.12162475,
0.94734742
],
[
0.05323396,
-0.43705102,
0.23618379
],
[
-0.54226672,
0.48257975,
-0.76666688
],
[
-0.0129696,
0.02156723,
-0.42427245
],
[
-0.68697099,
0.03276115,
0.52059358
],
[
-0.57971103,
0.24543472,
-0.46330937
],
[
0.51814323,
0.57272754,
0.55195855
],
[
-0.29332069,
-0.95046611,
0.42062642
],
[
-0.55072442,
1.2734603,
0.24728193
],
[
-0.51690571,
0.51054439,
-0.44202997
],
[
0.03575907,
-0.27062922,
-0.13456394
],
[
-0.04057659,
0.25238386,
0.53355496
],
[
-0.28395056,
0.09540577,
-0.27009499
],
[
-0.04074981,
-0.71430427,
0.67779078
],
[
-0.94318299,
1.27985878,
-0.21607618
],
[
0.43216559,
-0.40656018,
-0.25403565
],
[
0.09098469,
-0.48722378,
-0.19957283
],
[
0.78173038,
-0.99089506,
0.46344477
],
[
0.46075077,
0.59606856,
-0.01699344
],
[
1.02757563,
0.27609744,
0.26104658
],
[
-0.68304651,
0.02519058,
-0.18340563
],
[
1.22354879,
-0.18062275,
-0.78888822
],
[
-0.47227554,
-0.71330062,
-0.3992022
],
[
-0.10275621,
-0.36250037,
-0.4102964
],
[
0.3809511,
-0.27984047,
0.35797321
],
[
-0.66168259,
0.02524217,
0.13232558
],
[
-0.32496009,
-0.53566823,
0.06165483
],
[
0.21666463,
-0.15306539,
0.0236363
],
[
0.32963787,
0.50889444,
-1.3740783
],
[
-0.03396242,
-0.25010694,
-0.64201576
],
[
-0.39556695,
-0.06729403,
-0.55678413
],
[
-0.50397319,
-0.19599096,
0.12874229
],
[
0.36582747,
-0.79868334,
-0.92232845
],
[
-0.58242087,
0.04364566,
0.02370006
],
[
0.75641401,
0.03234242,
0.14250006
],
[
0.1270383,
0.50082111,
0.23290246
],
[
0.06347181,
-0.43175459,
0.10930272
],
[
-0.1113527,
0.60299229,
0.23217511
]
] |
[
[
0.042224339321728796,
0.0018050836608487853,
0.006400585819857696
],
[
0.0018050836608487853,
0.04835608409472055,
0.0029907044939948236
],
[
0.006400585819857696,
0.0029907044939948236,
0.038890971070896806
]
] | true
| null | null | null | null | null | 2.09696
| 0.935643
| null |
CO_1068629551431200676605724
|
10686295514312006766057240032562826161702416507145139302229913897880522004196895590174353704644088924208657085318048045600600596334388403402602794108875006
|
8374866609147124958156673433255384233131864367165874472558917580041480556691645268476155773381932119998263042936028770088713758425338385044824974380889191
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03733076,
1.49732459,
8.31648355
],
[
1.10165757,
10.30824188,
6.20316844
],
[
2.06485002,
5.63767882,
3.98293012
],
[
2.03239674,
7.2489899,
0.81896227
],
[
11.10140586,
5.04619875,
10.17004617
],
[
9.24081745,
8.64218119,
4.61739291
],
[
7.86907255,
0.4737547,
8.19247391
],
[
5.68738598,
2.63047582,
6.75210423
],
[
9.81589912,
2.27454789,
0.02438255
],
[
9.81539904,
0.80469327,
5.09292941
],
[
1.35125857,
9.83140203,
9.59866223
],
[
5.84462191,
6.49024544,
4.46361589
],
[
4.58362496,
10.71421493,
6.01724212
],
[
5.86512477,
2.34402398,
10.55950832
],
[
5.14544449,
6.49824411,
9.82122095
],
[
10.82895881,
6.06143258,
6.88602564
],
[
7.20146062,
4.65668448,
1.37129194
],
[
4.21637099,
1.14141795,
3.07659163
],
[
8.4372014,
7.90618873,
8.28015512
],
[
10.19809893,
5.86991977,
2.11405607
],
[
2.4401934,
2.09286312,
6.00289845
],
[
4.58537299,
10.16213247,
0.2067327
],
[
1.13034626,
2.65770311,
3.03536169
],
[
9.44439872,
10.21455272,
11.29948368
],
[
2.91939637,
7.5076414,
6.65666239
],
[
2.25619662,
1.14936597,
0.23112964
],
[
2.6986054,
4.32542256,
8.68215173
],
[
3.46344923,
4.19461394,
0.46812833
],
[
7.16699964,
8.01911716,
0.55407385
],
[
7.53026448,
11.04417213,
2.37149066
],
[
3.44604081,
8.65153226,
3.38142498
],
[
8.29469502,
4.10228274,
4.73017803
],
[
0.86802614,
5.22028546,
8.25975547
],
[
7.36698503,
7.62756176,
4.84251007
],
[
6.02020128,
0.48675966,
6.96811152
],
[
10.71565027,
10.13421397,
5.09419741
],
[
3.15177509,
8.89576305,
1.40197565
],
[
0.3636659,
4.68714182,
3.02933777
],
[
10.79665452,
1.82278464,
3.76674755
],
[
3.6629138,
6.30275338,
8.21507048
],
[
9.78215134,
7.8288062,
6.59177805
],
[
8.03313193,
9.80686267,
7.869159
],
[
1.24786169,
6.60559194,
5.84085234
],
[
8.35633231,
8.63729872,
10.33237711
],
[
9.28046782,
1.2134151,
7.12267923
],
[
1.92176481,
8.91306804,
7.6944708
],
[
3.62890362,
6.31938799,
11.23116502
],
[
2.86297033,
0.04334562,
6.72828135
],
[
9.9964294,
4.23119559,
0.41621316
],
[
2.06798162,
3.67498034,
4.82865358
],
[
1.79653951,
4.25724257,
10.55611841
],
[
3.69857719,
2.20169649,
10.75179709
],
[
9.04693337,
0.60351669,
1.16727833
],
[
5.39401144,
3.67445272,
0.99631529
],
[
8.68331142,
9.22609436,
1.57711363
],
[
11.28974163,
9.93952798,
11.07846963
],
[
2.76343286,
5.15970012,
2.12491386
],
[
1.63786506,
8.14114244,
10.52806395
],
[
6.51627305,
4.19205006,
5.77303364
],
[
10.13125016,
7.45050183,
3.40882448
],
[
8.45471337,
10.56864617,
4.149834
],
[
0.95590142,
0.87466911,
10.04718409
],
[
3.0736115,
10.67814708,
10.28542416
],
[
10.00212873,
6.30793903,
8.85799078
],
[
9.74249179,
4.77342859,
5.89189344
],
[
8.39183436,
6.55529044,
1.35690069
],
[
6.27079679,
9.66498361,
1.45162299
],
[
6.60715973,
5.03015792,
3.34167933
],
[
5.14170143,
7.69100283,
3.10765023
],
[
2.29599733,
9.08896566,
5.05396346
],
[
9.09878136,
0.52434624,
9.89866671
],
[
6.50529743,
6.07276236,
11.26484721
],
[
4.68150469,
8.66710643,
6.38164116
],
[
0.14927794,
10.74209877,
8.08038489
],
[
4.52493924,
4.42757625,
9.8477764
],
[
2.20325272,
1.27002864,
4.02904751
],
[
1.5602411,
2.65528436,
7.87610095
],
[
0.02801764,
6.34428593,
0.46608267
],
[
3.65052607,
0.10475779,
1.46713881
],
[
6.13068945,
1.0487386,
2.81393592
],
[
4.53082585,
1.80368234,
5.23493582
],
[
6.77153781,
7.01902913,
8.58022474
],
[
5.75500187,
0.41044811,
10.74943601
],
[
3.79865225,
6.36693189,
4.97036157
],
[
0.49049468,
1.12357833,
6.17381017
],
[
1.81364871,
7.42400371,
2.96565096
],
[
8.90170892,
4.35556302,
2.8652589
],
[
10.56787248,
3.02371049,
9.6059102
],
[
2.99801088,
2.5202513,
1.93225869
],
[
7.75259095,
2.96832281,
0.09902832
],
[
0.43505828,
2.11293728,
1.15829105
],
[
4.44544839,
10.53756559,
4.00030251
],
[
8.22317224,
2.14778482,
4.84833278
],
[
5.3481919,
8.37947881,
10.69027854
],
[
6.61921596,
2.35496572,
8.6417944
],
[
3.88477519,
3.15375278,
7.32562027
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_268"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9707988150762653833658259
|
9707988150762653833658259185270227921487261218573553517389806205868732343868013866119420349964246975353316234737462525351157228194277692982465777695166664
| 2025-04-16T16:24:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.731747
|
[
[
-0.20562491,
0.01853377,
0.62033955
],
[
0.23831668,
-1.23110334,
0.01224648
],
[
0.99663978,
0.19872536,
0.4391779
],
[
0.27591795,
-0.17432594,
-1.67269882
],
[
1.18378532,
-0.5970757,
-0.36553838
],
[
-1.6860891,
-1.62725289,
0.15581081
],
[
-0.11171381,
-0.55263575,
0.28994782
],
[
-0.77719758,
0.74963074,
0.54580464
],
[
0.2600914,
1.0311324,
0.58566859
],
[
-0.88027065,
0.23869103,
1.77201578
],
[
1.42425491,
-0.74953904,
1.23247999
],
[
0.68384065,
-0.37615002,
-0.87265191
],
[
-0.81369501,
0.26942983,
0.12240017
],
[
1.56598294,
0.06343463,
-0.65556775
],
[
0.42898496,
0.52729445,
0.22247281
],
[
0.16654551,
-0.55384794,
-1.13275225
],
[
0.28119299,
0.33552481,
1.12456013
],
[
-0.0497502,
-0.54743309,
0.05864353
],
[
-0.12996293,
1.08771827,
0.56020972
],
[
-0.87496432,
-0.15894294,
0.82599822
],
[
0.81508369,
0.11045591,
0.72164637
],
[
0.23710529,
1.50275023,
-0.81300642
],
[
0.51662167,
0.41577554,
1.04329799
],
[
0.33760129,
-0.37065706,
0.1921714
],
[
-0.07129763,
-0.736606,
0.11089935
],
[
-0.64216319,
-1.45480975,
0.93388072
],
[
0.64704977,
-0.37111844,
-0.57444263
],
[
-0.40767064,
-0.39169991,
0.1512234
],
[
1.53591637,
0.40867433,
-1.01074738
],
[
0.07912318,
-0.82448206,
-0.38677919
],
[
0.87897699,
0.64111487,
0.30612632
],
[
0.15310243,
1.77884406,
0.45396354
],
[
0.14115662,
-0.39659555,
1.15551738
],
[
0.67583428,
0.66988961,
-0.29258023
],
[
1.19587805,
-0.75107887,
0.61548737
],
[
-0.0042055,
-0.25621892,
-0.37829188
],
[
0.33506007,
-0.26864541,
1.28335831
],
[
-0.74868103,
-0.51964043,
-0.85487431
],
[
0.62120786,
-0.00579738,
-0.95109986
],
[
0.32513446,
-0.47307902,
0.05181814
],
[
0.31472359,
0.10366654,
0.10990192
],
[
-0.56128908,
0.15766458,
-0.34748329
],
[
0.18354802,
-0.01574966,
-0.04256819
],
[
0.11461029,
-1.06468675,
-0.25224413
],
[
0.75128141,
0.15605664,
-1.0908529
],
[
-0.24446586,
0.34968386,
-0.34079429
],
[
0.07571049,
-0.29681947,
-0.19888997
],
[
0.31706903,
0.90725003,
-1.46752846
],
[
-0.07926421,
0.26862826,
0.5240274
],
[
-0.18572351,
-0.30260008,
0.27692599
],
[
-0.12716294,
0.1939249,
-0.22907921
],
[
0.16381685,
-0.3880674,
-0.23942542
],
[
0.11390851,
-0.35603274,
0.38317892
],
[
-1.10015683,
-0.43503465,
0.13810172
],
[
-0.33747857,
0.27811311,
-0.27580846
],
[
0.0967925,
0.30760165,
-0.29596657
],
[
0.82419721,
0.45669722,
0.06669853
],
[
-0.62034114,
-0.03408421,
0.21327879
],
[
-0.53609131,
-0.21574809,
0.51007169
],
[
0.35992453,
0.18582091,
-0.45434985
],
[
0.62869644,
0.62409511,
0.28455286
],
[
-0.46029963,
-0.13005793,
-0.31770937
],
[
-0.94810827,
0.17707959,
-0.04476889
],
[
-0.38262572,
0.60963046,
0.50715105
],
[
-0.03999296,
-0.54179742,
-0.30834148
],
[
0.15768412,
0.16482305,
0.19880295
],
[
0.23462558,
-0.06445752,
0.42999223
],
[
-0.02465143,
0.51048211,
0.16098899
],
[
0.26847506,
-0.27491865,
-0.14763319
],
[
0.74621304,
0.14997398,
-0.60976738
],
[
-0.61959249,
-1.44704794,
-0.29884673
],
[
-0.39239888,
0.08006914,
0.07895304
],
[
-0.46834231,
0.05495284,
0.32767603
],
[
-0.82760297,
0.14394867,
-0.58133357
],
[
-0.75771938,
0.45368921,
-0.25287507
],
[
-0.17321953,
0.0671711,
-0.72337589
],
[
0.55070316,
-0.01847557,
-0.07068259
],
[
-0.31693009,
0.29154952,
0.2244031
],
[
-0.75680936,
0.08456445,
-0.95899888
],
[
-0.71026927,
1.27454154,
0.85067627
],
[
-0.07075,
-0.06591726,
-0.3104533
],
[
-0.12716518,
-0.32634588,
-0.35972524
],
[
-0.62357921,
1.22257039,
-0.39888761
],
[
-0.31429334,
-0.25212572,
0.06878512
],
[
0.58629897,
1.08948625,
-0.10630227
],
[
-1.29984708,
-0.62735154,
-0.23301125
],
[
0.35765121,
0.19831182,
-0.69415382
],
[
-0.11055133,
0.33149797,
-0.19394498
],
[
0.28586612,
-0.38936268,
0.58687379
],
[
-0.28307661,
-0.95052014,
-0.55295522
],
[
-0.25393684,
-0.25769279,
-0.7196066
],
[
-0.44014527,
0.80052376,
0.50663835
],
[
0.46326319,
-0.87333828,
-0.48045111
],
[
-0.2726267,
0.53270497,
0.70735683
],
[
-0.84116229,
-0.02581869,
0.55338308
],
[
-0.84467172,
0.39832086,
0.32742776
]
] |
[
[
0.016822065289245295,
-0.0062342422241891205,
0.002520331671038699
],
[
-0.0062342422241891205,
0.013546600286279749,
0.008363867800860124
],
[
0.002520331671038699,
0.008363867800860124,
0.024263066409363498
]
] | true
| null | null | null | null | null | 2.34843
| 0.964204
| null |
CO_1333530843941819607459395
|
13335308439418196074593959396063371004891141385269173118437197926602490681874907224563973144133825212125133786602270402656543866022073254361778199399222866
|
13378454671527043622622952087510754920043199985622260446060060579375499206298783471986036276929664938353685278594321580495800050134881134061137197772081630
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14467905,
1.65982366,
8.81532347
],
[
1.12184309,
10.43137994,
6.49224839
],
[
1.76212747,
5.69622835,
4.23294215
],
[
2.13665886,
7.03403761,
1.15286023
],
[
10.69019776,
5.36699091,
10.30000858
],
[
9.19078887,
8.67087044,
5.0022819
],
[
7.62986109,
0.28654338,
7.77903661
],
[
5.88817293,
2.49256176,
6.15356347
],
[
9.6667807,
2.44281755,
0.24189645
],
[
9.82011406,
0.58846017,
5.32125261
],
[
1.42961704,
10.08005418,
9.77682033
],
[
5.90183523,
6.47557696,
4.66571696
],
[
4.65692149,
10.2527733,
5.86068007
],
[
6.24273961,
2.99986439,
9.98408608
],
[
5.14630077,
6.4066559,
9.48178941
],
[
10.80079502,
5.96678902,
7.16922907
],
[
7.34010102,
4.97135211,
1.17414721
],
[
4.02411791,
0.99874378,
2.90078248
],
[
8.23620326,
7.81055961,
8.11785001
],
[
10.11048637,
6.07791164,
2.20193124
],
[
2.50874591,
2.04162648,
5.7813194
],
[
4.17869943,
9.39114972,
0.24511042
],
[
0.51117541,
2.85401704,
3.35897049
],
[
9.23323832,
10.51729487,
10.85705916
],
[
2.78529935,
7.68811073,
6.961826
],
[
3.33724506,
1.24919314,
10.99076157
],
[
2.75630782,
4.19925067,
8.51798336
],
[
3.68998769,
4.30228116,
0.72255198
],
[
7.1553268,
8.08179949,
0.31689559
],
[
7.53139879,
10.88396673,
2.22175297
],
[
3.36827205,
8.49153747,
3.75081412
],
[
8.55803378,
3.73153123,
4.83413788
],
[
0.81881748,
5.37436962,
8.6223172
],
[
7.53125978,
7.33111816,
5.31260057
],
[
5.81258907,
0.39764527,
6.5249218
],
[
10.60679085,
10.04674541,
5.58214011
],
[
3.74050672,
8.1731261,
1.78127656
],
[
0.05480874,
4.95258471,
3.47467897
],
[
10.15376526,
2.36188048,
4.41071063
],
[
3.4270296,
6.17364612,
8.19957867
],
[
9.8145977,
7.64915056,
6.74130728
],
[
8.09563775,
9.63594552,
7.21341341
],
[
1.14948357,
6.3946732,
6.05121978
],
[
8.28434921,
8.6659984,
10.01593719
],
[
9.46672915,
0.91318845,
7.33953466
],
[
1.66550192,
8.81009103,
8.13617465
],
[
3.48619727,
6.10619303,
11.17667588
],
[
2.95343147,
11.28656834,
6.69278757
],
[
9.62986869,
4.71172661,
0.5487893
],
[
1.96034136,
3.79341516,
4.83955997
],
[
2.86454083,
3.37530385,
10.35843134
],
[
5.15930721,
1.55238485,
10.45397843
],
[
8.64270031,
0.76308946,
1.01010879
],
[
5.64164631,
4.0231984,
0.66591295
],
[
8.62402796,
9.4501496,
1.15476462
],
[
11.04866408,
9.74146714,
10.67627283
],
[
2.39766317,
5.08009359,
2.11408677
],
[
2.29215741,
8.59472793,
11.0900149
],
[
6.61609262,
4.34971674,
5.29316473
],
[
9.93792609,
7.4618571,
3.67050777
],
[
8.43777796,
10.44807335,
4.04910478
],
[
1.50314095,
0.97351548,
10.17153509
],
[
3.53243351,
10.66103742,
10.09887087
],
[
9.57406351,
6.1317593,
8.85183986
],
[
9.68924868,
4.71245147,
6.17671518
],
[
8.35599933,
6.79507891,
1.41092656
],
[
6.10075802,
9.61874975,
1.15909307
],
[
6.11921454,
5.8330175,
2.82760321
],
[
5.22747814,
8.55070424,
4.5887765
],
[
2.10534489,
8.93544356,
5.45446513
],
[
10.14820438,
1.08575541,
10.25077126
],
[
6.76364065,
6.12024032,
10.9042387
],
[
4.45124992,
8.73927771,
7.08504926
],
[
0.52220949,
11.07726371,
8.27166419
],
[
5.06697262,
4.38125142,
9.29310378
],
[
2.0187009,
1.49900193,
3.80883004
],
[
1.42539395,
2.79623542,
7.67509636
],
[
0.21697983,
6.41224443,
0.59878978
],
[
3.69816989,
11.17020931,
1.28762275
],
[
5.98195193,
0.63022872,
2.54926005
],
[
4.41507149,
1.88757585,
4.82466263
],
[
6.53892558,
6.88758062,
8.18336382
],
[
7.80648834,
11.06895768,
9.59604001
],
[
3.66846313,
6.59802698,
4.83647199
],
[
0.47645952,
0.86744867,
5.79394777
],
[
1.72457726,
7.4743119,
3.11316625
],
[
8.59943196,
4.53195484,
3.00193793
],
[
10.86390108,
3.38207213,
10.00835364
],
[
3.36392842,
2.39143498,
1.41918207
],
[
7.85195938,
3.32240335,
11.19412044
],
[
11.11794337,
2.49850184,
1.65362209
],
[
3.83245181,
10.47763781,
3.91416506
],
[
7.77448655,
1.98094268,
5.45810067
],
[
5.36445434,
8.19008825,
10.41084762
],
[
6.91242791,
2.32173343,
8.07429718
],
[
3.99353661,
3.09727508,
7.05157939
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5447"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3994718934694641109767405
|
3994718934694641109767405894804290456338575352465945792153187072389743417382214359634378642774500807705051995613284963231286291662676215760541355643630003
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.066897
|
[
[
-0.88690755,
-1.3200642,
0.9252304
],
[
-0.08235361,
1.06326628,
0.72920989
],
[
-0.2843801,
-0.46578092,
0.6181348
],
[
0.51558452,
0.21874809,
-0.84306101
],
[
-0.27275493,
-0.45817078,
-0.44836817
],
[
0.79015461,
-0.49618697,
-0.0633347
],
[
-0.38139367,
0.18304106,
0.40489085
],
[
-0.25678334,
0.69492565,
0.37533602
],
[
-1.97266001,
-0.26033662,
1.13904091
],
[
-0.0496238,
-0.14368848,
0.51109798
],
[
-0.22497319,
0.26757482,
-2.08211486
],
[
-1.64889359,
-0.82323023,
-1.332035
],
[
-1.24887881,
-0.00573846,
0.33993128
],
[
0.51981936,
-0.06827029,
-0.03054087
],
[
0.66899837,
0.15826677,
-0.01360788
],
[
0.89266436,
1.6935895,
0.43984859
],
[
0.76870415,
0.25177416,
0.81217421
],
[
-1.11978314,
0.38739914,
0.86293586
],
[
-0.55903298,
0.38909346,
0.61674546
],
[
-0.5309675,
-0.22359798,
0.56058473
],
[
-0.46263548,
0.91978478,
0.28763311
],
[
1.57051547,
-0.23731015,
0.07823147
],
[
0.73967704,
-0.17593696,
0.89283042
],
[
0.16887159,
1.49895968,
-0.08991219
],
[
-0.33621766,
-0.03355534,
-0.26423598
],
[
0.76945402,
0.61400225,
-0.70717251
],
[
-0.22368012,
-1.12286473,
-0.52917562
],
[
-0.50452686,
-0.52090932,
-0.15082905
],
[
0.23887121,
0.87675697,
-0.41053134
],
[
-0.26782858,
1.60153195,
-1.45270454
],
[
0.30329476,
-0.65791343,
0.64333539
],
[
-1.05961992,
-1.01481632,
-0.10256071
],
[
-1.24995537,
-0.17089237,
0.37838986
],
[
1.36510454,
0.53823758,
0.38252526
],
[
0.47970026,
-0.38552997,
0.50306182
],
[
-0.12188928,
0.04564914,
0.16742912
],
[
-0.85583656,
-1.22080728,
-0.18946071
],
[
0.57361074,
-0.52197616,
-0.16006231
],
[
0.13705421,
0.34031629,
0.34231346
],
[
1.25223267,
-0.06909128,
0.64711055
],
[
0.39477678,
-0.03218739,
-0.40059464
],
[
-0.22932124,
0.28004169,
0.20610372
],
[
-0.43702723,
-0.06383922,
0.29054995
],
[
-0.12739967,
-0.56512341,
-0.1344888
],
[
0.70099665,
0.37452329,
-0.84550191
],
[
0.00581563,
-0.39556527,
-0.10147032
],
[
0.1734747,
0.29884395,
-0.54228997
],
[
0.86607704,
0.44940815,
-0.60759022
],
[
-0.80894242,
-0.73734233,
0.26235104
],
[
0.0776872,
0.31667038,
0.87263103
],
[
-0.50119423,
0.03403057,
0.19448569
],
[
-0.3176211,
0.16970273,
-0.15067881
],
[
-0.23107846,
-1.27531653,
-0.05992625
],
[
-1.47563089,
-0.64830016,
-0.28821316
],
[
-0.04477364,
-0.68087824,
0.47074771
],
[
0.20239062,
0.17535923,
0.38645577
],
[
-0.26920506,
0.75336051,
-0.04351112
],
[
-0.4993169,
-0.76569701,
1.04478541
],
[
0.41666037,
-0.45963615,
-0.1004323
],
[
-0.45696205,
0.31486555,
0.24416279
],
[
1.14777198,
-0.67184489,
1.07728613
],
[
0.30655084,
0.80196745,
1.07615749
],
[
-0.51642369,
0.30467747,
-0.30634243
],
[
0.67416954,
-0.66911042,
-0.61500383
],
[
0.38384087,
-0.42155863,
0.2465439
],
[
-0.90360026,
0.60807053,
-0.11636912
],
[
0.67211461,
-0.07117662,
0.36666094
],
[
-0.11581935,
0.44546236,
0.17365549
],
[
-0.7836637,
0.25923067,
-0.28841993
],
[
-0.90377478,
0.35466221,
-0.04014478
],
[
0.26862474,
-0.78696806,
0.08153852
],
[
-0.77311499,
0.29996901,
-0.80965925
],
[
0.39750143,
0.09147126,
-0.18420246
],
[
0.25937679,
-0.66015554,
-0.99611697
],
[
-0.16102425,
0.72978017,
0.35283631
],
[
-0.49249245,
-0.83235147,
-1.01594141
],
[
-0.42282609,
-0.25493597,
-0.18178495
],
[
1.24593199,
0.87755419,
-0.35284324
],
[
-0.39297076,
-0.20034449,
0.61989577
],
[
1.00134779,
-0.32687038,
0.00346893
],
[
0.61447583,
-0.23649466,
0.31292566
],
[
-0.11639962,
-0.55750913,
0.22801766
],
[
-0.38543559,
0.11789942,
-0.39527865
],
[
-0.05178714,
0.25894364,
-0.03532018
],
[
0.14736536,
0.00335227,
-1.38786052
],
[
0.6142792,
-0.60905863,
-0.24045034
],
[
0.83608832,
0.00026129,
-0.10972755
],
[
0.89211252,
0.88132573,
-1.9220724
],
[
0.03203044,
-0.01041093,
0.49690309
],
[
1.09630959,
1.01202397,
0.4251417
],
[
0.67276081,
-0.3176205,
0.2553637
],
[
0.00377162,
0.57365362,
-0.70237131
],
[
0.23223475,
0.60235729,
0.18282904
],
[
0.01573638,
-0.22310021,
-0.31366318
],
[
-0.54604571,
-0.52566936,
-0.33401272
],
[
0.40375491,
0.22271608,
0.00406734
]
] |
[
[
0.04645968909022792,
-0.0068916382168194975,
-0.003460436014371282
],
[
-0.0068916382168194975,
0.03807480110996762,
0.006644979318624696
],
[
-0.003460436014371282,
0.006644979318624696,
0.032841849417155095
]
] | true
| null | null | null | null | null | 2.294986
| 1.000015
| null |
CO_1210649457875731580013648
|
1210649457875731580013648831312094205332014844692038556802313486418167850005533418948336941465647773951811827661342201324266922125716770094617880000327936
|
1195176542521817052160213135289360314604833265624805395207323153422750911627645838168188521471697127186504044206692357886868620176902712243083611857077225
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03894148,
1.56561572,
8.31050778
],
[
0.96828281,
10.25130635,
6.44209859
],
[
1.96650192,
5.66252124,
4.06449461
],
[
2.28219205,
7.07776753,
1.13603279
],
[
11.28109786,
5.13281793,
10.23325645
],
[
9.10934107,
8.59225571,
4.77280274
],
[
7.74526662,
0.42357827,
8.28299182
],
[
5.91570113,
2.58832241,
6.32826594
],
[
9.77336006,
2.34278883,
11.28186419
],
[
9.64383632,
0.76403106,
5.25512168
],
[
1.31992659,
9.97964547,
9.82130559
],
[
6.02979254,
6.41606668,
4.51324227
],
[
4.59637229,
10.7295701,
6.10131067
],
[
6.03089865,
2.55696312,
10.15819738
],
[
5.18211484,
6.45638357,
9.66378914
],
[
10.8450768,
5.93080648,
7.02354872
],
[
7.36966809,
4.78845656,
1.12753313
],
[
3.98191012,
0.97021144,
2.99408417
],
[
8.45321889,
7.89184597,
8.35191151
],
[
10.24311984,
5.99935831,
2.04020416
],
[
2.50956436,
2.0495498,
5.89132605
],
[
4.07765729,
9.67161854,
0.14666421
],
[
0.74666818,
2.7437566,
2.99848581
],
[
9.26686613,
10.33390037,
11.12581696
],
[
2.87709794,
7.66145116,
6.82520283
],
[
2.42223062,
1.27027744,
0.0682107
],
[
2.88952737,
4.32428575,
8.57208299
],
[
3.72872694,
4.19377997,
0.59387932
],
[
7.11421708,
8.04160678,
0.51552098
],
[
7.35754422,
10.94689525,
2.30718085
],
[
3.56563397,
8.57196947,
3.75373307
],
[
8.4872762,
3.96912846,
4.70253517
],
[
1.01363104,
5.32064229,
8.36307044
],
[
7.57674034,
7.36861263,
5.07643789
],
[
6.11488132,
0.52641581,
6.7720908
],
[
10.52773154,
10.14718789,
5.32588923
],
[
3.55309861,
8.69348593,
1.79295858
],
[
0.1611981,
4.81108745,
3.17025608
],
[
10.44207741,
2.00548849,
3.94971776
],
[
3.46722515,
6.28187744,
8.18594956
],
[
9.70321427,
7.64513604,
6.67801111
],
[
8.16627546,
9.82585973,
7.81742748
],
[
1.18237825,
6.41355877,
5.89471461
],
[
8.24294525,
8.77740697,
10.28746155
],
[
9.33191747,
1.19031539,
7.2818737
],
[
1.67054153,
8.88603697,
7.9419755
],
[
3.77370888,
6.15935876,
0.04095723
],
[
2.76971192,
0.04310384,
6.72475809
],
[
9.98718687,
4.55207182,
0.36213007
],
[
1.99608089,
3.70149965,
4.59485504
],
[
2.1189825,
4.14391046,
10.47114723
],
[
4.07101919,
2.17127982,
10.78770169
],
[
8.77529809,
0.71249984,
1.17937354
],
[
5.67129994,
3.84758367,
0.81031726
],
[
8.46383105,
9.4472174,
1.3985002
],
[
11.04626062,
9.63521873,
10.93603032
],
[
2.84586033,
5.22692968,
2.18356898
],
[
2.43869518,
8.54590674,
10.79997907
],
[
6.60968395,
4.44310012,
5.44034341
],
[
10.06787877,
7.46147303,
3.50878761
],
[
8.14784398,
10.58243503,
4.08650193
],
[
0.98482713,
0.78188756,
10.00691015
],
[
3.14965477,
10.92204728,
10.22375345
],
[
9.95246961,
6.39841343,
9.0532718
],
[
9.73455544,
4.73346439,
5.98897115
],
[
8.53410531,
6.65693475,
1.26986005
],
[
5.98012175,
9.78661903,
1.16490389
],
[
6.33858614,
5.57395576,
2.77647907
],
[
5.49167659,
8.15536238,
3.77493496
],
[
2.26669991,
9.00863325,
5.34642177
],
[
9.34091891,
0.77978876,
9.89091389
],
[
6.71173828,
6.11213447,
11.06706712
],
[
4.44722022,
8.9169867,
6.85465207
],
[
0.11868645,
10.79318519,
8.26652046
],
[
4.80173185,
4.34168749,
9.53112281
],
[
2.03295858,
1.35422907,
4.01180246
],
[
1.68647971,
2.73490143,
7.81511273
],
[
0.37220272,
6.33291763,
0.59054492
],
[
3.32376369,
11.30702543,
1.33902946
],
[
5.82969885,
0.99420732,
2.50932791
],
[
4.40723903,
1.67159835,
5.02142204
],
[
6.68770853,
7.08977606,
8.37131915
],
[
6.62770575,
0.63797496,
9.94465143
],
[
3.72680182,
6.58572308,
4.93909608
],
[
0.39646133,
1.04286876,
6.33032735
],
[
1.71118459,
7.48385456,
3.06251783
],
[
8.69144513,
4.46557069,
2.8023544
],
[
10.72222787,
3.10068822,
9.73959766
],
[
2.78734796,
2.54501169,
1.72272
],
[
7.74495426,
2.98063656,
11.13053934
],
[
0.08248831,
2.19910928,
1.16244628
],
[
4.16859801,
10.49468222,
4.16017539
],
[
7.91581194,
2.0741373,
5.11788671
],
[
5.32696689,
8.26835404,
10.60970481
],
[
6.7708518,
2.67462527,
8.18590039
],
[
4.02476052,
3.20803073,
7.00513876
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2882"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3809000841789007258909737
|
38090008417890072589097372165265739121251274187321968226068274247227132607967871656559117933070332849131497770069766646646095387995158052103640764548213
| 2025-04-16T16:09:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.366264
|
[
[
-0.281114,
1.05838798,
-0.27590457
],
[
0.07210386,
-0.03916008,
-0.33806243
],
[
0.81150509,
0.62208274,
0.21334716
],
[
-0.00305774,
0.30527957,
0.86047171
],
[
-0.11352648,
0.46588687,
1.23391823
],
[
0.12289739,
0.03115459,
-0.49021805
],
[
-1.14296094,
-0.44776663,
-0.40102452
],
[
0.17108113,
0.89423539,
1.4517067
],
[
-0.77562565,
0.73653447,
-0.43182244
],
[
-0.47588888,
0.01555125,
1.37626763
],
[
0.78053129,
-0.70399557,
0.4934059
],
[
0.27392628,
0.60651328,
0.93334157
],
[
0.45149573,
-0.33568571,
0.85608107
],
[
-1.45361579,
-0.76156338,
0.54148137
],
[
0.34837211,
0.35740845,
-0.33228842
],
[
-0.83653569,
-0.19345876,
-0.55147542
],
[
-0.01490023,
0.02370505,
-1.10680856
],
[
0.02578489,
-0.55800328,
-1.59307083
],
[
0.13756359,
-1.21131697,
0.42833651
],
[
0.11155296,
1.30067644,
-0.55426848
],
[
-0.07251048,
0.29640317,
0.25696353
],
[
0.61244823,
-1.87769792,
0.91823444
],
[
1.19314413,
0.36962211,
-0.15601795
],
[
1.40150609,
-2.2867971,
1.14650539
],
[
0.51803636,
-1.07029225,
0.05290349
],
[
1.39699106,
1.09769499,
0.55954844
],
[
0.39992842,
0.35682556,
0.42972315
],
[
-0.41208295,
-0.11407007,
-0.46633994
],
[
-0.96610956,
-1.08381528,
-0.05237719
],
[
0.17740419,
-0.62843327,
-0.91063984
],
[
-0.10141022,
-0.39740492,
0.47996174
],
[
-0.36246243,
1.10852696,
0.35596131
],
[
-0.53741531,
0.1295582,
-0.45706485
],
[
-0.91589817,
-0.42808853,
0.05481187
],
[
-0.39799301,
0.27751378,
-0.14478209
],
[
0.56683751,
0.31051703,
0.45573462
],
[
0.27798167,
0.40630048,
-0.54693013
],
[
-0.51118296,
-0.38472541,
0.13827959
],
[
0.064797,
0.63951187,
-0.65634045
],
[
-0.00688318,
-0.30133926,
0.21948754
],
[
-0.03208133,
0.36334695,
0.64596973
],
[
0.3853515,
0.62311189,
0.09506711
],
[
-0.91612747,
-0.35247696,
0.18927401
],
[
0.7652246,
-0.23500598,
-0.48570824
],
[
0.15262673,
0.06194861,
-0.67574349
],
[
-0.90813124,
0.97014328,
0.17168853
],
[
0.13363821,
-1.04712694,
0.12683233
],
[
0.28701694,
0.30977498,
-0.31559105
],
[
0.31150323,
-0.08887319,
-0.0028506
],
[
-0.04143016,
-0.13654266,
0.57646143
],
[
-0.21279078,
0.0187947,
-0.06992609
],
[
-0.17110927,
0.2935416,
-0.11734201
],
[
-0.04314994,
0.30930552,
-0.28013674
],
[
0.33006199,
0.46303879,
0.28534583
],
[
-0.13513188,
0.56532861,
-0.37599446
],
[
-0.96381939,
0.63112335,
0.34139099
],
[
0.92292561,
-1.02513767,
-1.26401767
],
[
-0.5014109,
0.23564601,
-0.2711772
],
[
0.05125951,
-0.66902714,
-0.00822072
],
[
-0.27664892,
-0.71693736,
-0.32700322
],
[
-0.15357437,
0.35172443,
-0.36106748
],
[
-0.14449984,
-0.01851624,
-0.47685131
],
[
-0.71588579,
0.57953216,
-1.12855964
],
[
0.72267986,
0.14640296,
0.61299819
],
[
0.00994569,
-0.58934007,
-0.27870973
],
[
0.02043658,
0.16371056,
0.27291547
],
[
0.13744073,
0.23032043,
0.89043612
],
[
-0.60779805,
-0.07421216,
-0.35925802
],
[
0.12493927,
0.35090453,
-0.07531544
],
[
-0.25916444,
-0.41162316,
-0.52778872
],
[
-0.09796029,
0.4042784,
-0.18575325
],
[
0.3468399,
0.15980815,
0.52866914
],
[
0.57910673,
0.53511668,
0.01449511
],
[
0.58651873,
-1.00271377,
-0.11850286
],
[
-0.53955806,
0.89119776,
-0.67490832
],
[
-0.22241379,
-0.23072052,
0.50185195
],
[
0.20203347,
-0.18186021,
-0.17240893
],
[
-0.48182174,
-0.91370278,
-0.111745
],
[
-0.25250663,
-0.28027792,
-0.90364594
],
[
0.63023204,
0.26349361,
0.57277326
],
[
-0.30088041,
-0.15761191,
-0.0177219
],
[
-0.26068108,
0.38996342,
-0.08217687
],
[
-0.28525125,
0.60636385,
-0.83655626
],
[
-0.14426335,
-0.26025017,
-0.00393448
],
[
-0.04161473,
0.25141549,
-0.39541484
],
[
-0.86176921,
0.95415119,
0.04216592
],
[
0.56915647,
-0.44578689,
0.23174415
],
[
-0.15784686,
-0.29983275,
0.23677352
],
[
-0.03168015,
-0.04617895,
0.80411414
],
[
1.0156477,
-0.05189147,
0.50496947
],
[
0.29163465,
-0.27914707,
0.8733198
],
[
0.36649892,
0.88801534,
0.13211072
],
[
0.11192402,
-0.03590086,
-0.22067806
],
[
-0.43580811,
0.12030669,
0.25762809
],
[
0.56449176,
-0.31812794,
-1.32479307
],
[
0.04205598,
-0.7776715,
-0.61148762
]
] |
[
[
0.02579789944092536,
-0.0021228158405543003,
0.0018716131237158545
],
[
-0.0021228158405543003,
0.02235390260039925,
0.007075345516114025
],
[
0.0018716131237158545,
0.007075345516114025,
0.02654089513474943
]
] | true
| null | null | null | null | null | 2.916871
| 0.909559
| null |
CO_5294355223846075865925131
|
5294355223846075865925131997183043942436522142946895660796384782564546269885205260858788911061619913731878557260603806044771623701175648421036032708371021
|
5218276708423639991770109026361416250730107169910913881597598806011728576805028787837862536005147430352735818591894386922063269647196668842279357318145367
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32836452,
1.47417208,
8.67867356
],
[
1.05944752,
10.30664566,
6.49606203
],
[
1.95749617,
5.60856312,
4.08545632
],
[
2.2447762,
7.07828472,
0.94206124
],
[
10.82945052,
5.28454101,
10.11538369
],
[
9.27606187,
8.53314049,
4.81239126
],
[
7.58524135,
0.29213021,
7.92894833
],
[
5.85712486,
2.40065995,
6.11340304
],
[
9.72358764,
2.49843704,
0.19369137
],
[
9.74617321,
0.54816957,
5.36573197
],
[
1.28458337,
9.98776955,
9.77500148
],
[
6.01046671,
6.44863166,
4.53808458
],
[
4.38185868,
10.42858346,
5.8869635
],
[
6.21688796,
2.81659179,
10.07314202
],
[
5.22584487,
6.43776277,
9.64928856
],
[
11.02344302,
6.04556362,
7.07391186
],
[
7.31296278,
4.95629706,
1.30924225
],
[
3.83444286,
1.05530623,
3.03195478
],
[
8.28402643,
7.96130711,
8.15895283
],
[
10.17295333,
5.99385487,
2.13880683
],
[
2.3716759,
2.11655843,
5.97439478
],
[
4.22306743,
9.69167309,
0.20791845
],
[
0.41911273,
2.76657455,
3.2969233
],
[
9.07628801,
10.69252439,
10.92877442
],
[
2.92488599,
7.6234744,
6.90889649
],
[
2.99963293,
1.19701104,
11.0803909
],
[
2.869327,
4.17605421,
8.60297539
],
[
3.76014412,
4.2261289,
0.74881207
],
[
7.28087885,
8.22055817,
0.36428336
],
[
7.42782823,
11.01946272,
2.37253083
],
[
3.53404174,
8.46619247,
3.64275921
],
[
8.61610962,
3.77726953,
4.86883372
],
[
1.01663496,
5.35552813,
8.74170348
],
[
7.77817998,
7.30300637,
5.01333829
],
[
5.92894651,
0.28174736,
6.54261289
],
[
10.67708958,
10.04905313,
5.38369475
],
[
3.85535121,
8.24106398,
1.72357414
],
[
0.23738877,
4.85579069,
3.14389505
],
[
10.10069572,
2.21328583,
4.31424245
],
[
3.65401693,
6.15321565,
8.16137078
],
[
9.93379885,
7.66330026,
6.59217447
],
[
7.84627036,
9.67291452,
7.31700267
],
[
1.39294396,
6.43034713,
5.99310984
],
[
8.2233006,
8.75681064,
10.05112904
],
[
9.41217918,
0.9222513,
7.42775799
],
[
1.71618059,
8.72894153,
8.03519414
],
[
3.50746035,
6.12004522,
11.06096412
],
[
2.8181734,
0.1186724,
6.67408792
],
[
9.69491198,
4.67438305,
0.48442657
],
[
1.77918433,
3.69109447,
4.79964438
],
[
2.72020088,
3.30142238,
10.4296251
],
[
4.93039522,
1.47833275,
10.613933
],
[
8.69689284,
0.78115012,
1.21424295
],
[
5.62475021,
3.80423307,
0.9921339
],
[
8.57279494,
9.51892088,
1.30639582
],
[
10.90951634,
9.6752185,
10.5899557
],
[
2.82299832,
5.2259431,
2.26989257
],
[
2.30897499,
8.6824523,
11.09852271
],
[
6.65972533,
4.36327788,
5.35565094
],
[
10.26462424,
7.57335122,
3.47167664
],
[
8.48930079,
10.55554106,
4.17899049
],
[
1.23957084,
0.78992962,
10.15501423
],
[
3.3606041,
10.71978352,
10.12699546
],
[
9.71302567,
6.22279077,
8.74913
],
[
9.88979034,
4.78215359,
6.06531091
],
[
8.44133136,
6.78350974,
1.34806976
],
[
6.15340067,
9.87679784,
1.02563413
],
[
6.28509288,
5.88138222,
2.77022821
],
[
5.40898673,
8.37477013,
4.26620606
],
[
2.40792888,
9.10758714,
5.48060784
],
[
10.01993981,
0.9839611,
10.2252204
],
[
6.61920666,
6.10047251,
11.08255518
],
[
4.47538854,
8.81654479,
7.00215909
],
[
0.19196939,
10.86628663,
8.22059397
],
[
4.98355642,
4.29548037,
9.68933093
],
[
1.88200624,
1.45017371,
3.73192821
],
[
1.46833952,
2.73936096,
7.82190559
],
[
0.30609626,
6.48887967,
0.51231449
],
[
3.40677655,
11.22335114,
1.38144628
],
[
5.81471608,
0.76859471,
2.68114395
],
[
4.31240423,
1.85874463,
4.94239162
],
[
6.75798279,
6.78826963,
8.30986778
],
[
7.54352742,
11.28566594,
9.83272895
],
[
3.78696083,
6.54545457,
4.85326556
],
[
0.43246732,
0.97007243,
6.10715752
],
[
1.8721774,
7.33648655,
3.0325378
],
[
8.65981892,
4.59176989,
3.01155071
],
[
10.68840406,
3.330465,
9.73973656
],
[
3.23332486,
2.40489415,
1.47957379
],
[
7.78778586,
3.18137094,
11.18661212
],
[
11.24797229,
2.50220457,
1.42174266
],
[
3.77855951,
10.48482143,
3.92854204
],
[
7.80669556,
1.97500985,
5.49382875
],
[
5.40205349,
8.29478554,
10.47019827
],
[
6.55279544,
2.23553911,
8.18464157
],
[
3.90009388,
3.27362906,
7.09875983
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4065"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3775049222935166609585302
|
3775049222935166609585302866390335342456121788532909232019010337537232785876619856231697433744612874959667068727038956900878369476966886228691043650139450
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.933308
|
[
[
-0.10795974,
-0.60807217,
-0.78579315
],
[
-1.16076984,
0.20614702,
-0.78070071
],
[
0.13414367,
-0.3743332,
-0.52018871
],
[
-1.01308972,
0.64513792,
-1.09089505
],
[
0.83842077,
0.56240397,
-0.34025363
],
[
-1.17540187,
0.54433198,
0.71786335
],
[
-0.05690887,
-0.4974294,
-0.86657904
],
[
0.03992921,
-0.0415322,
1.40652353
],
[
1.29667355,
0.93385009,
0.61337315
],
[
1.17004772,
-0.71279988,
0.14063289
],
[
-0.39562402,
0.0990327,
-0.43893259
],
[
0.68347913,
0.07391237,
-0.06838995
],
[
1.29178355,
-0.02687052,
-0.56909313
],
[
-1.0682928,
0.48473185,
0.08399244
],
[
0.18690202,
0.33372483,
0.13663995
],
[
0.36956742,
-1.42502958,
0.4678869
],
[
0.9214399,
1.43377105,
0.88123396
],
[
0.18870404,
-0.00737132,
0.65214361
],
[
0.19301768,
-0.4622701,
0.13050002
],
[
-0.34529502,
-0.15075846,
-0.95843172
],
[
0.26223609,
-1.0753899,
0.38812069
],
[
0.53759339,
-0.89139282,
-1.01208744
],
[
0.26235982,
0.49012789,
1.13410392
],
[
0.1426374,
-0.07203719,
1.53179294
],
[
-0.51509763,
0.07901895,
-0.2094907
],
[
0.23094466,
-0.02539013,
0.02257399
],
[
-0.07617326,
-0.26988032,
0.96685412
],
[
0.37149939,
0.50222453,
-0.79403354
],
[
0.52962869,
0.17802314,
1.10837366
],
[
0.05918081,
-0.71182724,
-0.72296775
],
[
-0.16582783,
0.67547707,
0.23799137
],
[
0.55371807,
1.20171177,
0.3383438
],
[
-0.56994499,
0.03614865,
-0.39891975
],
[
0.25043756,
0.17053406,
0.06303985
],
[
0.5012136,
0.81039023,
0.10426563
],
[
0.28436283,
1.08329734,
0.14818975
],
[
0.21150589,
-0.18879786,
1.29575837
],
[
0.52708601,
-0.66349107,
0.68380803
],
[
-0.55005253,
-0.1683681,
-0.06462102
],
[
0.4589586,
0.64567422,
0.1742889
],
[
0.05575107,
-0.50071724,
-1.31283675
],
[
-0.36936238,
0.69242345,
0.11375823
],
[
-0.23504603,
0.40958656,
-0.66337983
],
[
0.2555538,
-0.59747387,
-0.84541984
],
[
-0.57527713,
0.09231828,
0.25506578
],
[
-0.07627012,
0.7782114,
-0.06950828
],
[
0.55864638,
-0.60829583,
-0.93277947
],
[
-0.27630903,
-0.2742974,
0.06963908
],
[
-0.25056277,
-0.13210073,
0.33023033
],
[
-0.44910222,
1.04349286,
-0.51189607
],
[
-0.05611319,
-0.28645156,
0.38104787
],
[
0.67970529,
0.42444894,
0.47061452
],
[
0.42812356,
-0.12556751,
-0.11596413
],
[
-0.35156453,
-0.5716436,
-0.38767857
],
[
-0.58996852,
0.55235856,
-0.79291775
],
[
-0.24896433,
-0.56355511,
0.45553889
],
[
0.01794904,
-0.34377584,
0.46985787
],
[
0.20366799,
0.00750949,
0.38637248
],
[
-0.53945294,
0.23606516,
-0.71479526
],
[
0.98177491,
-0.7169423,
-0.67282583
],
[
-0.23930939,
0.30474236,
0.47280307
],
[
0.13725263,
-0.32600429,
-0.10892304
],
[
0.06196779,
0.66689524,
0.21753707
],
[
-0.19379469,
-0.21942211,
0.07539097
],
[
-0.13903402,
0.22173993,
-0.09135546
],
[
-0.37198419,
0.42106157,
-0.21588262
],
[
-0.09348693,
-0.77558535,
-0.09536591
],
[
-0.30695562,
-0.17375092,
0.47010159
],
[
-0.64892921,
-0.66068487,
-0.17344526
],
[
0.24480892,
0.07185962,
-0.64480527
],
[
-0.66264227,
0.45125342,
1.13882528
],
[
1.04753776,
-0.08580601,
-0.11630172
],
[
0.02925304,
-0.36521019,
0.34190201
],
[
0.06841731,
-0.41923924,
0.56857268
],
[
-0.31621328,
0.6648721,
-0.15147997
],
[
-0.43034597,
0.16359642,
-0.27592963
],
[
0.97211156,
1.07791974,
-0.31984191
],
[
-1.2410573,
-0.61311067,
-0.28973008
],
[
-0.44216364,
0.49807958,
0.2647094
],
[
0.95439311,
-0.4689826,
0.31249307
],
[
-0.36887668,
-0.26316212,
-0.25500531
],
[
-0.35542531,
-0.3886917,
0.55142918
],
[
0.99116162,
-0.2251464,
-1.24875437
],
[
0.04663376,
0.30639935,
-0.4058149
],
[
-0.45495955,
0.09292161,
-0.64055321
],
[
-0.08467351,
0.20233714,
1.37043152
],
[
0.13249736,
-0.38414915,
0.54303751
],
[
-0.68358696,
-0.51705119,
-0.92531256
],
[
-0.63098197,
-0.84846255,
-0.55783546
],
[
-0.67283815,
0.15142435,
-0.15669955
],
[
-0.47181109,
-0.31229085,
-0.11825268
],
[
-0.28008161,
-0.12319041,
0.34664405
],
[
0.93463534,
-0.63602337,
-0.39907239
],
[
-0.72472422,
0.54725996,
-0.02398138
],
[
0.25949069,
-0.75382139,
0.81069439
],
[
-0.55040538,
0.30856852,
-0.06689283
]
] |
[
[
0.050355134984878196,
0.0025095914007235527,
0.002168278774574414
],
[
0.0025095914007235527,
0.02926542548510517,
0.0072450949160673215
],
[
0.002168278774574414,
0.0072450949160673215,
0.03356274069406269
]
] | true
| null | null | null | null | null | 1.918678
| 0.92505
| null |
CO_1015443723204130319576119
|
10154437232041303195761199375414593027836553987658901149706706189218305069939775356571067536647999506230998065413731524171639348536268106576892873889248542
|
12635176516767968638668195424812223405794566625277312062778428850778533709684906008107795271706013370780412194067630023849228955213268561831864492455946629
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23419941,
1.45956931,
8.47473303
],
[
1.08862553,
10.31177806,
6.490678
],
[
1.92488429,
5.65613647,
4.18910665
],
[
2.4225815,
7.02848036,
1.13102864
],
[
11.29002691,
5.05463643,
10.28368066
],
[
9.27907882,
8.57477568,
4.77269273
],
[
7.50919899,
0.56638409,
8.31230102
],
[
5.89930455,
2.62983831,
6.0875447
],
[
9.63412293,
2.32674641,
11.2927349
],
[
9.61257356,
0.71579459,
5.30791875
],
[
1.42962213,
9.78751928,
9.75950889
],
[
6.02828129,
6.48451371,
4.43822105
],
[
4.42653065,
10.6772789,
6.04098909
],
[
6.04793659,
2.69736674,
10.08295205
],
[
5.18118072,
6.41277442,
9.62304841
],
[
10.87392501,
6.15496403,
7.14553388
],
[
7.2276209,
4.77698222,
1.14676425
],
[
3.90547621,
1.04408578,
2.97189026
],
[
8.33550984,
8.03456829,
8.38299822
],
[
10.23414888,
5.9699247,
2.0633697
],
[
2.39251854,
2.15539862,
5.9518083
],
[
4.23836482,
9.71802596,
0.22800812
],
[
0.70928497,
2.68363022,
3.01397297
],
[
9.24846614,
10.38563744,
10.98575062
],
[
2.98896774,
7.53434731,
6.85911116
],
[
2.57318579,
1.22137615,
11.18308784
],
[
2.85754574,
4.12894696,
8.5517972
],
[
3.59975801,
4.19821073,
0.65607233
],
[
7.15052455,
8.06814852,
0.49918999
],
[
7.39438124,
11.12352714,
2.29608355
],
[
3.59374349,
8.51769525,
3.75848389
],
[
8.6775346,
3.79820496,
4.73042105
],
[
1.02459906,
5.20474245,
8.43117215
],
[
7.69003687,
7.36788085,
5.05199755
],
[
5.99662709,
0.27842916,
6.84203197
],
[
10.62554522,
10.01054025,
5.44804128
],
[
3.70197945,
8.55810266,
1.71796646
],
[
0.27834849,
4.81347153,
3.07502543
],
[
10.34542365,
2.31114993,
4.2248294
],
[
3.58448861,
6.07139012,
8.1429495
],
[
9.7715394,
7.87712866,
6.90651207
],
[
8.03242089,
9.93679303,
8.05290936
],
[
1.30646969,
6.36350175,
6.03865531
],
[
8.2877406,
8.71737825,
10.34927389
],
[
9.34146148,
1.11580342,
7.2187349
],
[
1.71164865,
8.60171237,
8.01703275
],
[
3.80856288,
6.17188392,
0.00903645
],
[
2.82209161,
0.18053481,
6.72265634
],
[
10.03719551,
4.46854878,
0.44986793
],
[
2.03671228,
3.70643332,
4.78745571
],
[
2.06881762,
4.18412935,
10.53659737
],
[
3.8860126,
2.20378589,
10.19313024
],
[
8.63272906,
0.71920863,
0.98795488
],
[
5.55382156,
3.70542499,
0.78579071
],
[
8.56701369,
9.43854214,
1.44960848
],
[
11.07141438,
9.89525255,
10.82365262
],
[
2.90819688,
5.25193196,
2.21526148
],
[
2.37188346,
8.47457679,
10.9130941
],
[
6.76932707,
4.38961602,
5.41907626
],
[
10.06264576,
7.42952449,
3.5124841
],
[
8.50103888,
10.60963218,
4.03267296
],
[
0.92971543,
0.92798382,
10.1937145
],
[
3.1597341,
10.77507728,
10.1151878
],
[
10.09703593,
6.34217002,
9.05511478
],
[
9.87126064,
4.78671793,
6.06239185
],
[
8.49472606,
6.58731353,
1.20606607
],
[
6.11248184,
9.9944362,
1.15045089
],
[
6.25180065,
5.80114781,
2.6367465
],
[
5.54564525,
8.31897118,
3.88741577
],
[
2.28557267,
9.00763455,
5.42426191
],
[
9.44283796,
0.74768818,
9.71354513
],
[
6.49197513,
6.08697709,
11.12409068
],
[
4.50113563,
8.86303107,
6.7525906
],
[
0.30225215,
10.7683984,
8.24125035
],
[
4.90908796,
4.35864726,
9.53181482
],
[
1.9733009,
1.30085306,
3.92680771
],
[
1.53578162,
2.54184089,
7.88161799
],
[
0.53096848,
6.42170132,
0.64805305
],
[
3.45735699,
11.29930388,
1.2681775
],
[
5.83555011,
1.09106795,
2.50813094
],
[
4.44429595,
1.75001606,
4.95807342
],
[
6.68045365,
7.05362029,
8.29953636
],
[
6.43864919,
0.75590641,
10.057685
],
[
3.79838532,
6.5492928,
4.96802145
],
[
0.43332542,
0.99086736,
6.24571034
],
[
1.90006351,
7.4022512,
3.05860381
],
[
8.68277882,
4.5068106,
2.83617526
],
[
10.79799968,
3.11807274,
9.78864045
],
[
2.9319094,
2.55337335,
1.73647374
],
[
7.84008635,
3.19930675,
11.05809343
],
[
11.27985682,
2.1591095,
1.32834637
],
[
4.07574803,
10.54442914,
3.99579969
],
[
7.76158502,
2.04736183,
5.22650482
],
[
5.46966814,
8.29535881,
10.59569423
],
[
6.66978915,
2.61020442,
8.03089219
],
[
3.99144393,
3.17384109,
7.02032976
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2158"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3809974239932201990646611
|
3809974239932201990646611948750736636505014242523190428545956739513214669981620966162424947608776315661497068688129100103138112626017852687775062583593516
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.009555
|
[
[
0.40443537,
0.44714969,
-1.03964102
],
[
0.93498366,
0.47466501,
0.24697923
],
[
0.500398,
0.28474821,
0.40784789
],
[
-0.12686504,
-0.08298207,
1.23365383
],
[
1.42103908,
-0.14011729,
0.8784692
],
[
0.13724385,
0.06269436,
-0.64217743
],
[
0.25693447,
-0.40430482,
-1.45388235
],
[
-0.40762527,
1.03254092,
-0.08284167
],
[
0.11565157,
-1.59975502,
-0.92182722
],
[
0.40210179,
1.51655458,
-0.4703339
],
[
-0.51316425,
-0.39060363,
-0.45102059
],
[
0.04759184,
0.07462852,
0.20320263
],
[
0.46637312,
1.01858312,
0.62559256
],
[
0.63914324,
0.30979849,
-0.17247528
],
[
0.65371157,
1.14465982,
-0.88342584
],
[
-0.11968294,
-1.06145918,
-0.70572042
],
[
-0.34782284,
-0.65034255,
0.02237801
],
[
0.38115236,
0.17814263,
-0.28837732
],
[
-0.57867153,
-0.06179273,
0.57031372
],
[
0.25086404,
0.63986947,
0.30220859
],
[
-0.17659259,
-0.27236747,
0.90698186
],
[
0.29589234,
-1.09331819,
-0.18576034
],
[
0.6904869,
-0.64900193,
1.19754729
],
[
0.99697036,
-1.09698693,
-0.76868593
],
[
-0.17280472,
0.04674125,
0.32546767
],
[
-0.33599994,
1.4788599,
-0.6193784
],
[
-0.78444208,
-0.25364802,
0.0310437
],
[
0.37867836,
-0.91203939,
-0.52686129
],
[
0.24738892,
-0.42416922,
-1.17943158
],
[
0.08126934,
0.4568101,
-0.60615185
],
[
0.38856956,
-0.03367497,
0.33818301
],
[
0.66876999,
0.72696823,
-0.77272708
],
[
-0.56853661,
-0.72751126,
0.60306266
],
[
0.16341919,
-0.13184047,
-0.10459022
],
[
-0.08259146,
-1.11724057,
0.40140751
],
[
-0.7673374,
-0.05149932,
-0.51101714
],
[
-0.37508297,
0.11258069,
-0.11972569
],
[
0.39445968,
0.87580873,
-0.0169597
],
[
-0.11098201,
-0.9286122,
-0.13010435
],
[
0.04900954,
-0.1599358,
-0.12636108
],
[
-0.38308149,
0.12318487,
-0.59495431
],
[
0.35387804,
-0.34198033,
0.33844646
],
[
0.09781676,
-0.04639549,
-0.47728843
],
[
-0.43497657,
0.11128323,
0.43775758
],
[
-1.11228229,
0.06413655,
0.96186031
],
[
0.69213727,
-0.2399278,
-0.80514439
],
[
-0.4569995,
-0.33676089,
0.07989287
],
[
0.32560582,
-0.45506202,
-0.35655868
],
[
-0.16302974,
-0.58303862,
-0.09892164
],
[
0.0899494,
1.33466444,
-0.45517783
],
[
-0.08108575,
0.44035676,
-0.28066486
],
[
-0.18671164,
-0.38627343,
0.41511547
],
[
-0.48361129,
-0.51825535,
0.37189994
],
[
0.02957219,
-0.16115263,
-0.54794741
],
[
-0.12696817,
-0.22735957,
0.25042878
],
[
0.51072038,
0.83666587,
0.36270012
],
[
-1.12866193,
0.47370536,
0.93819616
],
[
-0.82203305,
-0.54100661,
-0.0722156
],
[
-0.3639579,
-0.23270355,
0.22990394
],
[
-0.80634696,
-0.16921763,
0.81812831
],
[
0.41676672,
-0.05543647,
0.65844921
],
[
0.02140647,
-0.6034448,
0.34897481
],
[
0.51460479,
0.02658237,
0.74393114
],
[
-0.53177232,
0.21053978,
-0.5497686
],
[
-0.22285938,
0.59680769,
0.74711504
],
[
-0.23418718,
0.11795865,
0.59872188
],
[
-1.30873758,
-0.19542169,
0.06954782
],
[
-0.14279798,
0.45485339,
0.40005134
],
[
-0.54646286,
-0.05844785,
-0.48385153
],
[
-0.13133302,
-0.23488742,
0.17795979
],
[
-0.23512772,
0.91902663,
0.34972412
],
[
-0.0063668,
0.91623019,
-0.43123035
],
[
-0.91502047,
-0.9392394,
0.78575117
],
[
-0.33352437,
0.99358819,
0.39267047
],
[
0.82353913,
-0.78709525,
0.21991436
],
[
0.17420793,
-0.01739379,
0.55506925
],
[
-0.1594206,
-0.37221545,
-0.0578047
],
[
0.62283458,
0.06578842,
-0.37564445
],
[
0.33727805,
0.341074,
0.57663676
],
[
0.32058305,
0.10996024,
-0.02906326
],
[
0.29649894,
-0.41343748,
-1.11208498
],
[
-0.07332479,
0.15196543,
0.24111598
],
[
0.45707273,
-0.13098695,
0.81571196
],
[
-0.06519719,
-0.0353673,
0.09211354
],
[
-0.44386947,
-0.26170098,
-0.25519137
],
[
0.21331054,
-0.1291084,
-0.62952564
],
[
0.39311649,
-0.38073358,
0.1879646
],
[
-0.01473282,
0.87806567,
0.29489241
],
[
0.36781988,
0.18194832,
-0.51309151
],
[
-1.17670674,
0.55358362,
-0.50220004
],
[
-0.29745968,
-0.06690457,
-0.7522569
],
[
-0.1978222,
-0.83421991,
-0.49695781
],
[
0.0069131,
0.53466146,
0.10768537
],
[
0.36719811,
-0.78651115,
-0.08598867
],
[
-0.30999137,
1.46192094,
0.62101548
],
[
0.90531876,
0.08668276,
0.19595639
]
] |
[
[
0.031960341403828335,
0.0007539556902264842,
0.0012014924603248836
],
[
0.0007539556902264842,
0.02519956226164401,
0.01093123176473204
],
[
0.0012014924603248836,
0.01093123176473204,
0.028154930782522625
]
] | true
| null | null | null | null | null | 1.849961
| 0.900012
| null |
CO_8932359929996467823558556
|
8932359929996467823558556375387935198876187437312356881237739520821579600143200022646844959450721452762589719878599956731884335543389942017972969747725287
|
4345256646405746824692749159520294850518506427891791213987245289476188914974168852538700236311424874539766445664181473354829338483380869521370518352468932
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28827808,
1.47635268,
8.69064561
],
[
1.08444107,
10.30117813,
6.46989213
],
[
1.94435106,
5.59981863,
4.05817136
],
[
2.29551628,
7.09947858,
0.92188513
],
[
10.78866413,
5.30038188,
10.13156478
],
[
9.28339402,
8.52499896,
4.82428287
],
[
7.55740895,
0.27399217,
7.90367697
],
[
5.85978572,
2.36885133,
6.15204531
],
[
9.73376622,
2.57504361,
0.2123261
],
[
9.74359812,
0.50149205,
5.39563836
],
[
1.30654299,
9.99551658,
9.81544436
],
[
6.0146694,
6.4747533,
4.50550884
],
[
4.41461241,
10.38122322,
5.87778815
],
[
6.15109261,
2.86327351,
10.08958585
],
[
5.2242499,
6.42864849,
9.67739185
],
[
10.98579277,
6.05851182,
7.08884851
],
[
7.37616582,
4.97408129,
1.27102983
],
[
3.80438953,
1.02607768,
3.03084199
],
[
8.30514981,
7.93867089,
8.13524257
],
[
10.19156393,
6.0318407,
2.10875928
],
[
2.34930559,
2.11526731,
5.95723311
],
[
4.24245014,
9.7073618,
0.21993061
],
[
0.43101805,
2.77529592,
3.29105584
],
[
9.07039698,
10.65991432,
10.93617715
],
[
2.95532102,
7.62042516,
6.93595112
],
[
3.00416974,
1.18508068,
11.09378719
],
[
2.90506109,
4.19499915,
8.59894921
],
[
3.72670869,
4.20612499,
0.74928938
],
[
7.24983962,
8.21140911,
0.3963563
],
[
7.4696149,
11.0409712,
2.35219666
],
[
3.5109332,
8.46462503,
3.66367809
],
[
8.5840615,
3.74771515,
4.89795293
],
[
0.97129806,
5.50339826,
8.65429656
],
[
7.73369881,
7.31732794,
5.06576239
],
[
5.87809201,
0.36322541,
6.46582074
],
[
10.71178021,
10.00684194,
5.46672507
],
[
3.92768677,
8.25868324,
1.72451279
],
[
0.19880575,
4.80595414,
3.12673996
],
[
10.10343294,
2.31688019,
4.33201908
],
[
3.62327295,
6.20303112,
8.21954452
],
[
9.94150555,
7.72248935,
6.71915506
],
[
7.90969715,
9.71022727,
7.22157239
],
[
1.33314444,
6.41636442,
6.0127853
],
[
8.29321855,
8.64950223,
10.03178621
],
[
9.51415273,
0.87100491,
7.31277913
],
[
1.68488349,
8.7464714,
8.08648279
],
[
3.57746259,
6.0908203,
11.08230899
],
[
2.84936048,
0.12468953,
6.63845013
],
[
9.68375951,
4.71506916,
0.48063785
],
[
1.75031041,
3.65655837,
4.8313405
],
[
2.7042363,
3.2917824,
10.46325778
],
[
4.87707937,
1.56103779,
10.50339498
],
[
8.74272665,
0.83999887,
1.14403032
],
[
5.63189395,
3.86957954,
0.92344033
],
[
8.58851684,
9.56209622,
1.23244059
],
[
10.81397401,
9.65070656,
10.54519446
],
[
2.98662989,
5.23955816,
2.21441539
],
[
2.37332956,
8.73973746,
11.13661787
],
[
6.67226103,
4.3239751,
5.34324712
],
[
10.26041508,
7.61153588,
3.37711839
],
[
8.50880348,
10.47359101,
4.05406859
],
[
1.24825743,
0.87488018,
10.10767404
],
[
3.30671418,
10.7475706,
10.00422776
],
[
9.7474496,
6.30147461,
8.86651502
],
[
9.97509291,
4.67647437,
5.99734244
],
[
8.4776863,
6.809548,
1.25452052
],
[
6.23111425,
9.90156027,
1.122092
],
[
6.22868814,
5.88482776,
2.69343946
],
[
5.40567317,
8.42539317,
4.36148894
],
[
2.43709318,
9.04594079,
5.42952358
],
[
9.96420374,
0.965198,
10.15302771
],
[
6.62980149,
6.02924091,
11.06962714
],
[
4.60028744,
8.80814563,
6.95935299
],
[
0.30963403,
10.77488049,
8.20508427
],
[
4.90201571,
4.36304347,
9.48855508
],
[
1.84007421,
1.37432418,
3.69182262
],
[
1.44478153,
2.78868824,
7.84938701
],
[
0.31360424,
6.36552816,
0.54995567
],
[
3.30106164,
11.1802823,
1.28272657
],
[
5.84667822,
0.77300021,
2.79640242
],
[
4.23068553,
1.94063678,
4.98379207
],
[
6.70002432,
6.83943377,
8.27539343
],
[
7.4494696,
11.24097754,
9.7409367
],
[
3.76678822,
6.51186279,
4.78809288
],
[
0.47160356,
0.96811638,
6.05586954
],
[
1.78278135,
7.39821799,
3.05527156
],
[
8.66459546,
4.64581604,
3.0168645
],
[
10.65867532,
3.29573981,
9.74913578
],
[
3.19665734,
2.39152233,
1.58097429
],
[
7.82202659,
3.10074815,
11.26543634
],
[
11.24590703,
2.42374992,
1.48970614
],
[
3.82173247,
10.54951611,
3.95417583
],
[
7.80592107,
1.86744935,
5.43338763
],
[
5.36059153,
8.34589904,
10.53243942
],
[
6.63212099,
2.13457049,
8.12013088
],
[
3.80422774,
3.20861511,
7.08846806
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4086"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3998526082082076464541605
|
3998526082082076464541605377523043927210679234688240051687496311528347906399937706876986245144375209881719832805198551682513006232439967864262430509512779
| 2025-04-16T21:31:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.616456
|
[
[
0.37073547,
1.44487849,
-0.30275833
],
[
0.51386314,
0.72477741,
-0.86080127
],
[
0.80412178,
0.17393678,
0.33601125
],
[
0.17196936,
-0.64437191,
0.40278069
],
[
0.51566336,
0.53377573,
0.08226062
],
[
0.18682987,
0.58019132,
0.99960002
],
[
-0.29619574,
-0.73133214,
0.91932893
],
[
0.64291626,
0.2986472,
-0.61620653
],
[
0.62354539,
-0.52680371,
0.83077853
],
[
0.50419176,
-1.02839508,
-0.2269283
],
[
-0.30468621,
-1.06779757,
-1.03178897
],
[
0.22257332,
-0.23033885,
0.90374513
],
[
-0.89507335,
0.91358332,
0.31992931
],
[
-0.47294334,
-0.77954852,
0.29471698
],
[
-0.01893581,
1.33922791,
-0.45047514
],
[
0.36705388,
-0.15276345,
-0.86108084
],
[
0.14487136,
0.19374477,
0.28269676
],
[
-1.1108426,
0.40322723,
0.72806593
],
[
0.03824203,
0.63560582,
0.67065847
],
[
-1.68831105,
-0.39040855,
-0.25017246
],
[
-1.48659536,
0.22409355,
0.00310697
],
[
0.2986698,
0.27421241,
-0.76836113
],
[
-0.38909473,
-0.04098916,
-0.95519019
],
[
0.54094981,
-0.8564323,
-0.59787482
],
[
0.75812261,
0.68189395,
0.54904394
],
[
1.06187004,
0.29307393,
-0.4911894
],
[
0.39684291,
-0.66978901,
0.19340149
],
[
0.33937887,
-0.16692409,
0.98189944
],
[
-0.32302669,
-0.79809611,
-1.12947046
],
[
0.35962137,
-0.48336617,
-0.57535102
],
[
0.49451261,
-0.46905564,
-0.60280045
],
[
1.1440842,
-0.07767877,
0.96714608
],
[
-1.4062359,
0.31863106,
-0.62488524
],
[
0.13220576,
-0.50736596,
-0.36195857
],
[
0.90130301,
0.04037115,
0.95317257
],
[
-0.43245832,
-0.13837828,
-0.17459312
],
[
-0.19130743,
-0.64614951,
0.33456582
],
[
-0.4603292,
-0.59231706,
-0.22767874
],
[
-0.0445323,
0.04776568,
0.21747184
],
[
-0.06555728,
-0.19958063,
0.23343234
],
[
-0.12316948,
0.19258888,
0.13813977
],
[
-0.56243138,
0.68768932,
-0.29996592
],
[
-1.15949406,
0.77853479,
0.7094359
],
[
0.07049308,
0.05762728,
-0.00930444
],
[
-1.35109591,
0.41072691,
0.75400737
],
[
-0.03528459,
-1.15319703,
-0.43017422
],
[
0.48036949,
0.37402604,
-0.9574877
],
[
-0.03988813,
-0.53469195,
0.19602338
],
[
0.27827206,
-0.09309127,
-0.02431433
],
[
0.20338702,
-0.56074286,
0.69317161
],
[
0.07391919,
0.10682276,
-0.17199081
],
[
-0.55117474,
-0.25300984,
0.54022942
],
[
0.14723356,
0.60246921,
0.34321379
],
[
-0.86645073,
0.54658896,
-0.57955541
],
[
0.08403876,
-0.46173137,
0.56444627
],
[
-1.02805014,
0.46994032,
0.05165355
],
[
0.2735259,
-0.85524039,
-0.25803586
],
[
0.13571913,
0.91623534,
-1.09806606
],
[
0.26669517,
-0.53704458,
0.09565267
],
[
0.34920061,
-0.67461648,
-0.46411585
],
[
0.30560944,
0.01410457,
0.25433122
],
[
0.79877803,
-0.25779378,
0.62569906
],
[
-0.09725617,
-0.35098378,
1.39600107
],
[
-0.07761805,
-0.09366389,
0.37782461
],
[
-1.03294309,
-0.41414568,
-0.21515475
],
[
-0.09824741,
-0.14535012,
0.44244237
],
[
-0.76074564,
0.16571196,
-0.06276571
],
[
0.77187458,
0.25636277,
-0.66041243
],
[
0.01934253,
0.55899612,
-0.96156085
],
[
-0.82448386,
-0.16494299,
1.25600522
],
[
-0.14937656,
0.55626368,
-1.16902907
],
[
0.32268336,
-0.61759337,
0.76530025
],
[
-0.10637118,
-0.54704001,
-0.36872778
],
[
-0.16394789,
-1.13988273,
0.92038377
],
[
0.27325967,
0.16366044,
0.28448761
],
[
-0.55318054,
0.04818074,
-0.03053123
],
[
0.61724928,
0.40388278,
-0.40971571
],
[
0.15629516,
-0.00542639,
0.66092479
],
[
-0.30792334,
-0.15114569,
-0.72136729
],
[
0.88724467,
-0.0734547,
-0.06821287
],
[
0.37359792,
-0.06711569,
-0.12669279
],
[
0.24335335,
0.07366127,
-0.41384897
],
[
0.83854034,
0.30971807,
-1.03097753
],
[
-0.19556335,
-0.37432309,
-0.25191448
],
[
-0.02054922,
-0.39172185,
0.21488086
],
[
0.34490411,
1.16653697,
0.08862654
],
[
-0.88437547,
0.45368445,
0.50357353
],
[
-0.30619032,
0.61523655,
-0.27475307
],
[
-0.52450317,
0.42835612,
-0.30430097
],
[
0.55718481,
-0.02495096,
-0.09573072
],
[
0.24684467,
-0.00989384,
-0.09127989
],
[
0.20068777,
0.70822593,
-0.44835894
],
[
0.36101256,
0.50344723,
-0.34996934
],
[
0.08249369,
0.93579666,
0.45518143
],
[
-0.12660679,
-0.28952342,
-0.53927082
],
[
0.1960148,
-0.08729735,
0.50153335
]
] |
[
[
0.053232410873286916,
-0.0023686257749193093,
0.005627073072317296
],
[
-0.0023686257749193093,
0.034518940179257426,
0.009624566723673915
],
[
0.005627073072317296,
0.009624566723673915,
0.03469228773432368
]
] | true
| null | null | null | null | null | 1.750828
| 0.925295
| null |
CO_5383266718857625136236185
|
5383266718857625136236185170670345023401769660865802264563807218699902644153347551057718196063262928053691003456023969552366799167164114856739777201126091
|
6390525575771862062404153652527473863657488600735204769305029138950229350180075240505121942770554065775780319500260658394545377389088759378665515153387616
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2716634,
1.4029799,
8.37646911
],
[
1.05005011,
10.32679628,
6.3881936
],
[
2.01251474,
5.59604985,
3.95066616
],
[
2.19881063,
7.13497565,
0.83209753
],
[
11.1789666,
4.93610701,
10.15921749
],
[
9.10728804,
8.58847968,
4.71955295
],
[
7.60268909,
0.43593315,
8.36632735
],
[
5.86098789,
2.65010563,
6.40257624
],
[
9.62057709,
2.41524709,
0.07009752
],
[
9.65467814,
0.80485517,
5.3638277
],
[
1.46281047,
9.99927584,
9.75304651
],
[
5.80832814,
6.44554119,
4.4462375
],
[
4.65946225,
10.52956115,
5.99426511
],
[
5.96792424,
2.60610346,
10.24809023
],
[
5.17469217,
6.34788408,
9.73105302
],
[
10.88902005,
6.00639011,
6.9910056
],
[
7.25295865,
4.80708268,
1.2465929
],
[
4.08655178,
1.11026373,
3.00229991
],
[
8.4313047,
7.81788576,
8.37303784
],
[
10.37332664,
5.99489843,
2.03020255
],
[
2.62259657,
2.10103037,
5.90830373
],
[
4.44804932,
9.81660235,
0.17865796
],
[
0.73414925,
2.65513663,
3.24079183
],
[
9.52922058,
10.40060208,
11.31686888
],
[
2.8922178,
7.47211227,
6.71325032
],
[
2.43225286,
1.24192965,
0.09118113
],
[
2.76479739,
4.23686943,
8.56552499
],
[
3.59184251,
4.15748678,
0.50182649
],
[
7.34566723,
8.12958505,
0.56702387
],
[
7.461656,
11.11661544,
2.39367098
],
[
3.23216868,
8.78637363,
3.476242
],
[
8.45188937,
3.91244966,
4.66553648
],
[
1.04960429,
5.27705014,
8.41998784
],
[
7.33487946,
7.73454082,
4.95226295
],
[
6.0292042,
0.47379515,
6.76354526
],
[
10.57820605,
10.15027576,
5.42298042
],
[
3.32585637,
8.82872904,
1.44107858
],
[
0.30251352,
4.83007918,
3.09696035
],
[
10.29150983,
2.2491263,
4.13017825
],
[
3.60335662,
6.2399147,
8.16003695
],
[
9.66549933,
7.62433182,
6.58436535
],
[
8.05569281,
9.79798722,
8.08683933
],
[
1.32277495,
6.30409774,
5.86288378
],
[
8.55312344,
8.65197241,
10.38122299
],
[
9.44221087,
0.99944316,
7.3353553
],
[
1.82017352,
9.00562458,
7.81927476
],
[
3.70656146,
6.12444097,
11.30540689
],
[
2.94970847,
0.13757678,
6.50286101
],
[
9.85531271,
4.50214362,
0.3463582
],
[
1.96391652,
3.69020658,
4.64416974
],
[
1.88979587,
4.05334985,
10.53349182
],
[
3.90877322,
2.20786623,
10.55840653
],
[
8.82668859,
0.65571341,
1.20888815
],
[
5.54964843,
3.63675013,
0.85495864
],
[
8.6072958,
9.47469247,
1.51516818
],
[
0.08746663,
9.9155747,
11.23700155
],
[
2.84773345,
5.28572733,
2.11279056
],
[
2.03290204,
8.25126726,
10.59898513
],
[
6.62615882,
4.49062736,
5.45401875
],
[
10.01477931,
7.4771384,
3.47026305
],
[
8.33713279,
10.66472031,
4.1631784
],
[
0.93815006,
0.8848912,
10.09952775
],
[
3.2331377,
10.87153073,
10.12879957
],
[
9.97429497,
6.22844183,
8.83709286
],
[
9.92081111,
4.74025272,
5.87037726
],
[
8.47584185,
6.65154132,
1.35769557
],
[
6.21881138,
9.82274999,
1.27244659
],
[
6.13413646,
5.38176805,
2.87180874
],
[
4.94943736,
7.96707963,
3.6217498
],
[
2.25102264,
9.07158126,
5.15884361
],
[
9.27451357,
0.62480073,
10.05523691
],
[
6.61663724,
6.12907272,
11.14050618
],
[
4.49619379,
8.81679155,
6.81885024
],
[
0.25784948,
10.80825768,
8.16571159
],
[
4.66909724,
4.32851474,
9.62959961
],
[
2.11859446,
1.2608031,
3.94148956
],
[
1.60987847,
2.59165625,
7.86542523
],
[
0.29353644,
6.3331628,
0.38317414
],
[
3.55618569,
0.03761706,
1.38050037
],
[
5.9999931,
1.09016771,
2.6311872
],
[
4.50212323,
1.88079103,
4.99103958
],
[
6.76739493,
6.87755975,
8.52328197
],
[
6.32617632,
0.61048731,
10.07738335
],
[
3.78122762,
6.36744013,
5.13904986
],
[
0.42083686,
1.10176951,
6.14985689
],
[
1.67315877,
7.35163394,
2.89126135
],
[
8.84803698,
4.34644454,
2.72935119
],
[
10.61892185,
2.97760783,
9.69744323
],
[
2.95249259,
2.48624803,
1.75598175
],
[
7.70237577,
3.10027662,
11.24704236
],
[
11.30759949,
2.21112619,
1.3862201
],
[
4.22419404,
10.53022869,
4.02153329
],
[
7.85300363,
2.10853371,
5.38765624
],
[
5.34522628,
8.24789581,
10.6066447
],
[
6.71807853,
2.58474613,
8.30510665
],
[
3.97574763,
3.34131497,
6.98855445
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1271"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3982194107881685576536800
|
3982194107881685576536800306982657204006279516280257737472124019971567635121245517345300248372996032734724638212184116415589773208684487161884100245666215
| 2025-04-16T16:25:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.475202
|
[
[
-0.35048438,
-0.06397658,
0.37213827
],
[
-0.9530317,
-0.58032048,
-0.4933888
],
[
-0.96948394,
0.04566206,
0.35414828
],
[
-0.70360537,
1.01793685,
0.83636126
],
[
0.22900764,
-0.00462121,
-0.70740871
],
[
0.87352799,
-0.070465,
-0.22928896
],
[
0.22599166,
0.92571132,
0.17377975
],
[
0.0796091,
-0.3129593,
0.81451205
],
[
1.01570707,
-0.83691679,
-0.50899711
],
[
-0.53065033,
-0.97864101,
-0.44733293
],
[
-0.8296547,
0.60790627,
-0.24449074
],
[
0.19498206,
-0.84608338,
0.09686727
],
[
-1.27149847,
0.30033313,
-0.32812134
],
[
0.80219644,
-0.41337454,
0.44301056
],
[
0.4482484,
-0.30117352,
0.44925385
],
[
0.47514416,
0.31145863,
0.18275203
],
[
0.37688888,
0.46930435,
-0.23559608
],
[
0.13620811,
-1.16897399,
0.94446964
],
[
-0.59071237,
0.5739881,
0.1109458
],
[
0.92822947,
0.06457593,
1.29171842
],
[
-0.21725544,
-0.18259257,
0.81241745
],
[
0.28547021,
1.536006,
-0.53240209
],
[
-0.07971021,
-0.50217674,
-1.34239315
],
[
0.49219306,
-0.76136571,
0.14209346
],
[
-1.07816602,
0.39226488,
-0.80224608
],
[
-0.34174529,
-0.35108639,
-0.32318428
],
[
0.32450001,
-0.66242322,
-0.49257895
],
[
0.98519602,
-0.63309067,
-0.34726585
],
[
-0.86062038,
0.96158374,
-0.44654521
],
[
0.48873702,
1.19010529,
0.13923668
],
[
0.25802787,
0.18778312,
-0.06821832
],
[
-0.70538595,
-1.42078974,
0.56236158
],
[
-0.70993812,
0.9502336,
-0.35701989
],
[
-0.12381474,
0.25537683,
0.16809625
],
[
-0.7642818,
0.30440975,
-1.20085306
],
[
-0.09122192,
-0.07640687,
-0.01159697
],
[
-0.8642662,
-0.8011972,
0.92186742
],
[
-0.13351981,
-0.23978279,
0.12728824
],
[
0.59889996,
1.14084621,
-0.74290419
],
[
0.36002336,
-0.04963802,
0.12199938
],
[
0.24466273,
-0.50886265,
0.9241704
],
[
0.58703282,
-0.97985197,
0.2097338
],
[
-0.52447871,
-0.61582235,
0.59260687
],
[
-0.2405274,
-0.26124864,
-0.54816352
],
[
-0.37288173,
-0.35941817,
1.21692508
],
[
0.77182211,
0.46521136,
-0.81588671
],
[
0.82902963,
1.21424456,
-0.35616069
],
[
0.88774536,
-0.07380967,
-0.21477838
],
[
0.07081438,
0.04930578,
-0.31903319
],
[
-0.32860712,
-0.43408847,
-0.61648342
],
[
0.00104882,
-0.31287619,
0.9297029
],
[
-0.56570521,
-0.41264335,
0.20336176
],
[
-0.15535798,
-0.45137633,
0.15746526
],
[
-1.23197529,
-0.4037515,
-0.03016995
],
[
-0.55111038,
-0.52096072,
0.83144562
],
[
-0.1670972,
-0.10795066,
0.17179421
],
[
-0.18515343,
0.09961243,
0.04627141
],
[
0.51779612,
-1.08009949,
0.94087515
],
[
0.01583682,
0.30122377,
-0.09210783
],
[
-0.47306389,
0.0668556,
-0.70226933
],
[
-0.04305979,
-0.33166453,
0.02652456
],
[
0.88298376,
0.31166696,
0.82244674
],
[
0.38866657,
-0.38745754,
-0.21989986
],
[
0.59802512,
0.0112201,
-0.45832865
],
[
0.41845705,
0.02788872,
0.14519385
],
[
0.12018828,
0.15831952,
-0.23048877
],
[
0.04686725,
-0.60958621,
0.24143962
],
[
-0.64216894,
0.10607601,
0.22428495
],
[
0.66961074,
0.86250598,
-0.39973458
],
[
-0.14335781,
1.12011972,
1.09097369
],
[
-0.12020111,
0.76013268,
-0.94537972
],
[
0.01012435,
0.41162769,
-0.22728946
],
[
0.23799436,
0.74458313,
0.05868159
],
[
0.41804108,
-0.14103753,
0.24179389
],
[
-0.25437159,
0.46430983,
-0.68378686
],
[
1.09270612,
0.13419365,
0.28788264
],
[
0.76988034,
0.63529959,
-0.36868401
],
[
0.36643138,
0.14714201,
-0.57945078
],
[
-0.37947211,
0.07340242,
-0.59440781
],
[
-0.13056275,
-0.39747993,
-0.5721586
],
[
-0.06842493,
-0.31767593,
-0.40368221
],
[
0.55440721,
0.11929188,
0.36294668
],
[
-0.2890527,
0.57872529,
-0.19677671
],
[
0.34722736,
0.11305862,
0.84493756
],
[
0.1072121,
0.34737207,
-0.46433529
],
[
-0.11679843,
-0.08647298,
-0.51438736
],
[
0.60274089,
-0.24635868,
0.05194024
],
[
0.00435363,
-0.0469474,
0.76451412
],
[
0.17104357,
-0.16454859,
0.14839426
],
[
-0.83911982,
-0.13479582,
-0.34032653
],
[
-0.12341173,
0.07601671,
0.88093492
],
[
0.41842616,
-0.00549027,
-0.1817082
],
[
-0.4761932,
0.47581929,
0.26130241
],
[
-0.67606076,
-0.49537995,
-0.4092375
],
[
0.23138902,
-0.08940314,
-0.53846802
],
[
-0.72992203,
0.16663444,
0.23845891
]
] |
[
[
0.05042039626047201,
-0.004449333935755805,
0.0007427486923419225
],
[
-0.004449333935755805,
0.030534619863303403,
0.010285550004949868
],
[
0.0007427486923419225,
0.010285550004949868,
0.03404777266863487
]
] | true
| null | null | null | null | null | 1.682992
| 0.891834
| null |
CO_6299928799681158075819560
|
6299928799681158075819560789974114988701507243498698442630812419361500707755269386061140010382044735764174755861171336000311449811532340142464017855326677
|
2416825340252405795800880548879020447203772812487357237814423437829319193678221051520878518340583340905783433403196959230135589832915183619132587682142775
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27381545,
1.42603678,
8.38414341
],
[
1.06034017,
10.25464812,
6.44190825
],
[
2.07736396,
5.63058346,
3.94441089
],
[
2.25440632,
7.08040006,
0.8199433
],
[
11.17099366,
5.00748885,
10.16760306
],
[
9.15164187,
8.57911796,
4.73460664
],
[
7.6251983,
0.37712145,
8.40497857
],
[
5.93588858,
2.6695059,
6.32657036
],
[
9.63743592,
2.43011543,
0.09574694
],
[
9.72904475,
0.76024755,
5.42638405
],
[
1.4283206,
9.92221563,
9.69872369
],
[
5.85682644,
6.49356557,
4.41340876
],
[
4.63959872,
10.67290852,
6.07726053
],
[
5.96841017,
2.64244742,
10.20031204
],
[
5.19782916,
6.44513865,
9.64312743
],
[
10.85728326,
6.04690198,
6.9448958
],
[
7.21884525,
4.77316008,
1.25414166
],
[
4.02579842,
1.22610952,
3.01253083
],
[
8.43070095,
7.83799548,
8.38248306
],
[
10.17439048,
5.92383665,
2.01948298
],
[
2.49349452,
2.11785283,
5.93667281
],
[
4.39222329,
9.67282366,
0.22114276
],
[
0.63684257,
2.75138502,
3.20188955
],
[
9.49151039,
10.4453657,
11.19953688
],
[
2.86451444,
7.49499649,
6.75665837
],
[
2.5068984,
1.21428917,
0.07736701
],
[
2.76944931,
4.24512006,
8.55504425
],
[
3.57973224,
4.18175637,
0.51133176
],
[
7.38227856,
8.07190472,
0.50467599
],
[
7.45370991,
11.0514005,
2.34869266
],
[
3.32710817,
8.63446146,
3.628635
],
[
8.55902036,
3.91776322,
4.69401999
],
[
0.88154105,
5.09515895,
8.27058278
],
[
7.47903995,
7.52654748,
4.80793772
],
[
6.13310559,
0.34512181,
7.03767395
],
[
10.59037229,
10.14124565,
5.41128776
],
[
3.44654577,
8.69699752,
1.53141033
],
[
0.30092953,
4.79566793,
3.0760827
],
[
10.31835996,
2.22700637,
4.23498079
],
[
3.535997,
6.20337316,
8.17545545
],
[
9.57372283,
7.73908261,
6.59902058
],
[
7.92208069,
9.81870602,
8.05297655
],
[
1.20312775,
6.47341471,
5.82817174
],
[
8.61900387,
8.65503173,
10.36553372
],
[
9.35406708,
1.19085502,
7.30911107
],
[
1.57541295,
8.65939179,
7.90066274
],
[
3.63773455,
6.08695987,
11.16683367
],
[
2.8340606,
0.01126803,
6.71192239
],
[
9.92802067,
4.49623752,
0.42981247
],
[
2.04217267,
3.80018797,
4.90053743
],
[
1.90055068,
4.21942124,
10.40442286
],
[
3.94264314,
2.2534526,
10.58534072
],
[
8.8287559,
0.76138447,
1.20802291
],
[
5.55079475,
3.74740438,
0.8144232
],
[
8.64484284,
9.49774199,
1.42377892
],
[
11.32883187,
9.89311965,
11.09112599
],
[
2.92263526,
5.23354874,
2.10552095
],
[
2.28177875,
8.37835741,
10.557711
],
[
6.66557942,
4.35490828,
5.44252073
],
[
10.15359146,
7.30679577,
3.64685824
],
[
8.37882804,
10.59552746,
4.11672011
],
[
1.02506867,
0.82749569,
9.99751262
],
[
3.14937629,
10.85298551,
10.37987331
],
[
9.89209149,
6.30571832,
8.93668573
],
[
9.74766679,
4.77686337,
5.99139477
],
[
8.38080504,
6.6586386,
1.47712626
],
[
6.17844033,
9.93569066,
1.19221977
],
[
6.29109153,
5.42785473,
2.87416778
],
[
5.10740495,
7.91346208,
3.39090782
],
[
2.06890112,
8.84886166,
5.20915146
],
[
9.44905777,
0.71261381,
10.0174072
],
[
6.64705527,
6.07294476,
11.1111223
],
[
4.4555965,
8.7346344,
6.50687394
],
[
0.09449084,
10.66380228,
8.19796149
],
[
4.75742922,
4.38314685,
9.70898362
],
[
1.87891803,
1.35441261,
3.97126192
],
[
1.62470987,
2.55718189,
7.85705711
],
[
0.30605684,
6.3595329,
0.5612637
],
[
3.64030557,
0.06092772,
1.45358074
],
[
6.01312111,
1.08135071,
2.85634934
],
[
4.45630505,
1.69708349,
5.15447108
],
[
6.67526449,
6.93712633,
8.32124015
],
[
6.57375285,
0.65527224,
10.08308687
],
[
3.68411977,
6.49918491,
4.87890105
],
[
0.41753259,
0.98839945,
6.29624093
],
[
1.82759052,
7.40874541,
2.92079772
],
[
8.73232884,
4.43903655,
2.77628023
],
[
10.56050725,
3.12610437,
9.58301986
],
[
2.87528963,
2.55223734,
1.72974466
],
[
7.78400031,
3.149108,
11.24883028
],
[
0.09431806,
2.21857718,
1.26401151
],
[
4.02149036,
10.59200125,
4.12991915
],
[
7.95404747,
2.06601764,
5.24780891
],
[
5.58561307,
8.32350697,
10.6264747
],
[
6.59503065,
2.65633325,
8.2775167
],
[
4.06650187,
3.28636756,
7.04964396
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1326"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3982623126662990737917042
|
3982623126662990737917042144239669480385551748089974836477002692224682867631400997299945753415740350744327288824614324499019367675638032685007723330520114
| 2025-04-16T20:03:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.895086
|
[
[
0.2452632,
1.256965,
0.26741721
],
[
0.11774054,
0.06332992,
1.58528305
],
[
-0.12639842,
0.29699366,
0.50789165
],
[
-2.13151373,
0.32451069,
-1.24965297
],
[
-0.04825786,
0.66101993,
1.13806619
],
[
-0.4071308,
-0.27985796,
1.07717623
],
[
-0.54538361,
0.69443138,
-0.60674893
],
[
0.41789732,
-1.2067199,
-0.30716425
],
[
-0.08532505,
0.47943867,
-0.43188755
],
[
-0.51316254,
-0.31517715,
-0.23167257
],
[
-0.57259548,
-0.38664959,
0.59762129
],
[
0.07831252,
0.38302798,
-1.0640435
],
[
1.1340318,
0.14824596,
0.287515
],
[
-0.00191176,
1.26025227,
0.53997492
],
[
1.34804664,
0.40711522,
-0.02463784
],
[
-0.05463898,
0.66906913,
-1.04473608
],
[
0.17390338,
-0.46516261,
0.29915026
],
[
-0.62761276,
0.23695359,
-0.95462531
],
[
-1.14880959,
-1.20017016,
-0.2826332
],
[
-0.07328137,
-0.09577825,
-1.19718772
],
[
-0.80657893,
-0.65847399,
0.88243317
],
[
0.35839274,
2.10797433,
-0.73808795
],
[
-0.88314016,
-0.71484871,
-1.09131913
],
[
-0.05521179,
-0.31994102,
0.67205841
],
[
0.04459292,
-0.19180014,
0.75530627
],
[
0.03622674,
0.50927547,
0.58210879
],
[
-0.89600556,
-0.22207384,
-0.21727317
],
[
-0.08773948,
-0.77744697,
0.41098878
],
[
0.91012867,
-0.70402077,
-0.60779704
],
[
0.36694019,
0.25220443,
1.10511286
],
[
1.11960147,
-1.34474264,
-0.27389953
],
[
-0.01349422,
0.97168223,
-1.40962581
],
[
0.21257989,
-0.29109536,
0.34713361
],
[
0.58944549,
0.9327386,
-0.45678863
],
[
-0.34320316,
-0.60777858,
-0.52495928
],
[
0.23002627,
-0.66116152,
-0.03255163
],
[
0.6030659,
0.21025841,
0.05486573
],
[
0.5227963,
0.24861459,
0.52120189
],
[
-1.02525499,
-0.33133894,
0.40979749
],
[
-1.37777787,
-0.25305166,
-0.49664646
],
[
0.13366289,
0.17919637,
-0.3749037
],
[
-0.13465902,
0.46764062,
0.20499813
],
[
-0.51442756,
0.37982369,
-0.47159377
],
[
-0.33342445,
0.24582707,
-0.4998225
],
[
0.61136874,
-0.17486056,
-0.69895434
],
[
0.13771902,
-0.52000685,
-1.20118476
],
[
0.05801457,
-0.34804493,
0.49360992
],
[
-0.75438282,
0.5780822,
-0.09624673
],
[
0.20263621,
-1.00346019,
-0.14277965
],
[
-0.17452749,
0.16750206,
-0.39614442
],
[
-0.33148896,
-0.48646573,
0.06285713
],
[
0.18177341,
-0.32776024,
0.37085039
],
[
-0.38129773,
0.31909169,
0.02271439
],
[
0.95596672,
0.28708245,
-0.14231412
],
[
0.42997392,
0.04461777,
-0.64925924
],
[
0.51820937,
0.49411721,
-0.15600384
],
[
-0.41772255,
0.32014034,
0.09610226
],
[
0.33780501,
-0.18773501,
0.10851237
],
[
-0.31190623,
0.07825921,
0.31029931
],
[
0.14504719,
0.14313935,
0.28385587
],
[
-0.1032072,
-0.16646789,
-0.64779652
],
[
0.19354867,
0.93352236,
0.66882267
],
[
-0.23593716,
-1.0582947,
0.30448939
],
[
0.83328447,
0.00266913,
-0.3399089
],
[
0.96664518,
-0.68001669,
0.56527279
],
[
0.03635624,
0.42367696,
0.28523851
],
[
-0.33202057,
-0.17477171,
-0.01017438
],
[
-0.11184484,
0.15357576,
0.27384668
],
[
-1.20470559,
0.00757885,
0.09733531
],
[
0.1957371,
0.52253682,
0.01023217
],
[
0.37354472,
0.35810182,
0.3019119
],
[
-0.13050652,
-0.43347241,
0.01528546
],
[
-0.33735733,
0.21124411,
-0.36314835
],
[
0.19308597,
-1.64816856,
-2.60022328
],
[
-0.22378171,
0.19598446,
0.45636539
],
[
-0.12501953,
0.40148694,
0.2497946
],
[
0.88867506,
0.28649403,
0.26868927
],
[
0.42486734,
-0.40288619,
0.5033825
],
[
0.16970087,
0.28700026,
0.62020895
],
[
-0.27355016,
0.54838178,
0.54256608
],
[
0.39184037,
0.27635764,
0.96346299
],
[
0.02243143,
0.84101258,
0.12356949
],
[
0.1094949,
-0.695538,
0.801725
],
[
-0.02460918,
0.17099458,
0.15656054
],
[
0.89066567,
-0.57799418,
0.62368308
],
[
-0.0544926,
-0.24455855,
0.03917118
],
[
-0.07906007,
0.25523745,
0.42166661
],
[
-0.52217203,
-0.69934621,
0.62710688
],
[
-0.17215081,
0.24850708,
-0.50422808
],
[
0.0931648,
-1.12548237,
-0.40396031
],
[
-0.04589957,
0.22582833,
0.09230662
],
[
-0.23264455,
-0.76676131,
0.06749883
],
[
0.7667521,
-0.12908887,
-0.13724055
],
[
0.3901511,
0.59580411,
0.36339709
],
[
-0.10807918,
0.45058569,
-0.00155317
],
[
0.23408111,
-0.33017139,
-0.44271505
]
] |
[
[
0.03037215452919434,
-0.003095583517829348,
-0.0025800407684990236
],
[
-0.003095583517829348,
0.02364993049335601,
0.0027191075587064267
],
[
-0.0025800407684990236,
0.0027191075587064267,
0.03040790188017703
]
] | true
| null | null | null | null | null | 3.084624
| 0.929337
| null |
CO_6943093949610194536748051
|
6943093949610194536748051497650049312194159972331681943368431798950403282620067649200800734705879912787239624562555584874133458748200686176984215054445819
|
9136796943882545460649807366867322412029653296765480706523375411256804732455021504889700292937819220914049049350635313627884426353903330532820643881763495
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2664006,
1.50371287,
8.56537374
],
[
0.89310773,
10.37119861,
6.41025587
],
[
1.94951122,
5.70776512,
4.09918502
],
[
2.32671752,
6.94601663,
1.12291691
],
[
10.95217312,
5.22970734,
10.23004294
],
[
9.0586062,
8.63603955,
4.80921502
],
[
7.56249116,
0.31168842,
7.89204322
],
[
5.79273415,
2.76603798,
6.24418832
],
[
9.70842666,
2.42655421,
0.20897029
],
[
9.76096519,
0.91613629,
5.46734479
],
[
1.43307323,
9.98745833,
9.74254764
],
[
5.9539642,
6.51703326,
4.67722439
],
[
4.41032101,
10.62400655,
6.06611304
],
[
6.33754734,
2.52041161,
9.92360112
],
[
5.23856241,
6.31433807,
9.52283819
],
[
10.87031677,
5.97772861,
7.20063164
],
[
7.17650638,
4.93935236,
1.30294903
],
[
4.05083843,
0.98782878,
2.90734932
],
[
8.44217314,
7.91228392,
8.29413386
],
[
10.09172294,
5.98890567,
2.17906866
],
[
2.52699045,
2.18460722,
5.8297879
],
[
4.08200251,
9.35298273,
0.18964252
],
[
0.73589774,
2.83532532,
3.25660358
],
[
9.35303847,
10.44636633,
10.96867926
],
[
2.80991223,
7.61329944,
6.84341588
],
[
2.98423097,
1.13907342,
11.01489544
],
[
2.95395637,
4.23121009,
8.587361
],
[
3.67813324,
4.18750578,
0.6325975
],
[
7.11937621,
8.11794359,
0.37676343
],
[
7.44209497,
10.84432826,
2.18181007
],
[
3.48427816,
8.62724623,
3.79137176
],
[
8.57444021,
3.83593655,
4.86363538
],
[
0.98122014,
5.41751618,
8.64062473
],
[
7.63205823,
7.28022888,
5.37960286
],
[
5.84081767,
0.51142296,
6.79152959
],
[
10.42842995,
10.29162777,
5.44203378
],
[
3.73095886,
8.2235537,
1.83594267
],
[
0.25301165,
4.88557687,
3.12146197
],
[
10.400984,
2.52779734,
4.34413841
],
[
3.7727325,
6.2482801,
8.09418847
],
[
9.976002,
7.75030872,
6.84557098
],
[
8.01921709,
9.71550117,
7.49947235
],
[
1.31368219,
6.25138384,
6.10072063
],
[
8.35232176,
8.7420241,
10.16095114
],
[
9.34405005,
1.20080372,
7.45277873
],
[
1.69460946,
8.90614523,
8.03021106
],
[
3.48849536,
6.02918086,
11.00881793
],
[
2.74959302,
0.11092186,
6.63078909
],
[
9.79542719,
4.69339573,
0.50374946
],
[
1.98562326,
3.78704184,
4.79448773
],
[
2.58400631,
3.45066044,
10.37833724
],
[
4.59298747,
1.76198415,
10.15918622
],
[
8.85694212,
0.60372278,
1.12412237
],
[
5.48349518,
3.78316792,
1.00875865
],
[
8.51379879,
9.38793552,
1.27850835
],
[
11.05037121,
9.62885197,
10.83778975
],
[
2.90120292,
5.18525234,
2.22608233
],
[
2.22600269,
8.56201815,
11.0904214
],
[
6.62583559,
4.38492525,
5.36003808
],
[
9.9156727,
7.53215515,
3.4895046
],
[
8.21247363,
10.38254731,
4.06669209
],
[
1.27218182,
0.74712249,
10.01482554
],
[
3.38795024,
10.69440544,
10.01673003
],
[
9.71353028,
6.22886907,
9.00293596
],
[
9.57088251,
4.997066,
6.06896152
],
[
8.34421399,
6.70435697,
1.32551228
],
[
6.03676396,
9.65757238,
1.13378591
],
[
6.21514683,
5.75323321,
2.91743862
],
[
5.48501334,
8.33902392,
4.02359165
],
[
2.04956906,
8.98424538,
5.37242593
],
[
9.83859097,
0.91274308,
10.08832124
],
[
6.45904193,
6.1762714,
11.20475028
],
[
4.43625208,
8.82423348,
6.81860201
],
[
0.11967382,
10.8727055,
8.36056514
],
[
5.04237888,
4.26014135,
9.35659436
],
[
1.97439465,
1.34525335,
3.90799012
],
[
1.50777032,
2.74262603,
7.6853129
],
[
0.34860361,
6.43165943,
0.5242896
],
[
3.43518597,
11.10571086,
1.20963001
],
[
5.92212929,
0.76788696,
2.35575097
],
[
4.41241278,
1.88926418,
4.80312731
],
[
6.87621912,
6.70180838,
8.37533117
],
[
7.14799149,
0.63845748,
9.72015592
],
[
3.68971431,
6.6743494,
4.92998248
],
[
0.30714447,
1.10290666,
6.14479032
],
[
1.75228923,
7.456204,
3.10180679
],
[
8.71179188,
4.49222448,
2.9369327
],
[
10.80033595,
3.28374862,
9.75166907
],
[
3.15553922,
2.32789727,
1.56558898
],
[
7.77741286,
3.28286163,
11.28040483
],
[
11.23181148,
2.33057116,
1.51671273
],
[
3.98563165,
10.61206758,
4.08906841
],
[
7.83819001,
2.01771172,
5.37042796
],
[
5.25153372,
8.20077825,
10.3591596
],
[
6.81172157,
2.51219621,
7.9648187
],
[
3.96176561,
3.33735881,
6.99243437
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3914"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3784830401198070072782203
|
3784830401198070072782203258190685730114326265873473960086274090297109436119579213213222057644649187974534118645029569196381311420023668854826900068710484
| 2025-04-16T15:42:34
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.443071
|
[
[
0.40052189,
-1.14260417,
-0.01160751
],
[
0.35005816,
-0.04283447,
0.36745862
],
[
0.42929777,
-1.12430916,
-0.18832332
],
[
-0.30149159,
-0.30083554,
0.86720593
],
[
-1.00707986,
-1.16102453,
0.12096243
],
[
0.23167132,
1.50750666,
-0.19841597
],
[
0.05456694,
-1.21499645,
0.67185106
],
[
-0.84549995,
0.66686431,
-0.68216659
],
[
0.86078333,
-0.38755132,
-0.01356057
],
[
-0.08275318,
0.36039154,
-0.47031514
],
[
-0.38530062,
0.36096368,
0.01758351
],
[
-0.481408,
-1.64660023,
-0.79177106
],
[
-0.63642529,
0.62522203,
-0.60049507
],
[
-0.46469814,
-0.65964737,
0.01894052
],
[
-0.93289444,
-0.08954883,
0.06211472
],
[
0.86128439,
-0.32347886,
-0.81448699
],
[
-0.46488531,
-0.59485767,
1.1940047
],
[
0.44272846,
1.42091266,
1.15936374
],
[
0.28276463,
1.3549662,
0.23209987
],
[
-0.27505369,
-0.45045773,
0.81708445
],
[
0.54663636,
-0.5035253,
-0.06131199
],
[
0.30865267,
0.50738074,
-0.16309019
],
[
0.23720578,
0.19378509,
-0.4968875
],
[
0.04299453,
-0.35504649,
-0.09247398
],
[
-0.94587478,
-1.55591372,
0.03039873
],
[
-0.77853367,
0.06470949,
-0.18298053
],
[
0.65520611,
0.52270814,
-0.33608289
],
[
-0.15692674,
-0.06879163,
0.61296703
],
[
0.09745353,
0.59900029,
-0.24211324
],
[
-0.10233472,
-0.65290641,
-1.50289676
],
[
-0.46057455,
-0.98144768,
0.85647656
],
[
-0.0741986,
0.13968948,
0.6080665
],
[
-0.83911955,
0.55303914,
0.01808743
],
[
-0.13054996,
0.11631813,
-0.3257333
],
[
0.85422512,
-0.09385185,
0.70296416
],
[
0.12465407,
0.86945892,
-0.00474721
],
[
-0.36384984,
0.02699823,
0.16721017
],
[
0.08682859,
0.8251289,
0.06920848
],
[
-0.08707002,
0.34351657,
-0.4448536
],
[
-0.22225577,
0.13149387,
0.28350516
],
[
0.85146543,
-0.94994631,
1.72602378
],
[
0.20441362,
0.61746479,
-0.26237712
],
[
-0.48014107,
0.13959197,
0.18742571
],
[
-0.36723239,
-0.21303997,
-0.93357827
],
[
-1.21180272,
0.26275912,
0.9520038
],
[
0.00507989,
0.21523209,
-0.13050377
],
[
-0.35980197,
0.54852083,
-0.18104954
],
[
0.32102837,
0.438048,
-0.11252475
],
[
-0.18011917,
-0.99580162,
-0.65722365
],
[
-0.55158276,
-0.05547132,
-0.80217057
],
[
-1.16991241,
0.3515495,
-0.68684215
],
[
0.06642343,
0.57651766,
0.18387073
],
[
-0.29638341,
0.82012795,
-0.55974527
],
[
-0.90340751,
0.39172266,
-0.21650456
],
[
-0.38333336,
-0.25423291,
1.40933154
],
[
0.11574663,
0.02267846,
-0.34791241
],
[
-0.84456052,
0.27657622,
0.76737308
],
[
0.22953135,
-0.90241874,
0.18614255
],
[
0.30974264,
-0.80026688,
-0.19795486
],
[
0.13947863,
-0.92795969,
-0.99352714
],
[
0.22211753,
-0.12483688,
0.12633081
],
[
0.87309926,
-0.5789723,
0.3235548
],
[
-0.44467105,
-0.71835979,
-0.70370396
],
[
0.16900441,
0.08527652,
-0.77290334
],
[
0.36846456,
0.33852256,
0.31163037
],
[
-0.43626296,
0.32688704,
0.09302791
],
[
-0.01188026,
-0.04607518,
-0.16869228
],
[
0.00793058,
0.81209551,
-0.5843587
],
[
0.2546847,
0.66280439,
0.30802796
],
[
0.1661537,
0.10297706,
-0.23003741
],
[
-0.60808188,
0.43085799,
-0.03812537
],
[
0.29795454,
0.03530109,
0.90832363
],
[
1.43031909,
0.42391739,
0.17627443
],
[
0.03288762,
0.56444228,
0.52723036
],
[
0.54923886,
-0.10060393,
-0.14564825
],
[
0.48229019,
0.72814957,
0.64813614
],
[
0.37901783,
-0.65115523,
-0.26672451
],
[
0.32897668,
0.0159773,
0.43410096
],
[
-0.0204626,
-0.29544589,
-0.25809204
],
[
-0.25165727,
-0.01648315,
-0.17294433
],
[
-0.36291366,
0.89490974,
0.63903127
],
[
0.25898582,
0.05183665,
-0.59637613
],
[
0.47082416,
0.64985946,
-0.0670717
],
[
0.00876595,
-0.00405958,
0.18676805
],
[
0.22081001,
0.47869801,
-0.46416364
],
[
0.84725799,
-0.1274763,
-0.42834274
],
[
0.62084191,
0.22281915,
-0.77569258
],
[
0.15920742,
0.83316802,
-0.18060618
],
[
0.45451334,
0.15329862,
0.07459093
],
[
1.30268635,
-0.10050283,
-0.53346792
],
[
-0.14586677,
0.23788441,
0.01544277
],
[
0.01176141,
-1.10957277,
0.16299266
],
[
-0.32277579,
-0.33428941,
0.27505044
],
[
0.57426744,
-0.50459609,
0.19347901
],
[
0.49725556,
-0.61080977,
-0.51583433
],
[
-0.80155477,
-0.18663895,
0.9128295
]
] |
[
[
0.045572790753582317,
0.0009404508032626512,
0.0007445712879047898
],
[
0.0009404508032626512,
0.04606827553952534,
0.00652198335335989
],
[
0.0007445712879047898,
0.00652198335335989,
0.03776232509234228
]
] | true
| null | null | null | null | null | 2.146287
| 0.907108
| null |
CO_9659663190547177633729061
|
9659663190547177633729061506987476953666098335559164488892135736578858610447220256589580992275767010551656809877268478102156944973536167634907112362240942
|
3907230610876241986659472191145287764045796300145261534757503542943212837226541760918036527483857984053547875604650336604275260983955561357277901880652784
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27937452,
1.61395948,
8.29859465
],
[
1.0232274,
10.27381488,
6.32567589
],
[
1.9269525,
5.7361623,
3.96191232
],
[
2.28709038,
7.31143227,
0.70828117
],
[
0.03979063,
5.13226844,
10.19136679
],
[
9.11681846,
8.38803001,
4.82045676
],
[
7.85773043,
0.49893791,
8.26501442
],
[
5.90760651,
2.56953994,
6.56836621
],
[
9.62216142,
2.40542539,
0.06572737
],
[
9.74260916,
0.54200006,
5.21385435
],
[
1.31332373,
10.03550208,
9.63193973
],
[
5.82285625,
6.45629078,
4.53817794
],
[
4.62315263,
10.73378424,
6.07492528
],
[
5.8623062,
2.45059234,
10.50361931
],
[
5.20233379,
6.46561353,
9.70727615
],
[
10.74724477,
6.01308893,
6.98167039
],
[
7.31613166,
4.73880287,
1.30283381
],
[
4.10835346,
0.85602463,
3.0927632
],
[
8.448522,
7.718224,
8.60838604
],
[
10.28103611,
5.84081472,
2.02420763
],
[
2.45762992,
2.13857537,
5.89150279
],
[
4.68713015,
10.14679747,
0.09492113
],
[
0.80259549,
2.53188459,
2.93189604
],
[
9.27354637,
10.35151816,
11.0774562
],
[
2.90221873,
7.71453419,
6.66084673
],
[
2.34598784,
1.28347489,
0.06573802
],
[
2.83614513,
4.29091241,
8.54869879
],
[
3.59943047,
4.25226527,
0.54687562
],
[
7.18516204,
8.00588119,
0.72891976
],
[
7.56832191,
11.07402664,
2.47344314
],
[
3.55585362,
8.56439736,
3.3474736
],
[
8.1649226,
4.07168061,
4.67702351
],
[
0.96904993,
5.26776931,
8.3415469
],
[
7.298037,
7.59680814,
5.04595279
],
[
6.19276882,
0.40265905,
6.87966421
],
[
10.55746255,
9.88828147,
5.38672541
],
[
3.48962106,
8.84569935,
1.37529716
],
[
0.35908151,
4.58386095,
3.00505979
],
[
10.64515429,
1.59541131,
3.89410179
],
[
3.66135531,
6.19283011,
8.02476914
],
[
9.4447897,
7.66350906,
6.65044677
],
[
8.08304858,
9.84922692,
8.48695637
],
[
1.10496127,
6.40633018,
5.82061153
],
[
8.50538762,
8.36995722,
10.57037959
],
[
9.45348083,
1.02497011,
7.16907827
],
[
1.70374629,
8.85159876,
7.79141517
],
[
3.73834946,
6.24694299,
11.20249967
],
[
2.8667612,
0.01683719,
6.71466572
],
[
9.91780628,
4.56907566,
0.40905673
],
[
2.23240184,
3.82525052,
4.900809
],
[
2.00223567,
4.21924597,
10.49607496
],
[
3.81602271,
2.21766549,
10.58438122
],
[
8.93441132,
0.55682218,
1.20415092
],
[
5.51703858,
3.67601291,
0.95763281
],
[
8.58332134,
9.42309395,
1.38591363
],
[
11.13914516,
10.06091438,
11.01710221
],
[
3.04313886,
5.31529564,
2.13605908
],
[
1.8246096,
8.35945824,
10.48309141
],
[
6.45953964,
4.4504965,
5.8928245
],
[
10.08723802,
7.22235832,
3.68915735
],
[
8.35522462,
10.52814835,
4.24269916
],
[
0.92360722,
1.04075262,
9.90695212
],
[
3.02119239,
10.88476104,
10.40260832
],
[
9.96538371,
6.29583068,
9.00744433
],
[
9.61951042,
4.77965905,
5.94186288
],
[
8.38270954,
6.5600544,
1.55584138
],
[
6.17405104,
9.78416698,
1.5185181
],
[
6.57405478,
4.95315832,
3.39798743
],
[
5.24958889,
7.48181886,
2.96333792
],
[
2.22412832,
9.03070854,
5.15741404
],
[
9.14606037,
0.79930641,
9.91030714
],
[
6.56586193,
6.07300764,
11.18798255
],
[
4.47250336,
8.84238818,
6.62465833
],
[
0.09389649,
10.71778669,
8.10451943
],
[
4.63927673,
4.39845251,
9.7452826
],
[
2.12526179,
1.20159147,
3.86407599
],
[
1.52266007,
2.83267047,
7.70653541
],
[
0.32938767,
6.38382889,
0.47341289
],
[
3.53407041,
0.1637809,
1.37597705
],
[
6.09558597,
1.01149655,
2.757683
],
[
4.57718921,
1.45131857,
5.13574718
],
[
6.78872439,
6.81496839,
8.54700978
],
[
5.83872204,
0.40081426,
10.65981451
],
[
3.68787926,
6.71619657,
4.8277505
],
[
0.47988761,
0.97671256,
6.20147796
],
[
1.75304366,
7.5122199,
2.87689061
],
[
8.87769956,
4.27877381,
2.79141799
],
[
10.52905075,
3.07660126,
9.65398375
],
[
2.56147738,
2.64009574,
1.63224878
],
[
7.63924819,
3.00996355,
0.16396444
],
[
0.04745496,
2.02104374,
1.12611343
],
[
4.31980469,
10.42176647,
4.01139459
],
[
8.06505396,
2.1876244,
5.13227807
],
[
5.35438792,
8.46217501,
10.54410931
],
[
6.60739515,
2.39554953,
8.56636304
],
[
4.0758713,
3.18373904,
7.02334252
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_85"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3804251314451711673657995
|
3804251314451711673657995443210617076452235642127603787473944333158305501377675972429836660193751178060786203152988449094456195321076392067725065113375827
| 2025-04-16T16:06:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.80578
|
[
[
0.72807706,
-0.08757764,
-0.29149813
],
[
-0.8348145,
-0.93108774,
1.06262441
],
[
-0.20870198,
-0.77850815,
-0.31620803
],
[
-0.0932803,
0.8012961,
-0.67897352
],
[
-0.74013466,
0.85939091,
0.13092703
],
[
-0.09739854,
-0.81830976,
-0.46931436
],
[
-0.85648103,
0.07299718,
0.13174843
],
[
0.75228742,
0.07048923,
-0.20973224
],
[
-0.26995962,
0.3003729,
1.15056424
],
[
-1.03585623,
-0.62398051,
0.33450658
],
[
-0.02696605,
-0.01527765,
-0.60404119
],
[
-0.20451261,
0.38138064,
0.86414004
],
[
0.34743518,
-0.31749862,
0.46883468
],
[
1.10123475,
-0.53777846,
0.33145667
],
[
0.71353728,
0.56345992,
0.48004812
],
[
-0.84669317,
0.62453927,
-0.52690861
],
[
0.2791726,
-0.30720908,
-0.10634609
],
[
-0.04864369,
0.70977916,
-0.47224499
],
[
0.53561988,
0.1456563,
-0.8355032
],
[
-0.97784292,
-0.6668139,
0.23056897
],
[
0.0686972,
-0.2545716,
-2.23603752
],
[
-0.00365346,
0.2237583,
0.50386307
],
[
-0.39435923,
-0.49419811,
-0.72073779
],
[
-0.79043891,
-0.84190959,
0.40700356
],
[
-0.83266736,
1.09986508,
0.70457694
],
[
0.53722791,
-0.36233618,
0.53922779
],
[
0.56055534,
1.49168416,
-0.83496939
],
[
0.86832486,
-1.14062129,
1.11602969
],
[
0.02979818,
-1.6826378,
0.93209901
],
[
-0.16818622,
-1.34536502,
0.61408978
],
[
0.86781815,
1.31479747,
0.20401987
],
[
1.45631061,
0.93251259,
0.19672401
],
[
-0.31615295,
-0.49403653,
1.42464704
],
[
0.98868894,
0.287814,
0.50675892
],
[
0.24660056,
0.30456212,
0.01277282
],
[
0.02901252,
-0.11880086,
0.3287391
],
[
-0.03629289,
0.16793574,
-1.34295717
],
[
0.36362999,
0.40983449,
-0.49560804
],
[
0.24355915,
0.13314728,
-0.13410844
],
[
0.17098027,
-0.18473782,
-0.07553715
],
[
-0.312862,
0.74517358,
-0.04856085
],
[
0.33711313,
0.94299908,
-0.23524773
],
[
1.02354362,
-0.12690106,
-0.84624446
],
[
0.62973768,
0.57874439,
0.24920581
],
[
-0.20840939,
-0.25824667,
-0.20293065
],
[
0.10165992,
-0.63729073,
-0.71661423
],
[
-0.33534816,
-0.14437724,
0.79215659
],
[
-0.03498632,
-0.05073261,
0.46364852
],
[
-0.0958047,
-0.46209805,
0.34622798
],
[
0.54371175,
1.20211639,
0.13931862
],
[
-0.95422316,
0.26800921,
-0.37673558
],
[
-1.41480611,
-0.59024595,
0.05365378
],
[
0.21570457,
1.08503357,
0.28372706
],
[
-0.52376753,
0.36438589,
-0.54458288
],
[
-0.14550955,
-0.11962405,
0.33166164
],
[
0.7974366,
-0.22615696,
-0.36515989
],
[
-0.28745237,
0.23398153,
-0.1755531
],
[
-0.38838199,
0.01149313,
1.09801048
],
[
-1.11609467,
-0.35240175,
0.12645849
],
[
-0.51949456,
1.41892041,
0.94001608
],
[
-0.029224,
0.07226916,
-0.53177845
],
[
0.38116839,
0.97857723,
0.08830653
],
[
-0.17625775,
0.77190945,
0.07797617
],
[
0.75716965,
-0.73907352,
0.43443288
],
[
0.0244388,
-0.61040685,
0.03972151
],
[
0.35876778,
-0.02279927,
0.27760191
],
[
-0.14319218,
-0.03840713,
0.0292578
],
[
0.2911857,
0.05126751,
-0.19303222
],
[
-0.25093381,
-0.38237672,
0.39950076
],
[
0.10715247,
-0.50507157,
-0.32952504
],
[
-0.74568808,
-0.69051747,
0.14501871
],
[
-0.18784401,
0.42874926,
-0.77125649
],
[
0.12167531,
0.25963296,
0.04678581
],
[
-0.14930368,
-0.62892827,
-0.34653254
],
[
0.05968924,
0.04114201,
0.48277149
],
[
0.83595629,
-0.37613316,
0.45884527
],
[
0.03301371,
-0.3727473,
0.65273762
],
[
1.2898435,
0.64672571,
-0.61587533
],
[
-0.38768711,
0.26468686,
-0.30179391
],
[
-0.07335447,
-0.11070751,
-0.25609427
],
[
0.27157735,
-0.14613468,
0.62353013
],
[
-0.942048,
-0.47996362,
0.29550811
],
[
0.34488403,
0.64044405,
-0.2422725
],
[
-0.28049964,
-0.0051591,
-0.38339493
],
[
-0.38209766,
-0.28782942,
-0.47228986
],
[
-0.97286423,
-0.82300682,
1.0505846
],
[
-0.15545906,
0.32937253,
-0.89324161
],
[
1.20492884,
-0.07235143,
-1.76627289
],
[
0.32043411,
0.40597214,
-0.96540167
],
[
0.62342022,
-0.28740749,
-0.18659091
],
[
-0.32808811,
0.37690061,
-0.20437015
],
[
0.12341079,
0.31247976,
-0.13224408
],
[
-0.44264465,
-1.2446174,
0.49903942
],
[
0.16731894,
-0.73475745,
-0.60171652
],
[
0.0385931,
0.01528657,
-0.57511628
],
[
-1.06301642,
0.16504306,
0.5834446
]
] |
[
[
0.044343859520634445,
-0.007648496714351757,
0.0026464417935912997
],
[
-0.007648496714351757,
0.03580289729315716,
0.004955804632847131
],
[
0.0026464417935912997,
0.004955804632847131,
0.030781787344627817
]
] | true
| null | null | null | null | null | 2.251531
| 0.957963
| null |
CO_7942139966158025515281793
|
79421399661580255152817935328168286090904446177078114313256949771324084173537112052980801143805727464546251173442945999312505661031680164525813460516149
|
6551509138922422008167441856037589641453686865866124831881530127802324754647623863087385793548572266725510998967464357482807110180371298691766661209965381
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12241515,
1.40480611,
8.4508978
],
[
1.14734489,
10.4606163,
6.32515643
],
[
1.82946522,
5.64437809,
4.16947537
],
[
2.30746057,
7.00986409,
0.99442779
],
[
11.31807185,
4.97665989,
10.24454114
],
[
9.33412333,
8.53202102,
4.76204953
],
[
7.63682627,
0.41756556,
8.20057182
],
[
5.87421843,
2.62177382,
6.31792761
],
[
9.71469542,
2.40153845,
0.05426357
],
[
9.77595192,
0.80223226,
5.22146283
],
[
1.38894814,
9.93676663,
9.73775876
],
[
5.95933338,
6.44735879,
4.30905068
],
[
4.59317112,
10.7208545,
5.87582066
],
[
6.01721697,
2.62332619,
10.19255742
],
[
5.17182002,
6.41964648,
9.60173548
],
[
10.9180995,
5.94303413,
7.12564644
],
[
7.2354324,
4.8767729,
1.25567251
],
[
3.8891689,
0.94244067,
3.078847
],
[
8.45920984,
7.84971964,
8.43348666
],
[
10.19776323,
5.93705303,
2.04665986
],
[
2.45109164,
2.15176025,
6.14904411
],
[
4.11745868,
9.67948124,
0.17210404
],
[
0.8662559,
2.65889758,
3.12300676
],
[
9.34063057,
10.44774196,
10.9768644
],
[
2.97869286,
7.58548143,
6.76270325
],
[
2.40818277,
1.33817238,
0.02485386
],
[
2.88585081,
4.06751394,
8.73567785
],
[
3.66337593,
4.21279425,
0.62014462
],
[
7.09475619,
8.29637122,
0.45847261
],
[
7.4596006,
11.20819356,
2.24211795
],
[
3.44392026,
8.39085277,
3.7169408
],
[
8.43492472,
4.00408839,
4.7868489
],
[
1.1073313,
5.21430629,
8.36772745
],
[
7.5941491,
7.51732987,
4.63550331
],
[
6.12156191,
0.4149549,
6.72195346
],
[
10.69791171,
10.22398899,
5.27161524
],
[
3.41872764,
8.59628484,
1.73514116
],
[
0.27324566,
4.74671985,
3.19429807
],
[
10.43985546,
2.14349851,
4.00703204
],
[
3.63192295,
6.30050446,
8.16855066
],
[
9.74578608,
7.60231816,
6.6009935
],
[
7.98966407,
9.75797317,
7.97114807
],
[
1.16468726,
6.49135075,
5.983333
],
[
8.30381859,
8.66262955,
10.26664758
],
[
9.37442741,
1.16809485,
7.26161306
],
[
1.91792194,
9.01431117,
7.90399023
],
[
3.56001496,
6.03579449,
10.99485879
],
[
2.93240972,
0.16366318,
6.59086534
],
[
9.95829685,
4.52123742,
0.37730827
],
[
1.88937272,
3.60481235,
4.82267679
],
[
2.07951952,
3.75882468,
10.62109916
],
[
4.10455681,
2.21035623,
10.6487691
],
[
8.79247584,
0.6792399,
0.95714201
],
[
5.55590529,
3.65881477,
0.83789089
],
[
8.51556733,
9.56873941,
1.29384166
],
[
11.06870594,
9.71246655,
10.95822355
],
[
2.970338,
5.28030897,
2.16876761
],
[
2.43307686,
8.43954661,
10.70329053
],
[
6.69483856,
4.52557857,
5.56958708
],
[
10.26292843,
7.27980368,
3.5135936
],
[
8.46113609,
10.72773732,
4.08889008
],
[
0.92975656,
0.69897915,
10.13500941
],
[
3.14915457,
10.85855409,
10.18464576
],
[
10.01771502,
6.37057819,
8.9644139
],
[
9.80807947,
4.76460242,
6.05795384
],
[
8.37351855,
6.70212946,
1.32086467
],
[
6.05698007,
9.98171322,
1.1586851
],
[
6.14230292,
5.2011034,
2.89033437
],
[
5.33604141,
7.94487314,
3.26272992
],
[
2.17378716,
9.06819667,
5.28685926
],
[
9.57523872,
0.87732895,
9.82406841
],
[
6.36294751,
6.17984406,
11.32817781
],
[
4.56262303,
8.79757459,
6.38546035
],
[
0.20693584,
10.77763833,
8.1655319
],
[
4.90235571,
4.35238916,
9.44546993
],
[
1.88548215,
1.16076373,
3.99476213
],
[
1.67098848,
2.66522083,
7.9600135
],
[
0.3752191,
6.24111938,
0.60709898
],
[
3.35517158,
0.0053565,
1.33362152
],
[
5.91023598,
0.99927956,
2.74036544
],
[
4.40922102,
1.70731023,
5.00218956
],
[
6.82708614,
6.89706527,
8.42982574
],
[
6.66472166,
0.60158625,
9.93996145
],
[
3.72561867,
6.56385977,
4.96401249
],
[
0.48599945,
1.1997844,
6.35280473
],
[
1.83847641,
7.35141516,
2.9923597
],
[
8.80339368,
4.50834983,
2.88930837
],
[
10.59351748,
3.16373536,
9.7607258
],
[
2.8081983,
2.4932319,
1.9207797
],
[
7.74426497,
3.19760403,
11.23776947
],
[
0.17905936,
2.08492768,
1.21903591
],
[
4.09852802,
10.40880399,
3.97149033
],
[
7.96695999,
2.19739863,
5.17966675
],
[
5.34924532,
8.40365573,
10.55778578
],
[
6.66279587,
2.52553053,
8.18569646
],
[
4.08451722,
3.23047072,
7.05489962
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2751"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3779082398895328931625964
|
3779082398895328931625964272562712798285086927373352801067028268459851366785264630117668243502833454893363337749793674539970820497042878573713985879939540
| 2025-04-16T21:44:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.593087
|
[
[
-0.52777311,
-0.03272533,
-0.67304914
],
[
-1.21941958,
-1.24755504,
-1.01199077
],
[
0.18182099,
0.75583351,
0.12816765
],
[
-0.02265426,
-0.51832648,
-0.03945989
],
[
-0.94922462,
-0.46601421,
0.16713947
],
[
0.364218,
-0.16336794,
0.26867499
],
[
-0.60271921,
1.03657824,
-0.40148249
],
[
-0.38207854,
0.50414202,
0.37994819
],
[
0.27817191,
-0.67954917,
1.06036653
],
[
0.20135531,
-0.94844463,
-0.00460859
],
[
-1.30515244,
-0.46638797,
0.53245504
],
[
0.47998901,
-0.66807214,
0.74382377
],
[
2.41265678,
0.17308868,
-0.30591334
],
[
-0.05873645,
-0.12394987,
-0.07591354
],
[
-0.17443669,
0.15504976,
0.30282484
],
[
-0.52911086,
0.94101396,
-0.31607161
],
[
-0.24275671,
-0.86706548,
-1.03294526
],
[
-0.02367392,
0.61936664,
-0.00882787
],
[
0.2907417,
-0.2030994,
0.00130555
],
[
-0.30921617,
-0.51274622,
-0.81330388
],
[
-0.06435089,
1.05908762,
-0.31436142
],
[
-0.09134232,
0.29959805,
-0.50369094
],
[
-0.64676116,
-1.13353253,
-0.22300885
],
[
1.73403556,
0.06073388,
-1.70309036
],
[
-1.27966838,
0.27109946,
-0.50496661
],
[
-0.46296111,
0.32166958,
-0.56645063
],
[
-0.30973489,
0.10841569,
-0.26646211
],
[
0.53929706,
1.13747786,
-0.2000994
],
[
-0.18756787,
-0.90039444,
-1.7620263
],
[
-0.29916774,
0.79895255,
0.80720126
],
[
-1.11256049,
0.30560853,
0.07435532
],
[
-1.04658241,
0.46447833,
1.2531891
],
[
0.14463202,
0.39018453,
0.21438362
],
[
-0.65285355,
0.16876253,
-0.00776086
],
[
-0.75416908,
-0.18669942,
-0.56957863
],
[
1.02324647,
0.84095356,
0.41153145
],
[
-0.28634654,
0.80758339,
-0.06423238
],
[
0.14173885,
1.07387151,
0.19744745
],
[
0.20128366,
0.40627471,
-0.02322645
],
[
0.05825214,
-0.29188844,
0.04681052
],
[
-0.20864009,
0.51162733,
-0.6608295
],
[
-0.54961207,
-1.70465377,
0.28615491
],
[
0.10867263,
-0.8298091,
0.45555282
],
[
-0.2463068,
0.61675005,
0.68975555
],
[
0.61919055,
0.49905197,
-0.27261069
],
[
0.02305967,
0.15789605,
-0.19526787
],
[
-0.27298292,
0.16296245,
0.68161585
],
[
-0.2830754,
0.03336435,
0.7306582
],
[
0.19179609,
-0.47547778,
-0.10399508
],
[
0.14788914,
-0.13078984,
0.11267269
],
[
0.29304387,
-0.20243812,
-0.09743346
],
[
-0.44564381,
-0.01116867,
0.59758466
],
[
-0.16718464,
-0.14608489,
-0.12335767
],
[
-0.6846049,
-0.31883911,
-0.5274703
],
[
-0.23685661,
-0.30672367,
0.90053685
],
[
0.45972425,
-0.30052417,
-0.6354449
],
[
0.08242948,
-0.28458244,
-0.0626566
],
[
0.46678565,
0.28637081,
0.22305322
],
[
0.47738939,
-0.71625176,
0.38230269
],
[
-0.14808492,
-0.1123299,
-0.24424582
],
[
-0.43674157,
0.29801021,
-0.21628542
],
[
0.84502309,
-0.16906351,
0.71926488
],
[
0.01763098,
-0.06501936,
0.56216249
],
[
0.69820931,
-0.26320569,
0.02914227
],
[
0.01072082,
-0.25053651,
-0.35799654
],
[
0.04629082,
-0.59135309,
1.01573054
],
[
-0.10510669,
1.14781988,
0.86467919
],
[
-0.07833852,
0.15111822,
-0.37805884
],
[
0.17858484,
-0.17261758,
0.1842886
],
[
-0.02108585,
0.26432606,
0.70319918
],
[
-0.25950731,
0.42921485,
0.21660749
],
[
-0.1536305,
0.03344383,
-0.10587923
],
[
0.72836481,
-1.40190734,
0.4382712
],
[
0.1944025,
0.06583441,
-0.11272573
],
[
0.45380991,
-1.48352857,
0.4493625
],
[
0.47440208,
-0.12507507,
0.31396086
],
[
0.14336542,
-0.4458106,
0.42707486
],
[
-0.0696196,
0.45384929,
0.24724827
],
[
-0.19339746,
0.26611491,
0.09163437
],
[
-0.12349324,
-0.13801291,
0.06916075
],
[
0.24343952,
-0.3944611,
0.16170946
],
[
1.07510421,
0.34289758,
-1.19101312
],
[
0.06573179,
-0.3498354,
0.34324505
],
[
0.26326151,
0.91033186,
0.00031549
],
[
-0.22523626,
-0.82983184,
0.3099269
],
[
0.6424537,
0.03008635,
-1.00763795
],
[
0.54398097,
0.84489069,
-0.50613376
],
[
0.7155778,
0.67391534,
-0.58229427
],
[
0.72802526,
-0.28472101,
-0.62447867
],
[
-0.82741387,
0.23166737,
0.62190815
],
[
0.37210507,
0.23643358,
0.49629451
],
[
0.08419128,
-0.6318125,
-0.18974758
],
[
0.71597609,
-0.0526123,
-0.21117267
],
[
-0.37163811,
0.00398429,
-0.29803012
],
[
-0.09546851,
1.00961651,
0.46431577
],
[
-0.44101086,
0.20501513,
-0.2226828
]
] |
[
[
0.049630630685582905,
0.0034168199865920804,
-0.00016778022879011668
],
[
0.0034168199865920804,
0.03571127090309868,
0.008292329870202536
],
[
-0.00016778022879011668,
0.008292329870202536,
0.03453091095061372
]
] | true
| null | null | null | null | null | 2.438125
| 0.875992
| null |
CO_1275478592173752214596702
|
12754785921737522145967023632600260759314826130953211801018203197598889310896278763945560859380517916015022871488135235316139001560050775216341428238293523
|
3995268732955682969793572264656298251098463701780418432911086110554465148866365676442823046298292519151371734979255636796964143466274243851244266061166975
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00586791,
1.5866198,
8.31079148
],
[
1.12736818,
10.38236003,
6.38152696
],
[
1.92061747,
5.59042371,
3.96612295
],
[
2.17155094,
7.32553416,
0.84391561
],
[
11.27498829,
5.09658614,
10.19122155
],
[
9.2688999,
8.42520623,
4.86160513
],
[
7.80786126,
0.37316619,
8.31001631
],
[
5.91553436,
2.56295634,
6.39777716
],
[
9.61353487,
2.42437995,
11.24260016
],
[
9.75936704,
0.61058973,
5.20998157
],
[
1.31935592,
9.98408903,
9.64070166
],
[
5.90012311,
6.40665737,
4.48421438
],
[
4.45889192,
10.78194741,
6.03267988
],
[
5.87501093,
2.5276197,
10.31106781
],
[
5.15657112,
6.55144394,
9.88697744
],
[
10.8480567,
5.89765225,
6.94280697
],
[
7.34331703,
4.74199033,
1.32876047
],
[
4.16394983,
0.92455879,
3.1200749
],
[
8.46444228,
7.74372965,
8.63992672
],
[
10.28678847,
5.82595001,
2.1039321
],
[
2.43245815,
2.15319729,
5.91729169
],
[
4.75279918,
10.23744453,
0.06512351
],
[
0.78186626,
2.5746464,
2.90527386
],
[
9.11095825,
10.34108908,
11.06368593
],
[
2.94598501,
7.61688649,
6.69073261
],
[
2.33518693,
1.2821695,
0.07870617
],
[
2.88482719,
4.33082982,
8.56830832
],
[
3.49583068,
4.21443703,
0.58472607
],
[
7.18644126,
8.03859867,
0.88093922
],
[
7.64785151,
10.99864558,
2.3724462
],
[
3.5644617,
8.49094312,
3.46293147
],
[
8.20492883,
4.04081438,
4.58612007
],
[
0.85868402,
5.19615454,
8.29133444
],
[
7.54386232,
7.42771403,
4.964823
],
[
6.17460517,
0.25588686,
6.86897965
],
[
10.59319244,
9.99452638,
5.42721677
],
[
3.50317665,
8.74270795,
1.46538896
],
[
0.26636228,
4.53434175,
3.0080185
],
[
10.46012992,
1.68450996,
3.76985445
],
[
3.5129596,
6.32586385,
8.12071718
],
[
9.66103945,
7.59393531,
6.78574438
],
[
8.47398969,
9.90562022,
8.54027199
],
[
1.12033468,
6.59234996,
5.80510296
],
[
8.38829376,
8.31108604,
10.55483658
],
[
9.25241121,
1.00957381,
7.15829311
],
[
1.81755798,
8.94593948,
7.79968393
],
[
3.51536203,
6.26276788,
11.14580591
],
[
2.80034159,
0.22580249,
6.65079153
],
[
9.84171317,
4.52762435,
0.32571531
],
[
1.95888314,
3.73812095,
4.75054686
],
[
1.86443864,
4.25977574,
10.45238141
],
[
3.77117525,
2.34773112,
10.55900042
],
[
8.76857774,
0.66449347,
1.07951
],
[
5.48788051,
3.77895492,
0.93821214
],
[
8.67612022,
9.40846784,
1.47070263
],
[
10.98415429,
10.22320181,
10.98624777
],
[
2.90596281,
5.3419057,
2.18313903
],
[
1.47622001,
8.23270742,
10.56534825
],
[
6.32740365,
4.53279243,
5.64176504
],
[
10.16731212,
7.18859343,
3.6498446
],
[
8.51739003,
10.47065065,
4.18034324
],
[
1.03692743,
1.00546923,
9.86050153
],
[
3.05473318,
10.76252255,
10.26588091
],
[
9.87220903,
6.2513435,
8.96959763
],
[
9.64653242,
4.72731346,
5.86943351
],
[
8.45881217,
6.56134257,
1.47470083
],
[
6.26430825,
9.79709354,
1.37602577
],
[
6.69864699,
5.10589812,
3.24638308
],
[
5.38684131,
7.72649208,
3.10921552
],
[
2.31311073,
9.14567584,
5.11609007
],
[
9.08006336,
0.81350517,
9.87742776
],
[
6.41441041,
6.18213207,
0.15625638
],
[
4.4399991,
8.97329265,
6.6182628
],
[
0.15668022,
10.81723318,
8.11567451
],
[
4.67636357,
4.56670144,
9.64088328
],
[
2.12211342,
1.30141739,
3.847278
],
[
1.51739874,
2.83328747,
7.66365159
],
[
0.34380112,
6.20659472,
0.6357035
],
[
3.59770838,
0.17798691,
1.32333202
],
[
6.10904819,
0.94929063,
2.69559004
],
[
4.47103562,
1.72542074,
5.09509641
],
[
6.705154,
6.89841008,
8.72694107
],
[
5.88127572,
0.50264392,
10.49334522
],
[
3.73180642,
6.49390568,
4.90344176
],
[
0.42514028,
1.15519208,
6.09706991
],
[
1.77274326,
7.47633978,
3.05115746
],
[
8.82500049,
3.97564646,
2.69232169
],
[
10.50256895,
3.06526751,
9.56920347
],
[
2.52492281,
2.70426145,
1.65399223
],
[
7.69849461,
3.12209711,
11.07473303
],
[
0.0941267,
2.00626547,
0.99833524
],
[
4.3098868,
10.49088569,
4.01225813
],
[
7.64422424,
2.26297611,
5.23357208
],
[
5.46082101,
8.49164431,
10.70574349
],
[
6.58452702,
2.22599804,
8.37152285
],
[
4.01812729,
3.15915913,
7.19546197
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_10"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3802920079897607389256842
|
3802920079897607389256842278828454143992703765939865465901971514339170750625082624823590857402321120131942621624527460746209726486104934449696465063215099
| 2025-04-16T21:28:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.402302
|
[
[
0.27410318,
-0.04525941,
-0.20438605
],
[
-1.01546135,
0.23417073,
0.59522012
],
[
-0.2450364,
-1.18312773,
0.49347939
],
[
1.49697119,
0.24671518,
0.23493104
],
[
0.6527099,
0.01085655,
-0.02761579
],
[
-0.58320622,
1.40112416,
0.25958654
],
[
0.70651536,
-1.11955333,
-0.78443653
],
[
0.47210888,
-0.22655162,
-0.423853
],
[
-0.07982325,
-0.25795578,
0.06013941
],
[
0.55510198,
0.03054192,
-0.48033868
],
[
-1.10061525,
-1.28559834,
0.33839551
],
[
0.39945622,
0.21390673,
0.86287833
],
[
0.31460302,
-0.08148519,
-0.68839427
],
[
-0.06206082,
0.089238,
0.11385025
],
[
0.00127383,
0.47081309,
1.02689949
],
[
0.01555096,
-1.40613088,
-0.33940422
],
[
0.56222478,
0.7493575,
-0.36600553
],
[
1.0925224,
0.15415871,
0.17687063
],
[
1.27338689,
1.29243872,
-0.34739885
],
[
-1.63174071,
-0.37024796,
-0.4176085
],
[
-0.37145035,
0.42872548,
0.11093877
],
[
0.78002347,
-0.99688909,
-0.58743001
],
[
0.63653436,
0.8311977,
0.75603678
],
[
-0.0997905,
0.14486361,
-0.77354598
],
[
0.51245984,
0.76779774,
0.20627856
],
[
0.8887405,
0.84718049,
0.78428778
],
[
-0.28250988,
0.75316802,
0.2277904
],
[
0.28535867,
-0.46332502,
0.38255175
],
[
-0.7668517,
0.62258821,
0.28896979
],
[
-1.07273522,
0.13887215,
-0.25334297
],
[
-0.2701165,
0.9235345,
-0.20380952
],
[
-0.40562485,
1.08217206,
-0.54414647
],
[
-0.86232191,
0.30365732,
0.53660179
],
[
0.36465442,
-0.02606372,
-0.05870213
],
[
0.75596763,
0.82250808,
0.43282839
],
[
-0.12763938,
0.37484422,
0.40052479
],
[
0.46100236,
0.03985166,
0.39695118
],
[
-0.12358227,
0.00632719,
-0.76002362
],
[
-0.17887751,
-0.33266059,
0.575563
],
[
0.41561542,
-0.00936887,
-0.43610577
],
[
-0.63553262,
-0.57354829,
0.84256622
],
[
-0.00530106,
0.45971867,
-0.41231586
],
[
-0.00411284,
-0.23504642,
-0.34137536
],
[
0.04826971,
-0.74410668,
0.35670558
],
[
-0.41424439,
-0.43756906,
0.17804506
],
[
0.13282108,
-0.58389604,
-0.19212665
],
[
-0.71424657,
0.76567649,
0.35509454
],
[
0.15490221,
0.56504202,
-0.05070738
],
[
0.49314951,
0.99454995,
-1.19533621
],
[
0.00762903,
0.51848655,
0.37888531
],
[
0.0406974,
0.09247164,
0.74118289
],
[
0.1863681,
-0.28402859,
-1.23535805
],
[
-0.03655944,
0.81789393,
-0.18779481
],
[
-0.48370458,
-0.55589106,
0.20269969
],
[
0.64748144,
-0.39691572,
0.22301028
],
[
0.7651673,
-0.54704416,
0.22762401
],
[
-0.44498927,
0.36004775,
1.33423321
],
[
-0.06794935,
-0.04640538,
-0.57653757
],
[
-0.72801302,
0.25413476,
-0.09057997
],
[
0.58878908,
-0.3520014,
-0.50217113
],
[
-0.46080603,
-0.08337627,
0.22343608
],
[
-1.09628362,
0.26370955,
-1.3493622
],
[
0.62912277,
0.75877831,
0.09181942
],
[
0.23833131,
0.01266577,
0.23441749
],
[
0.32628801,
0.19260879,
-0.54377126
],
[
0.09146575,
-0.37485507,
-0.38001746
],
[
-1.01658369,
0.18677068,
-0.02140588
],
[
0.57352204,
-0.19294251,
-0.18055969
],
[
0.08515958,
0.045319,
-0.03636962
],
[
0.62237392,
-0.70890111,
-0.70696439
],
[
-0.10667609,
0.53130098,
-0.79451286
],
[
0.9074784,
0.03369786,
0.76449381
],
[
0.07390344,
-1.21465526,
0.07806153
],
[
0.3269374,
0.7279067,
0.1831289
],
[
-0.34017652,
-1.13181131,
-0.85954068
],
[
0.32960751,
-1.2341597,
-1.1918819
],
[
0.50868803,
-0.67758808,
-0.86317991
],
[
-1.63099428,
-0.40786028,
-0.11736254
],
[
-0.07056606,
0.00298617,
0.42984555
],
[
-0.94518834,
-0.34982206,
-0.12191897
],
[
-0.1712225,
0.06448074,
-0.12486548
],
[
-0.95123619,
-0.46260105,
-0.06221234
],
[
-0.13873872,
-0.22941214,
-0.43669859
],
[
-0.05652497,
0.15032945,
0.45956873
],
[
-0.54158082,
0.11147855,
0.39875501
],
[
-0.01215821,
0.32485633,
-0.38226858
],
[
-0.28015671,
-0.14907889,
0.86372742
],
[
-0.03721872,
-0.11238934,
0.86234096
],
[
-0.25716534,
-0.21679494,
0.94763354
],
[
0.19589156,
0.06336726,
0.21857421
],
[
0.27874433,
-0.48557316,
-0.02708493
],
[
-0.5245406,
-0.77537303,
0.10198631
],
[
0.17330048,
-0.84896514,
0.52712747
],
[
-0.15171117,
0.60271997,
-0.09588794
],
[
-0.11456253,
0.17940484,
-0.20514936
],
[
0.3955426,
0.16329503,
0.50946351
]
] |
[
[
0.04285995018808354,
0.0001472422746265054,
-0.0038055781995842246
],
[
0.0001472422746265054,
0.02433636388385877,
0.005985792518437429
],
[
-0.0038055781995842246,
0.005985792518437429,
0.030820459747654808
]
] | true
| null | null | null | null | null | 1.847322
| 0.910594
| null |
CO_9522625826807021667665691
|
9522625826807021667665691958840202531739992420840650457887309823687662400612530619311308106512755086387780430413719212196840409082471604359490458858699346
|
3303055751921741744753921974442798997064730974838348494192908354294800442167914761092216133177149546776202117659346209924827999344727353027268539384245719
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16067527,
1.41091535,
8.41522773
],
[
1.00910216,
10.33520984,
6.37434379
],
[
2.08659618,
5.61261728,
3.89614961
],
[
2.23418693,
7.10413445,
0.91893842
],
[
11.14309328,
4.98899392,
10.09870942
],
[
9.28089608,
8.45092499,
4.72309128
],
[
7.49537184,
0.59139373,
8.45558563
],
[
5.87638781,
2.68504551,
6.35687952
],
[
9.65788825,
2.33424193,
0.07115377
],
[
9.61359379,
0.68641457,
5.38177994
],
[
1.49775352,
10.08215796,
9.67888792
],
[
5.93941365,
6.50653145,
4.37250421
],
[
4.48538177,
10.84647464,
6.06270931
],
[
6.04233266,
2.76990056,
10.30345933
],
[
5.19544361,
6.46622532,
9.53689035
],
[
10.87050258,
6.15933463,
7.02804836
],
[
7.24474755,
4.84313592,
1.30996451
],
[
3.97796086,
1.03637727,
3.06790356
],
[
8.36514239,
7.99398267,
8.35907802
],
[
10.37642414,
5.85589356,
2.06902813
],
[
2.39231325,
2.13041368,
5.96103248
],
[
4.23897129,
9.65690847,
0.30424535
],
[
0.7069453,
2.60709355,
3.02612142
],
[
9.45448723,
10.32560827,
11.28824704
],
[
2.75001165,
7.58638462,
6.76446409
],
[
2.59629026,
1.17215616,
0.00766025
],
[
2.76934088,
4.24719699,
8.4688548
],
[
3.57866522,
4.24090819,
0.34569531
],
[
7.28887955,
7.99960553,
0.41119722
],
[
7.51688111,
10.93816436,
2.39193314
],
[
3.49389842,
8.53062204,
3.79420324
],
[
8.76489439,
3.72793126,
4.78695086
],
[
0.99530481,
5.33287673,
8.29237914
],
[
7.59704108,
7.44370195,
4.98332121
],
[
5.98519184,
0.43335091,
6.98178629
],
[
10.6283699,
10.13221373,
5.27587254
],
[
3.49741715,
8.56060944,
1.78996667
],
[
0.29078064,
4.68707146,
3.20095656
],
[
10.30385088,
2.24650747,
4.15892971
],
[
3.54048882,
6.29029257,
8.12748319
],
[
9.85723998,
7.89842595,
6.61936992
],
[
7.86336257,
9.91170204,
8.12978592
],
[
1.25064072,
6.4701015,
5.88536807
],
[
8.47034407,
8.74524963,
10.28810167
],
[
9.33341138,
1.18816119,
7.3628213
],
[
1.78222111,
8.91433933,
7.92207695
],
[
3.65787781,
6.17283742,
11.05028148
],
[
2.75538922,
0.12432075,
6.75749109
],
[
10.10191557,
4.33353939,
0.54506153
],
[
2.10446289,
3.69256992,
4.66734479
],
[
1.92921773,
4.01195495,
10.30923978
],
[
4.10753071,
2.2631209,
10.82542886
],
[
8.85784792,
0.54487754,
1.25107283
],
[
5.53878996,
3.9071344,
0.74921597
],
[
8.57683098,
9.32673646,
1.4970725
],
[
11.2599482,
9.90613537,
10.96807313
],
[
2.85080217,
5.24819978,
1.93064559
],
[
2.36445898,
8.6597787,
10.95090761
],
[
6.81005658,
4.28068624,
5.44689608
],
[
10.12581107,
7.22576126,
3.5492852
],
[
8.49217612,
10.56465307,
4.14037043
],
[
1.12800988,
0.82070714,
10.10623235
],
[
3.30991897,
10.82917555,
10.20001532
],
[
9.94610422,
6.31030158,
8.91038928
],
[
9.79246293,
4.71920989,
6.21427151
],
[
8.47152892,
6.60775022,
1.36413529
],
[
6.23672951,
9.72439317,
1.16885121
],
[
6.02269379,
5.6246734,
2.6970537
],
[
5.41961385,
8.2231532,
3.67666912
],
[
2.02833487,
9.05238673,
5.26681015
],
[
9.51802755,
0.68246543,
10.06068699
],
[
6.6248285,
6.05465309,
10.97316417
],
[
4.31364878,
8.96030388,
6.44855315
],
[
0.08485041,
10.67181386,
8.20231873
],
[
4.73364736,
4.45036814,
9.63032595
],
[
1.96294172,
1.35742174,
4.06245382
],
[
1.47077412,
2.73990127,
7.86411259
],
[
0.47438553,
6.32030082,
0.44479467
],
[
3.49341873,
11.2947536,
1.38847434
],
[
6.02096524,
0.95861814,
2.73285723
],
[
4.45562482,
1.64687772,
5.12364915
],
[
6.77134838,
7.01691005,
8.30820392
],
[
6.6385632,
0.85699637,
10.20617372
],
[
3.76186553,
6.56875345,
4.77084976
],
[
0.39319513,
1.0521565,
6.21907535
],
[
1.72759103,
7.34606456,
3.00513297
],
[
8.77119283,
4.45952831,
2.83571132
],
[
10.5144396,
3.12624508,
9.53050614
],
[
2.68312742,
2.50717801,
1.62189572
],
[
7.79365513,
3.17432339,
11.30787004
],
[
11.20924777,
2.07248081,
1.3408866
],
[
4.09931644,
10.60870509,
4.04861206
],
[
7.88599369,
2.00711746,
5.24363465
],
[
5.38157386,
8.22724238,
10.60693507
],
[
6.66216764,
2.61954167,
8.25940913
],
[
3.92558616,
3.29251633,
6.95890456
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3036"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3775341280766141003660785
|
3775341280766141003660785915220642975827822363959391007436823961501466265440002328230168534462999891196681798381364763176409375126098820954276366242434480
| 2025-04-16T18:49:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.812636
|
[
[
0.6464562,
0.03385765,
0.08991792
],
[
-0.86305566,
-0.86827445,
-0.14510311
],
[
0.71263481,
-0.53335707,
-0.37274273
],
[
-0.54528256,
-0.9314872,
-1.19539303
],
[
0.23257591,
0.75450198,
-1.41530818
],
[
-0.16225512,
-0.24375841,
0.23741716
],
[
-0.85358483,
-0.16279659,
1.02912491
],
[
1.34109235,
-0.4488488,
-0.41160275
],
[
0.2558766,
-0.77174737,
0.39442639
],
[
0.4037649,
-0.09011729,
0.05697727
],
[
-1.47495694,
-0.98924894,
0.0247799
],
[
0.01667984,
-0.41636201,
0.37890505
],
[
0.84322416,
-0.94676583,
-1.41280652
],
[
-0.98444767,
-0.76609277,
-0.41227397
],
[
0.85671895,
0.21661985,
0.37137178
],
[
-2.0414658,
-0.36748185,
0.1618779
],
[
0.095409,
1.24713391,
0.24738557
],
[
0.5830251,
-0.12126994,
1.02513957
],
[
0.40039433,
-1.43637173,
0.43689977
],
[
0.51005312,
0.56360266,
0.13789727
],
[
-0.39585573,
0.32192841,
-1.30008635
],
[
-0.79785312,
1.10885215,
0.65068176
],
[
-0.95729648,
0.71109886,
-0.01265937
],
[
-0.04071844,
1.0658321,
-0.013153
],
[
-0.60399399,
-0.72780997,
-0.20190894
],
[
-0.95534516,
-0.44310308,
-0.95439823
],
[
-1.42058224,
-1.01153554,
0.7544961
],
[
-0.54403031,
0.93270813,
0.19964911
],
[
-0.33342689,
0.26760051,
-0.55296641
],
[
-0.75548015,
-0.09635892,
0.49390443
],
[
-0.80221074,
0.55340282,
0.70384187
],
[
0.09981663,
-0.33883719,
1.10610055
],
[
-0.17587126,
0.43318028,
0.4360488
],
[
-0.33042636,
0.14917243,
-0.3996043
],
[
-0.32154287,
0.22805181,
-0.02414051
],
[
-0.33925849,
0.73044693,
-0.26261729
],
[
0.23350424,
0.28065201,
-1.91725154
],
[
0.89095288,
-1.06771458,
0.75412103
],
[
0.55418163,
-0.45255286,
-0.11455487
],
[
0.70180413,
0.36594008,
0.14743098
],
[
-0.0650849,
0.31848097,
0.45558408
],
[
-0.08979149,
0.61517741,
-0.06844503
],
[
0.8106969,
0.49562775,
-0.08408887
],
[
0.14333323,
-0.54841675,
-1.19934869
],
[
-0.52321395,
-0.48112887,
-0.82592716
],
[
-0.7433559,
0.00595143,
-0.52576004
],
[
0.36770677,
0.1099156,
-0.25318494
],
[
0.47507091,
-0.24244412,
0.61372065
],
[
0.57604434,
-0.32136323,
-0.39535249
],
[
0.27140001,
0.43584672,
0.28259376
],
[
0.64612608,
0.46345989,
0.52494766
],
[
0.62560616,
0.6201494,
0.50250041
],
[
0.07658513,
-0.00192484,
0.12601952
],
[
0.38302295,
-0.61396502,
-0.00820419
],
[
0.923945,
1.51797843,
1.03732719
],
[
0.68101163,
0.39327004,
-0.16487878
],
[
-0.39048312,
-0.05883721,
0.24048088
],
[
0.52982717,
0.47849837,
-0.57024575
],
[
-0.41333415,
-0.26627464,
0.48866905
],
[
0.09217266,
0.33875672,
0.58470926
],
[
0.59987974,
0.42080644,
-0.33116386
],
[
0.56577997,
0.1923251,
1.17226026
],
[
0.95271171,
-0.11418876,
0.94006411
],
[
-0.08839427,
-0.39451591,
0.35851162
],
[
-0.28979574,
0.39917456,
-0.27832464
],
[
-1.11773841,
-0.99142031,
-0.08181889
],
[
0.35756287,
0.38299932,
0.51738852
],
[
0.66472125,
-0.45537636,
-0.60072298
],
[
0.60078181,
1.07346885,
-0.36311112
],
[
0.19341352,
-0.13850341,
1.04873215
],
[
0.34664546,
-0.28114453,
-0.86369745
],
[
-0.14946253,
-1.48116072,
-0.3961187
],
[
0.41239875,
0.95253201,
-0.13210428
],
[
0.44053747,
0.21802705,
-0.42436573
],
[
0.28383595,
-0.19521356,
0.01124541
],
[
0.24834287,
0.20020769,
-0.30508003
],
[
0.28318516,
-0.28708593,
0.23036279
],
[
0.17745109,
0.26589663,
-0.37061194
],
[
0.16849692,
-0.63248319,
-0.95625543
],
[
-0.32708864,
-0.04893839,
0.31099078
],
[
0.31055,
0.72287778,
0.2138434
],
[
-0.24260983,
0.30380416,
0.54522167
],
[
0.52459651,
-0.30797387,
-0.36142085
],
[
-0.09335326,
-0.44359145,
0.98798722
],
[
-1.16460499,
0.05576345,
-0.19613244
],
[
-0.16831843,
0.34314682,
-0.15105635
],
[
-0.87532824,
0.19767871,
-0.20856336
],
[
-0.54523448,
-0.78004467,
-0.3264877
],
[
-0.09037693,
-0.15480678,
0.4963395
],
[
-0.88868145,
-0.21279984,
-0.08559277
],
[
0.79848764,
0.39215803,
0.44672821
],
[
0.43993357,
0.12815688,
0.75253921
],
[
-0.31376056,
-0.01523384,
0.24134259
],
[
-0.18047713,
-0.30286431,
-0.65480895
],
[
0.1801507,
1.25934974,
-0.63987494
],
[
-0.09221765,
-0.27164085,
-0.10958192
]
] |
[
[
0.03388589701358349,
-0.0045178189258471045,
-0.00398353530886824
],
[
-0.0045178189258471045,
0.02894143740335373,
0.0029616243105773823
],
[
-0.00398353530886824,
0.0029616243105773823,
0.028714524411814463
]
] | true
| null | null | null | null | null | 2.080584
| 0.971378
| null |
CO_1652150199169019453049404
|
1652150199169019453049404670206449354456540280093478648079110809484671749537262532732791939424754499404545677311981635543666333059166358498448965092609407
|
8390620906128319794355551531036844752038979972451142496324969012823595083177091069475155412775086104144310089210751307449621387160912368662173970016969605
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16366684,
1.46195463,
8.49056324
],
[
1.00899045,
10.39973899,
6.50047931
],
[
1.81026934,
5.6235154,
4.11710044
],
[
2.32807911,
7.06741436,
1.23816076
],
[
11.32474337,
5.04206154,
10.3363957
],
[
9.30477345,
8.50783061,
4.6833505
],
[
7.60531936,
0.55124917,
8.17585777
],
[
5.73959141,
2.70111342,
6.26640387
],
[
9.65244089,
2.42951009,
0.04320966
],
[
9.58494192,
0.71509838,
5.3278975
],
[
1.42963414,
10.00527472,
9.78953209
],
[
6.10541333,
6.36716414,
4.47760472
],
[
4.45289644,
10.8521384,
6.03890411
],
[
6.12354515,
2.73236213,
10.17119997
],
[
5.15689968,
6.51224618,
9.52867551
],
[
10.96623706,
5.98798219,
7.11110224
],
[
7.25948515,
4.88782579,
1.19039107
],
[
3.87252375,
0.93538485,
2.96132296
],
[
8.43428494,
8.0441199,
8.25073568
],
[
10.17129955,
5.90939125,
2.00304482
],
[
2.35335636,
2.14635028,
6.07314949
],
[
4.14421851,
9.48881645,
0.23184816
],
[
0.79457417,
2.56402426,
3.06831663
],
[
9.33833271,
10.29704432,
11.14180477
],
[
2.87909614,
7.75015113,
6.75806346
],
[
2.68565832,
1.22465911,
11.23806358
],
[
2.91070683,
4.38673356,
8.4919016
],
[
3.5833859,
4.21298798,
0.47496866
],
[
7.14406127,
8.08371521,
0.46075257
],
[
7.40307996,
10.91573117,
2.26870954
],
[
3.63254596,
8.43891306,
3.85892365
],
[
8.77240282,
3.77760353,
4.69271154
],
[
1.03221807,
5.30450051,
8.44730203
],
[
7.86131419,
7.14192315,
4.96176334
],
[
6.09098673,
0.41994602,
6.77165189
],
[
10.58815589,
10.11747206,
5.4666478
],
[
3.80589523,
8.32297176,
1.93463835
],
[
0.20175121,
4.82975798,
3.05966267
],
[
10.311723,
2.2652938,
4.2217123
],
[
3.54731329,
6.30612879,
8.07527209
],
[
9.81017895,
7.66887463,
6.58546964
],
[
8.04661353,
9.91732036,
7.8218784
],
[
1.18986821,
6.3648298,
5.92035384
],
[
8.24453513,
8.81914005,
10.2606555
],
[
9.39640029,
1.25386771,
7.39297751
],
[
2.05217735,
8.97858321,
8.0946412
],
[
3.54796349,
6.15800228,
11.12689236
],
[
2.76692553,
0.19896607,
6.73164578
],
[
9.82547656,
4.59350093,
0.3672644
],
[
1.87631484,
3.57012149,
4.65305381
],
[
1.98541072,
3.90731454,
10.40607652
],
[
4.14153862,
2.10773577,
10.40771409
],
[
8.65997742,
0.58762677,
1.12112831
],
[
5.52011376,
3.8834553,
0.68019827
],
[
8.4533204,
9.2927895,
1.37042478
],
[
11.08522216,
9.62807284,
10.95579699
],
[
2.9196199,
5.21112053,
2.12335095
],
[
2.22790333,
8.62661801,
11.23258246
],
[
6.72496009,
4.26195045,
5.27420087
],
[
10.17454728,
7.47338979,
3.30523035
],
[
8.30417354,
10.43456898,
4.13407449
],
[
1.12255368,
0.79880258,
9.93554043
],
[
3.23874719,
10.7900094,
10.15166578
],
[
10.09509654,
6.49067687,
8.94252691
],
[
9.96830515,
4.54195124,
6.12508019
],
[
8.46676745,
6.74576512,
1.29069385
],
[
6.00099214,
9.71575745,
1.14753172
],
[
6.14669289,
5.6560907,
2.70478669
],
[
5.53621555,
8.11053101,
3.9755914
],
[
2.04540613,
9.05235682,
5.29350439
],
[
9.5613547,
0.81426447,
10.04691298
],
[
6.54380748,
6.25230425,
11.09977746
],
[
4.45249197,
8.86139849,
6.47692631
],
[
0.04456717,
10.62976185,
8.28711396
],
[
4.76613247,
4.46163764,
9.50661087
],
[
1.86601639,
1.13018232,
3.92019465
],
[
1.57276127,
2.84180922,
7.78288107
],
[
0.45431659,
6.24056355,
0.64406063
],
[
3.28202007,
11.24319304,
1.38651376
],
[
5.84711769,
0.86619551,
2.51952779
],
[
4.34431572,
1.56111891,
5.09949794
],
[
6.78017308,
6.97157712,
8.26111615
],
[
6.71012779,
0.83092832,
9.9731951
],
[
3.70333685,
6.55391752,
4.82147166
],
[
0.49745748,
1.07185881,
6.36221902
],
[
1.79836356,
7.37633802,
3.16765437
],
[
8.80713379,
4.45136106,
2.81631014
],
[
10.76730306,
3.16139773,
9.76302411
],
[
2.79196554,
2.47638679,
1.60238669
],
[
7.8104112,
3.25538599,
11.20618381
],
[
11.08630345,
2.07490635,
1.38369474
],
[
3.99425298,
10.50287722,
4.02844931
],
[
7.97231739,
1.95415203,
5.20159476
],
[
5.28942325,
8.3382687,
10.45547143
],
[
6.56286265,
2.50337083,
8.12852426
],
[
3.97966958,
3.44455222,
6.92084599
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1512"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3799538650818413161061840
|
3799538650818413161061840292053179333192660237035875726490763529318045792766471162956965764985430482042233102162876170296050382657192040673333160921206679
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.025706
|
[
[
0.1526806,
-0.02414398,
0.66891745
],
[
-0.50199546,
0.55530972,
-0.95948866
],
[
-0.71752821,
0.01482328,
-0.07295634
],
[
-0.62730258,
0.46737227,
0.59259548
],
[
0.40865726,
0.41742825,
-0.15092234
],
[
0.09397644,
-0.27405065,
0.356313
],
[
-0.38581002,
0.8758004,
-0.19913069
],
[
-0.15184582,
-0.7959509,
0.53742888
],
[
0.3947591,
-0.2645562,
-0.10908317
],
[
-0.18311042,
0.11527813,
-0.81708896
],
[
0.27787954,
0.50869656,
0.68309194
],
[
0.1459533,
-0.85986989,
-0.31879771
],
[
0.33479259,
-0.10867378,
-0.57582193
],
[
0.52607566,
-0.4836078,
0.74509485
],
[
0.02565969,
0.01808432,
0.39827481
],
[
-0.0868464,
-0.1989056,
0.28285668
],
[
-0.42485498,
-0.01763628,
-0.8998633
],
[
-0.27490961,
-1.54654985,
0.0280277
],
[
-0.49610792,
0.12077879,
-0.34967065
],
[
2.19830139,
-0.21129792,
0.49445289
],
[
-0.0197836,
-0.05371551,
0.30307002
],
[
-0.51199465,
1.12889323,
0.06680413
],
[
0.63548722,
-0.31502512,
-1.02341224
],
[
-0.52100453,
-0.21627689,
-0.08086928
],
[
-0.04101347,
0.10254801,
-0.94653912
],
[
-0.4507776,
-0.99234427,
0.58152155
],
[
0.00260997,
0.09236239,
-0.32342351
],
[
0.36055613,
-0.0131636,
-0.06499828
],
[
-1.30362379,
1.31598233,
-0.95553492
],
[
-0.34470623,
0.67199011,
-0.49765899
],
[
0.74229169,
-0.02626398,
0.31897149
],
[
-0.80368726,
-1.85578561,
0.12497727
],
[
0.47602676,
0.07934185,
0.66986659
],
[
0.38756645,
0.41587965,
0.00834492
],
[
-0.80685848,
-0.27010572,
-0.6854224
],
[
-0.20094283,
-0.44641169,
0.18788466
],
[
-0.27763053,
-0.1315746,
-1.34418135
],
[
0.47888299,
-0.1591846,
0.31432114
],
[
-0.38716505,
-0.12581319,
0.10938258
],
[
-0.08785919,
0.19072812,
-0.2928178
],
[
0.09058187,
0.55867388,
-0.40853039
],
[
0.48007689,
-0.75528813,
0.06237863
],
[
0.68233452,
0.13314927,
-0.13218532
],
[
-0.07618158,
0.06441189,
0.79238146
],
[
-0.04425947,
-0.0223625,
0.21163508
],
[
0.33854578,
0.4599002,
-0.19034416
],
[
1.0844507,
0.71448207,
-0.50517165
],
[
-0.78611362,
0.09722906,
0.12971212
],
[
-0.12468881,
0.36260209,
0.17012425
],
[
-0.144584,
-0.23551111,
-0.4458164
],
[
-0.39407987,
-0.35031628,
-0.46075635
],
[
0.64638736,
0.37732081,
-0.88651573
],
[
-0.02559234,
-0.17652398,
0.2253286
],
[
0.6774359,
-0.17281248,
-0.40492304
],
[
0.13384032,
-0.61806019,
0.26933422
],
[
0.85374232,
-0.21495743,
-0.25755234
],
[
-0.61711563,
-0.08245566,
0.97946913
],
[
-0.18772777,
0.31042465,
0.52277992
],
[
-0.34094925,
0.10494316,
-0.0961775
],
[
-0.34463609,
-0.14736241,
-0.69132032
],
[
0.04898775,
-0.06350136,
0.29639071
],
[
-0.57669335,
-0.05815251,
-0.01654344
],
[
0.26909604,
-0.82474121,
-0.02710715
],
[
-0.05781124,
-0.1594329,
0.20839064
],
[
0.781166,
0.25526348,
0.45236544
],
[
-0.87423155,
0.25323993,
-0.11427185
],
[
0.21280767,
-0.37003806,
0.56390866
],
[
-0.10258592,
0.55170252,
0.92344762
],
[
0.50961798,
0.74774165,
-0.30806306
],
[
-0.48410724,
0.04445099,
0.56585446
],
[
-0.18099233,
-0.28659506,
-0.28589219
],
[
0.60276968,
-0.14490279,
0.83362904
],
[
-0.1247467,
0.90121704,
0.52233997
],
[
0.34100568,
-0.19089045,
0.76521005
],
[
-0.07925678,
-0.44320196,
-0.20151802
],
[
0.57665278,
-0.17990962,
0.16785397
],
[
0.07743254,
-0.07523277,
-0.32805805
],
[
0.51323285,
0.29661059,
-0.22878054
],
[
-0.38153145,
0.56291738,
-0.15379074
],
[
0.24840818,
-0.22988752,
0.00509228
],
[
0.26068378,
0.0138736,
-0.68764711
],
[
0.31227299,
0.06673791,
0.34673993
],
[
-0.14329108,
0.97181838,
-0.62855807
],
[
-0.79790071,
-0.58125691,
0.07452771
],
[
-0.0828707,
0.47196273,
0.71843462
],
[
-0.46373328,
0.07079367,
1.0752513
],
[
-0.0536511,
0.40480449,
-0.3213463
],
[
0.34285583,
-0.25287059,
-0.65835815
],
[
0.30595374,
-0.12349368,
0.26469935
],
[
-0.69680351,
-0.10272139,
-0.14971476
],
[
-0.23720278,
-0.04312495,
0.71201835
],
[
0.31960433,
0.48991891,
-0.3832783
],
[
0.11574756,
0.53602861,
0.26151978
],
[
-0.51460162,
-0.92569151,
-0.41622903
],
[
0.26300087,
0.03532567,
0.10657632
],
[
-0.1666942,
0.31651282,
0.32299413
]
] |
[
[
0.04929397121683428,
-0.002010307689043518,
0.0018180145323463705
],
[
-0.002010307689043518,
0.03297713518227366,
0.008087115204271491
],
[
0.0018180145323463705,
0.008087115204271491,
0.034014296939864574
]
] | true
| null | null | null | null | null | 2.263108
| 0.789735
| null |
CO_8301192369867033764283055
|
8301192369867033764283055349051560954111019915307031668881461041810621235610167129317650494152099089940231051077891497692741964755740899916796928422665462
|
7288822765856223018388224529182116808054534656250549673901783519914724578344976666020304928169395995325614856437964336814184029788864477646251855050313969
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26315287,
1.43696187,
8.40360576
],
[
1.05266984,
10.22652217,
6.44764384
],
[
2.07286069,
5.63211805,
3.95301319
],
[
2.26104635,
7.0806074,
0.83107084
],
[
11.17318377,
5.02638042,
10.15256376
],
[
9.17731316,
8.57502652,
4.73596278
],
[
7.63277992,
0.37499489,
8.41548684
],
[
5.95476021,
2.67588557,
6.32141995
],
[
9.66111185,
2.41895604,
0.0959664
],
[
9.72862646,
0.73927191,
5.43986746
],
[
1.4090079,
9.89956491,
9.6854492
],
[
5.86834802,
6.50123862,
4.40875152
],
[
4.60327844,
10.70949153,
6.07904947
],
[
5.9703584,
2.64779202,
10.18489139
],
[
5.21089451,
6.46437702,
9.6254854
],
[
10.84665013,
6.05570968,
6.93841688
],
[
7.22305928,
4.78051114,
1.26101168
],
[
4.00973957,
1.22862275,
3.0388777
],
[
8.42983639,
7.85141375,
8.39644379
],
[
10.13192279,
5.90705816,
2.04252457
],
[
2.46759449,
2.11806548,
5.95370781
],
[
4.37581561,
9.6558299,
0.23413775
],
[
0.62137139,
2.76246181,
3.16994633
],
[
9.47945315,
10.43904585,
11.179771
],
[
2.84607514,
7.51067863,
6.76138358
],
[
2.52615297,
1.21082641,
0.07310189
],
[
2.78180803,
4.23576808,
8.55304776
],
[
3.58262705,
4.18104567,
0.50351732
],
[
7.37609229,
8.06753729,
0.48790508
],
[
7.46992204,
11.04905007,
2.34936507
],
[
3.36102964,
8.61006123,
3.66203066
],
[
8.57725708,
3.90719569,
4.7159097
],
[
0.82950057,
5.12776778,
8.2074313
],
[
7.49133252,
7.49716859,
4.84703102
],
[
6.19119673,
0.44799232,
6.95186619
],
[
10.58321031,
10.14832062,
5.40064591
],
[
3.43669541,
8.69902268,
1.65493247
],
[
0.26535837,
4.79795242,
3.07073663
],
[
10.34446132,
2.32121918,
4.25432102
],
[
3.54478839,
6.20416793,
8.17095728
],
[
9.5852409,
7.69231162,
6.66683168
],
[
7.92541079,
9.8311172,
8.04902129
],
[
1.14996531,
6.45312405,
5.82940326
],
[
8.5896285,
8.65516157,
10.29459861
],
[
9.36703046,
1.12362773,
7.35504436
],
[
1.6085784,
8.69733911,
7.8786833
],
[
3.68916913,
6.1340814,
11.19348927
],
[
2.89161155,
0.01708632,
6.74797608
],
[
9.91723867,
4.47441692,
0.39377464
],
[
2.01985346,
3.81273646,
4.88261442
],
[
1.92773537,
4.27242655,
10.46759961
],
[
3.93351616,
2.23517362,
10.65019606
],
[
8.8265574,
0.70524893,
1.16347648
],
[
5.47637229,
3.7286056,
0.84577785
],
[
8.60394101,
9.48388028,
1.41423468
],
[
11.28452211,
9.88345701,
11.0977276
],
[
2.94945673,
5.27309193,
2.06637361
],
[
2.3743703,
8.3349701,
10.54663331
],
[
6.70616788,
4.3830578,
5.43825186
],
[
10.14220934,
7.33700296,
3.61721492
],
[
8.39959624,
10.53530614,
4.079383
],
[
1.14550803,
0.85980791,
9.96775408
],
[
3.15852252,
10.83787608,
10.33793516
],
[
9.98570009,
6.36204998,
8.90161057
],
[
9.70071407,
4.76605452,
6.01056901
],
[
8.42369748,
6.62948393,
1.39765422
],
[
6.18376907,
9.89867645,
1.16864468
],
[
6.18827631,
5.40163328,
2.79075158
],
[
5.1808823,
7.93683698,
3.38025623
],
[
2.09159569,
8.95909139,
5.24360417
],
[
9.52171554,
0.77590918,
9.97044474
],
[
6.63022941,
6.09276513,
11.03585976
],
[
4.47353412,
8.71074253,
6.40260785
],
[
0.10418644,
10.69655125,
8.18199702
],
[
4.73191032,
4.41461774,
9.6373761
],
[
1.96482617,
1.42714357,
3.95786835
],
[
1.5960878,
2.61829372,
7.84672071
],
[
0.27052,
6.34238415,
0.52569197
],
[
3.63263489,
0.02993936,
1.4419045
],
[
5.97313289,
1.04648549,
2.74147494
],
[
4.43554784,
1.63434678,
5.19291009
],
[
6.70143927,
6.93691753,
8.3005422
],
[
6.57832058,
0.63191535,
10.1117409
],
[
3.72879333,
6.59388206,
4.92372891
],
[
0.444368,
0.96306691,
6.15708775
],
[
1.8432832,
7.37462862,
2.85679018
],
[
8.76744784,
4.37858852,
2.77923792
],
[
10.59922758,
3.10819598,
9.70670536
],
[
2.8250561,
2.55215214,
1.72169128
],
[
7.75021446,
3.13944288,
11.22214103
],
[
0.06160851,
2.20163531,
1.2789791
],
[
4.03899463,
10.54775856,
4.14169553
],
[
7.90576342,
2.03944248,
5.2482281
],
[
5.59701366,
8.3872707,
10.58269618
],
[
6.58551824,
2.66747881,
8.242529
],
[
3.99082477,
3.26466569,
7.02734548
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1339"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3779762539079941293949869
|
3779762539079941293949869263833715868524370144218143885282370808632008460047093036652666928012246547882961634523814674788036802624857230147342982225029109
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.450149
|
[
[
1.48974781,
0.16962053,
-0.40009065
],
[
-1.66992652,
0.76002156,
-0.13765413
],
[
-0.7472012,
-0.7961368,
0.33060818
],
[
-0.53501164,
1.69589723,
0.02014499
],
[
-0.44632946,
-0.87675682,
-0.26969667
],
[
0.97611703,
1.14521352,
0.58111529
],
[
-0.2493049,
0.42151674,
1.24858167
],
[
-0.03418719,
-0.75476424,
-0.43012897
],
[
0.0260458,
1.22815368,
0.81568049
],
[
0.27204342,
0.17241869,
-0.15778273
],
[
-1.05091164,
-0.69996441,
-0.43694393
],
[
0.05686842,
-0.6228681,
0.2176913
],
[
-0.53805944,
1.63339494,
0.67078518
],
[
0.42254488,
-2.25823867,
0.02730088
],
[
0.01102242,
-0.68955214,
-0.22758587
],
[
-0.61943023,
1.04221428,
0.60886959
],
[
-0.59901284,
-0.13100493,
0.78869111
],
[
-0.40268565,
1.24208723,
-0.33540008
],
[
-0.30035759,
0.92166993,
-0.50519205
],
[
-1.6694222,
0.75371917,
1.05850163
],
[
0.83309903,
-0.81538331,
-0.06154392
],
[
-1.09519818,
-0.03701761,
-0.85552619
],
[
-0.39171366,
0.91737558,
0.08802389
],
[
-0.17222189,
-0.27967267,
0.31416545
],
[
-0.13365485,
-0.35930121,
0.3778247
],
[
1.45929698,
-0.0978903,
0.5668645
],
[
-0.32527674,
-0.46060194,
-0.49732781
],
[
1.23912002,
-0.33513293,
0.87479434
],
[
1.51659724,
0.58664245,
0.15821944
],
[
0.27672264,
-1.60674846,
-0.56501277
],
[
0.05982916,
0.90210388,
-0.47550251
],
[
-0.97112063,
0.04792186,
-1.36392211
],
[
0.17281941,
0.24192114,
-0.08937625
],
[
-0.92455571,
-0.6499591,
-0.44359374
],
[
-0.06038552,
-0.77979766,
-0.51966007
],
[
-0.04692295,
-0.28596999,
-0.00042505
],
[
-0.09548425,
0.16128955,
-0.48029492
],
[
1.2348935,
-0.11264792,
0.96264859
],
[
0.24584153,
-0.26692985,
0.06288358
],
[
-0.67685909,
1.5635123,
-0.95358574
],
[
1.07969454,
-0.82909895,
-0.29913721
],
[
-0.26752298,
-0.51945238,
0.76433142
],
[
0.32887181,
0.08548642,
-0.52949593
],
[
0.48145329,
0.4457652,
-0.88631032
],
[
-0.13062758,
0.1453083,
-0.16535182
],
[
-0.44068686,
0.47378431,
0.8793331
],
[
-0.1815151,
0.86574032,
-0.87662531
],
[
0.94693064,
-0.15352552,
0.23150079
],
[
0.80893625,
0.36753635,
-0.09534937
],
[
-0.54474542,
2.15527355,
-0.89862798
],
[
-0.56201842,
-0.08686668,
0.9571598
],
[
-0.36820738,
0.03701747,
0.12412957
],
[
0.53976699,
0.13568484,
-0.23957892
],
[
0.92535338,
-0.4740566,
-0.3718103
],
[
-0.62960071,
0.32432424,
0.70597653
],
[
0.04807953,
0.3357387,
-0.8053505
],
[
0.20579524,
-0.47504455,
-0.61354542
],
[
0.29147932,
-0.08281987,
0.41979778
],
[
-0.25560938,
0.31121092,
0.13336364
],
[
-0.44247818,
-0.60232149,
-0.79602018
],
[
0.18328073,
-0.09084028,
-0.2778274
],
[
0.69094696,
-0.65764756,
0.23402768
],
[
0.25038942,
0.19022725,
0.29172632
],
[
0.54433664,
-0.71903951,
0.87419226
],
[
0.77206749,
0.12546531,
-0.07749519
],
[
0.09320028,
-0.3843991,
0.47158405
],
[
0.19776905,
0.32971652,
0.77265413
],
[
0.16628073,
0.48509949,
0.3121472
],
[
0.64312915,
-0.93791729,
0.14495381
],
[
0.75648585,
-1.58399292,
-0.56697422
],
[
-0.35889692,
-0.3447852,
-0.06153764
],
[
-1.02632213,
-0.23795638,
-0.41699501
],
[
-0.01062864,
-0.43564368,
-0.14336996
],
[
0.13429069,
-0.09874181,
1.59600056
],
[
0.08868865,
1.32850306,
-0.03519434
],
[
0.32275256,
-0.85605598,
-0.26126264
],
[
0.17396659,
0.06325682,
-0.50544813
],
[
-0.08197562,
-1.14836156,
-1.15814539
],
[
-0.28890386,
-0.25859938,
-0.42010707
],
[
-0.29996743,
0.50235175,
0.63172446
],
[
0.47183604,
0.38669627,
0.10832899
],
[
0.41112005,
-0.15605299,
0.30735062
],
[
0.73210535,
-0.08915739,
-0.97663368
],
[
-0.52041557,
0.0378953,
-0.01825305
],
[
-1.129071,
0.32193673,
-0.02409512
],
[
-0.07696894,
-1.2758738,
0.45414644
],
[
0.09219159,
-0.12072754,
0.80930759
],
[
-0.44744312,
0.11908882,
-0.20214209
],
[
-0.3001015,
-0.59077974,
-0.35955519
],
[
0.21417966,
0.02088441,
0.51972819
],
[
-0.135467,
-0.69794522,
-0.54986987
],
[
0.19846028,
0.12900932,
0.20867217
],
[
0.31282921,
0.0927743,
-0.25648585
],
[
-0.71168122,
0.01306869,
-0.05529449
],
[
0.21454992,
1.01861691,
-0.16027588
],
[
-0.57612376,
0.44702909,
0.49762308
]
] |
[
[
0.02895681409134191,
-0.002516321744844175,
0.0077347779384099235
],
[
-0.002516321744844175,
0.0217411069714693,
0.003467761274175747
],
[
0.0077347779384099235,
0.003467761274175747,
0.027681705078092228
]
] | true
| null | null | null | null | null | 2.397808
| 1.021913
| null |
CO_1206021981985795055834175
|
12060219819857950558341751992644474654830963120954634297770235199498732203762099058803169147438034210650745678693346588000973204902502998781210872816261749
|
13214789813631759154031626879455442811485853193609402775555550787262506706201445491822019946189002931925417590725199142412945446311420681162002513940790402
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16493563,
1.55301885,
8.67896303
],
[
1.21342473,
10.30914235,
6.42861495
],
[
1.92241739,
5.67351555,
4.0955156
],
[
2.38338545,
7.03539297,
1.00088144
],
[
10.84826256,
5.45727599,
10.22785656
],
[
9.20515474,
8.58993315,
4.87060566
],
[
7.53906765,
0.17970232,
7.7968137
],
[
5.76548612,
2.50441372,
6.25788224
],
[
9.67218569,
2.50077489,
0.17504916
],
[
9.7859652,
0.58543416,
5.45047407
],
[
1.41342031,
10.07929159,
9.79753098
],
[
6.00419614,
6.5507849,
4.44456265
],
[
4.6146106,
10.15981717,
5.85957068
],
[
6.11032209,
2.99319967,
10.04608966
],
[
5.27927651,
6.49110343,
9.58401063
],
[
10.85575898,
5.90578936,
7.03731707
],
[
7.48501572,
5.00269656,
1.1550235
],
[
3.91149741,
0.90873616,
3.04108232
],
[
8.28214278,
7.84562458,
8.21293327
],
[
10.34128112,
6.18202455,
2.08228846
],
[
2.35489661,
2.05682348,
5.94425715
],
[
4.27983788,
9.63773502,
0.33376846
],
[
0.48865215,
2.7384316,
3.36079455
],
[
9.14950829,
10.53844635,
10.8419452
],
[
2.88544306,
7.56299929,
6.98247105
],
[
2.92700246,
1.26817728,
11.071314
],
[
2.90464745,
4.13966573,
8.54882229
],
[
3.61153157,
4.16295759,
0.73956602
],
[
7.17229847,
8.11810946,
0.3979975
],
[
7.51406243,
11.1167438,
2.31228617
],
[
3.39406944,
8.44123766,
3.73292782
],
[
8.52658997,
3.71047333,
4.88301458
],
[
0.82682725,
5.34616674,
8.65986492
],
[
7.65832523,
7.42494712,
4.99560109
],
[
5.83206434,
0.26764195,
6.61567332
],
[
10.69390388,
10.08092123,
5.46519342
],
[
3.91271035,
8.21419844,
1.79853577
],
[
0.08509807,
4.87719176,
3.14741356
],
[
10.06949878,
2.29581776,
4.31040841
],
[
3.60532343,
6.0589445,
8.27218002
],
[
9.70830215,
7.62811509,
6.67561707
],
[
8.09652077,
9.66976695,
7.13232872
],
[
1.22335633,
6.34206148,
6.0373216
],
[
8.29799418,
8.56536706,
10.11996207
],
[
9.47159882,
0.93282449,
7.43861793
],
[
1.67055037,
8.75346854,
7.94604688
],
[
3.57647318,
5.96139604,
11.1579368
],
[
2.89929684,
0.05202065,
6.40474597
],
[
9.62860193,
4.81983874,
0.50564478
],
[
1.82117267,
3.69110161,
4.90802728
],
[
2.75052046,
3.32928945,
10.34395092
],
[
4.84851825,
1.6698195,
10.61907038
],
[
8.60095363,
0.87797722,
1.09354754
],
[
5.53408604,
4.14781825,
0.79772186
],
[
8.57629067,
9.57674125,
1.14735736
],
[
11.02761388,
9.82246018,
10.79318417
],
[
2.74258705,
5.26038856,
2.26902937
],
[
2.3336878,
8.59473711,
11.01364523
],
[
6.56180855,
4.29489599,
5.32220384
],
[
10.28398554,
7.56076023,
3.65566651
],
[
8.48355931,
10.66899994,
4.13661978
],
[
1.14398183,
0.94540595,
10.16069883
],
[
3.31027925,
10.77449596,
10.1116702
],
[
9.69753454,
6.36436427,
8.81819562
],
[
9.60622867,
4.617501,
6.25111385
],
[
8.47565922,
6.89419481,
1.41130508
],
[
6.11642996,
9.77708703,
1.14667849
],
[
6.1702834,
6.07936239,
2.61784643
],
[
5.25128923,
8.6123515,
4.58094473
],
[
2.37092962,
8.98284266,
5.46592237
],
[
9.90475373,
1.05329059,
10.16779442
],
[
6.9168316,
6.18361386,
10.86433624
],
[
4.38540562,
8.82940497,
7.26477843
],
[
0.41298548,
10.96535925,
8.12215649
],
[
4.9474599,
4.32737226,
9.31768789
],
[
1.93499614,
1.48488429,
3.79208383
],
[
1.45606395,
2.69653934,
7.85199201
],
[
0.34388032,
6.64390667,
0.62888888
],
[
3.41288193,
11.22033102,
1.30092455
],
[
5.8838507,
0.76171666,
2.60151964
],
[
4.33465648,
1.80413427,
4.9007357
],
[
6.53160612,
6.9697457,
8.10404019
],
[
7.48639011,
11.1255182,
9.71578985
],
[
3.76313546,
6.52823184,
4.78684674
],
[
0.53398848,
0.97344467,
5.91917828
],
[
1.71908152,
7.52770955,
3.00882482
],
[
8.48705516,
4.4326622,
2.91202321
],
[
10.79802506,
3.4297556,
9.94316986
],
[
3.21197591,
2.40835136,
1.60833062
],
[
7.81455679,
3.31450223,
11.06764277
],
[
11.14787526,
2.60209076,
1.55566283
],
[
3.70986425,
10.43936319,
3.89109436
],
[
7.77492523,
1.94666614,
5.61679585
],
[
5.3992696,
8.25462545,
10.54152889
],
[
6.53246649,
2.10211869,
8.21315499
],
[
3.94298495,
3.11860024,
7.0576612
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4174"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3796543613078150638415693
|
3796543613078150638415693713762662167695287489145218928425745704643097273937108117010282134466188824356514573851019158034176068166010156473291559144212967
| 2025-04-16T15:43:58
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.255237
|
[
[
-0.75657791,
-0.76275404,
1.03034459
],
[
0.43879595,
-0.7583925,
0.65209317
],
[
0.13488099,
0.56375875,
-0.39767012
],
[
-1.17214389,
0.96821578,
-0.39495253
],
[
0.88220724,
-1.43747804,
0.03461212
],
[
-0.54090909,
0.2379779,
0.22404478
],
[
0.42837398,
0.42901546,
-0.40067165
],
[
0.02740314,
-0.1165946,
0.34093363
],
[
-0.60837818,
1.38395634,
-1.6003509
],
[
0.78301524,
-0.12890289,
-0.57693823
],
[
-0.27223665,
-1.23291935,
-0.18176226
],
[
-0.22965314,
0.05139345,
0.22446612
],
[
-0.33283668,
-1.19530129,
1.63808648
],
[
0.24576023,
0.87393992,
0.01608713
],
[
0.24264884,
-0.08123447,
0.31866359
],
[
0.42377921,
-0.35041383,
-0.9239005
],
[
0.32010501,
-0.25877237,
-0.76221912
],
[
0.09738091,
-0.26838132,
-0.75063175
],
[
-0.57465714,
0.33383226,
-0.27054734
],
[
0.51070234,
0.34700227,
-0.36010075
],
[
0.43709743,
0.15484566,
-0.37561203
],
[
-0.66107562,
0.62192684,
-1.00921921
],
[
-0.1161982,
0.57354926,
-0.17158236
],
[
-0.48491946,
-2.05576813,
0.79776604
],
[
-0.35392226,
0.49142631,
1.39236605
],
[
0.32781967,
-1.65646468,
-0.14530007
],
[
0.17714917,
0.18769138,
1.20851748
],
[
0.90404591,
-1.08112298,
0.78198299
],
[
0.22012572,
0.64940465,
0.63344964
],
[
0.90089657,
0.23595515,
0.68512159
],
[
1.12075604,
0.00311048,
-1.16687477
],
[
0.03914412,
0.01722827,
0.53687271
],
[
-0.27054775,
0.4107852,
0.25429089
],
[
0.16281399,
-0.18960817,
0.1769627
],
[
-0.27166542,
0.63223334,
0.23998067
],
[
-0.63469616,
-0.3790664,
-0.08135551
],
[
0.69764451,
0.56829085,
-0.24005123
],
[
0.69449007,
-0.19279896,
0.71320631
],
[
-0.44814408,
0.29355966,
0.52857595
],
[
0.05026169,
0.76984729,
-0.73682801
],
[
-0.31027723,
0.47442386,
-0.41219639
],
[
0.2095905,
0.4556441,
-0.66967331
],
[
-0.71529573,
-0.11035379,
-0.65551088
],
[
-0.47619165,
-0.24267483,
0.35597157
],
[
0.02221034,
-0.48185802,
-0.59985453
],
[
0.58006288,
-0.52174644,
-0.42267094
],
[
-0.59758782,
0.85828024,
0.44374705
],
[
0.51702399,
-0.16484125,
0.06206922
],
[
0.07385189,
0.08897742,
-0.43367617
],
[
-0.10127488,
0.1522997,
0.37558284
],
[
0.17013048,
-0.2149094,
-0.68090495
],
[
0.90531897,
0.58829894,
-0.44732031
],
[
-0.14911473,
-0.08683986,
0.18977459
],
[
-1.32943458,
-0.1823748,
0.46509726
],
[
-0.3058894,
-0.28604593,
0.00973756
],
[
0.44362203,
0.69459982,
-0.00423276
],
[
-0.04416979,
0.34200772,
0.16978136
],
[
0.34748054,
-0.49772568,
0.52962938
],
[
0.84163841,
-0.81314489,
0.3978224
],
[
0.27536624,
-0.42717398,
-0.26822306
],
[
0.32724732,
-0.22995286,
0.22608552
],
[
-0.89495744,
0.86489341,
-0.55756886
],
[
0.98217853,
-0.1513819,
0.62788272
],
[
-0.40580205,
0.20593082,
0.3158784
],
[
-0.08080615,
-0.40947325,
0.12369905
],
[
0.53985638,
-0.34533099,
0.7544856
],
[
-0.35204874,
-0.65317185,
0.04043019
],
[
0.22320492,
-0.18865459,
0.33379528
],
[
-1.08255062,
0.96763719,
-0.00812789
],
[
-1.55840062,
0.1136379,
1.80761551
],
[
0.20499153,
0.62093585,
-0.40742062
],
[
-0.29600849,
0.64770308,
-0.82376272
],
[
0.56663732,
0.50033909,
-0.25358184
],
[
-0.38234062,
1.23424477,
-1.18919527
],
[
0.09203145,
-0.8569344,
-0.17224916
],
[
-0.11341996,
-0.17248297,
0.31376047
],
[
0.35142054,
-0.40069296,
-0.1876937
],
[
0.18623644,
0.20989385,
0.26208591
],
[
-0.62731134,
0.49808389,
0.01938828
],
[
-0.25696514,
0.18277666,
-0.02289859
],
[
0.51355413,
0.16463089,
0.02673991
],
[
0.03637347,
-0.01810731,
-0.16236858
],
[
-0.33238198,
0.08110082,
0.58027075
],
[
0.28223788,
-0.89954303,
0.84514592
],
[
0.18390801,
0.49772693,
0.40603873
],
[
0.12496591,
-1.04261981,
0.33510539
],
[
-0.37152971,
0.61198979,
0.11035319
],
[
0.46980679,
-0.11988315,
0.02229768
],
[
0.17945853,
-0.02937703,
0.84991695
],
[
0.40088458,
-1.2099124,
-0.65368034
],
[
-0.02938883,
-0.06292313,
-0.33288471
],
[
0.15861457,
0.6070704,
-1.94569953
],
[
-0.14322312,
1.12377119,
-0.58059712
],
[
-0.42791723,
-0.33288313,
-0.08373551
],
[
-0.65173994,
-0.22145864,
-0.34025923
],
[
-0.70645071,
0.0185671,
-0.49858095
]
] |
[
[
0.03769491601983561,
-0.002342992914305294,
-0.003196792808924253
],
[
-0.002342992914305294,
0.03479803026470426,
0.004493251865331426
],
[
-0.003196792808924253,
0.004493251865331426,
0.028889648337827
]
] | true
| null | null | null | null | null | 2.389351
| 0.921997
| null |
CO_1157508729298626530867549
|
11575087292986265308675499861625797831040371635674307406689146656116443431456864419547616854725621390555883706093924361079776930059011100638056230178745879
|
5919213054097103914479951170401819007994619366367186219082975365176575293521219033767256242981027405424740020954260829795827752454198211325339367717893345
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26361546,
1.52688101,
8.48019931
],
[
0.96141903,
10.33579183,
6.41851182
],
[
1.87259014,
5.5870628,
3.91684371
],
[
2.29439307,
7.01019933,
0.94470409
],
[
10.98637273,
5.14933301,
10.20992437
],
[
9.23954072,
8.5735999,
4.7451881
],
[
7.57048382,
0.37746201,
8.26511265
],
[
5.90880211,
2.6494799,
6.37609376
],
[
9.77784622,
2.28936717,
0.28047777
],
[
9.58036908,
0.73138439,
5.45521945
],
[
1.48015012,
10.05146462,
9.75590892
],
[
5.96747027,
6.54687518,
4.39188137
],
[
4.50505146,
10.86203453,
6.00180538
],
[
6.14084786,
2.59409301,
10.26297375
],
[
5.19556121,
6.47808045,
9.57616956
],
[
10.91498228,
5.98780285,
7.07566862
],
[
7.19027043,
4.88538042,
1.28550175
],
[
3.97229099,
1.03222782,
3.08118213
],
[
8.52370818,
7.87385396,
8.34934175
],
[
10.14859332,
5.90684505,
2.04352939
],
[
2.34694123,
2.10491561,
5.99558364
],
[
4.23705897,
9.59547568,
0.2488767
],
[
0.71482047,
2.57115168,
3.17166899
],
[
9.5678122,
10.44662034,
11.13897601
],
[
2.85488273,
7.60804253,
6.65088726
],
[
2.58882091,
1.35246121,
0.07214783
],
[
2.83099811,
4.26236613,
8.52272738
],
[
3.67357785,
4.24255924,
0.39046063
],
[
7.2936979,
8.12068501,
0.2465299
],
[
7.40644631,
10.94915561,
2.25055688
],
[
3.44824022,
8.52317615,
3.7168743
],
[
8.54024978,
3.81628658,
4.74688787
],
[
0.91790607,
5.24557664,
8.50825309
],
[
7.63385408,
7.4631293,
5.01612876
],
[
6.15633864,
0.39249417,
6.78961886
],
[
10.538918,
10.17851183,
5.43902488
],
[
3.58142895,
8.38496061,
1.70493079
],
[
0.1980878,
4.72803901,
3.03892642
],
[
10.29357702,
2.11637387,
4.11581907
],
[
3.55928206,
6.19644208,
8.11720853
],
[
9.88065181,
7.69030674,
6.71324047
],
[
7.9313673,
9.76903183,
8.05958677
],
[
1.33684909,
6.28414391,
5.97623073
],
[
8.70443548,
8.68942224,
10.21694303
],
[
9.35657125,
1.15043061,
7.50157692
],
[
1.6836471,
8.85844804,
7.8147264
],
[
3.73640531,
6.15073176,
11.10797881
],
[
2.7049291,
0.16577003,
6.68410981
],
[
10.10177769,
4.36682448,
0.61088419
],
[
2.01425349,
3.6587852,
4.63982973
],
[
2.09730125,
3.85661582,
10.50913499
],
[
4.1672158,
2.09543391,
10.64276251
],
[
8.8401643,
0.67866969,
1.21109186
],
[
5.63871513,
3.74337197,
0.66893987
],
[
8.5931461,
9.44836712,
1.32515257
],
[
11.30982722,
9.69141115,
11.07290365
],
[
2.79381736,
5.22027538,
2.02434936
],
[
2.43876123,
8.5308194,
10.77334023
],
[
6.55945699,
4.36213926,
5.303817
],
[
10.04383111,
7.43883183,
3.44641491
],
[
8.33945003,
10.52948331,
4.08217744
],
[
1.16608329,
0.84266743,
10.06629297
],
[
3.22599011,
10.89911468,
10.26431687
],
[
9.89524122,
6.2369654,
8.89975094
],
[
9.8012303,
4.79908492,
5.92906354
],
[
8.45526795,
6.64238545,
1.12921421
],
[
6.16351444,
9.87655867,
1.04477518
],
[
6.04892374,
5.59974601,
2.71895814
],
[
5.50977011,
8.17049447,
3.56514974
],
[
2.13705653,
9.05313913,
5.12325488
],
[
9.69888083,
0.78332347,
10.09587103
],
[
6.5140903,
6.13609432,
11.1653503
],
[
4.36384243,
8.91642306,
6.58932543
],
[
0.1653889,
10.68526192,
8.3136012
],
[
4.73394227,
4.43994903,
9.61434629
],
[
1.97954915,
1.22135723,
3.96328898
],
[
1.46473434,
2.80676432,
7.74428117
],
[
0.30799623,
6.38026892,
0.43711006
],
[
3.56088133,
11.23755171,
1.43762963
],
[
5.95531615,
0.90212106,
2.77318228
],
[
4.34876404,
1.6312204,
5.1645929
],
[
6.85818225,
6.89123633,
8.45406713
],
[
6.79196997,
0.70152479,
10.01232012
],
[
3.67336894,
6.72549757,
4.71642973
],
[
0.30474419,
1.0396719,
6.2300035
],
[
1.69004207,
7.43837525,
2.93850116
],
[
8.70893841,
4.43041102,
2.86537809
],
[
10.55237365,
3.15707177,
9.70686058
],
[
2.97697938,
2.51229104,
1.72695476
],
[
7.86617513,
3.24169117,
0.05716699
],
[
0.17161608,
1.96762717,
1.38001603
],
[
4.06954499,
10.48767138,
4.17778435
],
[
7.90369748,
1.98228433,
5.46743158
],
[
5.50406194,
8.39817608,
10.43595798
],
[
6.7573497,
2.65367602,
8.22377871
],
[
4.03796012,
3.19943138,
7.16148759
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1903"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3796680070701911662788319
|
3796680070701911662788319444107306078161997242126772104662697191781070631518986287333017804155798914108281526211300746360685370615552013362970770831488971
| 2025-04-16T17:31:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.646641
|
[
[
-0.54475659,
0.21026132,
-0.08587716
],
[
-0.28234627,
-1.2420835,
0.77515364
],
[
0.70276608,
1.79990346,
-0.47481049
],
[
-0.05519885,
-0.46591673,
1.23667486
],
[
0.21468246,
0.42286834,
0.79191595
],
[
0.40493633,
-0.00266387,
0.00706206
],
[
0.13834746,
0.09142599,
-2.17365944
],
[
0.11435516,
-0.65594434,
-0.44774954
],
[
0.10738742,
0.33907888,
0.85853455
],
[
0.1641477,
-1.26726868,
-0.13390718
],
[
-0.90727048,
0.75010215,
-0.28810663
],
[
-0.10358866,
1.25161358,
1.57614153
],
[
-0.64494025,
0.43358252,
0.1454589
],
[
-1.16027214,
0.22874372,
-1.00865621
],
[
-1.26954693,
1.00256287,
0.91730117
],
[
-0.28018187,
-1.15632912,
0.15822156
],
[
0.01401517,
0.66502647,
0.10683741
],
[
0.00301343,
-0.78363864,
-0.64752542
],
[
-0.0451613,
-0.89036265,
0.77185028
],
[
1.61965062,
0.62129726,
-0.13082794
],
[
-0.51781719,
0.14931548,
-0.1940966
],
[
-0.27814646,
-0.06497725,
0.26800326
],
[
0.29595391,
-0.71031106,
-0.81582072
],
[
1.92259178,
-1.52520242,
0.62038004
],
[
0.86091221,
0.78432355,
0.15538761
],
[
0.21514416,
-0.85557255,
0.42679692
],
[
0.47578794,
-0.62934119,
-0.35422977
],
[
0.26295278,
0.35134648,
-0.33804159
],
[
0.67541783,
-0.03458771,
0.47646594
],
[
0.88007864,
-0.75645588,
0.62959104
],
[
0.43357268,
-0.91674617,
-0.6617958
],
[
-0.06147556,
0.41428507,
0.96026007
],
[
-0.16697858,
0.64210816,
-0.048121
],
[
-0.80370558,
-0.38008477,
-0.39167631
],
[
0.79025019,
0.14216084,
0.50332824
],
[
-0.21631278,
0.44026209,
-0.19585463
],
[
-0.25046106,
-0.01831125,
0.37048843
],
[
-0.40327323,
0.19628463,
0.07222818
],
[
-0.99605304,
-0.51986484,
1.33124836
],
[
0.14240961,
-0.3913784,
0.53752613
],
[
0.11235897,
1.13312192,
-0.56814142
],
[
-0.31741419,
0.58968438,
-0.02958216
],
[
-1.18515119,
-0.08028456,
0.29384288
],
[
0.02224991,
0.00632266,
-0.23465591
],
[
-0.82165077,
-0.09529055,
1.08474838
],
[
0.22162446,
-0.05128413,
0.54565135
],
[
0.27761446,
-0.19428447,
-0.28103658
],
[
-0.43465502,
0.59238135,
-0.77414444
],
[
0.01177812,
-0.33620064,
-0.96996403
],
[
0.36623631,
-1.9149267,
1.2614145
],
[
-0.43824139,
-0.07749872,
0.01531854
],
[
-0.284458,
0.1338535,
0.13133652
],
[
-0.38828938,
0.70513489,
-0.47863402
],
[
0.55401078,
0.44516771,
0.35479282
],
[
-0.92594242,
-0.35384447,
-0.28645217
],
[
-0.71103656,
0.32424986,
-0.24979929
],
[
-0.12264589,
0.17160448,
-0.13097203
],
[
-0.11532806,
-0.07776014,
-0.91440684
],
[
0.03566501,
0.64820404,
-0.08188408
],
[
0.15185166,
-0.69781412,
-0.40134946
],
[
0.13531716,
-0.19965968,
0.19831073
],
[
0.0338639,
0.04800283,
0.02635395
],
[
-0.84532429,
0.20196077,
-0.90989183
],
[
-0.40864621,
-0.01259709,
0.1037719
],
[
0.05353929,
0.13254921,
-0.18236189
],
[
-2.02401828,
0.44707656,
-0.77749203
],
[
0.74914109,
0.21363562,
0.63198253
],
[
0.93104365,
-0.54753259,
-1.24885775
],
[
-0.78271282,
1.00379402,
-0.67257958
],
[
0.66092625,
0.20004884,
-0.48569345
],
[
-0.32841236,
0.76098233,
-0.88155
],
[
0.12195996,
-0.48371174,
0.23948834
],
[
-0.71191678,
-0.32409955,
-0.43635848
],
[
0.44611492,
0.30511309,
0.5059763
],
[
-0.06793515,
0.14267598,
0.22895387
],
[
-0.86873402,
0.60469831,
0.44712033
],
[
1.35376312,
0.27650833,
-0.17017365
],
[
0.34748543,
0.3833301,
0.01471581
],
[
-0.72711699,
0.25888165,
-0.92748542
],
[
0.91946173,
0.44914925,
0.07943152
],
[
0.10474014,
-0.06205546,
0.09126385
],
[
0.37631372,
-0.45389197,
-0.44317067
],
[
0.50377096,
-0.50575579,
-0.0686143
],
[
0.91087807,
-0.08937714,
-0.55720692
],
[
0.27139359,
0.26150577,
-0.67973554
],
[
0.4626855,
0.62212981,
-0.10193309
],
[
0.0346696,
-0.29892162,
-0.3041057
],
[
-0.50954813,
0.24475711,
0.73675714
],
[
-0.35358152,
-0.99089437,
0.41537425
],
[
0.82508662,
-0.12982981,
0.08672437
],
[
0.13523249,
0.01550635,
-0.95801382
],
[
-0.32565547,
-0.43700209,
0.36867022
],
[
0.19086479,
-0.09956324,
-0.47925894
],
[
0.49539557,
-0.37726032,
0.80561716
],
[
0.71850644,
-0.13266029,
0.86246024
],
[
-0.4542398,
0.12824422,
0.80928202
]
] |
[
[
0.03960009365778907,
0.005495862800446626,
0.003370369976628235
],
[
0.005495862800446626,
0.03268970029898966,
0.007094323049305602
],
[
0.003370369976628235,
0.007094323049305602,
0.03329627077778915
]
] | true
| null | null | null | null | null | 2.531299
| 0.964938
| null |
CO_6099655676060025168080893
|
6099655676060025168080893014252339180199628968771329957376358983665069267222014923235240348159385360344536954309133787706225882639389221212469631055896737
|
4479278037410076950257589570940926472835759399408637370938199572441742276403467640479660584858857337562193102667122208282227910617785594773604966060765115
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03417004,
1.43196554,
8.27718655
],
[
1.06696037,
10.38145672,
6.23523469
],
[
1.96604443,
5.5725527,
3.95372219
],
[
2.19673336,
7.26942082,
0.73641006
],
[
11.18560266,
4.99171154,
10.10773443
],
[
9.11065473,
8.56057114,
4.7515169
],
[
7.86708852,
0.4820545,
8.38952902
],
[
5.69486767,
2.61148024,
6.73066441
],
[
9.82222283,
2.29976985,
0.06849597
],
[
9.776244,
0.83549685,
5.10129481
],
[
1.36296767,
9.92248981,
9.62726912
],
[
5.7894394,
6.36533114,
4.4622338
],
[
4.71046461,
10.61468698,
6.05930988
],
[
5.90487393,
2.38379512,
10.62269912
],
[
5.25731202,
6.37615686,
9.61550825
],
[
10.8807897,
6.08608138,
6.90231357
],
[
7.19117192,
4.65632997,
1.38112622
],
[
4.16897166,
1.0884625,
3.20166058
],
[
8.4964682,
7.94387422,
8.40300734
],
[
10.13314514,
5.77994614,
2.08486163
],
[
2.52413994,
2.06483076,
5.95146399
],
[
4.66426723,
10.12299069,
0.10097576
],
[
0.98802081,
2.71380591,
3.02197979
],
[
9.29942046,
10.32887696,
11.21361373
],
[
2.84978149,
7.58744586,
6.64320254
],
[
2.32815286,
1.2860544,
0.14219029
],
[
2.74383353,
4.38353421,
8.56131572
],
[
3.50172057,
4.26675248,
0.58591284
],
[
7.14212029,
8.03441954,
0.54642437
],
[
7.46943272,
11.08262441,
2.31364911
],
[
3.45001805,
8.62853735,
3.43351769
],
[
8.25670794,
4.04697709,
4.76389137
],
[
0.85342631,
5.12315393,
8.24902446
],
[
7.4343136,
7.47944408,
4.98670603
],
[
6.15050778,
0.40585443,
6.86763812
],
[
10.59904563,
10.04188345,
5.34498666
],
[
3.43393609,
8.84350652,
1.40541304
],
[
0.36738562,
4.68755931,
2.98472063
],
[
10.73857947,
1.80951558,
3.67105295
],
[
3.51773444,
6.29534079,
8.08605227
],
[
9.56264729,
7.59788649,
6.65132957
],
[
8.1768968,
9.87804284,
8.11790723
],
[
1.28685404,
6.43009618,
5.83454098
],
[
8.3890849,
8.59441161,
10.41798943
],
[
9.41092341,
1.10913644,
7.20509073
],
[
1.64453681,
8.86326843,
7.64872003
],
[
3.6515932,
6.25046659,
11.20290526
],
[
2.99346648,
0.06250706,
6.77638436
],
[
9.97604935,
4.2833215,
0.50287561
],
[
2.01772248,
3.73497382,
4.65018097
],
[
1.91206524,
4.28385296,
10.43336952
],
[
3.78651071,
2.29855147,
10.64727383
],
[
8.9854565,
0.57922976,
1.25114092
],
[
5.39202741,
3.68889337,
0.89150822
],
[
8.64064014,
9.38483429,
1.53725695
],
[
11.17349602,
9.93389538,
10.98167006
],
[
3.09319406,
5.20664196,
2.29812536
],
[
1.8069304,
8.24653094,
10.50246505
],
[
6.56854646,
4.16525624,
5.9231852
],
[
10.02919571,
7.36111337,
3.59674242
],
[
8.38093137,
10.71135853,
4.09800323
],
[
1.03725009,
0.86332358,
9.93271416
],
[
3.00123561,
10.75601304,
10.53075336
],
[
10.08346811,
6.37498799,
8.89546055
],
[
9.73852339,
4.77084851,
5.94251818
],
[
8.4304687,
6.50911991,
1.4411725
],
[
6.16985004,
9.67967056,
1.38727737
],
[
6.3648127,
4.90364377,
3.36486186
],
[
5.24803674,
7.63220857,
3.18813004
],
[
2.25301743,
9.08327358,
5.12625189
],
[
9.05954271,
0.65383123,
10.03461973
],
[
6.45365938,
6.12725863,
11.30651775
],
[
4.636369,
8.80046907,
6.71201427
],
[
0.11440785,
10.70267171,
8.05320869
],
[
4.76197589,
4.41470667,
9.52653819
],
[
2.26812471,
1.22480628,
3.98046435
],
[
1.49270655,
2.69078166,
7.72400536
],
[
0.24014842,
6.20484759,
0.48932887
],
[
3.62959189,
0.20368811,
1.51287564
],
[
6.04298082,
1.07900821,
2.57186771
],
[
4.54305089,
1.74141761,
5.20130665
],
[
6.80127301,
7.02713237,
8.52609339
],
[
5.8594686,
0.4379114,
10.78488425
],
[
3.67812372,
6.55950639,
4.9878417
],
[
0.47218544,
1.05036212,
6.14952007
],
[
1.8318902,
7.39880634,
2.88661182
],
[
8.7978968,
4.37576837,
2.84833765
],
[
10.60921934,
2.97886734,
9.57226528
],
[
2.69639409,
2.73118182,
1.69365336
],
[
7.67059196,
3.02382753,
0.15572865
],
[
0.25832045,
1.9897812,
1.13372881
],
[
4.45969258,
10.51472419,
4.0095549
],
[
8.24794895,
2.1607848,
5.08886187
],
[
5.36017256,
8.4887632,
10.43632189
],
[
6.50547757,
2.24070085,
8.59066175
],
[
3.87810639,
3.33049412,
7.03409415
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_188"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9719801554137958725546112
|
9719801554137958725546112083005292563249378954689807423476179634796918538752514570517814140290940451722489518374755507917162967395805177723749374855133721
| 2025-04-16T15:18:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.309614
|
[
[
0.17373464,
-0.36589858,
0.64210954
],
[
0.54865207,
0.2431244,
-0.71615545
],
[
-0.37592928,
0.75050663,
-0.24823825
],
[
-1.27037982,
0.03335043,
1.04014071
],
[
1.47687623,
-0.86967034,
0.76425697
],
[
0.99935132,
-0.19365179,
-0.15833052
],
[
-0.0361412,
1.95847392,
0.62447708
],
[
1.31833451,
-0.57734748,
-0.3893994
],
[
-1.17310008,
-0.16544408,
-1.01541726
],
[
0.77489405,
1.16762859,
-1.10870014
],
[
-2.14229592,
-0.27386544,
-0.77353795
],
[
0.5242612,
-1.07608108,
-0.16733672
],
[
-1.69295238,
-0.90107693,
-0.78783784
],
[
-0.60472668,
-0.95939006,
-0.20596296
],
[
-0.81793667,
0.31597569,
0.04100477
],
[
1.64422605,
-0.22986601,
0.23620731
],
[
-0.76069063,
-1.08103849,
0.33523813
],
[
0.69372879,
0.5798373,
-0.12245887
],
[
0.72961575,
-0.09871779,
-0.0742899
],
[
-0.7361062,
-0.13741976,
-0.59461208
],
[
-0.38862103,
0.35215301,
-1.64834083
],
[
2.23157455,
-0.24971865,
1.39456733
],
[
0.77365819,
-0.76771611,
0.1384275
],
[
-0.25688193,
-0.26172365,
-0.12944185
],
[
-0.08162831,
0.72351909,
0.19144634
],
[
-0.32905207,
-0.13452546,
0.11573676
],
[
-0.73685983,
0.47090841,
-0.52433827
],
[
1.12110375,
-1.56127897,
-1.32739819
],
[
0.58948764,
0.08743388,
0.34319985
],
[
-1.84751699,
-0.45652631,
-0.08571782
],
[
0.064399,
-0.01120828,
0.20082806
],
[
-0.14139641,
-0.37559883,
-0.48917338
],
[
-0.19764036,
-0.57197004,
0.1503384
],
[
-0.85636079,
-0.36127011,
-0.11342294
],
[
1.14429375,
0.77839467,
0.84261488
],
[
-1.53640825,
-0.35393632,
-0.76203114
],
[
0.56489637,
-0.08719571,
-0.97890598
],
[
-0.00673025,
0.58352779,
-0.23630485
],
[
-1.00038922,
-0.50784823,
1.40578419
],
[
0.13184343,
-0.6012177,
0.6238274
],
[
-0.39435427,
0.72022655,
0.25301187
],
[
-0.10219779,
-1.75557139,
-0.32074686
],
[
-0.51427837,
-1.05287697,
-0.09380573
],
[
-0.53383185,
-0.03076293,
0.07638405
],
[
0.01557182,
0.72688175,
0.13016646
],
[
-0.3993758,
0.32168694,
0.03022004
],
[
0.91706473,
0.11580875,
-0.3863117
],
[
-0.11380752,
-0.18053189,
0.16720901
],
[
0.23556897,
0.4985986,
0.60267803
],
[
-0.02885767,
0.51973784,
-0.40860249
],
[
0.50875651,
-0.24242276,
1.16360633
],
[
0.82852441,
0.6503308,
-0.51594338
],
[
0.99372252,
0.14114461,
-0.48291337
],
[
-0.94798301,
0.78630134,
-0.31697176
],
[
-0.45772854,
-0.13142815,
-0.11905151
],
[
0.03103462,
0.2913558,
0.21656698
],
[
-0.93830129,
1.33991042,
1.49581936
],
[
-0.65864515,
-0.73265243,
-0.31594422
],
[
0.13126734,
0.35565353,
-0.1320573
],
[
-0.05364622,
0.99788887,
0.81390678
],
[
0.56956303,
-0.06795395,
0.72461088
],
[
-0.74162649,
-0.09843749,
-0.6247322
],
[
1.95558869,
0.53033181,
-0.09529018
],
[
-0.6361076,
0.74127586,
-0.28002051
],
[
-0.40384983,
-0.16164521,
-0.05900923
],
[
-0.14317672,
1.13768932,
-0.46096577
],
[
0.37708329,
-0.42833861,
-0.65780038
],
[
-0.28128842,
0.19476563,
0.34789975
],
[
-1.10941698,
0.95043802,
-0.26707934
],
[
0.2856808,
0.16124363,
-0.32727858
],
[
0.52846455,
-0.16333636,
0.09001956
],
[
0.54607844,
-0.34393095,
0.43391505
],
[
0.49186185,
-0.01298495,
-0.15423336
],
[
-0.09198599,
0.88281873,
0.79590838
],
[
0.99960329,
-0.02254897,
0.10582803
],
[
-0.19161646,
0.23494326,
-0.27379208
],
[
0.22748533,
0.18128907,
0.64120835
],
[
0.43767472,
0.50370411,
0.44087255
],
[
-0.01446289,
-0.18400063,
-0.83921167
],
[
-0.15379869,
-0.26192874,
0.05794159
],
[
0.39527115,
-0.69277804,
-0.43901244
],
[
-0.00459095,
-0.47931357,
-0.16638427
],
[
-0.30927841,
0.33432271,
-0.22365702
],
[
0.40847353,
-0.6038122,
0.38977117
],
[
-0.05962613,
-0.45177172,
0.62069019
],
[
-0.30713966,
-1.55795832,
0.22041608
],
[
0.33501392,
-0.15331486,
-0.52825416
],
[
0.61459435,
0.40537623,
-0.45648804
],
[
-0.45278277,
0.39689274,
-0.19974057
],
[
0.83262634,
-0.03938341,
-0.00164103
],
[
0.68443642,
0.28416618,
-0.14336427
],
[
-0.15582759,
0.55910721,
0.92479307
],
[
0.445278,
-0.17581163,
0.11030955
],
[
-0.45590541,
0.4066279,
-0.04224197
],
[
-0.58281258,
-0.32913009,
0.95427915
],
[
-1.01955982,
0.29213963,
1.18598799
]
] |
[
[
0.026795962069751857,
-0.0047803457812133875,
-0.0019252031829423636
],
[
-0.0047803457812133875,
0.02517026278904494,
0.0064859134599101
],
[
-0.0019252031829423636,
0.0064859134599101,
0.028482704239694772
]
] | true
| null | null | null | null | null | 2.643313
| 1.044782
| null |
CO_4246756694335929409034602
|
4246756694335929409034602529244492129113079556533437984017028519126168177756848915349927733611268219498995818619466758798123424744991483533451344249047182
|
12349573951333004469868573108506502650138405309056418518769048166126320348455026487444419693000420668849312892912940980231700759324769728293204987501492885
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23766263,
1.49021212,
8.53760048
],
[
1.08088178,
10.27315154,
6.50894509
],
[
2.048615,
5.54040657,
4.09280048
],
[
2.27007237,
7.01733185,
0.92431226
],
[
10.63466392,
5.27833831,
10.0915718
],
[
9.23730642,
8.59960213,
4.73123213
],
[
7.48014424,
0.42889851,
7.93879982
],
[
5.73825101,
2.70106799,
6.22940077
],
[
9.75420926,
2.39028446,
0.21264922
],
[
9.68414698,
0.62010225,
5.47120953
],
[
1.42396858,
9.9696187,
9.74668565
],
[
6.0808597,
6.52620442,
4.39755147
],
[
4.51569852,
10.64883878,
5.94205706
],
[
6.2358193,
2.64518803,
10.09843706
],
[
5.25077974,
6.44511599,
9.57625193
],
[
10.80625507,
6.07575732,
7.02693501
],
[
7.48080793,
4.9465635,
1.12030092
],
[
3.88341949,
0.94710981,
3.05164463
],
[
8.26176035,
8.05825884,
8.19479081
],
[
10.28524266,
5.91493129,
2.15814241
],
[
2.40257453,
2.07855073,
6.10719286
],
[
4.02972184,
9.64976462,
0.23255535
],
[
0.59291201,
2.67375924,
3.29935383
],
[
9.35216824,
10.47295542,
11.03145857
],
[
2.87376853,
7.52892045,
6.77508826
],
[
2.81792381,
1.32423318,
11.199676
],
[
2.95950887,
4.19559973,
8.67181182
],
[
3.79336939,
4.18647457,
0.7202326
],
[
7.16298615,
8.19215827,
0.41177945
],
[
7.48205237,
11.04907511,
2.32606755
],
[
3.5044681,
8.45500205,
3.72729499
],
[
8.6195895,
3.77166695,
4.87359632
],
[
0.75327886,
5.52665499,
8.63724128
],
[
7.73765361,
7.44200467,
5.11562692
],
[
5.8829849,
0.44502817,
6.64402597
],
[
10.71049827,
10.1306719,
5.48246238
],
[
3.62233157,
8.36176596,
1.76034963
],
[
0.36256229,
4.71712616,
3.12770909
],
[
10.23475784,
2.2537858,
4.17338429
],
[
3.63016131,
6.19856433,
8.09386875
],
[
9.8090137,
7.74032331,
6.62428276
],
[
8.03258811,
9.93246502,
7.56638173
],
[
1.25452075,
6.48698604,
5.93343732
],
[
8.35680543,
8.80887752,
10.11755432
],
[
9.4160787,
0.91271555,
7.41846232
],
[
1.87328113,
8.79507461,
7.9981473
],
[
3.37547017,
5.95292392,
11.0179278
],
[
2.84614618,
0.10787319,
6.68862656
],
[
9.65257549,
4.51483113,
0.50351573
],
[
1.90949717,
3.68841356,
4.92427748
],
[
2.49053116,
3.37817023,
10.43077279
],
[
4.61605172,
1.60974195,
10.63266426
],
[
8.63015181,
0.76994939,
1.14027661
],
[
5.73230085,
3.76016712,
0.81401284
],
[
8.58708728,
9.49210916,
1.31099369
],
[
11.09444657,
9.68308835,
10.85811893
],
[
3.05062939,
5.13203426,
2.2103934
],
[
2.35069788,
8.60471334,
11.00885407
],
[
6.64347252,
4.32047427,
5.36385671
],
[
10.10653066,
7.3673035,
3.45685
],
[
8.44807652,
10.50461574,
4.07217707
],
[
1.18453018,
0.88016655,
10.05783263
],
[
3.12854079,
10.78892007,
10.1742015
],
[
9.54933144,
6.25985811,
8.78530265
],
[
9.92271221,
4.63648728,
6.09134883
],
[
8.52406121,
6.69884593,
1.27913873
],
[
6.05839207,
9.81223469,
1.24916006
],
[
6.37315906,
5.73067279,
2.65424488
],
[
5.5438784,
8.18510653,
3.74054842
],
[
2.14886068,
8.9756322,
5.33487934
],
[
9.82235901,
0.89284862,
10.10220391
],
[
6.67154489,
6.16277893,
10.95618254
],
[
4.44029617,
8.83469825,
6.63563893
],
[
0.1825091,
10.66746569,
8.22054741
],
[
4.84502875,
4.29999123,
9.53680016
],
[
1.94938252,
1.27711901,
3.98070941
],
[
1.54709485,
2.76692871,
7.84313003
],
[
0.28651936,
6.22171695,
0.42137954
],
[
3.26995228,
11.19582158,
1.42168239
],
[
5.92188287,
0.89978842,
2.77172405
],
[
4.27213243,
1.81477397,
5.03578168
],
[
6.55082976,
7.20185569,
8.2634974
],
[
7.1000446,
0.58921246,
9.81396449
],
[
3.73873218,
6.62497975,
4.82460542
],
[
0.3867246,
1.11371539,
6.22530491
],
[
1.78977565,
7.38855559,
2.99068644
],
[
8.78635584,
4.6233058,
3.08004623
],
[
10.54065572,
3.24629391,
9.75098635
],
[
3.2153954,
2.40677123,
1.6622458
],
[
7.80469793,
3.12465668,
11.16854432
],
[
11.19142741,
2.13306366,
1.5515204
],
[
4.08280011,
10.41037359,
3.95069924
],
[
7.89957907,
1.93644156,
5.39136916
],
[
5.31897095,
8.24038353,
10.60698368
],
[
6.76204545,
2.5966102,
7.98130082
],
[
4.00639849,
3.3038818,
7.02906054
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3606"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9726495280999425832100800
|
9726495280999425832100800374282486808402871328552608136059280363461231243620123475987156650493768804202272312849926783855349154433839633248496562333999007
| 2025-04-16T16:06:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.094975
|
[
[
-0.22485349,
0.56373534,
0.05524416
],
[
0.92786626,
-0.22729178,
-0.35580712
],
[
-0.25791403,
-1.52218832,
0.49070739
],
[
1.40984712,
0.34067693,
-0.49578793
],
[
0.18169128,
0.56239421,
-0.38330478
],
[
-0.7899253,
-0.11785077,
0.05230856
],
[
-0.79157951,
-0.06691631,
-0.25948468
],
[
-0.74059702,
1.43236387,
0.0683989
],
[
-0.06305182,
-0.41299527,
-0.93774498
],
[
0.14418764,
-0.31868957,
-1.1531634
],
[
-0.03409989,
0.00720624,
-0.51609467
],
[
0.25948192,
1.11977996,
-0.11995464
],
[
-0.52607632,
-1.14597239,
-0.48111319
],
[
0.45323109,
0.93767281,
-0.19199834
],
[
0.27223332,
0.11807246,
0.16719057
],
[
-0.48805908,
0.39001132,
-1.12036502
],
[
-0.46357826,
0.00320535,
-0.3131726
],
[
0.96121808,
-1.04226166,
1.70961543
],
[
2.19740073,
0.75919452,
0.30984592
],
[
0.005167,
-0.93746381,
-0.4490357
],
[
0.56699989,
0.63287934,
0.11680215
],
[
-2.00985833,
0.20748073,
0.24014729
],
[
-0.71522275,
0.11963922,
-0.57531488
],
[
-0.15087861,
0.90027474,
0.28029688
],
[
-1.06494885,
0.43460568,
0.23178233
],
[
0.03951278,
0.37796534,
-0.36583254
],
[
-0.14969905,
0.81145627,
0.48130398
],
[
-0.84712374,
-0.18879303,
-1.26666538
],
[
-0.49270752,
-0.69555587,
0.91010203
],
[
0.0029296,
0.83980504,
-0.3475767
],
[
0.69931929,
1.08329314,
-0.12129055
],
[
0.68014064,
0.41473199,
0.21096762
],
[
-0.16412758,
-0.0144975,
-0.29603108
],
[
-0.90671076,
-0.50318993,
-0.2790236
],
[
0.10631585,
-0.46102568,
0.10504604
],
[
-0.273732,
0.16968191,
0.27609311
],
[
0.50216571,
0.11349763,
1.67105595
],
[
-1.03632769,
0.16544832,
-0.92490054
],
[
0.22158654,
-0.55045672,
1.09738567
],
[
0.1037212,
-0.55033708,
-0.34578546
],
[
0.54004322,
-0.22085178,
0.41946871
],
[
-0.27504363,
-0.56797516,
-0.12638052
],
[
-0.72803242,
0.25809736,
0.94820557
],
[
0.06797472,
0.13690827,
-0.23193781
],
[
0.75489149,
0.79931488,
-0.32206299
],
[
-0.6091836,
0.49251864,
0.17151326
],
[
0.53377716,
-0.4220003,
0.01668022
],
[
-0.26496199,
0.0306591,
0.25996995
],
[
0.55973027,
-0.5378059,
0.20265159
],
[
-0.00176073,
-0.36885897,
0.39690802
],
[
0.27411718,
-0.42351538,
-0.29092743
],
[
-0.31722021,
0.23232995,
0.16260718
],
[
0.37581141,
-0.37485734,
0.14804
],
[
-0.51780706,
0.33093632,
0.23299337
],
[
-0.179998,
-0.44951179,
-1.06892442
],
[
0.30035753,
-0.11343638,
0.16037481
],
[
0.11516466,
0.18604055,
-0.27505082
],
[
-0.1238375,
-0.46165599,
-0.28693364
],
[
-0.00474568,
0.69978528,
0.01545429
],
[
0.09057649,
0.12800951,
-0.36347286
],
[
0.30442243,
-0.05425543,
0.18667286
],
[
-0.44968089,
-0.06479465,
-0.30731575
],
[
-0.14912158,
-0.65386036,
-0.31214794
],
[
-0.15263553,
-0.16764831,
0.01462553
],
[
0.04004003,
-0.3103146,
-0.04398151
],
[
-0.28996025,
-1.18925709,
0.17120001
],
[
0.93709441,
0.18734173,
0.34670866
],
[
0.82359362,
-0.17727724,
-0.33661481
],
[
0.32969906,
-0.25580528,
0.15229126
],
[
-0.146181,
0.28453248,
0.55114546
],
[
0.05458302,
-1.37956843,
0.17265902
],
[
0.30312646,
0.24260071,
1.31642255
],
[
-0.08043446,
1.16586406,
-0.28930183
],
[
-0.07229498,
0.35575454,
0.00642438
],
[
0.4477685,
0.51281132,
-0.03601868
],
[
0.02216895,
-0.05452237,
0.1929029
],
[
-0.24958144,
-1.01167367,
-0.04056158
],
[
-0.70370238,
-0.41736242,
0.65209576
],
[
-0.67672378,
0.28106865,
-1.61289821
],
[
-0.10645641,
0.21913996,
0.19505364
],
[
0.26538271,
-0.36554738,
-0.3860056
],
[
-1.43234939,
-0.64250089,
-0.10374257
],
[
-0.10799376,
-0.32814288,
0.2476513
],
[
1.01381669,
-0.17734428,
-0.17308007
],
[
-0.28382798,
0.20267737,
0.23169082
],
[
0.11482793,
0.7928821,
0.48583304
],
[
-0.10201659,
0.88465841,
-0.59752836
],
[
0.21927275,
0.16422962,
0.37337537
],
[
0.6574084,
0.31984725,
-0.18331202
],
[
-1.23940906,
1.00554763,
-0.17329635
],
[
1.27234903,
0.49417867,
1.15963098
],
[
0.53714062,
-0.00565539,
0.5336674
],
[
0.37677172,
-0.43937297,
0.21606244
],
[
0.39591852,
-0.67382094,
-0.19078896
],
[
-0.23010942,
-0.84482154,
0.79701401
],
[
0.22302531,
-0.86119174,
-0.48624371
]
] |
[
[
0.029103677893338037,
-0.006201838268641399,
-0.000008492053761966866
],
[
-0.006201838268641399,
0.031417524433021614,
0.006599963775978724
],
[
-0.000008492053761966866,
0.006599963775978724,
0.028717232752420403
]
] | true
| null | null | null | null | null | 2.345411
| 0.909261
| null |
CO_1176247593992669011841720
|
11762475939926690118417209811379932478737966455499597380609656724239931210285587917635595405965993837798902454923414066440364354850991551510034296914197319
|
5080700214706460525805090809634688409285835866059324567927715696263931139413842776171658096102733959121102397051949745224660182474739958315933536857086478
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0015679,
1.42259691,
8.61092601
],
[
1.03500548,
10.23655709,
6.47166181
],
[
1.89024113,
5.70446561,
4.07992648
],
[
2.0971969,
6.9926681,
0.86831912
],
[
10.71563838,
5.21589979,
10.21363865
],
[
9.25965453,
8.6646606,
4.84684578
],
[
7.5857343,
0.55455355,
7.95240673
],
[
5.86358995,
2.55048613,
6.19665485
],
[
9.67227463,
2.3730393,
0.18078304
],
[
9.78598628,
0.79762669,
5.46065945
],
[
1.50208334,
9.95554751,
9.76789264
],
[
5.9346728,
6.5361495,
4.39593633
],
[
4.47923912,
10.71063468,
5.90853258
],
[
6.22218396,
2.56587778,
10.14629705
],
[
5.18734604,
6.29652802,
9.61189129
],
[
10.96131142,
6.0217472,
7.20273939
],
[
7.42074273,
4.92718771,
1.19050097
],
[
3.81423718,
1.03870809,
2.98737492
],
[
8.15461882,
8.00476319,
8.04158752
],
[
10.16562186,
6.10607135,
2.21039362
],
[
2.32747117,
2.13253355,
5.96532071
],
[
4.35143827,
9.56565154,
0.2288635
],
[
0.68807423,
2.74533402,
3.18617739
],
[
9.36230933,
10.44984484,
10.99834739
],
[
3.04893223,
7.5305322,
6.76660243
],
[
2.86611122,
1.24768506,
11.28271289
],
[
2.88036437,
4.12332988,
8.69131779
],
[
3.82983366,
4.1997085,
0.88420508
],
[
7.30582052,
8.15418683,
0.23323286
],
[
7.44059403,
10.92105923,
2.33047293
],
[
3.29725299,
8.47301909,
3.60949247
],
[
8.60723473,
3.82518719,
4.84779894
],
[
0.89671619,
5.33907977,
8.77353861
],
[
7.59926654,
7.56596718,
5.10974473
],
[
5.94615508,
0.50773146,
6.67695214
],
[
10.65179454,
10.20101141,
5.36027158
],
[
3.49309527,
8.35643812,
1.55087711
],
[
0.26495107,
4.82299957,
3.17432147
],
[
10.22145253,
2.38812596,
4.1600928
],
[
3.59078421,
6.22921712,
8.25540696
],
[
9.77397865,
7.76403062,
6.66387965
],
[
7.90531307,
9.92989265,
7.58909623
],
[
1.31441351,
6.27382552,
6.00725161
],
[
8.38280811,
8.81926502,
10.02839131
],
[
9.46461075,
0.95876384,
7.44044436
],
[
1.94058115,
8.8130639,
7.90419224
],
[
3.51474593,
5.97133081,
11.15458654
],
[
2.79510213,
0.06831844,
6.6390012
],
[
9.49336368,
4.79369693,
0.50304431
],
[
1.93250092,
3.72241388,
4.72749043
],
[
2.58761805,
3.38177507,
10.65807304
],
[
4.70630292,
1.58665504,
10.79934767
],
[
8.6080985,
0.71383978,
1.08265293
],
[
5.74802162,
3.7508489,
0.86638777
],
[
8.6276916,
9.51733463,
1.3182846
],
[
11.15084858,
9.85305688,
10.90196735
],
[
2.95016607,
5.17625996,
2.35089365
],
[
2.22515909,
8.48766254,
10.86072336
],
[
6.62024615,
4.22297679,
5.2300419
],
[
10.14460577,
7.42873912,
3.66998197
],
[
8.39931005,
10.55382429,
4.10352718
],
[
1.31154872,
0.83951986,
10.0530596
],
[
3.34945254,
10.78768481,
10.26158645
],
[
9.75833957,
6.38557682,
8.89908907
],
[
9.79858904,
4.79853204,
6.16588243
],
[
8.45047419,
6.97612186,
1.4108979
],
[
6.13206349,
9.69259169,
1.11531569
],
[
6.11506339,
5.75297807,
2.67244818
],
[
5.24254044,
8.22784817,
3.69816864
],
[
2.05917493,
8.84452776,
5.26012039
],
[
9.87433321,
0.95568424,
10.07883535
],
[
6.79683737,
6.05934794,
10.87951999
],
[
4.57870476,
8.78077944,
6.57155469
],
[
0.22208209,
10.66965966,
8.25787681
],
[
4.87200294,
4.19619747,
9.58064405
],
[
1.84450429,
1.29121275,
3.96017222
],
[
1.50196392,
2.82994571,
7.84883911
],
[
0.23547475,
6.37243227,
0.41670928
],
[
3.48496813,
11.15580232,
1.49917096
],
[
5.84474914,
0.72203592,
2.76510499
],
[
4.24935947,
1.72364653,
5.08432133
],
[
6.65886836,
6.90558396,
8.29410305
],
[
7.11702828,
0.71886025,
9.7902156
],
[
3.623166,
6.63720547,
4.85669422
],
[
0.42560717,
1.05226322,
6.25377335
],
[
1.5777593,
7.28583372,
2.84619705
],
[
8.7342543,
4.58847978,
3.00990849
],
[
10.59214287,
3.25656528,
9.75017334
],
[
2.85815969,
2.43358385,
1.77365631
],
[
7.84583451,
3.04913763,
11.26695439
],
[
11.13748402,
2.2127087,
1.44305264
],
[
3.73464799,
10.49453641,
4.02433464
],
[
7.92442455,
1.99229104,
5.45211833
],
[
5.34963268,
8.22739771,
10.47304187
],
[
6.73361327,
2.67766929,
7.98923468
],
[
3.90072278,
3.36033344,
7.09232238
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3712"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9726275865927562046237083
|
9726275865927562046237083053443879341836560978841839089856444494769297645161762028396291809053254948243277825331263169723592677987518567441464833081655217
| 2025-04-16T20:56:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.085798
|
[
[
0.89794758,
0.31524922,
0.09751476
],
[
-0.75068501,
-0.13517597,
0.38627049
],
[
0.28714226,
0.11072918,
-0.36396125
],
[
0.42888924,
0.43076401,
-0.67187598
],
[
-0.12901775,
-1.84133883,
-0.21420761
],
[
0.34290306,
-0.48744937,
-0.01651115
],
[
-0.54181418,
-0.25822872,
-1.03752953
],
[
0.20904667,
0.18466545,
-1.36477411
],
[
0.20326522,
1.65223516,
-0.59496515
],
[
-0.16276179,
-0.66735403,
0.02158184
],
[
0.99291556,
-0.71334387,
-0.58172376
],
[
-0.96510341,
-0.81023764,
-0.13212607
],
[
-0.40678383,
-0.22224754,
1.05501212
],
[
0.46631753,
1.24624197,
0.35646156
],
[
-0.95861326,
0.267262,
0.23276278
],
[
1.01275722,
0.98410148,
0.83655454
],
[
-1.04946966,
-0.67892671,
0.19725135
],
[
-1.39497151,
1.00658274,
-0.69830194
],
[
1.27977091,
-0.29371093,
-0.69659439
],
[
0.32721317,
-0.66152551,
-0.84017769
],
[
-0.26328919,
0.48430058,
-1.14434132
],
[
0.48114746,
-0.43321189,
-1.03802772
],
[
0.75176687,
0.46254146,
-0.07758415
],
[
0.06024214,
-0.06997253,
0.1156679
],
[
-1.22276177,
0.24394818,
0.43377585
],
[
-0.03899493,
0.03965567,
0.3400961
],
[
-0.5042369,
1.8090366,
0.81763492
],
[
1.54173428,
-0.01515882,
-0.32358969
],
[
-0.64629666,
0.0144475,
0.10824499
],
[
-0.20686248,
-0.12575999,
0.31338932
],
[
0.51641043,
-1.39410685,
-1.11321783
],
[
0.18447801,
1.03795837,
0.66815353
],
[
0.11041479,
-0.80965589,
0.31712521
],
[
1.33473469,
0.26595029,
0.60172536
],
[
-0.05750512,
0.2383252,
0.45108643
],
[
-0.21468262,
-0.31155241,
-0.09346176
],
[
-0.47813531,
0.4490362,
0.63261357
],
[
-1.0032726,
-0.26332027,
-1.40212559
],
[
-0.34859217,
-0.09099367,
-0.68197395
],
[
0.6810036,
-2.06108608,
1.23433763
],
[
-1.15189678,
0.79436444,
-0.54975439
],
[
0.20098295,
0.41403439,
0.07246852
],
[
-0.44766457,
0.15871008,
0.12314881
],
[
-0.47703695,
0.32543155,
0.57904795
],
[
0.23593409,
0.42153701,
-0.55540356
],
[
0.98191941,
0.14050122,
-0.49115773
],
[
-0.13840552,
-0.50909855,
0.37005493
],
[
-0.30579039,
0.11559061,
-0.41933895
],
[
-0.44224835,
-0.50845201,
0.15428556
],
[
0.59295667,
-1.94267027,
0.15995386
],
[
0.22953558,
-0.04731314,
-0.34118436
],
[
-0.169326,
-0.82333302,
-0.03373507
],
[
-0.191459,
-0.81593213,
-0.08443591
],
[
-0.45193694,
0.44784749,
-0.4058975
],
[
0.62668327,
-0.32067509,
-0.56621973
],
[
-0.54195022,
-0.1182372,
0.85166948
],
[
-0.32988733,
0.01910252,
0.35579088
],
[
-1.65579703,
-0.39908188,
-0.08476411
],
[
0.57657705,
-0.29141436,
0.07579698
],
[
-0.40537741,
0.97934789,
0.72596867
],
[
0.37849259,
-0.08739326,
-0.04992635
],
[
-0.2596128,
0.32973992,
0.46996029
],
[
-0.13412273,
-0.44483351,
-0.13989823
],
[
-0.3755833,
0.18261142,
-0.81202151
],
[
-1.07683749,
-0.53832802,
-0.49143681
],
[
-0.42095025,
0.52339447,
-0.21389778
],
[
-0.08060075,
-0.27572829,
-0.21761578
],
[
0.52645109,
-0.46950915,
-0.23477726
],
[
-0.83859706,
0.85890463,
-0.24072342
],
[
-0.71642421,
1.38201907,
-0.41033136
],
[
0.1784442,
0.11313308,
0.32818322
],
[
0.6189714,
0.22048797,
0.8092419
],
[
0.39239175,
0.99992211,
-0.22593079
],
[
0.06423777,
0.17767442,
-0.83162165
],
[
0.18222305,
-0.54629687,
0.05261471
],
[
0.1357194,
0.84687067,
0.20815448
],
[
-0.22003969,
-0.22308262,
0.29748732
],
[
0.45198602,
0.34075612,
1.04946394
],
[
0.27398255,
0.26313797,
1.03985794
],
[
0.29418763,
-0.34977189,
0.02919483
],
[
-0.37964146,
-0.12673735,
0.26751274
],
[
-0.1325125,
0.00496694,
0.19044741
],
[
-0.19910145,
-0.07720535,
0.97770733
],
[
0.36103746,
0.1611582,
0.14326776
],
[
0.45220815,
-0.10545506,
0.7260479
],
[
-0.02266146,
0.28317503,
0.09632118
],
[
-0.04703722,
0.52598973,
-0.71716486
],
[
-0.14263349,
-0.20797171,
0.39709393
],
[
0.42186149,
0.27032033,
0.06750125
],
[
0.11175757,
-0.06209535,
0.03034295
],
[
0.70789189,
-0.19456523,
0.85692772
],
[
0.46255513,
0.57803496,
0.15298848
],
[
0.12034602,
-0.44690483,
0.02001535
],
[
0.61848789,
0.13599521,
0.16818132
],
[
0.12176094,
-0.49496565,
-0.06336598
],
[
0.66299326,
-0.56093566,
0.06167645
]
] |
[
[
0.029894852570051936,
-0.007896709099201956,
0.005539433564801647
],
[
-0.007896709099201956,
0.02448839759027896,
0.004626794464332256
],
[
0.005539433564801647,
0.004626794464332256,
0.029147682411369766
]
] | true
| null | null | null | null | null | 2.497085
| 0.941697
| null |
CO_5695547094531785983034302
|
5695547094531785983034302899755068905877076267321883744344230932864324687128087516012826595218157505383660973694472267095924911963417869930101924819123897
|
8028784658993719728204011583837892805911047901693803245032247698873706833804747010424186799377780473200984099086796607404714419316434089946502380195052242
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20049921,
1.58375411,
8.67626308
],
[
1.17953929,
10.33254127,
6.45040281
],
[
1.88473134,
5.6535573,
4.17659633
],
[
2.34379739,
7.03843212,
1.00575338
],
[
10.90730583,
5.45393831,
10.21840737
],
[
9.1977255,
8.64688737,
4.90646052
],
[
7.56478109,
0.1997478,
7.81040565
],
[
5.74464711,
2.56117182,
6.26205571
],
[
9.65348672,
2.45596663,
0.1928378
],
[
9.81043409,
0.66474907,
5.44681848
],
[
1.41732629,
10.08467788,
9.76268184
],
[
5.98758226,
6.51841796,
4.456297
],
[
4.64690594,
10.13618814,
5.87112773
],
[
6.1583527,
2.93598612,
10.01077409
],
[
5.27095801,
6.48792844,
9.5121116
],
[
10.84110726,
5.85015356,
7.0439342
],
[
7.46041825,
5.01414586,
1.18078633
],
[
3.98142804,
0.91855945,
3.02468801
],
[
8.27337869,
7.84728855,
8.23289265
],
[
10.33555165,
6.21444825,
2.14578584
],
[
2.42323193,
2.01177356,
5.92809645
],
[
4.21934148,
9.63414605,
0.34584486
],
[
0.47414602,
2.76718192,
3.36482934
],
[
9.18341027,
10.52023851,
10.83407479
],
[
2.79258776,
7.55331944,
6.98047671
],
[
2.96404364,
1.26414566,
11.09311274
],
[
2.84800898,
4.10539633,
8.53336765
],
[
3.66209524,
4.17099851,
0.74988203
],
[
7.24109717,
8.13118705,
0.39495597
],
[
7.49868743,
11.07167303,
2.29133307
],
[
3.37884117,
8.47161219,
3.74125289
],
[
8.46598412,
3.70446901,
4.81871405
],
[
0.91849397,
5.46685116,
8.60746144
],
[
7.60394474,
7.49006338,
4.78227436
],
[
5.93992008,
0.18291912,
6.47156709
],
[
10.68890143,
10.11110282,
5.49485113
],
[
3.91709058,
8.15538425,
1.78213602
],
[
0.12399117,
4.937985,
3.36296495
],
[
10.12962844,
2.35410853,
4.39119978
],
[
3.55552586,
6.20206324,
8.11758773
],
[
9.85316485,
7.53341602,
6.67832211
],
[
7.975184,
9.5635021,
7.22222633
],
[
1.22447217,
6.31972131,
5.9996752
],
[
8.41300408,
8.58604066,
10.09190999
],
[
9.42828493,
0.88962106,
7.44464344
],
[
1.47845715,
8.78197301,
8.02122809
],
[
3.55134865,
6.03989363,
11.03568539
],
[
2.97753985,
0.03522335,
6.52333147
],
[
9.77004616,
4.81726625,
0.54875474
],
[
1.74423255,
3.80211977,
4.87673586
],
[
2.5980937,
3.37767887,
10.42401278
],
[
4.81055677,
1.8371368,
10.67566829
],
[
8.65774992,
0.90932054,
1.12593918
],
[
5.6454297,
3.99434532,
0.94793188
],
[
8.52666486,
9.61871542,
1.20356043
],
[
10.98800792,
9.78450732,
10.50025443
],
[
2.73868459,
5.21796687,
2.13169709
],
[
2.51361263,
8.68989435,
11.06116216
],
[
6.43482581,
4.3937146,
5.35543692
],
[
10.16138744,
7.55922349,
3.55632425
],
[
8.47450156,
10.6358959,
4.12021663
],
[
1.24835079,
0.8710415,
10.07644413
],
[
3.43572922,
10.85534364,
10.11992287
],
[
9.71675003,
6.30097249,
8.95135727
],
[
9.82656227,
4.54169429,
6.09714956
],
[
8.49959006,
6.827684,
1.42874477
],
[
6.12444732,
9.78172512,
1.30519149
],
[
6.13168531,
6.25813274,
2.58787886
],
[
5.26438608,
8.47318076,
4.67094566
],
[
2.33264288,
8.84379225,
5.45386954
],
[
9.89752072,
1.00104459,
10.13187068
],
[
6.76183948,
6.13618247,
10.85213896
],
[
4.35619815,
8.70658413,
7.22973205
],
[
0.41231964,
10.98114562,
8.1883631
],
[
4.96419954,
4.40747128,
9.36552386
],
[
1.88593839,
1.34419868,
3.82628332
],
[
1.50993891,
2.71069131,
7.73577619
],
[
0.32590179,
6.56588255,
0.44828802
],
[
3.31157263,
11.19090387,
1.27734209
],
[
5.91655323,
0.89548104,
2.66896287
],
[
4.38340947,
1.90608958,
4.86329425
],
[
6.64788006,
6.84078493,
8.08352895
],
[
7.61176576,
11.10654233,
9.63137518
],
[
3.68767,
6.51679251,
4.7202095
],
[
0.43554862,
1.02845746,
5.92437979
],
[
1.69240983,
7.40958493,
2.98610613
],
[
8.4128841,
4.32955184,
2.97036813
],
[
10.7243789,
3.3998295,
9.75580968
],
[
3.12492598,
2.35616711,
1.59012811
],
[
7.82300898,
3.31025546,
11.11095599
],
[
11.08800356,
2.5126503,
1.53634605
],
[
3.76043484,
10.43995278,
3.94275213
],
[
7.72365833,
2.01687333,
5.54295538
],
[
5.37351923,
8.27975224,
10.53283244
],
[
6.57131563,
2.23604157,
8.14627495
],
[
3.86840195,
3.24898933,
7.00455427
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4202"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9731927638272580874238352
|
9731927638272580874238352216651609874408623849974465575788716435592565581687173906368875262132372818405672533460833362533943271540129830808904362948364684
| 2025-04-16T16:29:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.236292
|
[
[
-0.54874858,
2.49433179,
0.1717506
],
[
-0.22508308,
-1.7819407,
0.25360318
],
[
0.73765687,
-0.07598781,
-0.26327976
],
[
0.81942095,
-0.09270198,
-1.59807564
],
[
-0.77721797,
-0.20136167,
1.24848732
],
[
-0.06900487,
-0.48946164,
-0.85110996
],
[
-1.02723386,
-0.57078908,
-0.96188404
],
[
1.42849896,
0.27677813,
0.5470532
],
[
-0.59903688,
0.68300415,
-0.09339715
],
[
-1.00801406,
-1.49919019,
1.4046888
],
[
-1.32570273,
-0.98635446,
0.17850877
],
[
-1.47939558,
-0.33734785,
-1.24043971
],
[
0.40418339,
0.69168907,
0.62528874
],
[
-0.11198575,
-1.03295303,
-0.12115252
],
[
-1.2002415,
0.127094,
-0.04123435
],
[
-2.42910681,
0.02559394,
-0.08810109
],
[
1.39466948,
0.38087883,
0.16680495
],
[
-0.76627153,
-0.63726549,
-0.89390164
],
[
-1.35651884,
-1.29245886,
0.76218758
],
[
-0.33188698,
-0.18028011,
-0.50033688
],
[
0.43013855,
1.58477934,
-0.69934262
],
[
-0.12885033,
0.15469584,
0.11800085
],
[
0.02285085,
0.33656486,
-0.39069182
],
[
0.36593539,
0.413063,
-0.53284448
],
[
-0.23273621,
0.16076952,
0.15589401
],
[
-0.63987062,
0.0230884,
-0.42494964
],
[
1.05613568,
-0.28674868,
0.59877226
],
[
-0.00401009,
0.39827478,
-0.70714952
],
[
-1.17096168,
0.11592359,
-0.13917122
],
[
-0.32757354,
0.87156838,
0.98714504
],
[
0.68006934,
-0.06659955,
-0.78002521
],
[
0.04585555,
0.38562136,
-0.42813521
],
[
0.57228095,
-0.5847888,
0.023978
],
[
1.54476094,
1.34223058,
0.1486488
],
[
-0.51511556,
0.20878468,
-0.26015256
],
[
0.4592893,
-0.04333529,
-0.11401154
],
[
-0.35352723,
0.48627024,
-0.22794862
],
[
-0.0774297,
-0.41117981,
0.24883625
],
[
-0.81185412,
0.01295216,
-0.38952752
],
[
-0.01873539,
0.29908431,
-0.07302541
],
[
0.61582527,
-0.64018894,
1.14863363
],
[
0.08815889,
0.08516724,
0.24524107
],
[
0.74592444,
0.25358103,
-0.46908784
],
[
0.19365889,
-0.06344508,
-0.32524768
],
[
0.82949349,
0.63132145,
-0.36184065
],
[
0.22162667,
0.42844112,
-0.02464912
],
[
-0.28590825,
0.45141876,
0.75073259
],
[
0.29385738,
-0.24952634,
-0.1329562
],
[
0.03883043,
0.53135124,
0.60517045
],
[
-0.36023984,
1.75194413,
0.10680909
],
[
0.32931994,
0.43079386,
-0.41473476
],
[
0.33429905,
-0.12550876,
0.38724763
],
[
-0.19159336,
-0.80780954,
0.00275049
],
[
-0.40163288,
-0.95076852,
-0.16710375
],
[
1.51709748,
0.63669917,
0.06359389
],
[
0.60004384,
-0.37920831,
-0.34821657
],
[
-0.49343892,
0.0267959,
-0.04458494
],
[
-0.30590478,
0.51180197,
0.83469063
],
[
-1.08153749,
-0.17975057,
-0.34878046
],
[
-0.22515921,
0.55716814,
0.15577371
],
[
-0.46294253,
-0.15154196,
-0.51119402
],
[
-0.17058905,
-0.00580186,
0.12472559
],
[
0.94148914,
0.19843692,
-0.118072
],
[
0.65697147,
-0.02659572,
-0.36399409
],
[
0.48073475,
0.49186286,
0.35728422
],
[
1.65362333,
-1.54152276,
1.0095809
],
[
-0.30018958,
-0.07536474,
0.34811608
],
[
-0.1845178,
0.67864141,
0.9206533
],
[
1.12910779,
-0.14499584,
0.19740839
],
[
0.15512041,
0.21966641,
0.78031264
],
[
0.63541843,
-0.50594742,
0.26793836
],
[
0.32901282,
-0.07661033,
-0.11382953
],
[
0.23851539,
0.92878234,
-0.05739343
],
[
-0.1111846,
-0.77469044,
-0.37795028
],
[
0.03687987,
-0.48466722,
-0.03205682
],
[
0.71016273,
-1.36148864,
-0.10829813
],
[
-1.0295824,
-0.34936203,
0.28873576
],
[
-0.18929484,
0.36395166,
-0.2084978
],
[
0.83614845,
-0.93757036,
0.77983844
],
[
0.21952012,
-0.66329287,
0.53358385
],
[
-0.33121546,
-0.06118249,
-0.5564066
],
[
0.57695607,
0.6409576,
-0.16041818
],
[
-0.77194851,
0.25743469,
-0.10310091
],
[
-0.8824519,
-0.44633631,
0.35122738
],
[
-0.7523635,
-0.63454483,
0.80935464
],
[
-0.62203637,
-0.75194918,
0.15344613
],
[
0.52434878,
0.24660856,
0.10855786
],
[
0.88491986,
-0.33595553,
-0.28627243
],
[
0.703944,
0.5563283,
-0.50400902
],
[
-0.83648115,
1.06795051,
0.153914
],
[
0.26996505,
0.23971011,
-0.27826034
],
[
0.29594935,
0.20657559,
-0.29360528
],
[
0.34686732,
-0.60967354,
-0.20699656
],
[
0.0080688,
0.61093669,
0.15458277
],
[
-0.25558877,
0.02384141,
-0.50587469
],
[
0.39177211,
-0.54634785,
-0.01144104
]
] |
[
[
0.03492368289712095,
-0.000705021634528647,
0.004149822718471664
],
[
-0.000705021634528647,
0.04089724266933954,
0.004620151594962033
],
[
0.004149822718471664,
0.004620151594962033,
0.03338549313201912
]
] | true
| null | null | null | null | null | 2.559749
| 1.004082
| null |
CO_1050132167300442675065298
|
10501321673004426750652980616798413835899634054442417397872389980770067750643696081497475791010957831094041980130511355289913784381381570992317487138604907
|
13393750344569605280924955174770264196817481011555933086839007343608140018143899925156622978083076765766818645326864129468925994789629704210457062143274393
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05611379,
1.4047915,
8.28226299
],
[
1.08403026,
10.40722601,
6.2087061
],
[
1.99383401,
5.59960325,
3.96802247
],
[
2.12352893,
7.25846345,
0.79879488
],
[
11.17055113,
5.00750652,
10.10295619
],
[
9.15144961,
8.60246805,
4.71655005
],
[
7.88618595,
0.49034762,
8.3498867
],
[
5.65201727,
2.62078497,
6.73514887
],
[
9.83898399,
2.26439751,
0.05765847
],
[
9.80580393,
0.86087017,
5.06017998
],
[
1.37937795,
9.90430554,
9.61583964
],
[
5.82647253,
6.38635165,
4.47340882
],
[
4.6502068,
10.61470408,
6.04917865
],
[
5.90531533,
2.39626533,
10.60403471
],
[
5.26304919,
6.42194479,
9.70044375
],
[
10.90249462,
6.06289817,
6.89811246
],
[
7.15353979,
4.65906561,
1.35871308
],
[
4.20439633,
1.13260016,
3.17648904
],
[
8.50459874,
7.96228043,
8.33392415
],
[
10.15740794,
5.82327873,
2.10261594
],
[
2.48567872,
2.02577156,
5.99745721
],
[
4.64566275,
10.1203637,
0.13069272
],
[
1.04744035,
2.68638489,
3.02461198
],
[
9.3196999,
10.28399517,
11.27918113
],
[
2.88928639,
7.5485821,
6.64710217
],
[
2.30254196,
1.25399177,
0.18823143
],
[
2.69952048,
4.37195756,
8.59286886
],
[
3.48430886,
4.23074513,
0.56360461
],
[
7.15009935,
8.03390393,
0.52842828
],
[
7.50589801,
11.0533442,
2.30307479
],
[
3.42567674,
8.63427769,
3.43605574
],
[
8.27235337,
4.06657075,
4.7693487
],
[
0.80906693,
5.29591667,
8.2778746
],
[
7.36005735,
7.41338011,
4.87518427
],
[
6.14993167,
0.36132159,
6.97125751
],
[
10.57248916,
10.16287184,
5.31516649
],
[
3.4069644,
8.82641623,
1.39434225
],
[
0.37337556,
4.78470659,
3.01040518
],
[
10.82683667,
1.87226827,
3.83698624
],
[
3.49020204,
6.24059232,
8.06400927
],
[
9.56782421,
7.77478497,
6.4710491
],
[
8.07930405,
9.87351941,
7.97292126
],
[
1.16347818,
6.42206568,
5.80579825
],
[
8.37808776,
8.66057732,
10.37359175
],
[
9.38011893,
1.0314122,
7.22752369
],
[
1.64633118,
8.83455379,
7.62392169
],
[
3.49970924,
6.16065736,
11.13902246
],
[
2.92852617,
0.07783141,
6.70768479
],
[
9.97478815,
4.28334687,
0.31965309
],
[
2.12571384,
3.60984018,
4.69469365
],
[
1.70561453,
4.14213705,
10.49169937
],
[
3.72331436,
2.32536262,
10.66780116
],
[
8.98595342,
0.60732138,
1.25659632
],
[
5.4162143,
3.81064469,
0.8755075
],
[
8.43259129,
9.30924533,
1.53757973
],
[
11.16425224,
10.03649546,
11.01649619
],
[
3.07413402,
5.19217583,
2.28621766
],
[
1.78470942,
8.10414998,
10.33267383
],
[
6.70617978,
4.2137661,
6.04617972
],
[
10.03256591,
7.28169979,
3.53083027
],
[
8.44280533,
10.67243698,
4.10765386
],
[
1.02095231,
0.93171125,
9.93511954
],
[
2.92354366,
10.73135586,
10.4761797
],
[
9.89801979,
6.44398983,
8.85828252
],
[
9.77782549,
4.75001097,
5.88647871
],
[
8.19339478,
6.59546752,
1.36906149
],
[
6.14276414,
9.76540943,
1.42484027
],
[
6.44222333,
4.87873654,
3.26900706
],
[
5.09454398,
7.62611509,
3.14541321
],
[
2.17953589,
9.13319623,
5.0156289
],
[
9.0099468,
0.63625219,
10.01292421
],
[
6.36044855,
6.05150393,
11.3061407
],
[
4.53546802,
8.70176726,
6.53799293
],
[
0.23817368,
10.78384193,
8.07719494
],
[
4.59910282,
4.4636773,
9.65619743
],
[
2.20505604,
1.31837682,
4.01873444
],
[
1.6820417,
2.69991838,
7.79704935
],
[
0.25541272,
6.24949237,
0.58215483
],
[
3.56442805,
0.24983768,
1.41156917
],
[
6.07401314,
1.19213695,
2.51238836
],
[
4.59650179,
1.67480552,
5.2638707
],
[
6.83260579,
6.87858212,
8.50896662
],
[
5.98360468,
0.37953589,
10.77209126
],
[
3.7492656,
6.57206395,
4.95347487
],
[
0.56630682,
1.15275374,
6.09334793
],
[
1.88405168,
7.45791113,
2.90027367
],
[
8.82431471,
4.36011682,
2.76529714
],
[
10.41797504,
3.01476468,
9.53310775
],
[
2.74849179,
2.56705435,
1.83037374
],
[
7.75639065,
2.82487687,
0.18218541
],
[
0.29716529,
1.92404363,
1.13338881
],
[
4.34917621,
10.5448523,
4.05211481
],
[
8.24685938,
2.17847624,
4.99828279
],
[
5.3692174,
8.36510534,
10.58516398
],
[
6.59234283,
2.28883808,
8.67682582
],
[
3.90035638,
3.42412176,
7.10259296
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_216"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9740012907629923012949843
|
9740012907629923012949843937855167728241393360296053110370108318497857114147029243790634647805744428972249227064781555748858426266830705122230187779764341
| 2025-04-16T18:22:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.219252
|
[
[
0.1712662,
-0.09168438,
0.44244128
],
[
0.92388242,
-0.12109147,
-0.07713209
],
[
0.30611377,
0.34891518,
0.53659573
],
[
-0.13607136,
0.24603719,
-0.29542907
],
[
0.55181385,
-0.40157968,
-0.81127127
],
[
0.52847066,
1.45315159,
-0.42495251
],
[
0.24990882,
0.40816334,
0.05441953
],
[
-0.54701318,
-0.88597031,
-0.85428437
],
[
0.29163647,
-0.39770594,
-0.51925463
],
[
1.08889789,
-1.74836827,
-1.29898009
],
[
-1.03954763,
-0.83259627,
-1.23692801
],
[
-0.39420398,
0.61065074,
-0.65475715
],
[
-0.78211242,
-0.20589848,
-0.35410031
],
[
-0.52075494,
0.32097754,
0.50847654
],
[
0.31206636,
-0.37138302,
0.65489506
],
[
1.6702817,
0.88750079,
-0.01102342
],
[
0.43557356,
-0.30805704,
0.16952082
],
[
0.43475852,
0.93470904,
0.38396892
],
[
-0.26399374,
0.80975309,
-0.00571159
],
[
0.46835809,
0.5313217,
-0.54738365
],
[
-0.75252348,
-0.53074119,
0.10675881
],
[
-0.05840764,
0.70909755,
0.14202397
],
[
-0.50485409,
-0.38847902,
0.81428863
],
[
0.10532587,
0.27654666,
-0.55705185
],
[
-0.10162692,
0.35382627,
-0.06557196
],
[
1.16051506,
0.82698222,
0.77587941
],
[
-1.16120392,
-0.10037329,
0.31445265
],
[
0.25139138,
-0.75817935,
0.35826327
],
[
0.50116998,
-0.43639081,
-0.99763396
],
[
0.22655073,
0.37077715,
1.20871272
],
[
-1.6608246,
-1.37021893,
-0.49476569
],
[
0.63059496,
0.39483185,
0.34965929
],
[
-0.82716694,
0.01660661,
-0.16647596
],
[
-1.17127067,
-0.54428726,
0.40910623
],
[
1.09784684,
-0.01364547,
0.90269977
],
[
-0.31354424,
0.7539643,
-0.34606648
],
[
-0.48299051,
0.27459354,
-0.36536058
],
[
-0.92580894,
-0.49005375,
0.48935469
],
[
1.00837441,
0.14305917,
-0.45097757
],
[
0.55167002,
0.03978098,
0.15119352
],
[
0.22290659,
-0.80192179,
0.26387655
],
[
-0.07658792,
-0.34798838,
0.44272386
],
[
-0.51188447,
-0.1014634,
0.20069104
],
[
0.1619493,
0.13365327,
-0.22496023
],
[
0.09050349,
-0.45706101,
1.18187747
],
[
0.07501339,
-0.34667917,
0.91643356
],
[
0.02307519,
0.30949589,
-0.33616475
],
[
0.80918627,
-0.15476049,
-0.24979906
],
[
-0.31827925,
0.31269416,
0.38873299
],
[
-0.21519034,
0.156429,
-0.29733768
],
[
-0.43739254,
-0.42091614,
0.15237646
],
[
0.38093178,
-0.33684174,
0.08169933
],
[
-0.35839251,
0.5473731,
0.54206105
],
[
-0.76093966,
-0.46017933,
0.18267457
],
[
-0.6419817,
-0.29312986,
-0.1468075
],
[
0.30608629,
0.23686578,
-0.1944448
],
[
0.18528083,
-0.09527244,
-0.06111524
],
[
0.58639578,
0.79893842,
0.27460997
],
[
0.00192715,
0.47894767,
-0.57553291
],
[
0.48121445,
-0.42756292,
0.34999851
],
[
-0.05577225,
-0.08410071,
-0.89051943
],
[
-0.37903078,
-0.88074604,
-0.80623022
],
[
-0.12585014,
0.92556671,
0.22838046
],
[
-0.1566234,
0.89034341,
0.42713152
],
[
-0.24445884,
-1.0016857,
-0.71351171
],
[
-0.17147732,
-0.5993881,
0.10654822
],
[
0.62120483,
0.57577816,
0.46308955
],
[
0.3663128,
-0.57258994,
-0.3187574
],
[
2.00008199,
-0.30101683,
0.55212164
],
[
0.3029588,
-0.05853157,
-0.47047382
],
[
-0.34096221,
-1.30667844,
-0.04826603
],
[
0.54810896,
0.77732552,
-0.07075099
],
[
-0.07320354,
-0.30762928,
0.31572606
],
[
-0.38363367,
1.10384826,
1.8519143
],
[
0.40022214,
0.46294702,
-0.32337299
],
[
0.3734708,
0.70206714,
-0.49372715
],
[
0.70129192,
-0.59591048,
0.22231883
],
[
-0.63635956,
-0.48948324,
0.72009801
],
[
-0.50108129,
0.0424089,
-0.13724241
],
[
-0.11992822,
-0.72346226,
-0.07478066
],
[
-1.15097568,
-0.52627027,
-0.07565783
],
[
-0.97600426,
-0.15499679,
-0.29851886
],
[
-0.06849352,
-0.36297583,
-0.54237644
],
[
0.21417119,
-0.10491685,
-0.18798303
],
[
-0.92541168,
0.66007982,
0.13424821
],
[
0.01593734,
0.49281675,
-0.50155938
],
[
-0.15862112,
0.51043156,
-0.41841735
],
[
0.31306274,
0.96277786,
-0.37262951
],
[
-0.42389372,
-0.76497364,
-0.42281768
],
[
0.19635742,
0.2857572,
-0.11244116
],
[
-0.01072653,
-0.37884853,
-0.58840976
],
[
0.1225374,
0.82679855,
0.24479362
],
[
-1.00135499,
0.21047219,
0.45200301
],
[
0.58085791,
0.15022756,
-0.32568961
],
[
-0.43516477,
0.20749188,
0.58868607
],
[
0.12979369,
0.018849,
0.78768929
]
] |
[
[
0.02232677137813844,
-0.007086703208994922,
0.00010244748167529872
],
[
-0.007086703208994922,
0.022466938178155697,
0.005243716804333986
],
[
0.00010244748167529872,
0.005243716804333986,
0.02559975544364154
]
] | true
| null | null | null | null | null | 2.435126
| 0.92397
| null |
CO_9737888170973455026736310
|
9737888170973455026736310316584108231922848177037914934918701860481214651063445319512611523124896790142712613578255447992318169741184154159162234624025591
|
9184212116136179157643435144656368379075471514819865335881537952042168587951729082329019707784969942715320901595887772783261123943610856372063947080865528
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29962564,
1.53313956,
8.5560945
],
[
0.90654344,
10.34058707,
6.39619329
],
[
1.98849632,
5.68306522,
4.10884063
],
[
2.2290833,
6.95134401,
1.10616923
],
[
10.95472601,
5.23226907,
10.26781872
],
[
9.12541204,
8.58144754,
4.83173397
],
[
7.51273857,
0.33726986,
7.87880996
],
[
5.82958634,
2.7261694,
6.24190077
],
[
9.68518227,
2.4535855,
0.21696192
],
[
9.71227882,
0.91035606,
5.46358508
],
[
1.4116137,
9.97322909,
9.77311727
],
[
5.97310536,
6.47559452,
4.69957057
],
[
4.39614287,
10.62553661,
6.05204287
],
[
6.36898027,
2.55049735,
9.92371329
],
[
5.22232501,
6.36041479,
9.5049239
],
[
10.84914014,
5.99171369,
7.12923836
],
[
7.163572,
4.96554719,
1.32793431
],
[
4.01300803,
0.97931304,
2.89164293
],
[
8.44473985,
7.88896498,
8.26661857
],
[
10.08341079,
5.94864656,
2.16783371
],
[
2.52409247,
2.17204071,
5.88212804
],
[
4.09143028,
9.36409214,
0.1904135
],
[
0.69784982,
2.83033058,
3.26750974
],
[
9.30705284,
10.49249471,
10.99413902
],
[
2.8327781,
7.5892468,
6.83102055
],
[
2.98210521,
1.17683492,
11.02997213
],
[
2.941956,
4.19914429,
8.57478327
],
[
3.73343742,
4.2216765,
0.63977114
],
[
7.15191264,
8.11444571,
0.39902033
],
[
7.39663593,
10.88010607,
2.21208286
],
[
3.52035712,
8.62041667,
3.7577205
],
[
8.57760105,
3.84966763,
4.82572738
],
[
1.07539567,
5.34388667,
8.7605529
],
[
7.6985048,
7.31973423,
5.18111354
],
[
5.82392304,
0.49818608,
6.64499238
],
[
10.47357277,
10.13186275,
5.47876713
],
[
3.77651011,
8.17993697,
1.79647549
],
[
0.38211087,
4.93781041,
3.0111288
],
[
10.27456263,
2.55911154,
4.41859826
],
[
3.60638988,
6.17942136,
8.13057491
],
[
9.89453607,
7.76654646,
6.72929127
],
[
8.01601502,
9.76774921,
7.48963297
],
[
1.24134845,
6.37824966,
6.00643384
],
[
8.29368997,
8.74693104,
10.12361619
],
[
9.34842768,
1.2506815,
7.33529412
],
[
1.67921271,
8.87235473,
7.89104769
],
[
3.49915205,
6.01392539,
11.09630087
],
[
2.75230996,
0.20554298,
6.68813973
],
[
9.80480987,
4.58443491,
0.50191011
],
[
1.9253982,
3.76889835,
4.82304976
],
[
2.67089501,
3.38038482,
10.40374931
],
[
4.66658764,
1.67450676,
10.23765458
],
[
8.79085322,
0.59131409,
1.07359654
],
[
5.60770513,
3.85768827,
0.96957041
],
[
8.55507801,
9.4424949,
1.24417438
],
[
11.08289586,
9.78560028,
10.91200159
],
[
2.87037861,
5.21113742,
2.20668875
],
[
2.18909531,
8.44766401,
11.00145678
],
[
6.66558486,
4.40522248,
5.5281821
],
[
9.90648104,
7.55046541,
3.38532393
],
[
8.21971253,
10.39594019,
4.09156567
],
[
1.2888076,
0.90136844,
10.066554
],
[
3.31896641,
10.5605861,
10.04527937
],
[
9.78558408,
6.13128051,
8.8850479
],
[
9.66738287,
4.87671648,
6.1582641
],
[
8.39285572,
6.77250965,
1.2850565
],
[
5.99589872,
9.60078074,
1.16763963
],
[
6.19139601,
5.83792761,
2.92070267
],
[
5.32565584,
8.23724785,
4.02607543
],
[
2.20774557,
9.07048501,
5.38756017
],
[
9.94651684,
0.99965139,
10.10324826
],
[
6.4226922,
6.07853352,
11.17584237
],
[
4.47275442,
8.843013,
6.79831316
],
[
0.18109325,
10.76467188,
8.17299309
],
[
5.00371259,
4.2560226,
9.49171829
],
[
1.96263299,
1.32197939,
3.94377281
],
[
1.4768011,
2.88132455,
7.67989885
],
[
0.36217969,
6.42834089,
0.43697444
],
[
3.58107127,
11.1574809,
1.23717917
],
[
5.97782061,
0.948065,
2.51767371
],
[
4.55918961,
1.97285599,
4.81417793
],
[
6.89753918,
6.78468971,
8.41889987
],
[
7.24116979,
0.58323068,
9.7872221
],
[
3.69899151,
6.58649927,
5.04340024
],
[
0.43528963,
1.02328042,
6.12574093
],
[
1.75915267,
7.40976824,
3.13308371
],
[
8.72410959,
4.54573622,
2.9768773
],
[
10.7813977,
3.19770997,
9.88860708
],
[
3.1962318,
2.4210272,
1.59007124
],
[
7.75844674,
3.09582773,
11.28593433
],
[
11.11044752,
2.38201276,
1.65158866
],
[
4.02256089,
10.546502,
4.03478898
],
[
7.95443041,
1.98854209,
5.20068874
],
[
5.26045269,
8.18659897,
10.43001654
],
[
6.89865798,
2.46622814,
7.94625308
],
[
3.98610035,
3.32155782,
6.92666519
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3938"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9742680008241946938401791
|
9742680008241946938401791290039851992767867872909890087340417113762730894519897930429559061713607762698099734893138593626459714011656818187728063776238130
| 2025-04-16T21:13:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.948222
|
[
[
0.35155567,
0.5276546,
-0.0785945
],
[
1.69411977,
-1.31561317,
1.12535986
],
[
-0.83532536,
-0.55702198,
-0.75698159
],
[
-0.32724373,
-0.16134392,
-0.65856388
],
[
-0.5125288,
0.59866312,
0.42521058
],
[
-0.23754163,
-0.06102246,
-0.30457454
],
[
0.49580322,
-0.4296058,
0.28905456
],
[
-0.78847644,
0.90821357,
0.80927614
],
[
-0.25813768,
1.16416072,
0.77730738
],
[
0.42428487,
0.60762177,
-0.40287525
],
[
0.40561786,
-0.72304088,
-0.429149
],
[
0.72937976,
-0.36401719,
0.72545252
],
[
-0.48171004,
-0.53613696,
1.09659861
],
[
-0.05073574,
-0.47313687,
0.38342101
],
[
-0.12952897,
0.36143565,
0.0109419
],
[
-0.74186222,
-0.4499993,
0.19707424
],
[
0.77513458,
-0.18033517,
0.41548463
],
[
0.40342209,
0.20634932,
0.62337052
],
[
0.14559539,
-0.15034762,
-0.23869352
],
[
-0.43442766,
-0.44348938,
-1.22133618
],
[
-0.63974899,
0.56172773,
0.37777684
],
[
0.14058426,
0.03467174,
-0.8040445
],
[
0.03493122,
0.54738904,
0.63400311
],
[
-0.05834514,
0.40474817,
0.31522922
],
[
-0.31809594,
0.77345431,
-0.39905193
],
[
0.0609031,
-0.32102653,
-1.90213515
],
[
0.53255026,
0.25104117,
-1.06061478
],
[
0.09552287,
0.54177329,
-0.52106779
],
[
-1.52240942,
-1.00724237,
2.1299595
],
[
1.90715911,
-1.27419206,
-0.18494974
],
[
0.0449242,
-1.55396357,
-0.32957064
],
[
0.81851299,
0.69459026,
0.43364159
],
[
0.78256357,
-0.45781978,
0.89176552
],
[
1.34609018,
0.98791627,
0.08714916
],
[
0.18553116,
-0.39703112,
0.3233563
],
[
-1.58847039,
-0.00367542,
-0.55056193
],
[
-0.10604889,
-0.09040686,
0.30714381
],
[
-0.03775608,
-0.06513879,
-0.11193772
],
[
-0.38206139,
-0.44113314,
0.1227675
],
[
0.32209372,
-0.24462702,
0.55470387
],
[
-0.13834032,
-0.01264896,
0.79768371
],
[
-0.58093702,
-0.44904755,
0.02520099
],
[
1.06842543,
0.93912996,
-0.31572186
],
[
1.12545045,
0.78679659,
-2.23560373
],
[
0.53994118,
-0.05821431,
-0.7511243
],
[
0.52321903,
-0.32093439,
-0.40099814
],
[
-0.16647204,
0.7068814,
-0.26727364
],
[
1.19807839,
0.43547756,
-0.91296045
],
[
0.4731899,
-0.09622748,
0.24254895
],
[
0.45206024,
-1.19874088,
-0.06618077
],
[
-0.43405347,
-0.65416524,
0.76363376
],
[
-0.73285009,
0.35099054,
0.45832652
],
[
0.0954699,
0.08254797,
-0.8457726
],
[
-0.76361776,
0.03779631,
-0.20343735
],
[
0.24737615,
0.52311034,
0.79792538
],
[
-0.12306209,
0.13378153,
0.33512266
],
[
0.76105936,
-0.63393084,
0.76390703
],
[
0.39045119,
-0.3606051,
-0.46073003
],
[
0.1436508,
-0.22500791,
-0.2440268
],
[
-0.48404652,
-0.34812665,
0.26418452
],
[
0.36062046,
-0.01093074,
-0.18908108
],
[
-0.27973846,
0.16613506,
0.30177562
],
[
0.64140069,
0.26716405,
0.45852484
],
[
-0.79216034,
0.62411426,
0.0739964
],
[
-0.53641747,
-0.0015904,
-0.06443989
],
[
0.72203536,
0.6144314,
0.75593706
],
[
-0.06374941,
-0.04027928,
0.01936144
],
[
-0.32197415,
-0.18353755,
-0.4526457
],
[
-0.85257577,
-0.11893749,
-0.2318671
],
[
0.14147372,
0.5817923,
0.00963949
],
[
0.01490569,
-0.59488665,
0.61868154
],
[
-1.15297189,
0.36836111,
-1.63762236
],
[
0.06846591,
0.29150071,
-0.20120022
],
[
-0.25276072,
-0.01441495,
-0.3370065
],
[
0.86464056,
0.04622998,
0.25164206
],
[
-0.7999554,
0.43835918,
-0.35386583
],
[
-0.1317952,
-0.29988678,
0.32088499
],
[
0.21991707,
0.79758069,
0.35841602
],
[
-0.04955027,
-0.57827515,
0.22722785
],
[
-2.25577359,
1.73227896,
0.67903412
],
[
0.94188104,
0.23815051,
-0.08735213
],
[
0.34160031,
-0.04958905,
-0.79609789
],
[
-0.55963608,
-0.54197782,
0.60154861
],
[
-0.41707641,
0.19949814,
-0.37252525
],
[
-0.38183236,
0.45341902,
-0.28677092
],
[
-0.17222936,
0.86295997,
0.73043937
],
[
0.43394972,
0.02794902,
0.55285838
],
[
0.21527204,
-1.13199566,
-0.3881868
],
[
0.19069083,
-1.01101945,
1.50543207
],
[
0.16982707,
-0.64354525,
-0.61821027
],
[
-0.39136497,
-0.21458749,
-0.84714312
],
[
-0.23922703,
1.2987107,
-0.54487018
],
[
-0.55036808,
-0.82027357,
-0.19633101
],
[
-0.94224805,
-0.27576294,
-0.0303501
],
[
0.25852867,
0.13647673,
-0.83620731
],
[
-0.27485012,
0.2150032,
0.04323985
]
] |
[
[
0.020875450169345028,
-0.005150897749262677,
0.0019910261756329833
],
[
-0.005150897749262677,
0.01787840302881044,
0.004475388934598041
],
[
0.0019910261756329833,
0.004475388934598041,
0.019134931131807465
]
] | true
| null | null | null | null | null | 2.924105
| 0.980106
| null |
CO_1584350052572925111682764
|
1584350052572925111682764591269292610013625401196484010737203020777667774349829298281233305751084547021338049137730086081827895041769552160488949440083885
|
3682887956532312187334371560402865832467890839790145270495675015024742362743322140019263243648691023425641273896439877749804880441169486896880015583653461
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00861374,
1.54152139,
8.60113388
],
[
0.93394951,
10.40040007,
6.44570898
],
[
1.99751974,
5.65306049,
4.24364269
],
[
2.24869396,
7.02413389,
1.11586698
],
[
10.88971229,
5.29873048,
10.21590604
],
[
9.12238047,
8.59649183,
4.87747216
],
[
7.57730512,
0.31083711,
7.79705184
],
[
5.85460777,
2.42660428,
6.0800527
],
[
9.71713965,
2.47578281,
0.18319103
],
[
9.68986251,
0.66579218,
5.40708982
],
[
1.38471599,
10.06102541,
9.83326109
],
[
5.84163827,
6.55111923,
4.50563675
],
[
4.53543992,
10.31222116,
5.88950777
],
[
6.2251566,
2.93145384,
9.93658241
],
[
5.23325995,
6.42950398,
9.66499075
],
[
10.86242529,
5.91963532,
7.02363539
],
[
7.33999282,
4.95377329,
1.23068122
],
[
3.89300565,
0.97464628,
2.90328949
],
[
8.40232632,
7.90609402,
8.20386091
],
[
10.17367298,
6.08173491,
2.24222456
],
[
2.52556712,
2.00253273,
5.88850873
],
[
4.22078996,
9.48409554,
0.3547764
],
[
0.55314947,
2.82371854,
3.32586282
],
[
9.23363553,
10.58739307,
10.84939302
],
[
2.71717136,
7.60230468,
7.09641926
],
[
3.19977376,
1.22018462,
11.01577824
],
[
2.8265584,
4.15108093,
8.53121775
],
[
3.7303269,
4.22386764,
0.77030808
],
[
7.32272228,
8.1663423,
0.27338468
],
[
7.45686802,
10.97385539,
2.27838113
],
[
3.33858829,
8.56879764,
3.81599632
],
[
8.50096286,
3.81017565,
4.7666542
],
[
0.87008381,
5.34640047,
8.52842547
],
[
7.54248,
7.26502688,
5.07786734
],
[
5.91924547,
0.30091254,
6.45142202
],
[
10.65847954,
10.11057248,
5.37203528
],
[
3.86198025,
8.1957596,
1.89031556
],
[
0.13424725,
4.89772317,
3.33707908
],
[
10.18597631,
2.30630518,
4.25761905
],
[
3.54515875,
6.13479902,
8.1691245
],
[
9.85264584,
7.60625303,
6.51248592
],
[
8.24488872,
9.7297806,
7.27660886
],
[
1.18515761,
6.23884621,
6.02141196
],
[
8.41109913,
8.61121152,
10.09526354
],
[
9.4004958,
1.06563311,
7.41718185
],
[
1.48948159,
8.75897096,
8.17711897
],
[
3.61460369,
6.05396335,
11.17311523
],
[
2.77876299,
11.32107226,
6.60502966
],
[
9.57763549,
4.73401829,
0.42745694
],
[
1.86554769,
3.77748853,
4.89507013
],
[
2.83894862,
3.41107272,
10.33421929
],
[
5.06714414,
1.46837679,
10.36323654
],
[
8.76738825,
0.78789947,
1.20276147
],
[
5.62987242,
3.86327045,
0.99808825
],
[
8.57349148,
9.53531758,
1.08787098
],
[
10.97885127,
9.76762017,
10.6674138
],
[
2.62517846,
5.16237457,
2.14000255
],
[
2.12686197,
8.76362842,
0.07958557
],
[
6.5368099,
4.29543211,
5.31963022
],
[
10.10539397,
7.68711951,
3.45357712
],
[
8.36638785,
10.56391779,
4.17463031
],
[
1.45192957,
0.90063417,
9.98110097
],
[
3.36115075,
10.57805027,
10.12312018
],
[
9.81124268,
6.28798361,
8.81910572
],
[
9.80838004,
4.58365793,
6.04257907
],
[
8.40729433,
6.78514312,
1.33628907
],
[
6.1253325,
9.70460532,
1.25290198
],
[
6.18955224,
5.98782528,
2.75411612
],
[
5.25218155,
8.62087902,
4.64136681
],
[
2.10013114,
8.83181114,
5.46379343
],
[
10.05045301,
1.08943673,
10.11819919
],
[
6.70272574,
6.10788419,
11.09878748
],
[
4.25949284,
8.83465338,
7.19179992
],
[
0.25582308,
10.90136994,
8.25786763
],
[
4.9679571,
4.38051024,
9.38573567
],
[
2.05371171,
1.41445651,
3.82117143
],
[
1.54909225,
2.75888665,
7.69097643
],
[
0.36125747,
6.19904256,
0.58317075
],
[
3.5729353,
11.24815459,
1.23673267
],
[
5.96381298,
0.67345651,
2.71606877
],
[
4.33714559,
1.76259889,
4.84762367
],
[
6.71355135,
6.98325358,
8.44183031
],
[
7.75702363,
0.01961904,
9.63922463
],
[
3.74297815,
6.52790668,
4.92557438
],
[
0.41405216,
1.00985773,
6.08533351
],
[
1.73868527,
7.32786998,
3.0509328
],
[
8.63245363,
4.5899797,
2.91087099
],
[
10.78716059,
3.39571427,
9.86555621
],
[
3.1867731,
2.3925344,
1.37007481
],
[
7.76226366,
3.20930939,
11.22429852
],
[
11.23465996,
2.52549563,
1.55464622
],
[
3.70828922,
10.4923123,
3.98776908
],
[
7.9036474,
2.02350407,
5.46795953
],
[
5.47126765,
8.32392786,
10.52698424
],
[
6.65482813,
2.24927018,
8.09534001
],
[
4.03773285,
3.0508996,
7.03428199
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4932"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9748507829673530323041148
|
974850782967353032304114800257927417729288012400563333432330048957012336429595438132890434416318164628269862540847710724634057735324278205660714328137191
| 2025-04-16T18:24:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.155047
|
[
[
-0.40107971,
0.65315811,
0.11842379
],
[
-1.40518869,
1.79209439,
-0.06767772
],
[
0.07035427,
-0.64449013,
0.59976315
],
[
-0.40803854,
-0.52879731,
-0.2352867
],
[
-0.11056578,
0.09960355,
-1.53680567
],
[
0.37118779,
0.39306827,
-1.13856023
],
[
1.04773285,
-0.13368774,
-0.76800921
],
[
-0.46731954,
1.10519894,
-0.67864322
],
[
0.17708903,
-0.97747762,
-0.38922292
],
[
-0.25601836,
-0.14169222,
-0.34861409
],
[
-0.25925709,
0.89444493,
0.94755233
],
[
0.00167546,
-0.32139967,
1.1821623
],
[
-0.66824366,
1.516725,
-1.00873697
],
[
0.81725872,
-0.00787461,
1.7547708
],
[
0.2296987,
0.26109669,
0.87608766
],
[
-1.74616711,
-0.19360627,
-1.2832343
],
[
0.21037604,
-0.30084569,
-0.66155506
],
[
0.51640754,
-1.03145822,
-0.32257083
],
[
0.55947364,
0.01318718,
0.46064814
],
[
0.08889786,
1.94302787,
0.59525063
],
[
0.33206154,
-0.48101311,
0.22314384
],
[
-0.77975821,
-0.1224785,
0.17837692
],
[
-0.77238192,
-0.98684405,
-0.740065
],
[
0.01223547,
-0.74812328,
-0.1503743
],
[
1.61700391,
-1.19627028,
0.33700856
],
[
-0.75594266,
-0.27867223,
0.31427063
],
[
-1.1238103,
-0.62713843,
-0.25661181
],
[
0.40892826,
-0.18864585,
0.59446065
],
[
0.03492366,
-0.58953946,
0.52802541
],
[
-0.85776715,
-0.33647201,
-0.95310931
],
[
-0.06908369,
0.99625583,
-0.45359267
],
[
0.33001537,
-0.22563648,
-0.20635616
],
[
1.25931627,
-0.722347,
0.93310717
],
[
-0.0249647,
-0.06082806,
-0.02578643
],
[
0.34167453,
-0.32517809,
0.24278763
],
[
0.25849607,
-0.21725532,
0.13445015
],
[
0.75129311,
0.53306328,
0.39294364
],
[
-0.65028315,
0.62027327,
0.0241847
],
[
0.1815662,
0.38161983,
-0.11788569
],
[
-0.64399437,
-0.30880932,
-0.02370787
],
[
0.13212653,
-0.60138317,
0.54555616
],
[
-0.11448087,
0.37346174,
0.09349938
],
[
-0.81863548,
-0.49115714,
-0.89223279
],
[
-0.4413394,
-0.00827766,
-0.79742427
],
[
-0.06387007,
-0.11925863,
0.61073763
],
[
0.33208816,
0.72226646,
0.19956112
],
[
0.36402092,
0.72090238,
-0.3078795
],
[
1.37311577,
-1.64798256,
-0.71401555
],
[
0.04582423,
-0.07596965,
-0.13538998
],
[
0.09524777,
1.1026996,
-0.2582815
],
[
0.03714368,
-0.45265991,
-0.82823308
],
[
0.1649956,
-0.60526238,
-0.66831627
],
[
0.04907202,
0.9712471,
0.61870415
],
[
0.46539922,
0.91429842,
-1.09746681
],
[
0.15600809,
0.73725324,
-0.17896728
],
[
1.17749451,
0.06101063,
-0.43385245
],
[
0.49962143,
0.12115335,
0.51755123
],
[
0.29542408,
-0.19405864,
0.92458279
],
[
-0.11102812,
-0.53952271,
0.3656338
],
[
-0.03160579,
-0.45902132,
0.31300726
],
[
0.67912421,
-0.19272961,
0.56201582
],
[
0.16127498,
-0.33867623,
-0.30059134
],
[
-0.62283962,
-0.89628232,
-0.1896146
],
[
-0.40871445,
0.19920614,
-0.06084647
],
[
0.42260265,
0.368324,
0.11661094
],
[
-0.68747384,
-0.19361561,
-0.70744044
],
[
0.27252259,
0.32250776,
0.24989962
],
[
-0.41994033,
0.06228011,
0.41806888
],
[
-0.03087029,
-0.13161286,
-0.24006827
],
[
-0.44281128,
0.50896164,
-0.1187308
],
[
-0.41387803,
-0.47421327,
0.70392809
],
[
0.59942348,
-1.23976315,
0.50383612
],
[
0.06632524,
-1.32393828,
0.89544231
],
[
0.38383161,
-0.32387384,
0.00629133
],
[
0.05090987,
0.47463803,
-0.16929194
],
[
0.66816225,
-0.20650019,
-0.09537675
],
[
0.23118931,
-0.00383118,
0.31719995
],
[
0.13868261,
0.1509315,
0.00479613
],
[
-0.34138015,
0.98547957,
0.35107774
],
[
0.09971731,
0.26312315,
0.16739543
],
[
0.37560705,
-0.33995544,
0.12876099
],
[
-0.1779061,
0.31331165,
0.28816305
],
[
-0.30104972,
0.14046314,
-0.78256513
],
[
0.26594624,
-0.01825194,
-0.94314204
],
[
0.24142517,
0.24367694,
0.31847047
],
[
-0.32625894,
0.00005368,
0.01519312
],
[
-0.80664041,
0.09539855,
0.15667075
],
[
-0.79713551,
0.24853464,
1.56677729
],
[
0.28452664,
-0.43739231,
0.39912534
],
[
0.09735421,
-0.05658709,
-0.44306619
],
[
-0.31712436,
0.51705631,
-0.2230353
],
[
-0.4369177,
-0.43638722,
0.4742063
],
[
-0.88088855,
0.93966969,
0.34594547
],
[
0.54859794,
0.31352574,
-0.77300909
],
[
-0.53258182,
-0.40755931,
0.24341739
],
[
0.51645914,
0.73972765,
-0.02286034
]
] |
[
[
0.05736732449266807,
0.0030406013087168372,
-0.004885747138222128
],
[
0.0030406013087168372,
0.041325876560937023,
0.006608976771058373
],
[
-0.004885747138222128,
0.006608976771058373,
0.04245275304668833
]
] | true
| null | null | null | null | null | 2.278319
| 0.935002
| null |
CO_4128478654713498278169972
|
4128478654713498278169972296753891088219561603188122673580478693843774553202758529054937209344038319683629410117341312458330759035955374469952245481386516
|
270975956034924064724690662749024109258956786970740325272268038324552221090393334807634561951541838045325022016302597165684595379142505683499170973960544
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26916626,
1.41426391,
8.33943315
],
[
1.07154397,
10.17258229,
6.36174386
],
[
2.02807645,
5.69870159,
3.9432683
],
[
2.24351421,
7.11876317,
0.78033893
],
[
11.3040044,
5.11982735,
10.28960884
],
[
9.14938253,
8.42356843,
4.81165755
],
[
7.54502383,
0.41994262,
8.52286039
],
[
5.91189633,
2.52721908,
6.41979195
],
[
9.71881337,
2.42479915,
11.27115471
],
[
9.75485845,
0.63150284,
5.37301903
],
[
1.36576844,
9.63186824,
9.6236985
],
[
5.76594259,
6.52013608,
4.34128439
],
[
4.46144459,
10.73286428,
6.11129031
],
[
5.8263794,
2.58128472,
10.23072939
],
[
5.18538399,
6.52359534,
9.62167459
],
[
10.99166839,
6.06774994,
7.10485105
],
[
7.15054857,
4.78894112,
1.28584129
],
[
4.06939408,
1.31117712,
3.08301537
],
[
8.4230722,
7.860019,
8.41869797
],
[
10.17767526,
5.64799313,
2.1251903
],
[
2.36937668,
2.17715646,
5.99722507
],
[
4.67143023,
10.11624258,
0.05443645
],
[
0.85613317,
2.65987487,
3.15130367
],
[
9.40602372,
10.38158837,
11.18020991
],
[
2.89021246,
7.60327381,
6.57277907
],
[
2.29598419,
1.19710338,
0.15681798
],
[
2.90970224,
4.36335594,
8.57091706
],
[
3.54770246,
4.18964888,
0.54045449
],
[
7.3237552,
8.05942646,
0.57152963
],
[
7.59384128,
11.02765422,
2.43471092
],
[
3.37779726,
9.01620049,
3.22416911
],
[
8.64012952,
3.73198146,
4.82827007
],
[
0.97802849,
5.34058524,
8.3216538
],
[
7.3737865,
7.5218234,
4.88730735
],
[
5.98402535,
0.49489417,
6.89446378
],
[
10.62943862,
10.00113955,
5.3476516
],
[
3.26707956,
8.8197702,
1.13554131
],
[
0.35814581,
4.68085755,
3.15070989
],
[
10.44444268,
2.12311858,
4.15324941
],
[
3.72844336,
6.27354172,
8.12130099
],
[
9.6013607,
7.75691838,
6.68527811
],
[
7.85877988,
9.79961584,
8.20937885
],
[
1.27858438,
6.53523011,
5.8717342
],
[
8.56432315,
8.57013623,
10.43803356
],
[
9.26327738,
0.97318103,
7.29257729
],
[
1.50108702,
8.5892698,
7.66681469
],
[
3.75937745,
6.14017965,
11.24766594
],
[
2.70549841,
0.23504355,
6.80513174
],
[
9.99944782,
4.35508525,
0.42511614
],
[
2.02996587,
3.69225722,
4.72866191
],
[
1.90882386,
4.38497521,
10.538676
],
[
3.74244974,
2.32042826,
10.73601084
],
[
8.87932773,
0.5723909,
1.08695703
],
[
5.40792843,
3.52636506,
1.05761893
],
[
8.63845207,
9.34950036,
1.51787651
],
[
11.21218156,
9.87237082,
11.03412022
],
[
2.63787968,
5.27894637,
2.00273643
],
[
1.69183735,
7.83227134,
10.24760623
],
[
6.75385521,
4.23263773,
5.41892138
],
[
10.07838613,
7.26364139,
3.55347022
],
[
8.34487031,
10.47675887,
4.173796
],
[
0.9229364,
1.12038022,
10.07032074
],
[
3.0163839,
10.79459243,
10.28928312
],
[
10.08550143,
6.39746548,
8.98723932
],
[
9.84983895,
4.69271381,
6.11977308
],
[
8.42976219,
6.55927719,
1.4955693
],
[
6.21107261,
9.72483786,
1.3203587
],
[
6.12161878,
5.531652,
2.74701215
],
[
5.00561426,
8.09071075,
3.47511686
],
[
2.40653988,
9.08274177,
5.16007671
],
[
9.26757468,
0.75386573,
9.82347032
],
[
6.51433286,
6.23120806,
11.19534007
],
[
4.50278453,
8.94588193,
6.65830936
],
[
0.21584732,
10.65749478,
8.22392418
],
[
4.74002545,
4.34573293,
9.6926821
],
[
1.99238383,
1.24200805,
4.03424856
],
[
1.44166975,
2.79918983,
7.70135396
],
[
0.24737441,
6.27921522,
0.67324555
],
[
3.59299914,
11.32292022,
1.43975732
],
[
6.01267778,
0.905852,
2.6343196
],
[
4.4312161,
2.00412498,
5.0279448
],
[
6.814821,
6.79852944,
8.4131534
],
[
6.21476117,
0.50730071,
10.26005718
],
[
3.7825738,
6.25520948,
5.16597125
],
[
0.34498234,
0.91769772,
6.21829384
],
[
2.03419667,
7.51565196,
2.96108946
],
[
8.78242789,
4.25366322,
2.83274626
],
[
10.62880167,
3.14352899,
9.4898846
],
[
2.76717739,
2.59467115,
1.82596994
],
[
7.6727167,
3.08690537,
11.25406986
],
[
0.27501398,
1.91605607,
1.26577632
],
[
4.25049956,
10.78073027,
4.0797059
],
[
8.05541603,
1.85481158,
5.18291766
],
[
5.24166455,
8.38880121,
10.5551997
],
[
6.73960716,
2.51874141,
8.36160927
],
[
3.96005507,
3.04948681,
7.27692948
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1064"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9735181695745913949206234
|
9735181695745913949206234387154191485291848682641395234762714942561595688814560615802544566124506738785446631458816442282277516358464193796548079160083459
| 2025-04-16T18:55:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.058247
|
[
[
0.18146718,
0.52278017,
0.08044574
],
[
1.66404478,
-1.21712649,
1.30720117
],
[
-0.4554251,
-0.32295571,
-0.87583085
],
[
-0.41405699,
-0.05839795,
-0.40308206
],
[
-0.37232227,
0.68471704,
0.47786331
],
[
-0.47178839,
0.11183691,
0.13256864
],
[
0.15927042,
-0.69003294,
-0.07072804
],
[
-0.69777517,
0.8664518,
0.90113481
],
[
-0.10112555,
1.02846659,
0.64548006
],
[
0.26490873,
0.68174085,
-0.30156404
],
[
0.27671968,
-0.63861429,
-0.42732078
],
[
1.41321828,
-0.27911679,
0.71635339
],
[
-0.26288247,
-0.07761078,
1.01405613
],
[
-0.04896951,
-0.44417499,
0.26951822
],
[
-0.02179924,
0.48332187,
-0.14198894
],
[
-0.68068805,
-0.53851903,
-0.09844489
],
[
0.54361016,
-0.35188771,
0.52262172
],
[
0.38555981,
0.44806598,
0.25841839
],
[
0.37307282,
0.26074151,
-0.39275888
],
[
-0.28072925,
-0.29442694,
-0.96061872
],
[
-0.75782121,
0.58946836,
0.314353
],
[
-0.14170949,
0.36979852,
-0.37772269
],
[
-0.05458147,
0.34690881,
0.5950306
],
[
0.02879028,
0.15137381,
0.43784008
],
[
-0.45011627,
0.83326612,
-0.307272
],
[
-0.3190304,
-0.48637851,
-1.58976163
],
[
0.42528076,
0.14229382,
-0.82318981
],
[
-0.14092717,
0.29841987,
0.03491849
],
[
-1.28914153,
-0.81799834,
1.89206505
],
[
1.7753063,
-1.01465392,
0.08006327
],
[
-0.10662293,
-1.5417763,
-0.37026682
],
[
0.83191764,
0.66262267,
0.53421288
],
[
0.97862873,
-0.44495253,
1.04832281
],
[
0.7642999,
0.709927,
-0.09703043
],
[
-0.35819871,
-0.78652603,
-0.05103377
],
[
-1.42144314,
0.06751553,
-0.53828693
],
[
-0.30283308,
-0.21122475,
0.23085883
],
[
-0.31727584,
0.24654472,
-0.27500999
],
[
-0.38223979,
-0.35131509,
0.18471239
],
[
0.05959718,
-0.05351512,
0.42926274
],
[
-0.03073874,
-0.03215784,
0.6064925
],
[
-0.60074937,
-0.5676467,
0.13310124
],
[
0.96624534,
1.05209754,
0.02734602
],
[
0.8997094,
0.62534056,
-2.03113453
],
[
1.2691228,
0.2428847,
-1.16197622
],
[
0.71723486,
-0.62467085,
-0.6851515
],
[
-0.16755065,
0.8236856,
-0.40991847
],
[
1.42599593,
0.44152234,
-1.0034479
],
[
0.37387254,
-0.31762488,
0.10395734
],
[
0.54096454,
-1.5494823,
0.35489392
],
[
-0.36210687,
-0.38398529,
0.23922801
],
[
-0.30425599,
0.35951463,
0.32709135
],
[
-0.03585881,
-0.00907948,
-0.84357135
],
[
-0.5127151,
0.1530125,
-0.26043599
],
[
0.34330617,
0.70150218,
0.63607907
],
[
-0.27964819,
0.06063294,
0.34852676
],
[
0.85046987,
-0.5901521,
0.21119831
],
[
0.55927037,
-0.71152549,
-0.20525611
],
[
0.29215022,
-0.1434122,
-0.33134126
],
[
-0.26862978,
-0.80749566,
-0.2283107
],
[
0.26031775,
0.14327605,
-0.28261665
],
[
-0.05925116,
0.30712135,
0.3057894
],
[
0.72876619,
0.44099422,
0.2943551
],
[
-0.92265596,
0.58548731,
0.34473124
],
[
-0.59573543,
0.02408247,
-0.2797068
],
[
0.4217185,
0.50191105,
0.68742931
],
[
-0.46351669,
-0.44002087,
-0.54207688
],
[
-0.28058969,
-0.0379546,
-0.41794606
],
[
-0.68035455,
0.12779591,
-0.15664919
],
[
0.20811564,
0.5541736,
0.09016569
],
[
-0.01330248,
0.02180148,
0.86842969
],
[
-1.02653351,
0.61943597,
-1.46359113
],
[
-0.03610965,
0.068638,
-0.009511
],
[
-0.09235883,
-0.30866105,
-0.56373495
],
[
0.73851473,
-0.50653915,
0.2047109
],
[
-0.47253652,
0.2696659,
-0.32762269
],
[
0.15096543,
-0.32855981,
0.04499252
],
[
0.22183639,
0.60165177,
0.2695272
],
[
0.02280763,
-0.71423671,
-0.04564076
],
[
-1.97146644,
1.53284906,
0.68097186
],
[
0.79092776,
0.20764511,
0.06071253
],
[
0.00442808,
-0.24151911,
-0.67088387
],
[
-0.6628818,
-0.55074141,
1.26426446
],
[
-0.99517759,
0.04287793,
-0.25947119
],
[
-0.56554833,
0.34528439,
-0.11807544
],
[
0.00345218,
1.14185745,
0.47737701
],
[
0.51789073,
0.06377711,
0.74428755
],
[
0.07012137,
-1.15858162,
-0.27568938
],
[
0.21949843,
-0.56788189,
1.56575127
],
[
0.43981507,
-0.7941723,
-0.66936331
],
[
-0.51234866,
-0.13852735,
-1.03947085
],
[
-0.22005576,
0.72915719,
-0.27232148
],
[
-0.44219125,
-0.73665131,
-0.21851544
],
[
-0.36204393,
-0.16502628,
0.20579896
],
[
0.18964454,
0.41646618,
-0.5603325
],
[
-0.48570695,
0.22152672,
0.09610691
]
] |
[
[
0.021370780733839054,
-0.004798961113388879,
0.00248201034665853
],
[
-0.004798961113388879,
0.017414103481343226,
0.004650924943767599
],
[
0.00248201034665853,
0.004650924943767599,
0.01987572047712157
]
] | true
| null | null | null | null | null | 2.588441
| 0.957269
| null |
CO_9579533621575584371463866
|
9579533621575584371463866735967192908531495739268970563469849489858191053833107368863771757939782899066790096666942644836968559965232223756267201126399984
|
12140565409766620824336131723136172759448608221055713177402444315314224983146625987858318101407668917043674601840518774343832802633159544451294227741467209
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01215446,
1.54682124,
8.60856664
],
[
0.9296802,
10.40233935,
6.44596401
],
[
1.99223507,
5.64613463,
4.23846656
],
[
2.25328198,
7.02548754,
1.11418987
],
[
10.88837404,
5.29892002,
10.215564
],
[
9.12441753,
8.59314496,
4.88027215
],
[
7.58455014,
0.31434168,
7.7895902
],
[
5.85753952,
2.43050686,
6.07479069
],
[
9.71440776,
2.4678818,
0.19065029
],
[
9.69476175,
0.65484885,
5.40218084
],
[
1.3864417,
10.06766985,
9.83719313
],
[
5.82906745,
6.55516808,
4.50423709
],
[
4.53265625,
10.31262902,
5.89863973
],
[
6.21938386,
2.93377685,
9.93560138
],
[
5.22798774,
6.4321662,
9.65984033
],
[
10.85971356,
5.91978566,
7.02775991
],
[
7.34099787,
4.96176357,
1.22771503
],
[
3.89461853,
0.96951841,
2.91530447
],
[
8.40045207,
7.90368717,
8.20145983
],
[
10.17697487,
6.08312493,
2.23432447
],
[
2.52672931,
2.00366126,
5.88655416
],
[
4.22689716,
9.4801242,
0.35053031
],
[
0.5515622,
2.8287058,
3.32930089
],
[
9.23443121,
10.58829207,
10.84480444
],
[
2.71515606,
7.60118146,
7.09419073
],
[
3.20067593,
1.21594136,
11.01702336
],
[
2.83516274,
4.14507763,
8.53196822
],
[
3.73052641,
4.21734963,
0.76514554
],
[
7.31772357,
8.16273237,
0.2777597
],
[
7.46559891,
10.97394546,
2.27581816
],
[
3.33701937,
8.58296094,
3.8112762
],
[
8.50223347,
3.80482572,
4.76418798
],
[
0.86637531,
5.35028311,
8.51601474
],
[
7.55139919,
7.28008227,
5.09946101
],
[
5.92679514,
0.31812723,
6.47603988
],
[
10.64794,
10.10402309,
5.38976444
],
[
3.87575324,
8.20267459,
1.89683594
],
[
0.13862556,
4.88330699,
3.34363662
],
[
10.17197094,
2.29407969,
4.24435532
],
[
3.57152126,
6.12722226,
8.16085166
],
[
9.84468275,
7.60596911,
6.54114413
],
[
8.24721151,
9.72848767,
7.25150325
],
[
1.18736597,
6.23482717,
6.00589795
],
[
8.41841258,
8.61578175,
10.09872823
],
[
9.37579512,
1.05555627,
7.42767958
],
[
1.48843316,
8.78508218,
8.17973021
],
[
3.60490038,
6.04178295,
11.18564152
],
[
2.76791483,
11.32781334,
6.62877685
],
[
9.59906806,
4.7552493,
0.44785115
],
[
1.8658426,
3.78432965,
4.87153604
],
[
2.83604815,
3.3891344,
10.3504039
],
[
5.04148668,
1.48128194,
10.35720027
],
[
8.7842226,
0.79117088,
1.19368956
],
[
5.61834278,
3.85425202,
1.01312495
],
[
8.56877385,
9.52312528,
1.09571568
],
[
10.98878377,
9.78288164,
10.67898331
],
[
2.63601744,
5.14978767,
2.17757712
],
[
2.11836787,
8.78003407,
0.08150524
],
[
6.5290649,
4.29198203,
5.33081543
],
[
10.10212324,
7.69972828,
3.47537868
],
[
8.38326627,
10.55299021,
4.17189389
],
[
1.43358453,
0.88499316,
9.99580073
],
[
3.36132024,
10.56503137,
10.13831832
],
[
9.82092072,
6.28049194,
8.81008128
],
[
9.80216839,
4.55684745,
6.07934177
],
[
8.42642042,
6.79984605,
1.33262837
],
[
6.14165487,
9.71400227,
1.2954722
],
[
6.18871658,
5.96901743,
2.75769104
],
[
5.23347804,
8.6196466,
4.62727534
],
[
2.09454975,
8.83477517,
5.46158972
],
[
10.04650251,
1.06491969,
10.11114779
],
[
6.69831186,
6.09644055,
11.08529274
],
[
4.26192983,
8.83757765,
7.17433643
],
[
0.23972854,
10.92394622,
8.2596415
],
[
4.98118287,
4.40964191,
9.4019563
],
[
2.03667773,
1.43389972,
3.82774098
],
[
1.52791981,
2.77026458,
7.71599038
],
[
0.35840355,
6.23619974,
0.58654355
],
[
3.56103712,
11.24164236,
1.25701427
],
[
5.96395097,
0.69115644,
2.69463541
],
[
4.3420889,
1.7766183,
4.84361742
],
[
6.71792422,
7.00012657,
8.44109536
],
[
7.77661277,
11.31650781,
9.60704383
],
[
3.77254749,
6.53942759,
4.90617513
],
[
0.43435029,
1.01467823,
6.04546573
],
[
1.725607,
7.31328454,
3.05584914
],
[
8.62588046,
4.57549578,
2.89388494
],
[
10.80390612,
3.39445487,
9.87700891
],
[
3.18599192,
2.36775146,
1.36487692
],
[
7.74967835,
3.23633501,
11.22850982
],
[
11.23332987,
2.50316112,
1.56130268
],
[
3.6993885,
10.52408014,
3.99372729
],
[
7.89098062,
2.01771829,
5.45381153
],
[
5.42064835,
8.31354308,
10.51755522
],
[
6.65887924,
2.24002799,
8.09522807
],
[
4.04289301,
3.05725559,
7.04459472
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4928"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9738365988647869494570981
|
9738365988647869494570981927882396197672262573177749858637467644341003997654500314218799767632544241910474021426319375115116192287313279590630223902635328
| 2025-04-16T20:35:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.550408
|
[
[
0.6504284,
-0.70838851,
-0.18802375
],
[
-1.44685095,
0.43748208,
-1.08815441
],
[
-0.36936458,
0.32130237,
1.13948485
],
[
-0.24091685,
-1.16963563,
-0.37172007
],
[
0.51607929,
-0.50664735,
-0.16843384
],
[
1.38341486,
0.57971546,
-0.23499867
],
[
-1.18356359,
0.84062142,
-0.79368756
],
[
-0.68691345,
-0.44856692,
-0.08852419
],
[
0.28426257,
-0.38680893,
-0.23065618
],
[
0.07197024,
-0.70073111,
1.25492199
],
[
-0.78169071,
-0.50433647,
-1.26819513
],
[
-0.48833698,
-0.63169276,
-0.51053918
],
[
0.80659517,
-0.00835636,
-1.41448541
],
[
-1.04296321,
0.42679125,
0.96879417
],
[
0.44307252,
-0.79259151,
1.67023889
],
[
1.5259762,
0.96492924,
-0.83224902
],
[
-0.87021593,
-0.13021896,
-1.03019279
],
[
-0.78331541,
-0.75654994,
0.09061605
],
[
0.23033875,
-0.26257688,
1.13631952
],
[
0.19464947,
0.16484661,
1.02982778
],
[
0.04114324,
0.28176213,
-0.11586762
],
[
0.49390625,
-0.40604837,
-0.11829685
],
[
1.18545921,
0.37321799,
-1.09269529
],
[
1.35908167,
-0.53966716,
1.43182895
],
[
-0.32384683,
-1.203059,
0.19926111
],
[
0.18649456,
0.83066557,
-0.24271057
],
[
-0.68589935,
0.47311262,
0.1053911
],
[
0.51320394,
1.39371053,
-0.23008993
],
[
-0.99081827,
1.48082619,
-1.65969269
],
[
-0.62682644,
-0.77833058,
1.48409289
],
[
1.11987218,
-0.36057949,
1.23436856
],
[
-0.3739267,
1.131237,
0.14292475
],
[
0.16461939,
0.23030851,
0.29920011
],
[
0.33329885,
-0.19984728,
0.20168941
],
[
0.26669332,
-0.71893966,
0.33470481
],
[
0.28977444,
0.21233638,
0.00388612
],
[
-0.14367959,
-0.22933832,
-0.0441581
],
[
-0.57769271,
0.71085396,
0.21981525
],
[
-1.15603912,
-0.01739883,
-0.01179959
],
[
-0.01382185,
0.40092942,
-0.36586873
],
[
0.48801976,
0.1543139,
-0.57224496
],
[
-0.44579038,
-0.43679229,
0.01241274
],
[
-0.86129367,
0.17615182,
0.7074454
],
[
0.00605783,
0.09683389,
-0.38497633
],
[
0.65477548,
0.08036217,
0.01269862
],
[
0.24171443,
-0.44909025,
-0.46792312
],
[
0.53555714,
0.24621007,
-0.63533416
],
[
0.13102923,
1.02574519,
-0.28693506
],
[
0.18419273,
0.13466531,
-0.47504811
],
[
0.69854288,
0.45841455,
0.12431398
],
[
0.28038533,
-0.05663001,
-0.09190599
],
[
0.65695417,
0.56191851,
-0.78522313
],
[
1.01395937,
0.98557839,
-1.33096806
],
[
-0.68692912,
-0.24938327,
0.71646276
],
[
0.15924243,
0.29530829,
-0.72062774
],
[
-1.67035061,
-0.04399465,
0.09926459
],
[
0.44209985,
-0.5514142,
0.90275616
],
[
-0.00492178,
0.99772864,
0.0858403
],
[
0.65206709,
-0.25460488,
-0.02428574
],
[
-0.34072932,
-0.0628283,
-0.46087552
],
[
-0.45649201,
-0.19282472,
0.18808338
],
[
0.75022921,
-0.06430899,
0.19862942
],
[
0.89144285,
0.65713248,
-0.39102418
],
[
-1.10275483,
0.74426766,
-0.45685166
],
[
-0.72344673,
-1.00763796,
-0.25471368
],
[
1.94862958,
-2.00490579,
1.75191829
],
[
-1.10579805,
-1.06314475,
-1.19944071
],
[
0.03814907,
-0.00846085,
0.41822196
],
[
-0.84631084,
-0.10256128,
-0.01380772
],
[
0.48827386,
-0.42596772,
-0.2189849
],
[
0.07544399,
0.10784445,
0.69040199
],
[
-0.25422717,
0.88805717,
-0.02797969
],
[
-0.08503751,
0.16586356,
-0.1980143
],
[
-0.39082628,
0.45343222,
1.28656331
],
[
0.3811684,
-0.19669006,
0.54182898
],
[
0.88302478,
-0.91969947,
0.09770329
],
[
-0.17095162,
-0.49207391,
-0.42806437
],
[
-0.36551925,
0.4092399,
0.76056099
],
[
0.07953703,
0.78957221,
0.92601824
],
[
1.17650248,
0.52284466,
-0.31014999
],
[
-0.75348403,
0.19798788,
0.4585273
],
[
0.16759026,
0.34309451,
-0.56596843
],
[
-1.10779443,
-0.12147747,
-0.07129043
],
[
0.22700958,
-0.06571377,
-0.63235885
],
[
-0.06918201,
-0.34988591,
0.45404015
],
[
0.73625325,
0.04855424,
-0.11013665
],
[
0.23150204,
0.12585821,
0.03357896
],
[
0.02474929,
-0.49189685,
0.19151733
],
[
-0.16744492,
0.13549581,
0.14170353
],
[
-0.51805779,
-0.28986579,
-0.44545697
],
[
-0.43714163,
-0.01620507,
-0.04088048
],
[
-0.56790186,
0.37835446,
0.43946543
],
[
-0.74082056,
0.44153738,
-0.06220949
],
[
-0.05846388,
-0.5334644,
-0.24558806
],
[
0.21203919,
-0.35861629,
0.76396346
],
[
0.13381064,
-0.58859836,
-0.85821077
]
] |
[
[
0.020198517404305394,
-0.006272135418492308,
0.009122399434777722
],
[
-0.006272135418492308,
0.017177922822427444,
0.007834345207042483
],
[
0.009122399434777722,
0.007834345207042483,
0.02335250941392341
]
] | true
| null | null | null | null | null | 3.299397
| 1.024363
| null |
CO_8307795018482942701282658
|
8307795018482942701282658668373255420030703609762481940643694727079460387538487553084365895442890423924668388036560717335899049840100527417509574676184420
|
1643403584135771342619088885156002016430907469961186505205281061727283636046271081515179104960796065096189755898112492051623068952198165035993947858190667
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03694555,
1.6699976,
8.85040259
],
[
1.07623429,
10.36066722,
6.53330318
],
[
1.90827131,
5.62609254,
4.04447666
],
[
2.27316036,
7.05081577,
1.03051626
],
[
10.89214157,
5.32543944,
10.2722999
],
[
9.10505804,
8.54711526,
4.96282549
],
[
7.69019152,
0.23139158,
7.74094168
],
[
5.89103545,
2.5945514,
6.14041938
],
[
9.68584358,
2.49562278,
0.28241116
],
[
9.80500531,
0.59003736,
5.22666049
],
[
1.44733611,
10.03818322,
9.84396741
],
[
5.83538685,
6.64041796,
4.51890524
],
[
4.45433393,
10.26811193,
6.1207966
],
[
6.28335628,
2.89092985,
9.91630954
],
[
5.16778455,
6.55286988,
9.40403278
],
[
10.82461359,
5.82903029,
7.16482244
],
[
7.33898008,
5.04443009,
1.24717002
],
[
4.00976212,
1.00694864,
3.02270058
],
[
8.25393775,
7.90186152,
8.13007845
],
[
10.20994069,
6.10144323,
2.08291227
],
[
2.43989827,
2.0895251,
5.85366357
],
[
4.22078441,
9.51573275,
0.3166605
],
[
0.45391609,
2.80586441,
3.38094438
],
[
9.20842173,
10.54052555,
10.8142074
],
[
2.6956724,
7.60450068,
6.97949942
],
[
3.13060096,
1.12894162,
11.09657527
],
[
2.99286828,
4.10016197,
8.58413083
],
[
3.70731352,
4.1040872,
0.72152711
],
[
7.23841433,
8.13016342,
0.37876582
],
[
7.54382289,
10.97919863,
2.24935833
],
[
3.23000089,
8.63645059,
3.71505806
],
[
8.57040678,
3.70805991,
4.78266942
],
[
0.85710071,
5.20936967,
8.6540899
],
[
7.42521314,
7.55709977,
5.11779698
],
[
5.84492644,
0.31531319,
6.59603762
],
[
10.57641383,
9.96659677,
5.62871102
],
[
3.78655602,
8.23421719,
1.83637206
],
[
0.21618574,
4.82039842,
3.01938272
],
[
10.12699614,
2.35354919,
4.27627417
],
[
3.4675639,
6.12751253,
8.22717474
],
[
9.65851126,
7.47274355,
6.74298405
],
[
8.10515876,
9.66596588,
7.19591753
],
[
1.21352817,
6.35312944,
5.99893492
],
[
8.38920783,
8.65087016,
10.0438821
],
[
9.44972746,
0.95787152,
7.19565117
],
[
1.52356371,
8.82484369,
8.0936962
],
[
3.3695055,
5.9082882,
11.11946618
],
[
2.88596071,
0.02526003,
6.67767599
],
[
9.66977386,
4.71150557,
0.65361325
],
[
1.58103637,
3.77211107,
4.97782525
],
[
2.75368016,
3.24577049,
10.43482707
],
[
5.00249115,
1.53343504,
10.54698736
],
[
8.60930951,
0.80742426,
1.15243107
],
[
5.66738966,
4.01425417,
0.60760247
],
[
8.61419969,
9.5303098,
1.17286108
],
[
11.16231273,
9.90749968,
10.85701475
],
[
2.73829667,
5.21784383,
2.15698623
],
[
2.37508451,
8.46237838,
10.97368409
],
[
6.52443157,
4.37282914,
5.31764415
],
[
10.00302943,
7.38488764,
3.69264379
],
[
8.69129411,
10.58545005,
3.98270772
],
[
1.28407592,
0.90577949,
10.21828807
],
[
3.34674806,
10.6253721,
10.15284269
],
[
9.78431687,
6.19172706,
8.95810889
],
[
9.81314344,
4.66526559,
6.03403059
],
[
8.37719318,
6.9162437,
1.29326464
],
[
6.17134713,
9.73206475,
1.35501409
],
[
6.13161745,
6.09712826,
2.66532552
],
[
5.13241527,
8.5805908,
4.56175994
],
[
2.22122105,
9.0048732,
5.51038508
],
[
9.95327367,
1.05241005,
10.1690495
],
[
6.70298462,
6.12929795,
10.91175211
],
[
4.34171344,
8.71125927,
7.32925048
],
[
0.41510422,
11.05765589,
8.21016138
],
[
5.03533586,
4.39441896,
9.25580724
],
[
2.05487129,
1.70039308,
3.73238831
],
[
1.56362761,
2.69756194,
7.81511817
],
[
0.33126509,
6.41252631,
0.50684231
],
[
3.38210691,
11.07136328,
1.28517308
],
[
5.88752929,
0.61263234,
2.8261008
],
[
4.44144634,
1.95510077,
4.8310167
],
[
6.63268543,
6.82013365,
8.15766205
],
[
7.8004583,
11.2935095,
9.60824714
],
[
3.60911984,
6.582993,
4.88996447
],
[
0.54959902,
0.92168935,
5.64834853
],
[
1.54155855,
7.42627189,
3.05298809
],
[
8.52463755,
4.53730114,
2.96735096
],
[
10.71732217,
3.3751185,
9.93362993
],
[
3.46638268,
2.27113667,
1.49388618
],
[
7.86619575,
3.26822555,
11.13864246
],
[
11.25823709,
2.3858656,
1.53285542
],
[
3.73092215,
10.5520937,
4.02269265
],
[
7.85222381,
1.90279246,
5.34553116
],
[
5.40652198,
8.33803281,
10.48551095
],
[
6.77113357,
2.37654761,
7.98857711
],
[
3.98156275,
3.19938277,
7.07647777
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4841"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9739360718480626948300322
|
973936071848062694830032241027025962546249816238763218994852385010291048146635175529783382203618001279725406519952845701452286472291661012237106570596656
| 2025-04-16T16:09:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.56634
|
[
[
0.68882634,
-1.38024793,
-0.96834578
],
[
-1.18433019,
-0.6463244,
-1.27745609
],
[
-0.73664165,
-0.35319568,
-0.49707962
],
[
0.39289023,
0.81021585,
1.01178096
],
[
1.43966699,
0.24481218,
-0.8061343
],
[
-0.10448361,
1.21031298,
0.89720251
],
[
-0.00158806,
-0.13408151,
-1.65500361
],
[
0.74566233,
0.07364898,
-0.47406807
],
[
0.03728911,
0.25994231,
-0.23220045
],
[
-0.36543375,
0.09753572,
-0.73368561
],
[
0.82478033,
-0.53181913,
-0.49051008
],
[
0.19598965,
0.27031433,
-0.14194104
],
[
0.74716939,
-0.49787151,
0.41191241
],
[
1.13443408,
0.98044283,
1.15614909
],
[
-0.48078966,
-0.34528929,
1.16990317
],
[
-0.00143077,
0.05126878,
0.79418415
],
[
-0.00176811,
-1.35717529,
0.5085846
],
[
0.45906216,
0.78257574,
-0.49921046
],
[
0.70652025,
0.50358573,
0.37492408
],
[
1.07118142,
-0.37788236,
0.14955491
],
[
-1.40986531,
-0.43557909,
-0.50012719
],
[
-0.01972724,
0.44246861,
-0.86152518
],
[
-0.59553547,
-0.68908867,
0.55887146
],
[
-0.19244525,
-0.64717554,
1.19982903
],
[
0.28892937,
0.64595916,
-0.11611434
],
[
-0.61585331,
-0.16546318,
-0.36315594
],
[
-1.56627997,
0.07118278,
0.23370173
],
[
-1.13747663,
-0.15625022,
-0.9095974
],
[
1.43175948,
-0.23677158,
0.80289636
],
[
1.22966512,
0.40484663,
0.82145129
],
[
0.821247,
-0.38320542,
0.38492487
],
[
0.41380543,
0.47919874,
-0.48590046
],
[
0.76942977,
-0.59236031,
0.69271266
],
[
0.0906381,
0.25132391,
-0.13177254
],
[
0.00788968,
-0.0769025,
-0.21325375
],
[
0.50902505,
0.43680139,
0.23799107
],
[
-0.24569652,
0.2465791,
-0.68679421
],
[
-0.02583061,
-0.14838602,
0.16753575
],
[
0.26362814,
-0.14631655,
-0.00007589
],
[
-0.23806421,
-0.07718363,
-0.61993314
],
[
-0.43011165,
-0.27267349,
-0.16171301
],
[
-0.36245346,
-0.31427608,
0.79924658
],
[
0.87329104,
0.46276018,
-0.58763833
],
[
-0.35585658,
-0.43700765,
-1.91929913
],
[
0.4536023,
0.73719469,
0.14342767
],
[
0.21956149,
0.04728645,
0.08056193
],
[
0.91236279,
0.04595557,
-0.12782161
],
[
-0.09748923,
0.34561774,
0.40275984
],
[
-0.48047904,
-0.59674201,
0.50095242
],
[
0.65480068,
1.13165783,
0.38151867
],
[
-0.0361705,
-0.01667426,
0.20479866
],
[
0.49260923,
0.23703167,
-0.43437378
],
[
-0.05030526,
0.16759453,
0.01349669
],
[
-0.48221552,
-0.61084532,
-0.49298407
],
[
0.09480426,
0.46053554,
-0.33426303
],
[
-0.63737015,
-0.51813244,
0.89078581
],
[
0.17375326,
-0.14116488,
-0.08709542
],
[
0.45633737,
0.1420209,
1.01240541
],
[
-0.6821339,
-0.40231104,
0.14564806
],
[
-0.10308415,
-0.42574671,
-0.45513761
],
[
-0.6144132,
-0.00776867,
-1.07280228
],
[
0.16900017,
-0.00193374,
-0.45668973
],
[
-0.84301946,
0.22455278,
0.64733125
],
[
-0.91128935,
0.53333793,
0.70645812
],
[
0.33903139,
-0.15879944,
0.05089551
],
[
0.43680803,
0.92849831,
0.35600612
],
[
-1.4601736,
-0.50844774,
-0.74437418
],
[
-0.0266768,
0.50832083,
0.19172735
],
[
-0.84647157,
-0.07156217,
-0.4081568
],
[
0.21922222,
-0.36426031,
-0.65572687
],
[
-0.25667793,
0.1056206,
0.08927262
],
[
-0.94852422,
0.47678926,
-0.87262427
],
[
-0.5037748,
-0.53569481,
0.34171084
],
[
0.89863374,
0.42159079,
0.71756512
],
[
1.05928422,
0.21414395,
0.00240936
],
[
0.23087439,
-0.27289323,
-0.27112267
],
[
-0.3679417,
-0.49807254,
-0.18166994
],
[
-1.55460218,
-0.59130017,
-0.33112326
],
[
-0.2040541,
-0.73116483,
0.10268758
],
[
-0.21451506,
-0.48310229,
0.62187449
],
[
0.31912067,
0.73192317,
-0.00358633
],
[
0.66834673,
-0.11312591,
-1.09904792
],
[
-0.25239381,
-0.06010058,
0.33814095
],
[
-0.10998226,
0.15285955,
0.14706754
],
[
-0.33367552,
-0.24215487,
0.84306938
],
[
0.26774938,
0.20127104,
0.58756012
],
[
0.9603079,
0.17634405,
0.60762183
],
[
-0.56249465,
0.80361865,
0.86727795
],
[
-0.33874597,
-0.13216031,
0.03353801
],
[
-0.30342441,
0.0747238,
-0.27478742
],
[
-0.28585676,
0.3717646,
-0.73537457
],
[
0.11067252,
0.39043656,
0.10064221
],
[
-0.78723473,
-0.56916555,
0.35217992
],
[
-0.34472467,
0.81332284,
0.96145269
],
[
-0.15302248,
-0.23994812,
-0.21917209
],
[
0.62968463,
-0.44563947,
-0.09918422
]
] |
[
[
0.04250838916622894,
-0.0028874894939423155,
0.0034957618512766655
],
[
-0.0028874894939423155,
0.03188921314086373,
0.005249195395074886
],
[
0.0034957618512766655,
0.005249195395074886,
0.03145065911325025
]
] | true
| null | null | null | null | null | 2.00033
| 0.936218
| null |
CO_8750114276345488199910557
|
8750114276345488199910557471348095868110235477891369467271125496033128153263992933023036667958404223787316319479815510863250494705292820528897551671666065
|
10472966721384534666524424842709423155765528481675074599464476649353931101031246455648192268485134319248593415202967291974160242081174339269439381385992648
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22603794,
1.54410702,
8.47385657
],
[
1.04817869,
10.40189297,
6.51037058
],
[
1.96252899,
5.65139618,
4.02637668
],
[
2.25939994,
7.04268863,
0.91453134
],
[
11.22025817,
5.06515082,
10.12347684
],
[
9.22877312,
8.47280032,
4.66802366
],
[
7.66760232,
0.39748858,
8.40090265
],
[
5.91079011,
2.66749377,
6.40003174
],
[
9.68178182,
2.36743899,
0.10763051
],
[
9.74566916,
0.68441762,
5.41238355
],
[
1.41989515,
10.09510742,
9.72319235
],
[
5.97601082,
6.3728543,
4.48197543
],
[
4.55390743,
10.80662158,
6.0283742
],
[
5.97495819,
2.60057079,
10.18474682
],
[
5.20222536,
6.46786607,
9.55158715
],
[
10.80410801,
5.99468714,
6.88542483
],
[
7.21645325,
4.91391049,
1.21033992
],
[
3.91027472,
0.91834611,
3.10957671
],
[
8.48879832,
7.92505221,
8.33037596
],
[
10.13992089,
5.94866729,
1.96714283
],
[
2.54988192,
2.2115464,
5.99516411
],
[
4.18085749,
9.55893425,
0.23774723
],
[
0.74745184,
2.73872651,
3.09079242
],
[
9.46485264,
10.42372796,
11.19805667
],
[
2.74508261,
7.62023471,
6.78336982
],
[
2.60635226,
1.19707823,
0.08514905
],
[
2.86288547,
4.35561876,
8.53290971
],
[
3.67140609,
4.2092098,
0.59356142
],
[
7.15004191,
8.13318739,
0.34007766
],
[
7.37678464,
10.94070829,
2.31550138
],
[
3.47149503,
8.48838797,
3.78348062
],
[
8.60451383,
3.72142413,
4.64538472
],
[
0.93151683,
5.36420656,
8.20288872
],
[
7.72749055,
7.18775719,
4.92674665
],
[
6.06585518,
0.51158543,
7.01872981
],
[
10.61293849,
10.09887075,
5.42005525
],
[
3.73378603,
8.38253405,
1.78757602
],
[
0.26277047,
4.77843557,
2.96817201
],
[
10.29416072,
2.28868841,
4.16066641
],
[
3.636265,
6.36297674,
8.18240761
],
[
9.77112519,
7.77039851,
6.64218333
],
[
8.09865651,
9.8477142,
7.87593702
],
[
1.13084227,
6.41115815,
5.83492154
],
[
8.56072432,
8.7546331,
10.38205549
],
[
9.33779909,
1.02330772,
7.3649124
],
[
1.6981359,
8.88308789,
7.94971687
],
[
3.6264817,
6.13873377,
11.14455105
],
[
2.83486545,
0.14481228,
6.67782995
],
[
10.09215969,
4.48692078,
0.32817303
],
[
1.81736832,
3.66095877,
4.74341717
],
[
1.9286534,
4.18961965,
10.39760258
],
[
4.03543228,
2.20651212,
10.69975423
],
[
8.75641445,
0.60647903,
1.1533985
],
[
5.56473146,
3.81747482,
0.78906359
],
[
8.5405789,
9.34853939,
1.48279002
],
[
11.32686959,
10.02121529,
11.04493235
],
[
2.87300118,
5.23972561,
2.14613524
],
[
2.36115891,
8.5605375,
10.79691601
],
[
6.72484227,
4.33929628,
5.38516657
],
[
10.19498749,
7.39400771,
3.41267256
],
[
8.42699755,
10.5030381,
4.23078387
],
[
1.09450353,
0.90585324,
10.08515633
],
[
3.3430808,
10.85090993,
10.16963785
],
[
10.0116323,
6.25746021,
8.80671754
],
[
9.69179103,
4.69947483,
5.94425217
],
[
8.40949668,
6.61461151,
1.18804551
],
[
6.15696766,
9.78536168,
1.17518047
],
[
6.10591659,
5.53303217,
2.75702838
],
[
5.46313756,
8.17796835,
3.94199849
],
[
2.06622225,
9.02089919,
5.36561653
],
[
9.51968767,
0.75516976,
9.95893913
],
[
6.59293683,
6.1491735,
11.08741749
],
[
4.39677369,
8.92415819,
6.53776181
],
[
0.03698861,
10.74004914,
8.22950568
],
[
4.6208584,
4.35520648,
9.58905126
],
[
2.03767949,
1.33353281,
3.99727786
],
[
1.73131075,
2.72163849,
7.85858875
],
[
0.42846346,
6.45238265,
0.44193282
],
[
3.45594103,
11.24232485,
1.39242201
],
[
5.89469388,
0.95770532,
2.5390477
],
[
4.47461813,
1.54410476,
5.14592984
],
[
6.79262833,
7.02566655,
8.50758578
],
[
6.62129629,
0.72451664,
10.02967133
],
[
3.67672792,
6.54144584,
4.89443658
],
[
0.4263343,
1.12360008,
6.20267152
],
[
1.76470845,
7.38108771,
2.95966715
],
[
8.63537655,
4.42585699,
2.68043404
],
[
10.65838608,
3.08786781,
9.57691368
],
[
2.85988835,
2.50070589,
1.73541998
],
[
7.80297935,
3.12672262,
11.26291722
],
[
11.27802937,
2.01020034,
1.41551786
],
[
4.0186761,
10.46168841,
4.0576442
],
[
7.96668808,
2.00644006,
5.32489393
],
[
5.40166308,
8.32611821,
10.39669803
],
[
6.64632519,
2.77377912,
8.26354725
],
[
4.00087408,
3.48082865,
6.88764996
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2389"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9739236421206979982370638
|
9739236421206979982370638651606805666488372587177361088296646322743511067915398722949565293796136203081297369008846906351657427965845243427577450243774536
| 2025-04-16T17:28:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.989845
|
[
[
0.74720943,
0.74967013,
0.58110457
],
[
1.09619176,
-0.79678458,
-1.12090336
],
[
2.12926531,
0.70406525,
0.03852979
],
[
0.8947801,
0.54824853,
0.75427414
],
[
-0.09872509,
-0.14130569,
0.66444123
],
[
-0.18391085,
-0.86913608,
1.04570371
],
[
-0.00457927,
-0.54837409,
0.5339999
],
[
0.49205559,
1.76261549,
0.74864786
],
[
-0.37637325,
-1.39955084,
-0.64400737
],
[
-0.44240174,
0.01044506,
0.59571291
],
[
0.29052358,
0.05669825,
0.94568784
],
[
-1.46389853,
0.61240805,
0.44435136
],
[
0.13388072,
-0.13624339,
-0.6208518
],
[
-0.45246714,
-0.20999349,
0.10295628
],
[
-0.44643214,
-0.04428864,
-0.35082596
],
[
0.02139334,
0.08951756,
-1.12510041
],
[
-0.80054494,
-1.27375576,
0.46058196
],
[
0.29985465,
-0.52839131,
-2.26674592
],
[
-0.32777773,
0.23770893,
-1.47919196
],
[
0.68783756,
-0.64745953,
-0.11113262
],
[
0.3031802,
0.44549688,
0.04785112
],
[
0.88759949,
0.29499655,
-0.05854932
],
[
0.18545476,
-0.60865268,
-0.88426781
],
[
0.52235693,
0.11117783,
0.27460155
],
[
-0.19250002,
-1.13745577,
-0.53529299
],
[
2.17723173,
-0.46518065,
0.56205567
],
[
-0.4897327,
0.29751987,
-0.71142763
],
[
0.11061825,
0.6316419,
0.60469259
],
[
-1.03582054,
-0.38967411,
-0.11533309
],
[
-0.78283132,
0.680558,
-0.43180564
],
[
0.58337847,
-1.07512528,
1.38986166
],
[
-0.66017848,
-0.72955973,
1.1247512
],
[
-0.00804165,
0.55028597,
-0.47075914
],
[
0.44444598,
0.46841635,
-0.17352367
],
[
0.46551517,
0.06008569,
0.37634455
],
[
0.19094445,
0.05239825,
0.46958503
],
[
-0.43391741,
-0.41853577,
-0.74668865
],
[
-0.84429193,
0.02583773,
-0.22749551
],
[
-0.04621997,
-0.14849315,
-0.23088043
],
[
0.0856649,
0.39906603,
0.31160376
],
[
0.00872839,
0.92823375,
0.03760155
],
[
0.13688263,
0.78820406,
-0.10716988
],
[
-0.48003168,
0.23848681,
0.52184182
],
[
0.84227517,
0.22951417,
1.18724259
],
[
-0.16791346,
-0.59373247,
-0.87272266
],
[
-0.01598345,
0.11821729,
0.67802029
],
[
0.32269874,
-0.62544541,
-0.92138685
],
[
-0.62828867,
0.24249719,
0.34346993
],
[
0.58543944,
1.21346414,
-0.38497801
],
[
0.50024262,
0.4970017,
0.05333461
],
[
0.49194269,
0.38719703,
0.19093364
],
[
-0.13416097,
-0.1708077,
-0.34122677
],
[
0.21299702,
-0.08788042,
0.58856762
],
[
0.40029333,
0.1315979,
0.5779003
],
[
0.59109585,
0.12605029,
0.82724375
],
[
-0.04641267,
0.24762061,
-0.97473483
],
[
0.21178439,
-0.41394121,
0.20439292
],
[
-0.34476185,
-1.29517184,
0.4010213
],
[
0.14734075,
-0.18727236,
-0.6188507
],
[
-0.05481926,
-0.22609024,
-0.35189977
],
[
-0.56323599,
-0.56985586,
-0.59631165
],
[
-0.63385157,
-0.02770905,
-0.32417435
],
[
-0.22686554,
1.47768578,
-0.99355294
],
[
-0.1525527,
0.11206209,
0.54821817
],
[
-0.15486913,
-0.19974507,
-0.9430025
],
[
-0.44672087,
1.00237688,
-0.78652887
],
[
-0.6641014,
-0.79711664,
-0.25673889
],
[
0.5774684,
-0.14939536,
-0.0583066
],
[
0.27025367,
-0.97531202,
0.43981512
],
[
-0.11618117,
0.3240587,
-0.0155064
],
[
0.4435726,
-0.00700316,
-0.72712145
],
[
0.79527853,
-0.00865655,
-0.16815907
],
[
0.43243518,
0.1492015,
0.36761615
],
[
-1.33748714,
0.60645186,
0.6359307
],
[
0.64725549,
-0.45387511,
0.06504159
],
[
-0.14607167,
0.47382146,
0.43841447
],
[
0.00253848,
-0.0274283,
-0.14676879
],
[
-1.32517739,
-0.16768161,
-0.14232484
],
[
-0.51601438,
0.5327924,
-0.19048888
],
[
-0.51830442,
-0.20206155,
0.87177939
],
[
-0.60689041,
0.07506663,
0.20321219
],
[
-0.50174945,
-0.27926973,
0.62228788
],
[
0.27634928,
0.031003,
0.09689207
],
[
0.23307954,
0.40438973,
0.12674289
],
[
-0.02546101,
0.30379928,
0.17014667
],
[
-0.20790294,
-0.28517627,
-0.96695371
],
[
-0.06233592,
0.61904026,
0.69184765
],
[
-1.69875432,
-0.43394679,
0.79671876
],
[
-0.27660813,
0.43250608,
-0.03899037
],
[
0.82805971,
-0.47988828,
-0.73316997
],
[
0.29298832,
-0.50497865,
0.45326914
],
[
0.04563164,
0.86238931,
0.1639344
],
[
0.41847055,
0.02837662,
-0.65040355
],
[
-0.73793548,
0.52751618,
0.12263204
],
[
-0.43654962,
-0.43033925,
0.38107567
],
[
-0.04554885,
-0.67491665,
-0.3312748
]
] |
[
[
0.04183632112702465,
-0.0031590901678946784,
-0.004614713574030452
],
[
-0.0031590901678946784,
0.0340968424833977,
0.007509341843967569
],
[
-0.004614713574030452,
0.007509341843967569,
0.024185526206624824
]
] | true
| null | null | null | null | null | 2.346752
| 0.969573
| null |
CO_3841444272157714546583088
|
3841444272157714546583088166615213449747254220346827767015429846076811194051685976084254825115769016838543171247584255391321402267909131469401093750772713
|
10964030747251370202268165986777023307559476491373319718467096085669288311659666949255789886546799454990480907637919296627954773691709392166552519851285277
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17920679,
1.39319808,
8.44928549
],
[
0.99676213,
10.29857505,
6.42226632
],
[
1.69365234,
5.65222743,
4.10239445
],
[
2.23956518,
7.03068565,
1.06434947
],
[
0.03449633,
5.02229589,
10.17646334
],
[
9.31508923,
8.58724895,
4.62070488
],
[
7.59405348,
0.55841115,
8.18353671
],
[
6.00676364,
2.53358493,
6.1475102
],
[
9.68626527,
2.55575256,
0.07699098
],
[
9.74068722,
0.75956076,
5.33589458
],
[
1.3551513,
9.89773213,
9.76135889
],
[
6.08065532,
6.41111011,
4.32056468
],
[
4.55910135,
10.63410084,
6.06803578
],
[
5.99583029,
2.73042478,
10.14677515
],
[
5.2496154,
6.53105324,
9.62110845
],
[
10.89068006,
5.97847783,
7.14306257
],
[
7.2247356,
4.91747907,
1.1615074
],
[
3.97037573,
1.00269814,
3.17443635
],
[
8.50558135,
7.89219322,
8.39663752
],
[
10.15432415,
5.96628474,
2.00692565
],
[
2.40129305,
2.07639857,
6.0342991
],
[
4.15825945,
9.59800954,
0.29229438
],
[
0.72769469,
2.71585203,
3.20609043
],
[
9.3012333,
10.43278571,
10.97623765
],
[
2.88743072,
7.58745843,
6.77614247
],
[
2.47265449,
1.17658069,
0.05660504
],
[
2.93513312,
4.17598839,
8.59279397
],
[
3.51285605,
4.1474761,
0.55034065
],
[
7.2242524,
8.18871828,
0.51129256
],
[
7.5288978,
11.08283706,
2.28524899
],
[
3.4737393,
8.51914373,
3.73665264
],
[
8.71285209,
3.90270726,
4.70820119
],
[
1.01840656,
5.15763146,
8.41492455
],
[
7.79564075,
7.26704592,
4.68740535
],
[
6.10396609,
0.42163072,
6.71294069
],
[
10.6087589,
10.10358747,
5.35376944
],
[
3.69311804,
8.4299728,
1.80046282
],
[
0.12914805,
4.78334081,
3.16920391
],
[
10.31099813,
2.34700467,
4.23913817
],
[
3.5867024,
6.19103052,
8.119999
],
[
9.70487666,
7.57274622,
6.57523713
],
[
8.10044635,
9.8709186,
7.96179983
],
[
1.19190085,
6.37123666,
5.93123315
],
[
8.23978963,
8.72444766,
10.20522691
],
[
9.41135178,
1.24970762,
7.36034217
],
[
1.67146908,
8.75593033,
7.88900191
],
[
3.69525219,
6.19159043,
0.00683217
],
[
2.86932021,
0.08265157,
6.6304398
],
[
9.81523816,
4.54689829,
0.34889545
],
[
1.73254204,
3.61376371,
4.82067746
],
[
1.92784459,
4.01689951,
10.51331287
],
[
3.93566391,
2.22676471,
10.58514902
],
[
8.73366165,
0.7182829,
0.97494889
],
[
5.44933126,
3.79250132,
0.62718163
],
[
8.59571677,
9.47094567,
1.28785353
],
[
11.10005481,
9.72725728,
11.05114049
],
[
2.60591415,
5.19737666,
2.10934932
],
[
2.37879449,
8.5830509,
10.94255241
],
[
6.74325494,
4.4080551,
5.33390421
],
[
10.28816263,
7.49652825,
3.39250528
],
[
8.57743699,
10.76189863,
4.10456633
],
[
0.9880633,
0.73363636,
10.17558836
],
[
3.14212107,
10.75133813,
10.33276888
],
[
10.06688448,
6.37217974,
8.97072412
],
[
9.81646923,
4.63259853,
6.23355701
],
[
8.35936126,
6.66602773,
1.51423077
],
[
6.1974247,
9.89934625,
1.20627284
],
[
5.97909631,
5.58895302,
2.60017403
],
[
5.4334444,
8.22915957,
3.79872827
],
[
2.15912514,
8.99834863,
5.33332051
],
[
9.43897266,
0.86888673,
9.90903778
],
[
6.58477446,
6.18795228,
11.08306524
],
[
4.46579661,
8.80169232,
6.69190318
],
[
0.28541224,
10.70875964,
8.20607776
],
[
4.72911078,
4.46059634,
9.56011219
],
[
1.97853266,
1.1940342,
3.92816397
],
[
1.59542694,
2.51932012,
7.88171112
],
[
0.42954917,
6.31745891,
0.5372659
],
[
3.47890557,
11.20244563,
1.45751855
],
[
6.0080108,
0.99505001,
2.535813
],
[
4.49832103,
1.7054319,
5.02012617
],
[
6.82060485,
6.98152764,
8.29570233
],
[
6.50689626,
0.79763451,
9.82009729
],
[
3.63482512,
6.55336373,
4.8623156
],
[
0.39301261,
0.98021668,
6.17614599
],
[
1.75411,
7.43832902,
3.13555843
],
[
8.71711235,
4.38623483,
2.73368712
],
[
10.89801877,
3.12728695,
9.66381021
],
[
2.85475154,
2.41077112,
1.76884476
],
[
7.65659362,
3.21825191,
11.26792046
],
[
11.222462,
2.41223105,
1.36148327
],
[
4.11392193,
10.47480701,
4.11060113
],
[
7.91937689,
2.09646445,
5.36707996
],
[
5.4668958,
8.34097544,
10.55574567
],
[
6.74649904,
2.68867176,
8.03401484
],
[
3.92258405,
3.30023923,
7.01006021
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2269"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9750920826333362993969808
|
9750920826333362993969808039681593214582806166529733580257619665252971992529935314250220963003786469960825100337984400041295956033025793076826187220233185
| 2025-04-16T18:54:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.416214
|
[
[
0.39962698,
-0.63059746,
-0.04602109
],
[
-1.02147,
0.97807411,
0.71258679
],
[
-0.56172248,
0.51366971,
-0.17013142
],
[
0.53596664,
0.12959574,
1.20433794
],
[
0.26072963,
0.46391834,
-1.12515806
],
[
1.18601005,
-0.1604459,
0.16796115
],
[
-0.08292169,
0.24824295,
-0.5550921
],
[
0.00097473,
0.91426006,
-0.47456589
],
[
-0.72742752,
-0.33127406,
1.79286735
],
[
-0.19041476,
-0.16014761,
0.69224954
],
[
-0.09796927,
0.17406014,
-0.28950387
],
[
-0.44032334,
-1.02976482,
1.1285609
],
[
1.29399978,
-2.31491504,
-1.00339582
],
[
-0.03259062,
-0.12828542,
-0.44118495
],
[
1.19268004,
-0.11973182,
1.30710967
],
[
0.2436493,
-0.03599596,
-0.45064473
],
[
0.46081006,
0.49717858,
-0.11735962
],
[
0.0904663,
-1.10506812,
0.57576679
],
[
-0.28652609,
-0.20013314,
0.15648864
],
[
-1.44847932,
1.96360162,
-0.37276093
],
[
0.78447783,
-0.4258565,
-0.26902108
],
[
-0.13848686,
-0.58308786,
0.42546089
],
[
0.16168427,
0.0230075,
-0.11314924
],
[
1.06865187,
-0.73144656,
0.1026526
],
[
0.28966531,
-0.22739968,
0.42751878
],
[
-0.73405733,
1.13650834,
-0.39096616
],
[
-0.65579845,
-0.95113754,
-0.08088338
],
[
-0.66898874,
0.77876911,
-0.62221017
],
[
-0.32363288,
-0.90473074,
-0.81878518
],
[
0.00291099,
0.62670568,
0.36508526
],
[
-0.71870904,
0.71492244,
1.048946
],
[
-0.93329817,
0.86962231,
-0.32571226
],
[
-1.20644689,
0.43966204,
-0.44232207
],
[
-0.48262553,
0.1683382,
0.15636548
],
[
-0.2015087,
0.31172863,
-0.54026137
],
[
0.23406678,
0.00848298,
0.14668574
],
[
0.53163076,
-0.39572458,
-0.7571171
],
[
1.21937652,
-1.45243047,
0.25206855
],
[
-0.84219384,
0.19182003,
0.05804159
],
[
0.22819003,
0.56339674,
0.38763649
],
[
0.17999284,
0.54623634,
-0.80613699
],
[
0.47052716,
-0.2868878,
-0.10060917
],
[
0.58894726,
0.33699635,
-0.01623411
],
[
-0.13175026,
0.12512709,
1.04208573
],
[
0.29122232,
-0.25128146,
-0.12060429
],
[
0.58299894,
-0.13169688,
-0.00355975
],
[
-0.17072124,
-0.39642479,
0.22712701
],
[
-2.26655957,
1.07166694,
0.62470193
],
[
-0.0674265,
-0.01722333,
0.23096399
],
[
0.61850413,
-1.2623073,
0.77707853
],
[
-0.11819159,
-0.40912526,
1.23206266
],
[
0.04583196,
-0.2077816,
0.11668876
],
[
-0.26488085,
-0.11200018,
-0.40348295
],
[
-0.38712901,
-0.82684759,
-0.25862151
],
[
-0.37417259,
-0.72882636,
0.22059729
],
[
-0.72070822,
0.36437462,
0.75092811
],
[
-0.02994003,
-0.10303795,
-0.3986382
],
[
-0.2369664,
0.5938274,
-0.66928159
],
[
0.56983123,
0.17532173,
0.49567612
],
[
-0.10172532,
0.45301487,
-0.43548427
],
[
-0.28091002,
0.6426172,
-0.77697617
],
[
0.35817338,
-0.09502508,
0.35859531
],
[
-0.33031341,
0.24405438,
-0.04053498
],
[
0.42583952,
-0.11711692,
0.47517402
],
[
-0.76241449,
-1.19501903,
0.06638813
],
[
1.06070366,
0.50785061,
0.78357475
],
[
-0.03773891,
-0.08576354,
-0.41537037
],
[
0.31840773,
-0.33007956,
-1.13033359
],
[
0.18991486,
0.31590915,
-0.28905431
],
[
0.04802734,
-1.56061513,
0.0305653
],
[
-0.18974511,
0.54816962,
-0.05555951
],
[
-0.45922505,
0.92930898,
-0.27214252
],
[
0.01702809,
1.13578637,
-0.72531687
],
[
0.39799302,
0.32887205,
-0.36954598
],
[
-0.64399097,
-0.03343372,
-0.45710125
],
[
0.14880252,
0.68264958,
0.30775756
],
[
0.31962613,
0.08935032,
0.1914729
],
[
0.49109019,
-0.24047453,
0.02281398
],
[
0.78209776,
-0.9711241,
-0.51727673
],
[
-0.17369114,
-0.14252003,
-0.161919
],
[
0.00197843,
-0.04001438,
0.08493099
],
[
-0.8044661,
0.18015542,
0.18149405
],
[
-0.02089399,
-0.47677481,
0.26045648
],
[
0.0995036,
0.20600778,
0.04519531
],
[
-0.51344077,
0.29578257,
-0.01233017
],
[
0.30558107,
0.29187462,
-0.44450018
],
[
-0.2542713,
0.20264336,
0.200586
],
[
0.33034869,
-0.31009185,
-1.6470568
],
[
-0.03818963,
0.32148618,
-0.23889793
],
[
0.05867402,
0.20452264,
0.49817898
],
[
0.22625645,
0.0882291,
0.33192133
],
[
0.96648772,
0.04480728,
-0.64101179
],
[
0.99928098,
-0.87504044,
0.0566883
],
[
0.42689885,
-0.08747475,
0.17344945
],
[
0.18855603,
0.32614441,
0.35036215
],
[
-0.49115774,
0.12466414,
-0.30623014
]
] |
[
[
0.05597007345870766,
0.0005077218637691908,
-0.004651456820209269
],
[
0.0005077218637691908,
0.04252069852073078,
0.003594188864848527
],
[
-0.004651456820209269,
0.003594188864848527,
0.03736039634638513
]
] | true
| null | null | null | null | null | 2.835502
| 0.909853
| null |
CO_2449937659175867354671233
|
2449937659175867354671233994147265002422574302065041675980997450395095031529994098686683588974259508811684542957837508999402024404658616234888415738543610
|
10889953130452115705393798175957314526579305526293384498881052209514830806572027193202854317312048409448871585198419184244160810614614168610412637029788377
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24902492,
1.45092724,
8.33729696
],
[
1.0782599,
10.22531681,
6.33441812
],
[
2.04806551,
5.67242848,
4.01139097
],
[
2.20895001,
7.11014002,
0.7564304
],
[
11.2823159,
5.10712454,
10.27232584
],
[
9.1251501,
8.42056304,
4.80321183
],
[
7.54162802,
0.40081924,
8.50646699
],
[
5.91507868,
2.5061042,
6.39953358
],
[
9.75726326,
2.38559142,
11.25596541
],
[
9.71035733,
0.62476198,
5.34808133
],
[
1.37456958,
9.66360684,
9.61610951
],
[
5.78134931,
6.52610857,
4.37852689
],
[
4.50340924,
10.70202728,
6.13244677
],
[
5.90914313,
2.61752603,
10.30217672
],
[
5.15860002,
6.51251923,
9.57891845
],
[
10.93607134,
6.0707048,
7.09055123
],
[
7.17023457,
4.77385197,
1.29927463
],
[
4.08421188,
1.30539995,
3.08750255
],
[
8.44820805,
7.89803927,
8.43743025
],
[
10.20161222,
5.66704932,
2.14497022
],
[
2.35155473,
2.16827092,
5.98530729
],
[
4.65309346,
10.12975126,
0.06013805
],
[
0.82437021,
2.63068678,
3.0870735
],
[
9.43434805,
10.39758853,
11.18789452
],
[
2.90717394,
7.55615443,
6.57253322
],
[
2.30018507,
1.1668085,
0.1616318
],
[
2.91942843,
4.35002332,
8.55128714
],
[
3.60211682,
4.19771076,
0.59358215
],
[
7.30260712,
8.08794645,
0.57505675
],
[
7.57368498,
11.00427444,
2.42627414
],
[
3.33923657,
9.00170705,
3.19028401
],
[
8.62668871,
3.76895545,
4.83592727
],
[
1.061017,
5.29152115,
8.36679787
],
[
7.41556626,
7.51648718,
4.84624656
],
[
6.060273,
0.37689927,
6.94605765
],
[
10.60929264,
10.03690989,
5.38268835
],
[
3.26175275,
8.92760589,
1.19785487
],
[
0.2266036,
4.79040207,
3.15560108
],
[
10.50442099,
2.05664368,
4.16318361
],
[
3.65361643,
6.17459678,
8.02239707
],
[
9.56819004,
7.64880036,
6.73810373
],
[
7.78491042,
9.83024313,
8.1349778
],
[
1.12167791,
6.48590294,
5.76862837
],
[
8.48811447,
8.68116799,
10.35165196
],
[
9.30542048,
1.0771649,
7.31467354
],
[
1.50403383,
8.65677739,
7.65559277
],
[
3.82718708,
6.27458698,
11.23616713
],
[
2.94910347,
0.14391419,
6.78492741
],
[
9.9785533,
4.35938108,
0.45620794
],
[
1.89179928,
3.75259773,
4.67500629
],
[
2.00538528,
4.4152829,
10.44215445
],
[
3.7650071,
2.28121057,
10.7251586
],
[
8.9709242,
0.63594651,
1.26040215
],
[
5.50793416,
3.72099644,
0.88605349
],
[
8.65378525,
9.44270654,
1.46636829
],
[
11.26412393,
9.82171685,
10.93586185
],
[
2.79524024,
5.28968451,
2.10431028
],
[
1.78954623,
7.86567935,
10.35170022
],
[
6.67297388,
4.24071264,
5.38658469
],
[
9.98731217,
7.11381782,
3.66382515
],
[
8.41184994,
10.4512872,
4.25562709
],
[
0.94907718,
1.02096874,
9.99044649
],
[
3.012338,
10.68308688,
10.3438348
],
[
10.00205056,
6.33441993,
8.97937197
],
[
9.93776544,
4.83910804,
5.97236894
],
[
8.26793722,
6.54715502,
1.39291473
],
[
6.1892238,
9.76801874,
1.44563838
],
[
6.0957388,
5.45854343,
2.87016539
],
[
4.93999826,
8.0287321,
3.48793636
],
[
2.38961273,
9.27717183,
5.16137236
],
[
9.24399901,
0.64298545,
9.91217153
],
[
6.5689635,
6.06197663,
11.12382885
],
[
4.44447836,
8.76720652,
6.91162555
],
[
0.16797102,
10.66059738,
8.22753638
],
[
4.83545312,
4.41891934,
9.6971567
],
[
1.97859656,
1.22131281,
3.9635806
],
[
1.44507338,
2.76351455,
7.70511129
],
[
0.19386358,
6.34371435,
0.63735534
],
[
3.42797074,
0.15089183,
1.51925588
],
[
6.06760322,
0.98863261,
2.68488882
],
[
4.43009628,
1.88182123,
5.07104593
],
[
6.87724682,
6.81800562,
8.44795563
],
[
6.16701187,
0.54768863,
10.16653502
],
[
3.74161101,
6.23737847,
5.08955298
],
[
0.48459719,
0.93419831,
6.24363771
],
[
1.92110917,
7.52197974,
2.98786425
],
[
8.70349751,
4.24522656,
2.84994067
],
[
10.63444843,
3.17293688,
9.70657643
],
[
2.8400562,
2.61262237,
1.88341609
],
[
7.74613152,
3.00806653,
11.10440513
],
[
0.27975188,
2.0092874,
1.15041702
],
[
4.07602096,
10.76406235,
4.13462601
],
[
7.8477219,
2.01079106,
5.30328711
],
[
5.36001871,
8.50677288,
10.50571516
],
[
6.62275701,
2.43449441,
8.3403616
],
[
4.01926648,
3.14829681,
7.22099492
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1090"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9749381008412854687366324
|
9749381008412854687366324808205561028335711976450958264182036405016094263151796672957414912230563073037741820429100689653868492148692017533808118430715074
| 2025-04-16T20:51:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.476663
|
[
[
0.6340861,
0.94305347,
0.25739649
],
[
-0.2175661,
-0.65131291,
0.37820269
],
[
-1.58397835,
-0.84358997,
-0.59230835
],
[
-0.48235864,
-1.70247443,
1.68811962
],
[
-0.19568601,
-0.05705617,
-0.14869657
],
[
0.69063674,
-0.25842842,
-0.02983517
],
[
0.07371297,
-0.31452615,
-0.04463079
],
[
0.05375966,
-0.37431473,
0.77876321
],
[
0.11301066,
1.12248513,
1.10010341
],
[
-0.57222956,
0.37734093,
0.47635117
],
[
-0.78974349,
-0.88418529,
-1.14779128
],
[
-0.14883409,
-0.06186403,
0.22075266
],
[
-0.23849399,
0.67421446,
0.32500133
],
[
0.48231099,
-0.24301247,
0.47307031
],
[
0.79266004,
-1.95636799,
-1.50587842
],
[
-0.69845873,
1.23156449,
0.39307531
],
[
0.89808002,
-0.01026571,
-0.78138491
],
[
0.61140879,
-0.24123347,
0.17331213
],
[
-0.02592517,
-1.61371712,
0.46576
],
[
1.72196042,
-0.94127551,
-0.19585202
],
[
0.42831909,
0.1964176,
-0.06617058
],
[
-0.80090655,
-0.24570019,
0.67627515
],
[
0.12522133,
1.11910327,
1.16706477
],
[
-1.32426793,
-0.30097677,
0.58869947
],
[
-0.97039017,
0.09407226,
0.91125736
],
[
-0.5432723,
0.8386953,
0.68850054
],
[
-0.58506546,
0.80842709,
0.59829605
],
[
-1.56419802,
1.67658754,
0.22449236
],
[
0.82525916,
-0.55439121,
0.49331488
],
[
0.43369968,
0.8373396,
-0.45575268
],
[
-1.084786,
1.45703432,
0.50939052
],
[
-0.39548121,
-1.08164978,
-1.29566191
],
[
-0.15084631,
-0.0232773,
-0.74787194
],
[
-0.018095,
0.05116363,
0.01649512
],
[
-0.00463268,
-0.51091821,
-0.321377
],
[
-0.10564101,
-0.50281611,
-0.46005842
],
[
0.0527415,
0.67700362,
-1.53980694
],
[
-0.41409892,
-0.53449683,
0.69279816
],
[
0.36282474,
0.25563788,
0.61767774
],
[
-0.57872021,
-0.15639427,
-0.32706882
],
[
0.22414638,
-1.02905937,
-0.31825823
],
[
-0.70605047,
0.81289712,
-0.39677215
],
[
1.48596373,
0.16564907,
-0.14202664
],
[
-0.03516999,
0.49352971,
0.17390692
],
[
-0.24647595,
0.92044904,
-0.34885498
],
[
0.11682638,
0.76742887,
-0.23650357
],
[
0.16736856,
1.05969805,
-0.30573602
],
[
0.11999749,
-0.62123357,
-0.5146242
],
[
0.01028106,
0.02358848,
0.4302882
],
[
0.39849691,
-1.06584547,
-0.10531993
],
[
0.53368839,
-0.38961401,
0.43168634
],
[
-0.27077061,
0.39910678,
-0.13084239
],
[
0.33180742,
-0.31234247,
0.09520718
],
[
0.83706037,
-0.36501547,
-0.25350378
],
[
-0.3556287,
-0.52454293,
0.14773301
],
[
0.33206382,
-0.4233084,
0.40829008
],
[
0.47434151,
0.00922375,
-0.28711807
],
[
-0.08952177,
0.32275375,
0.27499386
],
[
0.71773796,
1.39644717,
0.05224898
],
[
-0.84266925,
0.50274635,
0.65451661
],
[
0.66819751,
-0.39807858,
-0.26821629
],
[
-0.07179869,
-0.48742315,
-0.12949438
],
[
1.09828614,
0.99579405,
0.04900481
],
[
0.94237935,
-0.12181979,
-0.3158672
],
[
-0.19443174,
-0.19141742,
-0.11914004
],
[
-2.47738187,
0.96736149,
-1.30308167
],
[
0.55321806,
-0.33128036,
-0.0756832
],
[
0.64678628,
0.34465624,
0.3793942
],
[
0.84701019,
0.26591886,
-0.14225686
],
[
0.31482599,
-0.14276608,
-0.11975866
],
[
0.48683939,
-0.23596233,
-0.40906209
],
[
-0.06933486,
-0.22700135,
0.94757901
],
[
0.256298,
0.74221199,
-0.24183269
],
[
0.50096782,
-0.41843671,
-1.02682734
],
[
0.283179,
-0.09464493,
1.01339373
],
[
-0.37837382,
0.61045591,
0.31382452
],
[
-1.12055636,
-0.02213367,
-0.18988486
],
[
0.319638,
0.63112727,
-0.16837796
],
[
0.29294027,
-0.98212595,
-1.42691023
],
[
-0.62182209,
0.14836001,
-0.03931869
],
[
0.13638472,
0.56373912,
0.82550392
],
[
-0.32819469,
0.24143764,
0.17881094
],
[
-0.09866153,
0.13863584,
-0.23539428
],
[
-0.31191039,
-0.18487645,
-0.02188282
],
[
0.79947902,
0.47003173,
0.58174859
],
[
0.40576864,
-0.24798843,
0.79229729
],
[
-0.22089535,
-0.14376909,
0.41251138
],
[
0.09118263,
-0.08367664,
0.33098929
],
[
-0.05947213,
-0.15971643,
-0.92354918
],
[
0.01265761,
0.09116342,
-0.44528537
],
[
-1.21157215,
-0.48684467,
-1.8825107
],
[
-0.04992166,
-0.92250298,
-0.1952879
],
[
-0.42927009,
-0.24025156,
0.72991272
],
[
0.72413105,
0.95273637,
0.87762233
],
[
-0.14592415,
-0.49140059,
-0.2092312
],
[
0.33351258,
-1.01085526,
-1.46192843
]
] |
[
[
0.026447540526987574,
-0.009433489943482766,
0.005714609788419153
],
[
-0.009433489943482766,
0.018126378760600626,
0.008447872659158953
],
[
0.005714609788419153,
0.008447872659158953,
0.030195941871778934
]
] | true
| null | null | null | null | null | 2.961626
| 1.019279
| null |
CO_8357888592838635539002845
|
8357888592838635539002845960320233055038655901130028024687550082736634433590326028274588523924357545745915744392805899365266996021165178609466465412664629
|
5278476076578343445474834517323109476256531028847438216424430706819859166106501530751139199140567029863810353327082764198124826460125220719032501438217199
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1262052,
1.58995488,
8.87039596
],
[
1.06780555,
10.4876315,
6.36008839
],
[
1.92560156,
5.69168554,
4.08288871
],
[
2.2132489,
7.01702743,
0.85998646
],
[
10.72558946,
5.34345241,
10.32916121
],
[
9.13259169,
8.61425747,
5.01405092
],
[
7.5674739,
0.25953917,
7.80072024
],
[
5.82237078,
2.50948641,
6.07556574
],
[
9.63562081,
2.48756441,
0.22189232
],
[
9.70240399,
0.64986351,
5.24491625
],
[
1.45441822,
10.00380018,
9.73723103
],
[
5.95152562,
6.35269676,
4.55272939
],
[
4.50426225,
10.17614464,
5.9856883
],
[
6.19303551,
2.93960727,
9.89610102
],
[
5.15560222,
6.60854454,
9.50529064
],
[
10.91177013,
5.91014161,
7.23584219
],
[
7.25062249,
5.07404599,
1.25495864
],
[
3.94317529,
0.93604559,
3.02544493
],
[
8.29651114,
7.96303124,
8.18493036
],
[
10.05711875,
6.16948704,
2.32516503
],
[
2.44084519,
2.1371423,
5.8512395
],
[
4.21894279,
9.50049439,
0.33687265
],
[
0.499824,
2.79469562,
3.30399702
],
[
9.26225353,
10.61567378,
10.84453899
],
[
2.75216007,
7.55115628,
6.89172406
],
[
3.28273553,
1.10554667,
11.02638746
],
[
3.05431161,
4.12610675,
8.57969769
],
[
3.69755923,
4.04653603,
0.8133035
],
[
7.22751916,
8.22740371,
0.28443235
],
[
7.4577856,
10.95788231,
2.3248767
],
[
3.5073756,
8.38428186,
3.68599459
],
[
8.60104902,
3.91447232,
4.90958861
],
[
0.84841944,
5.35853272,
8.82403668
],
[
7.6577643,
7.20201237,
4.94986777
],
[
5.81866488,
0.30818928,
6.61616071
],
[
10.58115615,
10.10329936,
5.50718901
],
[
3.93744933,
7.99870029,
1.80060489
],
[
0.19831031,
4.91454608,
3.11733632
],
[
9.98269572,
2.37264571,
4.05147651
],
[
3.55569637,
6.18346929,
8.19702341
],
[
9.80838571,
7.71143341,
6.77858127
],
[
8.0122101,
9.60845108,
7.16256378
],
[
0.99260249,
6.43383357,
5.97292001
],
[
8.3926204,
8.6379564,
10.06518732
],
[
9.42571221,
0.71853079,
7.2338091
],
[
1.5415743,
8.65166017,
8.0746186
],
[
3.32254712,
5.76742642,
11.06407113
],
[
2.88314475,
0.17291048,
6.55804703
],
[
9.50037226,
4.68009235,
0.52802903
],
[
1.70967278,
3.87609313,
5.00657183
],
[
2.90204901,
3.17575862,
10.37154189
],
[
5.14326638,
1.39488233,
10.43516061
],
[
8.65592575,
0.82755052,
1.13327133
],
[
5.57862818,
4.06466614,
0.7193413
],
[
8.56624192,
9.60859281,
1.13244291
],
[
11.02846417,
9.86575901,
10.56339232
],
[
2.76256083,
5.00623614,
2.34056733
],
[
2.30216593,
8.5444995,
11.01449256
],
[
6.43307018,
4.27049497,
5.23430555
],
[
10.20344648,
7.6116102,
3.66509134
],
[
8.32975635,
10.59308662,
4.18188893
],
[
1.39098667,
0.91311628,
10.24261919
],
[
3.35382121,
10.56502083,
10.13063508
],
[
9.56495058,
6.28121874,
8.99369558
],
[
9.82805256,
4.59848412,
6.27434113
],
[
8.46274013,
6.90483054,
1.47112817
],
[
6.0388265,
9.72963411,
1.24673259
],
[
5.96604784,
5.86878852,
2.68487749
],
[
5.19825424,
8.37946612,
4.7456423
],
[
2.30585733,
9.03896156,
5.42890238
],
[
9.94285717,
1.08000612,
10.17891709
],
[
6.6992692,
6.28308698,
10.95055707
],
[
4.29417169,
8.70235062,
7.29180145
],
[
0.43533166,
11.04950835,
8.21082586
],
[
5.07126651,
4.44882924,
9.19056477
],
[
2.05270802,
1.47993225,
3.74546034
],
[
1.72727754,
2.60167599,
7.84269339
],
[
0.24389918,
6.3200263,
0.62879247
],
[
3.40746675,
11.12253547,
1.39032638
],
[
6.00008612,
0.81316052,
2.76752713
],
[
4.34308578,
1.92490026,
4.82121528
],
[
6.63208259,
6.91027246,
8.18763733
],
[
7.68169843,
11.12840044,
9.65096624
],
[
3.66801958,
6.52122587,
4.87111051
],
[
0.39441974,
0.98991738,
5.63492177
],
[
1.73878009,
7.44225188,
2.90105904
],
[
8.60375985,
4.7848456,
3.06127079
],
[
10.69596268,
3.36093787,
9.85600607
],
[
3.43856739,
2.23620631,
1.54649518
],
[
7.7115041,
3.14381506,
11.19235847
],
[
0.00956078,
2.52139365,
1.52803469
],
[
3.90690486,
10.47565628,
4.02582232
],
[
7.84276375,
2.088696,
5.32545066
],
[
5.25370186,
8.34511911,
10.38438088
],
[
6.80584584,
2.34869481,
8.05151583
],
[
4.05427876,
3.28342561,
7.08643169
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5564"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9754346960205271857029451
|
9754346960205271857029451440382289810827493532158850033107503677987736135575669549573989525388641537933610171298605030840975361428811568152053776246686862
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.278749
|
[
[
-0.63710383,
-0.72625526,
0.08353702
],
[
0.08780339,
-0.08745353,
-0.4361168
],
[
0.52688085,
0.22667495,
0.22579297
],
[
-0.44422467,
-0.10589043,
-0.88296823
],
[
-0.56792363,
0.05358904,
-1.29472481
],
[
-0.09218553,
0.21953401,
-0.17201665
],
[
-0.18043923,
0.72572834,
-1.51341783
],
[
1.96366758,
-0.90344445,
0.9988758
],
[
-0.43725251,
-1.30578998,
-0.6526755
],
[
0.20633272,
1.02730985,
-0.18928888
],
[
-0.18370652,
0.05884108,
0.28666286
],
[
-0.36507032,
0.50566202,
-0.68494942
],
[
0.58087423,
0.60324303,
0.71068591
],
[
-0.46637522,
-0.29549732,
-0.09380354
],
[
0.25001636,
-0.82590972,
0.57114397
],
[
-0.73330065,
0.38288684,
-0.25735665
],
[
-1.10759996,
-1.29843075,
0.51589874
],
[
0.71442552,
-0.81289843,
-0.29295385
],
[
-0.34032879,
0.09704851,
0.2960131
],
[
-0.14216989,
0.05961809,
0.97782647
],
[
-1.02184008,
-0.08584712,
-0.38609398
],
[
0.51128497,
1.51792916,
-0.59901926
],
[
-0.24422407,
0.17365441,
0.77119552
],
[
1.6882664,
0.77755211,
-0.50419547
],
[
0.61433725,
-0.51731535,
0.22763718
],
[
0.90012708,
-0.85027038,
0.72864552
],
[
0.63167683,
0.23223294,
0.30443099
],
[
1.30079065,
-0.15469176,
0.45159788
],
[
-0.25067565,
-0.41702973,
0.18118706
],
[
-0.28542011,
1.3582384,
0.49196791
],
[
0.41659964,
0.8488477,
0.57781954
],
[
-0.82523852,
-1.49075163,
0.69256894
],
[
0.44159003,
-0.31393023,
-0.60136545
],
[
0.9524348,
0.45477737,
0.17068438
],
[
0.02493653,
0.0200846,
-0.1006036
],
[
0.23847794,
-0.4654556,
0.39598454
],
[
0.2805368,
-0.36499442,
0.1141118
],
[
-0.28695348,
0.52689889,
-0.95580246
],
[
-0.62759264,
0.07934881,
0.13621142
],
[
-0.53388806,
-0.09242401,
0.06230825
],
[
0.58935387,
0.11250198,
-0.25032171
],
[
0.16128673,
-1.70947196,
0.33342438
],
[
-0.36456619,
-0.59729972,
0.40198544
],
[
0.18922998,
0.38517752,
0.35979081
],
[
0.3960277,
-0.10057611,
0.16662951
],
[
-0.35470198,
-0.74780945,
0.60385189
],
[
0.03274887,
-0.21956823,
0.49105064
],
[
-0.36478,
0.40059329,
-0.59447479
],
[
0.05661235,
0.4966191,
0.53353827
],
[
0.46245576,
0.64407286,
-0.20664073
],
[
-0.62913215,
-0.25886905,
0.21287172
],
[
0.18291125,
0.87587785,
-0.24030537
],
[
0.02141529,
0.0041626,
-0.12389011
],
[
-0.78573196,
0.46866371,
-0.30348736
],
[
-0.31954296,
-0.84014743,
-0.92984268
],
[
-0.20099071,
0.27772512,
-0.23575436
],
[
0.16226264,
-0.25214756,
-0.09647427
],
[
-0.22502878,
-0.80460514,
0.44312841
],
[
0.0656492,
0.30358016,
0.13813494
],
[
-0.58509419,
-0.95452903,
-0.19054997
],
[
-0.89622214,
-0.65925414,
-0.51948722
],
[
-0.42084721,
-0.31532386,
-0.72714602
],
[
-0.94813491,
0.4653934,
-0.61471339
],
[
0.22442651,
-0.18423187,
-0.36586872
],
[
0.49235936,
0.54175211,
0.78845915
],
[
0.92996211,
0.93669139,
0.0014034
],
[
-0.24415935,
-0.11750882,
-0.58743319
],
[
-0.38105416,
0.32991776,
-0.2297912
],
[
-0.73666292,
-0.94846566,
-0.20405158
],
[
-0.04467942,
0.70607014,
-0.68847319
],
[
-0.06409155,
0.01551714,
0.76816552
],
[
0.03618446,
0.99227667,
-0.26855054
],
[
-0.4021693,
-0.72734366,
0.22809494
],
[
0.20520967,
0.24784926,
0.29482774
],
[
-0.68674067,
0.09831308,
0.40593609
],
[
-0.10504864,
-0.03276805,
0.62831292
],
[
-0.33749561,
-0.36401546,
0.29066939
],
[
-0.57429675,
0.64462323,
0.29408351
],
[
-0.36725278,
0.79535572,
1.21697898
],
[
0.71366336,
-0.59339671,
0.84627991
],
[
0.3149521,
-0.08622314,
-0.68368449
],
[
0.44212695,
0.24270754,
-0.44044305
],
[
-0.6543743,
0.88661821,
0.89798207
],
[
-0.16283498,
0.52707391,
-0.7382579
],
[
0.67845065,
-0.29667735,
-0.55287704
],
[
-0.05260584,
-0.78639954,
0.25227294
],
[
0.75133003,
-0.10979682,
-0.05950576
],
[
0.69881311,
0.79197972,
-0.11053148
],
[
0.28874716,
0.16752091,
-0.40160731
],
[
-0.24400252,
0.28774898,
-0.54092798
],
[
0.12297589,
0.20425336,
-0.11902475
],
[
-0.75800115,
0.22742648,
-0.67501965
],
[
0.34459302,
0.26700525,
-0.43327815
],
[
0.25083596,
-0.16363067,
0.46569919
],
[
0.33484748,
-0.59889977,
0.78080896
],
[
0.22760061,
0.26689513,
-0.19177254
]
] |
[
[
0.040768302752654924,
-0.005006469902172723,
-0.0002400333427708946
],
[
-0.005006469902172723,
0.03851972022234617,
0.005171710885322139
],
[
-0.0002400333427708946,
0.005171710885322139,
0.030269427140800782
]
] | true
| null | null | null | null | null | 2.381167
| 0.906845
| null |
CO_6695203521998448585397622
|
6695203521998448585397622298557741392275396209652184437585806273810395787393834543898805369836841015536722602050800214108158795632164618339429346441480149
|
7844255164213889381284752617416190803549164814036996047215560382483168344739943373424893124821373372815853069443276303637202752307963617596554265921392468
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18241407,
1.48127107,
8.44734814
],
[
0.99514461,
10.39446871,
6.50029985
],
[
1.83292051,
5.59951024,
4.15338367
],
[
2.34541638,
7.05886927,
1.18342453
],
[
0.00701594,
4.99678185,
10.30474059
],
[
9.32861196,
8.51673643,
4.70203757
],
[
7.59055038,
0.52218026,
8.18331986
],
[
5.69440588,
2.76935731,
6.19244366
],
[
9.66978054,
2.38995035,
0.09765201
],
[
9.59488462,
0.7055035,
5.31754218
],
[
1.39601053,
10.01676402,
9.76973188
],
[
6.08547287,
6.32612454,
4.53497926
],
[
4.49698142,
10.78056022,
6.00822085
],
[
6.10781724,
2.73563637,
10.13750747
],
[
5.19348915,
6.53671564,
9.52524459
],
[
10.89972761,
5.96744274,
7.15602516
],
[
7.2820765,
4.90533028,
1.19532101
],
[
3.83914021,
0.96026749,
2.96701844
],
[
8.40726045,
8.03483307,
8.26352243
],
[
10.23719653,
5.92797715,
1.99363076
],
[
2.40666235,
2.12513648,
6.05023898
],
[
4.11942821,
9.48474597,
0.23623372
],
[
0.77712892,
2.59235539,
3.03821968
],
[
9.27206197,
10.36936934,
11.13648622
],
[
2.88299633,
7.73541399,
6.80194689
],
[
2.66202443,
1.21953929,
11.213472
],
[
2.85539437,
4.33610531,
8.52353156
],
[
3.5927338,
4.24035666,
0.54085499
],
[
7.18892991,
8.08706536,
0.41738826
],
[
7.36386158,
10.90434712,
2.30106685
],
[
3.63372774,
8.41666285,
3.86303423
],
[
8.78316272,
3.82209785,
4.64988618
],
[
1.03272031,
5.43795979,
8.54865461
],
[
7.8129608,
7.19078603,
4.82839742
],
[
6.0136613,
0.54397548,
6.77676243
],
[
10.59655346,
10.16019048,
5.40082231
],
[
3.70726265,
8.41609886,
1.86421635
],
[
0.18390773,
4.75056295,
3.2433599
],
[
10.40094423,
2.22705339,
4.17799768
],
[
3.68005813,
6.33084285,
8.11201745
],
[
9.70584352,
7.63733803,
6.69070191
],
[
8.02922834,
9.98008721,
7.75555906
],
[
1.19848785,
6.50092275,
5.95382756
],
[
8.33065966,
8.72162536,
10.21313075
],
[
9.31365876,
1.23893808,
7.2928466
],
[
1.88860865,
9.05903163,
7.95316785
],
[
3.63676769,
6.18241723,
11.15881178
],
[
2.8135318,
0.13926092,
6.82180929
],
[
9.98040659,
4.46207394,
0.42273909
],
[
1.84064511,
3.58948585,
4.77165676
],
[
2.1214997,
3.96576154,
10.43701945
],
[
4.23661259,
2.04281189,
10.54622635
],
[
8.63834183,
0.61203946,
1.09960987
],
[
5.53869876,
3.76582612,
0.74620548
],
[
8.57056075,
9.42692708,
1.49008557
],
[
11.10816518,
9.76800922,
11.00451179
],
[
2.8215743,
5.23268203,
2.17860336
],
[
2.32070504,
8.60872536,
11.01539338
],
[
6.65455928,
4.33663712,
5.28494446
],
[
10.33801922,
7.60675277,
3.3441511
],
[
8.50139996,
10.6493298,
4.11310779
],
[
1.10831992,
0.85007741,
10.06684868
],
[
3.31142071,
10.7658156,
10.19033241
],
[
10.02155801,
6.28092893,
9.05315726
],
[
9.90678014,
4.66341004,
6.01039998
],
[
8.41040882,
6.62842801,
1.27830658
],
[
6.09475947,
9.60252844,
1.30870807
],
[
6.22748755,
5.54561681,
2.78493318
],
[
5.57886508,
8.20633086,
4.00066913
],
[
2.16921931,
9.00376902,
5.38373656
],
[
9.56030513,
0.73901382,
9.87514169
],
[
6.53824818,
6.10774201,
11.08272127
],
[
4.5296239,
8.94229986,
6.62576647
],
[
0.05946292,
10.69405354,
8.25443228
],
[
4.84719133,
4.41625769,
9.45791794
],
[
1.89618665,
1.13780541,
3.8308216
],
[
1.58576397,
2.834888,
7.82876099
],
[
0.5392429,
6.16740648,
0.58601242
],
[
3.37860438,
11.16898459,
1.26385845
],
[
5.73800346,
0.91976582,
2.34794729
],
[
4.26255046,
1.68532875,
5.06981622
],
[
6.7691271,
7.00125567,
8.34721247
],
[
6.77254817,
0.75864589,
9.88745045
],
[
3.75376388,
6.48951015,
5.05576395
],
[
0.36200692,
1.10898065,
6.38464213
],
[
1.84068476,
7.41253413,
3.14866649
],
[
8.72287716,
4.57326046,
2.80714669
],
[
10.61138249,
3.07524941,
9.70860431
],
[
2.73825826,
2.447134,
1.68630615
],
[
7.79233909,
3.1476167,
0.00709151
],
[
11.18035821,
2.06052349,
1.37570276
],
[
4.19242802,
10.47759091,
4.07104627
],
[
7.93128595,
2.05105549,
5.19948259
],
[
5.37714808,
8.38217535,
10.40563251
],
[
6.51481459,
2.80465203,
8.02673935
],
[
3.88035655,
3.35907019,
6.96361222
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1542"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9752343185762167598604180
|
9752343185762167598604180062137577525694672691430925370084748817176598684862254015883225461685611178870792176841821186273438429715373547085285884548519909
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.937226
|
[
[
-0.26132088,
-0.6148333,
0.65903266
],
[
0.06424668,
-0.21184253,
-0.57500767
],
[
0.04656422,
-0.48584711,
-0.06307107
],
[
-0.57879592,
0.97998277,
-0.32670737
],
[
0.6199161,
-0.51495659,
0.21890089
],
[
-0.17130839,
0.5406984,
-0.55726463
],
[
0.52741445,
0.70777499,
0.20158471
],
[
-0.69903395,
0.23746028,
0.31588049
],
[
-0.16697859,
0.49271949,
-0.36350093
],
[
1.30747621,
-0.17186256,
-1.57173506
],
[
-0.04605133,
0.12308987,
0.76243069
],
[
0.61440162,
-0.4328473,
0.4325835
],
[
-0.31227948,
0.45807208,
-0.04002274
],
[
-1.54856492,
1.46367289,
0.60326692
],
[
-0.61979991,
-0.95381862,
-0.39776189
],
[
0.85198497,
-0.9808568,
0.25541102
],
[
-1.5499766,
-0.87350816,
-0.33679513
],
[
-0.81375232,
0.19574135,
-0.99684241
],
[
-0.29822152,
-1.0035539,
-0.87975434
],
[
1.30042734,
-0.15248533,
0.08492589
],
[
0.16086626,
-0.00378121,
-0.74398355
],
[
-1.18243662,
0.84287115,
-0.26701994
],
[
1.15417494,
-0.57600117,
0.84727078
],
[
-0.10118531,
0.15683594,
-0.22373283
],
[
0.12922247,
-0.19688848,
0.6032494
],
[
0.04813936,
-0.97610479,
0.82668314
],
[
0.40937906,
0.48607672,
0.6900191
],
[
0.45580168,
-2.01267324,
-0.61738096
],
[
0.29182669,
-0.56145027,
0.48601248
],
[
0.09378999,
0.18363373,
0.48296761
],
[
-0.11794203,
0.11673799,
0.35553638
],
[
-0.30152466,
0.20480393,
-0.89821117
],
[
-0.78706568,
0.04277545,
-0.10016534
],
[
0.48098697,
-0.30816855,
-0.34240892
],
[
0.37332783,
0.01729769,
0.4773301
],
[
-1.26818538,
-0.2780757,
-0.39548043
],
[
-1.5078125,
-1.56200703,
0.84439899
],
[
-0.31403867,
-0.10339106,
0.27246808
],
[
-0.55692348,
-0.20103197,
1.0534473
],
[
-0.53386948,
0.19948208,
-1.20388735
],
[
-0.06021333,
-0.21521396,
0.58468742
],
[
-0.55938358,
-0.36814169,
0.31427344
],
[
-0.6940278,
0.42468818,
-0.40267058
],
[
0.02480452,
0.46389374,
-0.87375874
],
[
-0.41978233,
0.73279319,
0.65813217
],
[
0.28486899,
-0.68946128,
0.25174273
],
[
-0.02469705,
0.14162899,
0.06547118
],
[
0.39169071,
-0.4596499,
0.66642506
],
[
-0.36495803,
-0.05268886,
0.4551783
],
[
-0.70310713,
1.29473467,
-0.99292798
],
[
-0.01342064,
0.01138067,
0.14351056
],
[
0.66121906,
0.22648183,
-0.62061484
],
[
0.20292752,
-0.49932545,
-0.07156438
],
[
0.72962174,
0.03757038,
-0.37928541
],
[
0.23814396,
0.55458682,
0.07660958
],
[
-0.4015283,
-0.11058846,
-0.00009873
],
[
-0.15070955,
0.30271107,
0.12299725
],
[
0.2387305,
0.2518104,
0.28063289
],
[
-0.05626542,
-0.04299651,
-0.06949981
],
[
-0.75676648,
-0.12657568,
-0.33417722
],
[
0.41499608,
-0.00444199,
0.24899386
],
[
0.02343993,
0.2138907,
-0.54563404
],
[
0.75748703,
-0.37876074,
0.34490279
],
[
0.04793318,
-0.29172406,
0.26583492
],
[
0.86140418,
1.0475396,
0.41372359
],
[
0.32046882,
-0.20783443,
0.27425205
],
[
-0.1207024,
0.03024646,
-0.22366084
],
[
-0.01045981,
0.49645116,
0.57307935
],
[
-0.22224349,
0.68470267,
-0.69193785
],
[
0.4837511,
-0.42570322,
0.42615016
],
[
-0.17913268,
-0.01636217,
0.2681567
],
[
0.72975191,
0.25905492,
0.60845663
],
[
-0.46012287,
-0.04047484,
-0.08984349
],
[
0.56331491,
-0.72962102,
0.24690792
],
[
-0.66218383,
0.64912517,
-0.27085218
],
[
0.13747014,
0.05291459,
-0.15711125
],
[
0.35454774,
1.07515552,
0.28951478
],
[
0.35040801,
0.27819616,
0.2334337
],
[
-0.26190064,
0.77386879,
0.17538429
],
[
-0.08132164,
-0.33342437,
-0.00316505
],
[
0.42022585,
0.19617861,
0.23779557
],
[
0.97574134,
0.31908057,
0.1625162
],
[
-0.08823195,
-0.95863851,
-0.51207236
],
[
0.16264551,
0.26203348,
-0.32012784
],
[
-0.35523646,
0.29104221,
0.16768853
],
[
0.48893365,
-0.4606899,
-0.49462604
],
[
-0.10434712,
-0.05323545,
-0.07343835
],
[
0.01885454,
0.23921079,
-0.20750194
],
[
-0.08412241,
0.65085714,
-0.24963986
],
[
0.83662073,
-0.23810653,
-0.44855909
],
[
-0.74628697,
0.97211885,
0.2981152
],
[
-0.00844805,
0.44129775,
-0.49789059
],
[
0.50511035,
-0.55084477,
-0.06733893
],
[
1.02399784,
0.05894481,
-0.32279853
],
[
0.05838014,
-0.34288682,
-0.02284521
],
[
0.22982213,
-0.11750943,
0.56779245
]
] |
[
[
0.06320554146485771,
-0.003793289766620966,
0.0011691600948868371
],
[
-0.003793289766620966,
0.04396239280088239,
0.0020468779205893655
],
[
0.0011691600948868371,
0.0020468779205893655,
0.04206609839703386
]
] | true
| null | null | null | null | null | 2.329458
| 0.84732
| null |
CO_9520006970068700771408649
|
9520006970068700771408649249907983099815935192335310474681642340094216535153266598925135046711073415286755015423513768342045682605216947786576662988337681
|
13367715373450892668103909765863313640313677820769291616304273273566506274493434408819934363984306799607020320642837668024325758666575120649898831214174018
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2743663,
1.49060877,
8.33341965
],
[
1.05345124,
10.38226667,
6.33328833
],
[
2.02502744,
5.59904833,
4.06411507
],
[
2.23487622,
7.10837239,
0.80065202
],
[
11.24094265,
5.06565499,
10.14957265
],
[
9.154553,
8.48244029,
4.80665669
],
[
7.54288197,
0.37442818,
8.40182646
],
[
5.92818958,
2.58193764,
6.3520648
],
[
9.76835274,
2.28928435,
0.04548656
],
[
9.58061324,
0.67535681,
5.37444372
],
[
1.37403426,
9.81084524,
9.5958866
],
[
5.75259672,
6.43400091,
4.44733295
],
[
4.58424978,
10.53609955,
6.04121749
],
[
6.02710948,
2.55770679,
10.3219427
],
[
5.20336772,
6.50106913,
9.68710343
],
[
10.80667597,
6.04151829,
6.96911759
],
[
7.30480641,
4.85718524,
1.29351774
],
[
4.13423174,
1.12747105,
3.13149542
],
[
8.44322724,
7.97241506,
8.49947099
],
[
10.1799985,
5.87740929,
2.12412181
],
[
2.46041914,
2.09998307,
5.96972168
],
[
4.63478751,
10.06115638,
0.1109887
],
[
0.74596609,
2.58172963,
2.99917318
],
[
9.50670751,
10.3506374,
11.29837599
],
[
2.9568351,
7.52459177,
6.6509072
],
[
2.32170488,
1.24639078,
0.1176174
],
[
2.84656016,
4.21964976,
8.52029414
],
[
3.59723481,
4.28194133,
0.63223031
],
[
7.20250442,
8.09935112,
0.52111528
],
[
7.52902083,
11.06387456,
2.37751255
],
[
3.26529402,
8.99035529,
3.21168723
],
[
8.51109194,
3.84185579,
4.83602674
],
[
0.9503138,
5.18468858,
8.27062935
],
[
7.30908468,
7.67693436,
4.87128929
],
[
6.03694704,
0.36393509,
6.84404648
],
[
10.62483406,
10.12514421,
5.36794316
],
[
3.58186015,
8.78868701,
1.14685421
],
[
0.36502613,
4.685722,
3.01562391
],
[
10.3188256,
2.08158501,
3.92378419
],
[
3.60000658,
6.25724269,
8.31524059
],
[
9.59774284,
7.69035761,
6.60474608
],
[
8.10953435,
9.85174798,
7.98900446
],
[
1.22001785,
6.41350597,
5.90913656
],
[
8.5141389,
8.63557549,
10.45639185
],
[
9.27166748,
0.92091146,
7.29084002
],
[
1.75759395,
8.93696047,
7.66272665
],
[
3.76374318,
6.18991479,
11.23832405
],
[
2.87404757,
0.11811635,
6.50321075
],
[
10.06747543,
4.29390296,
0.4365395
],
[
2.05676412,
3.67361275,
4.81763661
],
[
1.9293325,
4.22874637,
10.45860813
],
[
3.87207827,
2.21369959,
10.80209883
],
[
8.90592407,
0.67831167,
1.22577564
],
[
5.46327816,
3.78290519,
0.94823744
],
[
8.59582191,
9.3563109,
1.53764782
],
[
0.02150723,
9.97154008,
11.12907024
],
[
2.87193699,
5.30014192,
2.1840915
],
[
1.74063452,
8.01986707,
10.39770998
],
[
6.65988848,
4.41068468,
5.47735638
],
[
10.19878652,
7.24496474,
3.70058988
],
[
8.31805394,
10.62552177,
4.1977827
],
[
0.94248882,
0.96539445,
10.02519298
],
[
2.99860681,
10.78221139,
10.28423784
],
[
10.02565613,
6.43100311,
8.87205551
],
[
9.73059259,
4.53100089,
6.17012286
],
[
8.44101526,
6.64886698,
1.31640842
],
[
6.21223106,
9.79619941,
1.38145715
],
[
6.18541696,
5.53052369,
2.78687155
],
[
4.7312915,
7.85089769,
3.63709874
],
[
2.26483461,
9.16517582,
5.06732712
],
[
9.26967846,
0.62383239,
9.95490637
],
[
6.55623645,
6.13149305,
11.14835144
],
[
4.60331096,
8.69847988,
6.70627574
],
[
0.12873395,
10.77867838,
8.1561167
],
[
4.87713058,
4.29066508,
9.63430511
],
[
1.9923052,
1.22241711,
4.00178963
],
[
1.64853444,
2.51527978,
7.83412803
],
[
0.23731331,
6.26880948,
0.53926216
],
[
3.56040311,
11.26190821,
1.48917297
],
[
6.08519042,
1.09406009,
2.61675528
],
[
4.49088601,
1.78382968,
5.03970069
],
[
6.72325976,
7.05560829,
8.43940579
],
[
6.37518683,
0.58813875,
10.18464067
],
[
3.73010654,
6.11465994,
5.2479759
],
[
0.36515155,
1.07466118,
6.18887224
],
[
1.82199282,
7.57830563,
2.87393541
],
[
8.75690082,
4.51962602,
2.91291768
],
[
10.54810796,
3.07206411,
9.6113221
],
[
2.83455435,
2.47379753,
1.89432067
],
[
7.71167642,
3.07394889,
0.06791817
],
[
0.34885308,
1.76109682,
1.15019847
],
[
4.40998554,
10.56188651,
4.07101262
],
[
7.78645973,
2.08289221,
5.3581158
],
[
5.36678755,
8.41073522,
10.58148188
],
[
6.68560928,
2.47568673,
8.30026054
],
[
3.98086055,
3.29401262,
6.9998806
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1162"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9753347322964390089073302
|
9753347322964390089073302077535208822694424052995603597579958833920391776282027523419533264237254373133244036169165046567210105366562769610701028988533434
| 2025-04-16T19:05:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.521141
|
[
[
-1.33366549,
1.13316052,
-0.52872061
],
[
0.14009092,
0.00968495,
1.20289617
],
[
0.91673723,
-0.5340376,
0.21543509
],
[
-0.84649327,
-1.59512343,
-1.34806538
],
[
0.90252899,
0.11664171,
1.48430073
],
[
-0.75289379,
0.41983786,
0.75605903
],
[
0.39063675,
-0.36346131,
0.10222028
],
[
0.25219308,
-0.1569033,
0.30809804
],
[
-0.33870155,
0.55214852,
0.12094719
],
[
-0.39356022,
0.40106173,
-0.38522636
],
[
0.41525501,
0.02721913,
1.21776032
],
[
-0.69026662,
0.11649953,
-0.44605747
],
[
-0.27118481,
-0.29409358,
0.4978852
],
[
0.53273814,
-0.10583173,
-1.04680238
],
[
-0.32734708,
1.28908887,
0.17762811
],
[
0.87654476,
0.0314486,
0.6376392
],
[
-0.79891882,
-0.30084386,
-0.18775025
],
[
0.07265116,
-0.84514129,
0.33733088
],
[
-1.44426873,
0.63967141,
0.64682635
],
[
0.80562848,
-0.12830665,
-1.18865947
],
[
-0.54185006,
0.69798063,
-0.29531483
],
[
-0.1136655,
0.03742869,
0.04113133
],
[
0.14426563,
-0.19771202,
1.3633741
],
[
0.18177895,
-0.22267631,
-0.15499362
],
[
0.24198707,
0.06367706,
0.20712089
],
[
-1.18772693,
-1.48299054,
0.90059939
],
[
0.28672908,
-0.38415803,
-0.81854629
],
[
-0.43234153,
0.25704091,
0.16173549
],
[
-1.09144816,
1.19326694,
-0.1655082
],
[
-0.13408443,
0.62037007,
-0.14437535
],
[
-0.05361994,
0.61578468,
0.61673887
],
[
-0.54968992,
-1.57353241,
-0.16700741
],
[
-0.26323736,
0.14162807,
-0.61017096
],
[
0.39706562,
0.16704333,
-0.14411003
],
[
-1.05063791,
-0.09680518,
-1.01823391
],
[
-0.62009185,
0.36141411,
-0.43785078
],
[
0.42771649,
0.1029647,
0.3552822
],
[
0.04855822,
-0.18036664,
0.29914353
],
[
0.35853117,
-0.88216103,
0.0296833
],
[
0.35576314,
0.77489072,
-0.44654415
],
[
0.31528309,
-0.60173778,
-0.20027209
],
[
-0.09144013,
0.87750336,
0.17620201
],
[
0.58413921,
0.18932413,
-0.28259334
],
[
0.07443182,
0.26016682,
0.25554975
],
[
0.73666152,
-0.08831647,
-0.38581132
],
[
0.32936472,
0.34077639,
-0.00695254
],
[
-0.07083956,
0.03321957,
-0.37294118
],
[
-0.45068078,
-0.53036499,
-0.16817594
],
[
-0.19002102,
0.65988794,
0.10471694
],
[
-0.53995297,
-0.08452871,
-0.25309221
],
[
-0.701197,
-0.82758592,
0.88623185
],
[
0.34564244,
-0.41990851,
0.03943173
],
[
-0.5640335,
-0.49377532,
-0.42604715
],
[
0.38709045,
-0.54025488,
0.10440651
],
[
0.02194737,
0.07030003,
0.2081924
],
[
0.16723363,
0.1156807,
-0.97221539
],
[
-0.49821773,
-0.18501956,
0.70344664
],
[
0.22301294,
0.34268878,
0.00440494
],
[
0.15828384,
-0.31058142,
-0.02188661
],
[
0.00653592,
-0.15113362,
-0.2380129
],
[
0.26554029,
-0.16494913,
0.18352744
],
[
0.62107238,
0.35718036,
0.69435639
],
[
-0.20721474,
0.55361322,
0.04034253
],
[
-0.60132121,
0.07304179,
-0.26762538
],
[
0.31474072,
0.401332,
0.44389322
],
[
0.78844015,
-0.4730249,
-0.09593779
],
[
1.2803481,
-0.12637016,
-0.14341195
],
[
0.07465865,
-0.36000509,
0.4152301
],
[
-0.18372632,
0.75866312,
0.04093141
],
[
-0.55119419,
-0.2424204,
-0.01274481
],
[
0.20712168,
-0.31930793,
-0.86946142
],
[
0.61184161,
-0.56289498,
-0.14780026
],
[
0.34166793,
0.73717135,
-0.25213162
],
[
-0.30837885,
-0.56368166,
-1.09306909
],
[
0.35461701,
0.43538343,
-0.16946482
],
[
-0.60851275,
0.8467635,
0.06839792
],
[
-0.24301774,
0.04063505,
0.51815998
],
[
0.22786368,
0.01169436,
0.08285814
],
[
0.7281581,
-0.19935875,
-1.14644097
],
[
-0.56482831,
0.09588576,
-0.29930096
],
[
0.62918302,
-0.14399516,
0.36200791
],
[
-0.29220818,
-0.24852026,
-0.24671951
],
[
0.79690424,
-0.15973968,
0.8312626
],
[
-0.38580668,
0.57303462,
-0.01123521
],
[
0.37089972,
-0.22297825,
-0.23658865
],
[
0.19809206,
0.27171484,
1.00975589
],
[
0.39387969,
0.19226026,
-0.00435485
],
[
-0.2624394,
-0.8459339,
0.22421987
],
[
-0.28073464,
1.48086197,
-1.75375868
],
[
-0.19704149,
-0.09235064,
-0.00936077
],
[
0.42805486,
-0.06822895,
-0.19064843
],
[
0.46056691,
-1.63381596,
0.55543092
],
[
0.34230168,
0.81902912,
0.20332493
],
[
0.5577681,
-0.46885089,
-0.10964516
],
[
-0.42173356,
0.00306489,
0.28329086
],
[
0.4290651,
0.11706886,
-0.17859897
]
] |
[
[
0.01501251840636021,
-0.008041571910821383,
-0.0006170674426058883
],
[
-0.008041571910821383,
0.017372694638436208,
0.009465332057103502
],
[
-0.0006170674426058883,
0.009465332057103502,
0.019973708350594352
]
] | true
| null | null | null | null | null | 2.312452
| 0.862847
| null |
CO_8464404796743429397444339
|
846440479674342939744433972275767269299779388129344597943735204522622738416484655141060063304734466756042681896653856772865687905489631359039318157604438
|
5280837475182302407263238543323714421475957309862834103600746401848163146826680617334873710609283522744645451360700029854973807800156819693654464849157643
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.39009514,
1.61456799,
9.15152484
],
[
1.17674746,
10.43526586,
6.35385759
],
[
1.7667429,
5.70902984,
4.06802332
],
[
2.20952804,
7.10683995,
1.04858667
],
[
10.79155067,
5.36142414,
10.27161978
],
[
9.24585763,
8.58973533,
4.90669776
],
[
7.46689683,
0.10864824,
7.75319957
],
[
5.79074049,
2.69081848,
6.17052506
],
[
9.6719156,
2.49121354,
0.30340935
],
[
9.85486757,
0.61118714,
5.33098707
],
[
1.36467118,
9.89701203,
9.67930484
],
[
5.99292754,
6.45827639,
4.58207564
],
[
4.53539925,
10.16156135,
5.90592679
],
[
6.22651343,
2.91563779,
10.00160089
],
[
5.19382722,
6.38744801,
9.49960762
],
[
10.78866164,
5.86407237,
7.07709467
],
[
7.31884826,
5.07412598,
1.23709363
],
[
4.04900553,
1.04532115,
3.02068301
],
[
8.39271841,
7.76818381,
8.12316595
],
[
10.01838381,
6.11458324,
2.24632099
],
[
2.52691307,
2.08742959,
5.87354251
],
[
4.16866859,
9.55457215,
0.20099066
],
[
0.52268669,
2.79250925,
3.3474506
],
[
9.14580942,
10.62912456,
10.82653814
],
[
2.70705146,
7.48188095,
6.88349314
],
[
3.25767626,
1.24706137,
11.14119569
],
[
2.79678751,
4.17733162,
8.62750194
],
[
3.72117194,
4.25828092,
0.74815881
],
[
7.19112717,
8.14791377,
0.23654279
],
[
7.52115699,
10.90360481,
2.31138558
],
[
3.45576247,
8.48240732,
3.65876163
],
[
8.45548922,
3.89359049,
4.81452801
],
[
0.89461796,
5.30239797,
8.75917104
],
[
7.69029564,
7.29955868,
5.0185858
],
[
5.83714882,
0.154963,
6.65511488
],
[
10.73257436,
9.98545719,
5.56582941
],
[
3.74252044,
8.23803162,
1.71016811
],
[
0.08897493,
4.88898435,
3.14391408
],
[
10.04421122,
2.50487732,
4.29864358
],
[
3.44724288,
6.06872541,
8.19822525
],
[
9.86568264,
7.59230873,
6.65395836
],
[
7.99691668,
9.46020311,
7.14226746
],
[
1.04361481,
6.33419504,
5.95596737
],
[
8.36357574,
8.56669148,
9.96502615
],
[
9.15316219,
0.87948213,
7.09799191
],
[
1.40561425,
8.7367485,
7.8772364
],
[
3.48941724,
6.03286455,
11.11022568
],
[
3.02535384,
0.15958772,
6.47659956
],
[
9.5634109,
4.70935975,
0.57821871
],
[
1.89243543,
3.80510669,
4.80708121
],
[
2.82219471,
3.2961172,
10.42002739
],
[
5.05459621,
1.52868297,
10.5148981
],
[
8.79027508,
0.79314755,
1.23626873
],
[
5.61980328,
4.05632057,
0.79123399
],
[
8.49246774,
9.551216,
1.05392663
],
[
10.95439892,
9.82239209,
10.65787545
],
[
2.75565003,
5.27970125,
2.16057781
],
[
2.19132293,
8.5465753,
10.98850325
],
[
6.46252214,
4.56601827,
5.46007598
],
[
10.18343747,
7.56457693,
3.59031324
],
[
8.57882566,
10.51235417,
4.0635137
],
[
1.36134346,
0.72084813,
10.50072359
],
[
3.3607924,
10.65463724,
10.03822095
],
[
9.74832696,
6.23547171,
8.85809354
],
[
9.65878408,
4.58507605,
6.17052834
],
[
8.25437575,
6.95218603,
1.47580037
],
[
5.96362819,
9.70051784,
1.22841769
],
[
6.08527619,
6.02856068,
2.71020153
],
[
5.24013483,
8.41894858,
4.58810546
],
[
2.44162421,
9.05855103,
5.4073308
],
[
9.97813082,
1.11026146,
10.2334435
],
[
6.57118716,
6.22664146,
11.03614232
],
[
4.27294499,
8.60301629,
7.19388127
],
[
0.67574711,
11.20325252,
8.22172194
],
[
4.93885307,
4.3307828,
9.44994964
],
[
2.04004838,
1.40202607,
3.78279779
],
[
1.55410297,
2.66677672,
7.78948234
],
[
0.16307767,
6.4510785,
0.59805982
],
[
3.3954061,
11.20826233,
1.36665328
],
[
6.08397839,
0.76585115,
2.84362388
],
[
4.35080506,
2.1036918,
4.82595307
],
[
6.72431669,
6.75695361,
8.27144938
],
[
7.51262573,
11.15860139,
9.64190112
],
[
3.59567824,
6.4968355,
4.83903847
],
[
0.44610051,
1.01327382,
5.81296986
],
[
1.6576153,
7.48912337,
2.97557417
],
[
8.51063048,
4.73001239,
3.00624565
],
[
10.95371099,
3.4106874,
10.07352349
],
[
3.45890212,
2.35893752,
1.63798391
],
[
7.80017155,
3.22100545,
11.17688604
],
[
11.16256855,
2.44899726,
1.60240017
],
[
3.83874538,
10.57957511,
3.94468891
],
[
7.49359287,
2.14033508,
5.19077141
],
[
5.2423995,
8.28749962,
10.39832144
],
[
6.7151393,
2.31933927,
8.05359265
],
[
3.87820892,
3.22038572,
7.10398672
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4699"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9753049192453976131404724
|
9753049192453976131404724684093400918462535016876087217616961966807132305028775571900212251255637705363133369669591708109129191973798118136243266937759598
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.768689
|
[
[
-0.03349517,
1.71882287,
-0.26295768
],
[
0.37248878,
0.79808547,
-0.68793442
],
[
0.70419772,
-0.13498518,
0.45712294
],
[
-0.06642452,
-0.06758967,
0.33695727
],
[
0.30724081,
0.22940604,
0.08919237
],
[
-0.14321922,
0.96460187,
1.16945109
],
[
-0.14836801,
-0.23837906,
0.8917242
],
[
0.85254824,
0.37889268,
-0.50390561
],
[
0.56909796,
-0.70607211,
0.87231984
],
[
0.08264535,
-0.98657141,
0.04378848
],
[
-0.65780871,
-0.84496628,
-1.15294597
],
[
0.36675592,
-0.38446239,
0.59491699
],
[
-0.90826017,
0.46871936,
0.33715304
],
[
-0.39856589,
-0.86388879,
-0.13265427
],
[
-0.04033588,
1.28874105,
-0.40162688
],
[
0.03804815,
-0.69850669,
-1.02312899
],
[
0.4501162,
0.29572276,
0.40590234
],
[
-1.39995865,
0.12659884,
0.82404359
],
[
0.01797917,
0.88144459,
0.86658512
],
[
-1.88711118,
-0.5622087,
-0.07347559
],
[
-1.28517839,
0.22804494,
0.10344965
],
[
-0.01124643,
0.57690437,
-0.59478272
],
[
-0.64411432,
-0.2777713,
-0.85493096
],
[
0.19132443,
-0.64563259,
-0.47151413
],
[
0.80316382,
0.77055053,
0.61253324
],
[
1.06616249,
0.29783598,
-0.65172153
],
[
0.53682383,
-0.80487534,
0.25098418
],
[
0.2783243,
-0.28782736,
0.86796604
],
[
-0.1736928,
-0.70297658,
-0.81738261
],
[
0.87681515,
-0.56866526,
-0.31399501
],
[
0.94052884,
-0.61092328,
-0.21318181
],
[
0.89988423,
-0.40210924,
0.87646574
],
[
-1.04657522,
0.19761126,
-0.5701531
],
[
0.3033265,
-0.45498594,
-0.12647142
],
[
0.46836524,
-0.21215417,
0.41897349
],
[
-0.22212046,
-0.54407593,
-0.14843669
],
[
-0.49237041,
-0.91399997,
-0.28648483
],
[
-0.25792257,
-0.50374555,
-0.17654469
],
[
0.3628132,
0.36424052,
-0.13578059
],
[
-0.13774058,
-0.2315681,
0.30021259
],
[
-0.14289463,
0.18907994,
0.05670935
],
[
-0.46400293,
0.02929915,
-0.32887836
],
[
-1.12013834,
0.76063513,
0.5711349
],
[
-0.05724055,
-0.06889442,
-0.13307095
],
[
-1.1592719,
0.29307281,
0.84167809
],
[
-0.21290844,
-0.97522423,
-0.42995847
],
[
0.60712638,
0.14403746,
-1.01152745
],
[
-0.09728756,
-0.41543949,
0.20606013
],
[
0.26757908,
0.2835633,
0.03169847
],
[
0.29908784,
-0.57048587,
0.80475946
],
[
0.08909421,
0.29698911,
-0.38282312
],
[
-0.5151755,
-0.24321922,
0.70301068
],
[
-0.07009321,
0.36699944,
0.48101513
],
[
-0.82788678,
0.51573925,
-0.65345021
],
[
0.03850422,
-0.43387226,
0.28454917
],
[
-0.81924975,
0.44867108,
0.11419854
],
[
0.22868934,
-0.68607774,
-0.24271979
],
[
0.38212104,
0.11144788,
-0.35844232
],
[
0.39920677,
-0.54021251,
0.12159761
],
[
0.69214965,
-0.84390909,
-0.70925123
],
[
0.10595991,
-0.03937822,
-0.17844892
],
[
1.02418413,
-0.12823776,
0.8137246
],
[
0.20217278,
-0.07777781,
1.46019024
],
[
-0.15736387,
0.07658251,
0.23976004
],
[
-0.65643108,
0.14706956,
0.22180022
],
[
-0.1816833,
-0.12925342,
0.10886447
],
[
-0.51147604,
0.29488515,
0.01198639
],
[
0.47633389,
0.38728143,
-0.40375773
],
[
-0.34628112,
0.56045901,
-0.88663526
],
[
-0.84073634,
-0.21014413,
1.1808958
],
[
-0.03685679,
0.29073015,
-0.9643394
],
[
0.21987277,
-0.62884594,
0.68851091
],
[
0.03975811,
0.0780794,
-0.70579315
],
[
0.00833903,
-1.52852493,
0.46957331
],
[
0.21509284,
0.32449757,
0.41843146
],
[
-0.63621759,
0.23263349,
-0.30477006
],
[
0.32662882,
0.34859827,
-0.38133465
],
[
0.43426253,
0.157417,
0.66378588
],
[
-0.40752891,
0.24177724,
-0.60513517
],
[
0.94083764,
0.00980944,
-0.20132944
],
[
0.41772027,
-0.23475949,
-0.17874632
],
[
0.36500977,
0.15272796,
-0.47108157
],
[
0.67793951,
0.22785524,
-0.86239575
],
[
-0.43325888,
-0.3109659,
-0.30830412
],
[
0.42035772,
-0.35711653,
0.22339607
],
[
0.24265065,
1.26855629,
-0.23845187
],
[
-0.90884832,
0.40007396,
0.52170585
],
[
0.06730298,
0.63899878,
-0.57596175
],
[
-0.61487517,
0.29747845,
-0.35113677
],
[
0.46242043,
0.03533163,
-0.08383523
],
[
0.40052955,
-0.04163354,
-0.01018316
],
[
0.40593861,
0.90532968,
0.03024737
],
[
0.17182707,
0.81221457,
-0.47430093
],
[
0.31249576,
0.41377454,
0.06986383
],
[
-0.2105609,
-0.10620056,
-0.02115394
],
[
-0.03841225,
-0.07661669,
0.35355618
]
] |
[
[
0.05293726566029292,
-0.0017527549232354898,
0.006416046930498315
],
[
-0.0017527549232354898,
0.0347366142455697,
0.008620694922575669
],
[
0.006416046930498315,
0.008620694922575669,
0.03601020142285676
]
] | true
| null | null | null | null | null | 1.970448
| 0.895345
| null |
CO_2162582863947950326166111
|
2162582863947950326166111365101948881686923101141748493321800789871737390626944849050104460274152107182283875893323345283592910653374418863970659122397548
|
715312065396141620610476858890722234458872191045656872654531711923847919519809291335513348381050814672107089899378047655902496854110298111532579775603649
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27557074,
1.39891214,
8.37373903
],
[
1.05054702,
10.32122192,
6.3932237
],
[
2.01769133,
5.60169503,
3.94760288
],
[
2.20299769,
7.12908315,
0.82963414
],
[
11.17812266,
4.94048985,
10.16162117
],
[
9.10923094,
8.58518335,
4.7178747
],
[
7.6035575,
0.4301212,
8.3658847
],
[
5.86212674,
2.64879129,
6.39747375
],
[
9.61771525,
2.42033111,
0.06971356
],
[
9.66437986,
0.80401882,
5.36577639
],
[
1.46439502,
9.99795413,
9.75205563
],
[
5.80999744,
6.44957881,
4.44485495
],
[
4.66409638,
10.53818464,
6.00113127
],
[
5.97023094,
2.61105051,
10.24879629
],
[
5.17532289,
6.35085242,
9.72631987
],
[
10.89133343,
6.01411573,
6.99068022
],
[
7.24580018,
4.8015073,
1.24404023
],
[
4.08732083,
1.1216216,
2.99764607
],
[
8.42954556,
7.8143839,
8.36771601
],
[
10.36812139,
5.99297592,
2.0262423
],
[
2.61514648,
2.10190785,
5.90908229
],
[
4.44782341,
9.80360497,
0.18015992
],
[
0.72904767,
2.66439842,
3.24287851
],
[
9.53160296,
10.40580472,
11.30882354
],
[
2.88865862,
7.46959949,
6.71303008
],
[
2.43297036,
1.23779776,
0.09101969
],
[
2.76119097,
4.24057408,
8.56218572
],
[
3.59203465,
4.16065633,
0.50275948
],
[
7.34905613,
8.12771125,
0.56331695
],
[
7.45348196,
11.11448401,
2.38891597
],
[
3.2325625,
8.77553352,
3.48540466
],
[
8.45747948,
3.91472293,
4.66342193
],
[
1.02779366,
5.27923482,
8.41964512
],
[
7.33071981,
7.73452609,
4.92429085
],
[
6.03739626,
0.46699062,
6.81730897
],
[
10.5747647,
10.18055036,
5.42658186
],
[
3.3480573,
8.82842156,
1.48367406
],
[
0.2946337,
4.82774914,
3.09682077
],
[
10.27676872,
2.23535047,
4.13314773
],
[
3.61070304,
6.24014877,
8.15726031
],
[
9.66441747,
7.62701171,
6.59995832
],
[
8.06044793,
9.81537853,
8.10117314
],
[
1.32433798,
6.28973142,
5.87674469
],
[
8.57104645,
8.65435377,
10.38905341
],
[
9.42637307,
1.02178786,
7.33867429
],
[
1.81698719,
8.98772955,
7.81980883
],
[
3.69395756,
6.13978753,
11.29967923
],
[
2.95005379,
0.12464432,
6.50740212
],
[
9.86070399,
4.48458939,
0.35082669
],
[
1.9564278,
3.6932523,
4.63640628
],
[
1.8835312,
4.03291836,
10.55279183
],
[
3.89822495,
2.20425742,
10.5347698
],
[
8.83248615,
0.67043695,
1.20678097
],
[
5.54117007,
3.63375629,
0.86414022
],
[
8.61046921,
9.48026253,
1.53098117
],
[
0.07044738,
9.90682217,
11.22444614
],
[
2.85088261,
5.27187197,
2.10935669
],
[
2.03239063,
8.28689451,
10.59575054
],
[
6.61190069,
4.48470608,
5.44751309
],
[
9.99538221,
7.46676076,
3.49125909
],
[
8.33859113,
10.6678859,
4.18448124
],
[
0.92060715,
0.87990178,
10.10553853
],
[
3.21792087,
10.85571706,
10.12660515
],
[
9.96994386,
6.21166266,
8.84385875
],
[
9.91704415,
4.71416824,
5.85175035
],
[
8.47019837,
6.66229,
1.40087034
],
[
6.20924595,
9.81287617,
1.26670704
],
[
6.17292511,
5.36461964,
2.87314314
],
[
4.98434189,
7.97519216,
3.60009994
],
[
2.23627383,
9.06245599,
5.17052426
],
[
9.26379944,
0.6422956,
10.04754947
],
[
6.62814206,
6.13944402,
11.14103187
],
[
4.48389364,
8.80487139,
6.84243678
],
[
0.2472448,
10.81528144,
8.18448635
],
[
4.67578021,
4.32928628,
9.62272178
],
[
2.11591978,
1.24908279,
3.97613091
],
[
1.64877429,
2.58797935,
7.86907063
],
[
0.28262483,
6.33113844,
0.38023311
],
[
3.5697986,
0.02479937,
1.37293337
],
[
5.99889029,
1.07645533,
2.67667728
],
[
4.49059994,
1.8810583,
4.99853963
],
[
6.75576027,
6.88361686,
8.52719701
],
[
6.33986978,
0.63025455,
10.07594439
],
[
3.79643585,
6.37284455,
5.13599337
],
[
0.38799226,
1.11146205,
6.17279482
],
[
1.67879783,
7.33675393,
2.90890894
],
[
8.86616494,
4.35634872,
2.7242538
],
[
10.58503845,
2.98400551,
9.70254209
],
[
2.98189425,
2.48993976,
1.76326767
],
[
7.69734103,
3.1017464,
11.24744196
],
[
11.30927106,
2.22083754,
1.38964525
],
[
4.19067114,
10.519457,
4.00701096
],
[
7.86675181,
2.09358754,
5.39567145
],
[
5.32646658,
8.25375715,
10.63210605
],
[
6.72220044,
2.5774627,
8.2744712
],
[
3.99373851,
3.34595737,
7.00405339
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1275"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9758963469634541312373215
|
9758963469634541312373215719407423287182120129144547943651460948165663286182385416535715291775737982202897658545683288369781416198213083229544930750188058
| 2025-04-16T15:44:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.594417
|
[
[
0.68775617,
-0.23856852,
-0.60856303
],
[
-1.32825817,
-0.52492181,
-1.64799497
],
[
0.31679346,
0.55685736,
-0.99693596
],
[
-0.32496882,
1.3309021,
0.20838033
],
[
0.83533864,
0.64302986,
-0.40836283
],
[
0.45879369,
0.0278222,
-0.22059981
],
[
-0.1189499,
1.3694897,
0.95566048
],
[
0.82084533,
-0.52037763,
0.29011513
],
[
0.24324269,
0.18547438,
-0.5775302
],
[
1.52655644,
-0.80891281,
-2.89380827
],
[
1.48533301,
-0.63898739,
-0.35974515
],
[
-0.56567694,
-0.57942044,
0.64101338
],
[
-0.58807578,
0.13323958,
-0.14956313
],
[
-0.53731168,
-0.71032593,
-1.02050595
],
[
0.438453,
1.5005123,
0.5641553
],
[
-1.56009894,
-1.03110509,
0.54666625
],
[
0.40177711,
0.63136383,
-1.13776353
],
[
-0.19152056,
0.73412583,
0.61618143
],
[
-1.57688994,
0.2266486,
0.3523221
],
[
0.4252415,
0.10924579,
-0.0250709
],
[
-0.48361844,
0.67723552,
0.20381036
],
[
0.20950068,
-0.42278174,
0.18405205
],
[
-0.37690259,
-0.37437656,
0.10488157
],
[
-0.22932201,
-0.93588611,
1.47778073
],
[
-1.23669583,
0.81766119,
0.16263602
],
[
-0.00464528,
0.76772725,
-0.62396875
],
[
-0.28740733,
-0.31907765,
1.09003673
],
[
-1.69555656,
-0.30945673,
0.24004614
],
[
0.88703359,
0.83185549,
-0.07764059
],
[
0.40358463,
-1.13558676,
-0.44782327
],
[
-0.69722949,
-0.5284072,
-1.36302787
],
[
0.44543359,
0.05496328,
1.51653658
],
[
0.1156371,
-0.2842767,
0.42618842
],
[
-0.10110805,
0.32849182,
-0.23618667
],
[
-0.21442145,
-0.31591568,
-0.26439454
],
[
0.64492779,
-0.02953667,
0.4270342
],
[
-0.16229295,
-0.79693274,
0.89101001
],
[
0.54888449,
0.85479166,
0.70639791
],
[
-0.34823253,
0.58775183,
0.51539847
],
[
0.469233,
-0.49796586,
0.46221589
],
[
0.40392003,
-0.02183343,
-0.34210271
],
[
0.04719581,
-0.91466449,
0.09082647
],
[
0.59718192,
0.14344394,
-0.82612851
],
[
-0.6383241,
-0.59366582,
-0.80522728
],
[
-0.67707576,
0.38443456,
2.25762057
],
[
0.53897967,
-0.52916685,
-0.50389039
],
[
0.52893596,
-0.40899654,
-0.35909249
],
[
0.59217456,
-0.94802026,
0.55872794
],
[
-0.22792782,
-0.61746899,
0.56803674
],
[
-0.07236518,
-0.23161975,
0.0301063
],
[
0.43372035,
0.21651297,
-0.26375769
],
[
0.87344947,
1.04517727,
-0.32801891
],
[
0.41518758,
0.60738955,
-0.62321095
],
[
0.60812523,
0.45828731,
0.22224445
],
[
-0.51516825,
-0.39065834,
-0.41812968
],
[
-0.7372867,
0.4927348,
0.57707609
],
[
0.29837298,
-0.5013414,
0.087822
],
[
-0.37874596,
-0.36075143,
-0.42545623
],
[
-0.79289308,
-0.74199077,
-0.19498416
],
[
-0.21049637,
0.12963349,
0.75747883
],
[
-0.12428043,
-0.22217154,
1.06077617
],
[
0.06675685,
-0.34166568,
0.18614489
],
[
-0.94997582,
1.121195,
-0.41533441
],
[
0.4849447,
-0.46475217,
-0.04666772
],
[
0.50641305,
0.99944029,
0.02922857
],
[
-1.03674134,
-0.07375461,
-0.47720409
],
[
0.18798651,
-0.31160349,
0.07619196
],
[
-0.75207356,
0.26274552,
0.58661327
],
[
0.81723871,
0.03955375,
0.35586485
],
[
0.02299606,
0.24073534,
-0.01029543
],
[
-0.14880846,
0.52920085,
-0.65790196
],
[
-0.55485329,
-0.30593103,
-0.18082224
],
[
0.45323801,
0.21727043,
0.02145979
],
[
-0.8144487,
0.49148208,
0.93898432
],
[
-0.34112072,
-1.04791325,
-0.17242126
],
[
0.50346156,
-0.57413362,
0.82391449
],
[
-0.00989049,
0.42625487,
-0.14634747
],
[
0.5131693,
-0.37587912,
-0.09001877
],
[
0.41854558,
-1.36594187,
-0.07808618
],
[
-0.60462999,
0.47351961,
0.50538991
],
[
0.39939189,
0.10799449,
0.35748018
],
[
0.5365929,
-0.13301113,
0.24109518
],
[
0.31873394,
-0.40697122,
0.28619949
],
[
0.21634376,
-0.32173271,
-0.7271357
],
[
0.22968298,
0.04331094,
-0.5261325
],
[
0.08017203,
0.21086298,
-0.09935991
],
[
0.0839269,
-0.07190945,
-1.04061589
],
[
-0.00982355,
-0.04563417,
0.45374661
],
[
0.07340179,
0.98387073,
-0.18325198
],
[
0.73936708,
0.43859753,
0.47421496
],
[
-0.18773638,
-0.00785613,
-0.79546715
],
[
0.08447982,
0.02224233,
-0.15413733
],
[
-0.03533081,
0.2088544,
-0.02180214
],
[
0.23910877,
-0.41516127,
0.25270741
],
[
-0.00640125,
0.21915944,
-0.50263631
],
[
-1.36281263,
0.795382,
0.08678079
]
] |
[
[
0.058938339384111936,
0.005401558753041069,
-0.0026678884865176033
],
[
0.005401558753041069,
0.04085523473517908,
0.006084949389120434
],
[
-0.0026678884865176033,
0.006084949389120434,
0.03514798140786851
]
] | true
| null | null | null | null | null | 3.370288
| 0.987874
| null |
CO_1152263609823509624676764
|
11522636098235096246767643518378967013016257234354931203508920043105762219652469388686730609518723865958507883589505978780675552945064168007260103739827728
|
2499550282122559450471670032850738520816377598494923257031760449405633362353989925335790610100853610664249548304894314825863205179759229090905718806140799
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25859126,
1.4992224,
8.41508747
],
[
1.17870192,
10.37844793,
6.48285563
],
[
1.99253213,
5.66787286,
4.09996778
],
[
2.22637905,
7.09464403,
0.90255918
],
[
11.07293571,
5.0255707,
10.18647062
],
[
9.2146838,
8.56196853,
4.69253831
],
[
7.60116311,
0.32913887,
8.34729914
],
[
5.95872465,
2.7304744,
6.40069588
],
[
9.57110321,
2.30901691,
0.06924678
],
[
9.62396576,
0.66823517,
5.46397323
],
[
1.31661519,
9.73022041,
9.73475427
],
[
5.90922595,
6.44538461,
4.32974037
],
[
4.67635065,
10.721255,
6.01541851
],
[
5.78662469,
2.4532114,
10.3723029
],
[
5.16839408,
6.4033292,
9.68947867
],
[
10.90110222,
6.03644639,
6.88004749
],
[
7.20775,
4.67705875,
1.28588808
],
[
4.16412431,
1.21568214,
2.97005136
],
[
8.51180921,
7.81614599,
8.4330166
],
[
10.15538618,
5.88254973,
2.07492697
],
[
2.59909296,
2.15339306,
5.88989139
],
[
4.65973745,
10.14226395,
0.03355258
],
[
0.78379229,
2.66476051,
3.09194691
],
[
9.4406986,
10.35094805,
11.20716404
],
[
3.10931737,
7.59132759,
6.65764806
],
[
2.16799663,
1.17009339,
0.28609065
],
[
2.72199627,
4.31161841,
8.50239707
],
[
3.55333789,
4.22475746,
0.49032689
],
[
7.21195077,
8.04896317,
0.57986784
],
[
7.54037157,
11.1141865,
2.39297965
],
[
3.38065582,
8.94760436,
3.36224677
],
[
8.66595444,
3.69665388,
4.67729712
],
[
0.84091192,
5.22416311,
8.20915917
],
[
7.46920692,
7.55534958,
4.71734482
],
[
6.14721224,
0.47820563,
6.85693192
],
[
10.56509005,
10.07790281,
5.44309128
],
[
3.3481306,
8.9851557,
1.28566795
],
[
0.13306784,
4.59193768,
3.03148608
],
[
10.36724029,
2.00789546,
4.0735433
],
[
3.53925889,
6.30746319,
8.16741181
],
[
9.50890556,
7.63357141,
6.60913469
],
[
8.04612455,
9.83290841,
8.04840462
],
[
1.14833952,
6.54013172,
5.84067956
],
[
8.52810756,
8.66671556,
10.45587363
],
[
9.28593614,
0.98311149,
7.32738145
],
[
1.78693137,
8.87466369,
7.79215091
],
[
3.80342527,
6.24993071,
0.01918331
],
[
2.92519121,
0.22641779,
6.52564814
],
[
9.74144358,
4.42685581,
0.31423881
],
[
1.99922665,
3.79880304,
4.80901437
],
[
1.78434155,
4.33628239,
10.44030071
],
[
3.55295031,
2.18635821,
10.70285275
],
[
8.918835,
0.66808075,
1.2613059
],
[
5.38158315,
3.57192742,
0.84704789
],
[
8.65704193,
9.47488904,
1.54443377
],
[
11.26785871,
9.82989565,
11.11576855
],
[
2.64926384,
5.26410477,
2.06438947
],
[
1.86050887,
8.02417558,
10.53437337
],
[
6.89622042,
4.45487718,
5.5087628
],
[
10.18896923,
7.38391126,
3.45650762
],
[
8.44447825,
10.590536,
4.10484911
],
[
0.86261163,
1.01424657,
10.08956704
],
[
2.98907198,
10.58217332,
10.38729824
],
[
9.93752367,
6.39995051,
8.93720565
],
[
9.91327367,
4.50139179,
6.01257525
],
[
8.37662614,
6.63877291,
1.53312812
],
[
6.21089349,
9.83682934,
1.37847839
],
[
6.18178289,
5.34345966,
2.77452415
],
[
4.88648188,
7.78950444,
3.33116256
],
[
2.38631719,
9.11981331,
5.21294584
],
[
9.11962275,
0.64006775,
10.01768647
],
[
6.66279485,
6.10166166,
11.18135669
],
[
4.63686275,
8.87080043,
6.65502946
],
[
0.26769464,
10.72310059,
8.20755117
],
[
4.6307645,
4.43647233,
9.73896422
],
[
2.07868793,
1.35027279,
3.98097599
],
[
1.71177996,
2.62376317,
7.83136985
],
[
0.12740024,
6.34748868,
0.57086787
],
[
3.59431393,
0.2160832,
1.37797683
],
[
6.0934397,
1.12034941,
2.44438794
],
[
4.55606628,
1.89827831,
4.9857863
],
[
6.73576554,
6.97059553,
8.45136379
],
[
5.88326179,
0.43933745,
10.20868447
],
[
3.75815363,
6.27912277,
5.2041302
],
[
0.35284052,
1.06003688,
6.34530955
],
[
1.93995066,
7.4881156,
3.0104752
],
[
8.65376497,
4.36641152,
2.8385871
],
[
10.45337366,
3.08589126,
9.57052472
],
[
2.74726253,
2.51808021,
1.86552888
],
[
7.58372467,
2.84990883,
11.26776366
],
[
0.17216975,
1.99014069,
1.29777482
],
[
4.39791617,
10.68523598,
4.02344584
],
[
7.88383088,
1.96393113,
5.28903012
],
[
5.44473645,
8.44194032,
10.56717594
],
[
6.603474,
2.44182123,
8.45778617
],
[
4.17878656,
3.23434373,
7.12068546
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_915"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9751366850803967217208876
|
9751366850803967217208876470077581953022216310796911089334640086636186827542208624222485490475305329820314891432182382814039556852819044471259650840276608
| 2025-04-16T18:34:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.912585
|
[
[
-0.84747812,
0.09232689,
-0.67387564
],
[
-1.07803661,
1.68128943,
1.08969196
],
[
-0.15349684,
0.34421025,
0.63942627
],
[
0.17311619,
0.60735286,
-0.43047995
],
[
0.13532317,
-0.88934113,
0.47521475
],
[
0.96582761,
0.65086689,
-0.38880246
],
[
0.18986765,
-0.41666528,
1.1488236
],
[
-0.23182198,
0.00960886,
-0.78332549
],
[
-0.78500946,
0.7336764,
-0.49036311
],
[
0.98906808,
0.5451274,
0.07918544
],
[
0.0579553,
0.11563872,
-0.73164647
],
[
0.23489356,
-0.59252621,
-1.50021814
],
[
1.09497085,
1.01470875,
0.59291828
],
[
-1.67872991,
-0.3023548,
0.80666026
],
[
0.02319257,
-0.63838164,
0.07920988
],
[
0.13557381,
-1.17032031,
-0.04468214
],
[
-0.76493564,
-0.03228608,
-0.68103634
],
[
0.60359423,
0.79216486,
-0.04275836
],
[
0.14778276,
-0.82466306,
-0.14243038
],
[
-0.42596488,
0.18896349,
0.13344241
],
[
0.42675189,
-1.17216924,
0.53728257
],
[
0.23818336,
1.23293921,
0.40473576
],
[
0.6511709,
-0.38562562,
1.842397
],
[
-0.10480036,
-0.0956581,
-0.76553005
],
[
0.91707663,
0.49365577,
0.18042803
],
[
0.21337637,
0.00540156,
0.42231546
],
[
0.58306701,
-0.03458121,
0.18383567
],
[
1.58462655,
-1.2451408,
-0.94138016
],
[
0.18515495,
0.30900069,
0.74415357
],
[
-1.35054763,
0.85033469,
0.47938301
],
[
0.16440562,
-1.05835772,
-0.86374698
],
[
-1.07700124,
-1.89139267,
0.84353887
],
[
0.13802871,
0.45879697,
0.45042587
],
[
-1.05249057,
-0.63904441,
0.12936849
],
[
-1.25285522,
-0.70528994,
-0.58374409
],
[
-0.2096196,
-0.09649835,
0.20278059
],
[
-0.17453819,
-0.74009783,
0.8820515
],
[
-0.11117517,
-0.25080208,
0.73872573
],
[
-0.54080167,
0.37580031,
-0.04878455
],
[
-0.64583673,
-0.25498819,
-0.18120129
],
[
-0.11850995,
1.17549333,
0.55667796
],
[
-0.04502963,
0.59432863,
-0.45913576
],
[
0.94861048,
0.44134246,
-0.38413167
],
[
-0.88442123,
0.26267683,
0.41115899
],
[
-0.95621816,
-0.09524664,
-0.20286902
],
[
-0.7202299,
0.1326096,
0.51878952
],
[
-0.60948604,
-0.94349368,
0.66140615
],
[
1.03714823,
-0.28035969,
-0.60513998
],
[
1.13314414,
0.4354505,
-0.08417229
],
[
-0.56923667,
1.06120113,
-0.58759481
],
[
-0.55159131,
-0.02575792,
-1.10679362
],
[
0.49156374,
1.01348965,
-0.12180053
],
[
-0.70573534,
0.22351136,
0.51333171
],
[
0.10245351,
0.47676148,
-0.20402625
],
[
-0.08367272,
-0.65226954,
-0.58062395
],
[
0.9033331,
-0.40184432,
-0.38204416
],
[
-0.81689973,
0.5011721,
0.78593278
],
[
-0.74349184,
-0.08648064,
-0.24942323
],
[
0.26626549,
-0.04959978,
-0.03775806
],
[
0.17977163,
-0.46286208,
-0.59434564
],
[
0.29687962,
0.01855791,
0.55354321
],
[
0.33582485,
-0.75169543,
0.1908415
],
[
-0.22876272,
0.65181336,
0.33372387
],
[
-0.03667203,
0.67853744,
-0.32600743
],
[
1.09206487,
0.34480333,
0.56753501
],
[
0.71428459,
0.1389891,
0.51637721
],
[
0.42263164,
-0.48828315,
-0.8165195
],
[
0.21040332,
0.2531908,
0.81934219
],
[
-0.53849347,
0.65814833,
-0.11912799
],
[
0.99778774,
-0.89991398,
-0.60367532
],
[
-0.0452653,
-0.50514983,
-0.22448681
],
[
0.8061025,
0.25949794,
0.35139049
],
[
-0.41360325,
-0.25786818,
-0.44426278
],
[
0.65748124,
-0.2049545,
0.59534336
],
[
0.36377985,
0.09912123,
-0.14141608
],
[
-0.23881163,
0.33600768,
-0.58420817
],
[
0.19179347,
0.05231085,
-0.1756182
],
[
0.09429907,
-0.40966488,
-0.86219284
],
[
0.00373001,
-0.10524577,
-0.28959296
],
[
-0.31283096,
-0.52418726,
-0.13769761
],
[
-0.87695888,
-0.23146899,
0.05498672
],
[
-0.37866087,
-0.00716803,
-0.3033959
],
[
0.54621391,
-0.68702813,
-0.27245903
],
[
-0.54152853,
-0.82982492,
0.4039048
],
[
0.10380894,
-0.58319845,
0.16269977
],
[
0.21038221,
-0.19815082,
0.02208317
],
[
0.72037603,
0.03354305,
-0.1960855
],
[
0.39485826,
2.08202624,
-0.27520878
],
[
-0.59532719,
-0.23032266,
0.3001541
],
[
0.07758746,
-0.46280497,
0.33698628
],
[
-0.33676346,
-0.33546757,
-1.08336011
],
[
0.37136142,
0.77950753,
0.53473257
],
[
-0.02003227,
0.52461271,
0.40056642
],
[
-0.15346165,
0.56601303,
-0.27116567
],
[
0.63380389,
0.3430957,
-0.49205692
],
[
-0.25589923,
-0.53997304,
-0.16501909
]
] |
[
[
0.02786379033399512,
-0.007263075680251495,
0.0016070020474486754
],
[
-0.007263075680251495,
0.023502712878932054,
0.007466695771672567
],
[
0.0016070020474486754,
0.007466695771672567,
0.023850506825470713
]
] | true
| null | null | null | null | null | 2.334278
| 0.987372
| null |
CO_4100988135713233985865961
|
4100988135713233985865961803847261902335686477129971890192433250243715164848761444131737275558490482526052747252368538319733846056380417435057657146442286
|
7245657992149406363114284170742472796187970921682238531084308556400633150717686722498334185625139787742456732409123684238387287475050204839183864018373528
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16569163,
1.5496355,
8.83421107
],
[
1.00837764,
10.39498636,
6.33515499
],
[
1.91372559,
5.64128898,
4.04508483
],
[
2.21567931,
7.03541291,
1.08017051
],
[
10.83642102,
5.24422435,
10.31528081
],
[
9.05391181,
8.63121067,
4.94975379
],
[
7.63290511,
0.28767577,
7.79088007
],
[
5.87478253,
2.58199429,
6.19592013
],
[
9.78568933,
2.40588854,
0.30772466
],
[
9.68794816,
0.72394608,
5.2940328
],
[
1.38349285,
9.97956276,
9.80713164
],
[
5.86690079,
6.51036185,
4.67319322
],
[
4.43968528,
10.23609745,
6.01868947
],
[
6.32918907,
2.80919688,
9.95342401
],
[
5.18762644,
6.46161895,
9.53306005
],
[
10.7675267,
5.86963789,
7.13903094
],
[
7.29050319,
5.00880307,
1.29081213
],
[
4.03759395,
0.93151502,
2.92838433
],
[
8.37095434,
7.90300399,
8.21810906
],
[
10.10929473,
6.16718726,
2.16613688
],
[
2.52413869,
2.14236216,
5.80532717
],
[
4.17763763,
9.43560552,
0.18998898
],
[
0.55900357,
2.81664595,
3.26719422
],
[
9.22157602,
10.62224197,
10.91311472
],
[
2.60563374,
7.50160241,
6.96813486
],
[
3.24720084,
1.21029924,
11.04929083
],
[
2.85926342,
4.13833247,
8.59213924
],
[
3.81303432,
4.30830066,
0.72618401
],
[
7.22726708,
8.1578661,
0.22275189
],
[
7.53523566,
10.89611767,
2.25400458
],
[
3.33043169,
8.56721117,
3.79221672
],
[
8.53055135,
3.9218448,
4.72646613
],
[
0.86639344,
5.18649915,
8.67834704
],
[
7.56366071,
7.4118113,
5.0559689
],
[
5.96480273,
0.23355938,
6.62538965
],
[
10.53826813,
10.12718727,
5.42336971
],
[
3.68964939,
8.33320801,
1.80970037
],
[
0.21486528,
4.89643205,
3.02886363
],
[
10.11490422,
2.41733773,
4.12545156
],
[
3.58294292,
6.12334144,
8.15039902
],
[
9.73671836,
7.44918704,
6.6304807
],
[
8.06115909,
9.6193739,
7.33582106
],
[
1.06359481,
6.22465414,
6.01511636
],
[
8.5956599,
8.64096043,
10.04683718
],
[
9.49873468,
1.00315064,
7.25880662
],
[
1.52673791,
8.70572932,
8.04417077
],
[
3.59584841,
6.20978716,
11.07156586
],
[
2.7705903,
0.117712,
6.56115744
],
[
9.57025508,
4.65473205,
0.61541261
],
[
1.917562,
3.76966185,
4.83746548
],
[
2.82178719,
3.35891656,
10.52985164
],
[
5.04367679,
1.36383981,
10.3607599
],
[
8.91798495,
0.69461943,
1.14718107
],
[
5.70336993,
3.80239349,
0.92230727
],
[
8.55679602,
9.52873579,
1.16414809
],
[
11.04889237,
9.96002642,
10.87129984
],
[
2.85631399,
5.22814726,
2.17386171
],
[
2.28282344,
8.57475982,
11.08857571
],
[
6.52650171,
4.45355956,
5.38443423
],
[
9.96228701,
7.58967517,
3.60001066
],
[
8.37998116,
10.48876615,
4.03519605
],
[
1.41868957,
0.89785447,
10.1570753
],
[
3.35938912,
10.56053557,
10.02279089
],
[
9.69039659,
6.06615383,
8.96799347
],
[
9.57828819,
4.64328218,
6.14958397
],
[
8.33075097,
6.83648378,
1.25695751
],
[
6.06332835,
9.63015249,
1.33055767
],
[
6.037435,
5.9508872,
2.79395977
],
[
5.17184483,
8.5304964,
4.76078458
],
[
2.08231191,
8.9612363,
5.45672753
],
[
10.03089322,
1.0397239,
10.19638952
],
[
6.48218435,
6.11427293,
11.07126302
],
[
4.18411813,
8.79309908,
7.28980371
],
[
0.29932074,
10.94462243,
8.15476396
],
[
4.99993419,
4.32912823,
9.52361528
],
[
2.14339983,
1.51165896,
3.78624152
],
[
1.58610159,
2.67818309,
7.78903426
],
[
0.22362937,
6.48113274,
0.64868342
],
[
3.55088097,
11.16100723,
1.24798122
],
[
6.05446389,
0.8534705,
2.69345249
],
[
4.5188555,
1.90247206,
4.8879597
],
[
6.74966203,
6.87528738,
8.32706241
],
[
7.59546548,
0.1121783,
9.7199444
],
[
3.63469733,
6.63824552,
4.77675596
],
[
0.41865728,
1.07321632,
5.69811914
],
[
1.6177746,
7.43462653,
3.0559587
],
[
8.54406229,
4.82944348,
2.99798901
],
[
10.86762011,
3.20532784,
10.04792369
],
[
3.56600456,
2.37739257,
1.46137196
],
[
7.91889063,
3.19289751,
11.03151657
],
[
0.08674097,
2.42773917,
1.50411087
],
[
3.70320735,
10.48745261,
3.98089238
],
[
7.79473518,
2.03381588,
5.27058708
],
[
5.44503645,
8.2914261,
10.43664648
],
[
6.67162997,
2.25258125,
8.07241681
],
[
4.00892566,
3.33381016,
7.04625166
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4347"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3790009553256911415706390
|
3790009553256911415706390711435462453910594503559256125552501719621746113514722652370384857467837335606709859245889545263485749450999303461018933958373285
| 2025-04-16T18:04:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.256971
|
[
[
-0.5123136,
-0.98000967,
-1.02981487
],
[
-1.74118641,
0.6854879,
1.312388
],
[
-0.39381061,
0.23404121,
-0.80315524
],
[
1.28778166,
-0.14472227,
-0.16910551
],
[
0.61557261,
0.75718158,
-0.08977136
],
[
-0.853653,
0.76162468,
0.36019301
],
[
1.02047374,
1.08193665,
0.57115641
],
[
0.59537004,
-0.92739919,
0.14813146
],
[
-0.35062723,
-0.60349851,
0.60637172
],
[
-0.9013621,
-1.60191088,
1.96685161
],
[
-0.09345697,
-0.33535224,
0.22317406
],
[
0.48271002,
-0.32844351,
-1.73747625
],
[
0.5607101,
0.47305076,
0.33325433
],
[
-0.6824684,
-0.32075367,
-0.81525308
],
[
-0.11826113,
0.25353802,
0.28401497
],
[
0.18928585,
1.39734973,
1.32327856
],
[
-1.3250145,
-0.30809099,
0.65377952
],
[
-0.27531795,
0.00921489,
-0.36832595
],
[
0.15241574,
0.35829471,
0.28024164
],
[
0.11632678,
-0.32595144,
0.30435362
],
[
0.43020502,
-0.49187968,
-0.24988142
],
[
1.11793812,
-0.95092402,
0.88614722
],
[
-0.64282957,
-0.0569936,
-1.80282544
],
[
0.63788679,
1.0878199,
-0.77995285
],
[
0.72020439,
-0.50464095,
0.10525011
],
[
0.08266774,
0.93214935,
-1.79286829
],
[
-0.41675221,
-0.35210389,
0.3028914
],
[
-0.321894,
0.20672558,
-0.96973441
],
[
-1.95763461,
0.42047672,
0.48729123
],
[
0.06954655,
0.62048589,
-0.45401666
],
[
0.23829621,
0.2519413,
-1.87150607
],
[
-0.98047455,
0.35937952,
-1.72712543
],
[
-0.57402246,
-0.05569298,
0.42764763
],
[
0.829579,
0.5475057,
0.14217739
],
[
-0.60014706,
0.00056454,
-0.87157023
],
[
0.77901994,
0.61457599,
0.1275635
],
[
-0.64467658,
-0.31430315,
1.45544275
],
[
-0.9541761,
-0.04896804,
-0.22626889
],
[
0.50892452,
0.86340335,
-0.10114812
],
[
0.34539852,
0.67069097,
0.04044646
],
[
0.88536415,
-0.82051217,
1.01701494
],
[
-0.19323111,
-0.42612759,
0.92008182
],
[
-0.34991287,
0.14031097,
-0.6654843
],
[
0.2837533,
-0.6636783,
-1.67344698
],
[
0.2959489,
-0.61647948,
-0.46862881
],
[
0.44029807,
-0.36989813,
-0.31631067
],
[
0.1219985,
-0.09328393,
-0.23958795
],
[
-0.16188537,
-0.41835268,
0.20941458
],
[
0.08143078,
-0.00053331,
-0.3259958
],
[
0.19380513,
-0.01639466,
0.5904166
],
[
0.56352306,
0.28703427,
0.22765426
],
[
-0.62501091,
0.03112849,
0.1311107
],
[
-0.20768284,
0.30916432,
-0.45966326
],
[
-0.03584673,
0.21350168,
0.28617127
],
[
-0.13908617,
-0.99473119,
0.61292655
],
[
0.27559805,
-0.38374336,
0.26658726
],
[
0.11192734,
0.62035693,
0.76192665
],
[
-0.08809226,
-0.38131843,
0.03439655
],
[
-0.14716645,
0.12647617,
0.67767317
],
[
-0.0288768,
-0.65613652,
-0.77247827
],
[
-0.15014715,
0.23789578,
-0.22080123
],
[
-0.15828582,
-0.04222,
0.05171996
],
[
-0.8286237,
0.08524622,
-0.46613368
],
[
0.46824351,
0.0141438,
0.1425385
],
[
-0.03599405,
-0.30713016,
-0.30810181
],
[
0.70965618,
0.83093307,
0.01058871
],
[
0.54405283,
-0.22589085,
-0.47983697
],
[
-0.07594565,
0.16666994,
0.09981328
],
[
0.08662761,
0.74236268,
-0.07577185
],
[
0.71630689,
-0.31941591,
-0.7204552
],
[
-0.12223445,
1.21434923,
0.48640355
],
[
0.72736358,
-0.23380479,
0.16682768
],
[
-0.24595936,
-0.32654633,
-0.12224961
],
[
0.72395592,
0.37808782,
-0.73956954
],
[
-0.23561974,
0.74615689,
-0.31775977
],
[
0.06203119,
-0.5096645,
0.26786593
],
[
-0.52472709,
-0.42568537,
0.19016613
],
[
0.11778173,
0.04762295,
0.35935585
],
[
0.47493351,
-0.05618532,
1.67423642
],
[
-0.15434838,
0.51154075,
0.33554329
],
[
0.05523835,
0.18963207,
-0.57496974
],
[
-0.38109642,
-0.1512972,
0.30147828
],
[
0.45434532,
-0.54976635,
-0.5193036
],
[
-0.9596823,
-0.66687114,
1.09942284
],
[
-0.64222174,
0.84765654,
0.0227738
],
[
0.71251212,
0.12041593,
-0.27013263
],
[
-0.29448591,
-0.14752082,
0.44835487
],
[
-0.25277754,
0.13701913,
0.12078704
],
[
0.20032193,
0.60370157,
0.67903768
],
[
1.09405002,
-0.42767194,
-0.04861105
],
[
0.4912168,
0.09808003,
0.4734844
],
[
0.09854777,
-0.83017866,
1.2032867
],
[
0.27071157,
-0.76195751,
0.14776006
],
[
-0.17538033,
-0.2902099,
-0.22217949
],
[
-0.90501905,
-0.2474282,
-0.05088337
],
[
0.45482843,
-0.25603742,
-0.49153174
]
] |
[
[
0.04100778781005666,
-0.002116792653176131,
-0.002114587690281194
],
[
-0.002116792653176131,
0.026650672763330836,
0.008592537721044744
],
[
-0.002114587690281194,
0.008592537721044744,
0.03837886205660454
]
] | true
| null | null | null | null | null | 2.69204
| 0.96841
| null |
CO_2255330531052245737722901
|
2255330531052245737722901420752541834392493231019190808614233833807246074153488644266412956465776628122019581667744146612717169675507438027957965795008590
|
5487839506097244445754329236659123240960723323334694035788896193620767207974757357131011308158524237755779550266493373274141523021458922172581357471596376
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22903563,
1.47440785,
8.478783
],
[
1.00563747,
10.30607465,
6.36159057
],
[
2.07590109,
5.61969417,
4.04227
],
[
2.16895851,
7.09789187,
0.97392821
],
[
11.06792057,
5.01591747,
10.14825105
],
[
9.22469437,
8.49879971,
4.73180359
],
[
7.56600921,
0.3517701,
8.1872954
],
[
5.84478109,
2.823074,
6.43110858
],
[
9.685197,
2.33343198,
0.07077412
],
[
9.67164675,
0.76078242,
5.2779957
],
[
1.40449058,
10.10927321,
9.69639706
],
[
5.94781746,
6.41947631,
4.55857169
],
[
4.51571733,
10.86359835,
5.90520339
],
[
6.15110575,
2.73880083,
10.24029765
],
[
5.19876702,
6.46013591,
9.62376002
],
[
10.90863887,
5.9290555,
6.97311465
],
[
7.3731372,
4.86953321,
1.27604554
],
[
3.94713678,
1.01462339,
2.97861956
],
[
8.41194805,
7.9316579,
8.23380026
],
[
10.26544371,
5.9381248,
2.07134344
],
[
2.39810242,
2.16926033,
5.98751927
],
[
4.12740421,
9.61110944,
0.07998572
],
[
0.71085445,
2.72180979,
3.19839019
],
[
9.44657853,
10.34468984,
11.2770284
],
[
2.76287613,
7.68932367,
6.8281399
],
[
2.67250732,
1.21635829,
11.32301392
],
[
2.82065367,
4.31959498,
8.59595752
],
[
3.66845293,
4.17023229,
0.53447056
],
[
7.28842864,
8.07864659,
0.40192013
],
[
7.39807071,
10.8063056,
2.37374207
],
[
3.49920122,
8.50652862,
3.76315223
],
[
8.67433978,
3.81929786,
4.86230597
],
[
0.9531991,
5.32825631,
8.40891966
],
[
7.60116164,
7.31865883,
4.9830041
],
[
5.99826512,
0.5416902,
6.97814305
],
[
10.50358124,
10.08301754,
5.4083082
],
[
3.60481994,
8.45223378,
1.66427164
],
[
0.39090826,
4.79869451,
3.08363736
],
[
10.28871857,
2.23703246,
4.15723628
],
[
3.56837017,
6.23795798,
8.10974519
],
[
9.67676487,
7.64131527,
6.54549491
],
[
8.0168482,
9.81299196,
7.58971233
],
[
1.35512841,
6.32128297,
6.00502852
],
[
8.40237923,
8.85431888,
10.28300723
],
[
9.30394208,
1.22420627,
7.3063845
],
[
1.6744901,
8.90765115,
7.94852047
],
[
3.57050012,
6.16859903,
11.13903832
],
[
2.80290173,
0.15272382,
6.60802859
],
[
9.91439994,
4.46032341,
0.44391311
],
[
1.92659788,
3.70766949,
4.72627817
],
[
1.98283857,
3.87957175,
10.43834387
],
[
4.26480096,
2.11409176,
10.69123713
],
[
8.78793518,
0.54111613,
1.26089113
],
[
5.58964639,
3.80885054,
0.81434627
],
[
8.59296346,
9.33739848,
1.4622108
],
[
11.29706301,
9.93193208,
11.07173478
],
[
2.80706126,
5.17499082,
2.04823863
],
[
2.34399486,
8.63908765,
10.84824182
],
[
6.69545964,
4.38613003,
5.37251588
],
[
10.20651928,
7.40543458,
3.51410944
],
[
8.35769548,
10.47610663,
4.16794044
],
[
1.15204428,
0.89601262,
9.99062063
],
[
3.33681272,
10.88512404,
10.07777411
],
[
9.8571234,
6.22637476,
8.84332604
],
[
9.93109166,
4.48678551,
6.20752227
],
[
8.45079425,
6.59726144,
1.27506519
],
[
6.08084611,
9.63666347,
1.24642057
],
[
6.29562924,
5.52367158,
2.8548356
],
[
5.40561041,
8.13376384,
3.74370619
],
[
1.96940557,
8.9286038,
5.31743319
],
[
9.57990367,
0.58022144,
9.9361418
],
[
6.51135625,
6.14961048,
11.13048825
],
[
4.3494198,
8.97555221,
6.46607645
],
[
0.04424994,
10.71409756,
8.24497777
],
[
4.74937199,
4.35086137,
9.65170742
],
[
1.99444615,
1.37191677,
3.92079115
],
[
1.56720549,
2.7700602,
7.75789782
],
[
0.28623273,
6.37765214,
0.38098029
],
[
3.36145654,
11.20904769,
1.24568687
],
[
5.8749689,
0.74403791,
2.60138822
],
[
4.41902663,
1.65581504,
5.13375658
],
[
6.77034322,
6.95831441,
8.29474271
],
[
6.67570249,
0.83829026,
9.92395574
],
[
3.78979118,
6.60557302,
4.74337322
],
[
0.43843539,
0.97291139,
6.16990125
],
[
1.68800682,
7.34923876,
3.03153445
],
[
8.90028105,
4.54679791,
2.92705888
],
[
10.60667211,
3.06693636,
9.66391886
],
[
2.86710483,
2.41455701,
1.64594462
],
[
7.78035299,
3.16800388,
0.02831606
],
[
11.17913066,
2.18004946,
1.38466455
],
[
3.90681219,
10.57061797,
3.92128172
],
[
7.87889199,
2.08077098,
5.23699542
],
[
5.42229566,
8.36372144,
10.41624774
],
[
6.8156629,
2.88213665,
8.1690282
],
[
3.93972238,
3.38386265,
7.05801933
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1998"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3803010914299094905092438
|
3803010914299094905092438626727316345526765362944385714563820148072924965801952592491140852924771385150603284808298096838075646734622564124792059677907218
| 2025-04-16T20:10:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.307575
|
[
[
-0.69672619,
0.75909242,
-0.73941425
],
[
-0.2482821,
-0.07118603,
0.8556229
],
[
-1.14270861,
-1.19463369,
1.3607106
],
[
-0.80610505,
-0.65723014,
-0.28508827
],
[
-0.43959777,
1.26594071,
0.16528674
],
[
-0.86159747,
-0.39373662,
0.51150647
],
[
0.51790392,
0.54154262,
1.95204451
],
[
-1.46766068,
1.05705857,
1.11576856
],
[
0.54426577,
-0.36401594,
0.81861519
],
[
1.3550773,
1.27640208,
-0.29500723
],
[
1.47420956,
-1.71244227,
-0.90325124
],
[
0.44865057,
-0.52735463,
0.15914874
],
[
-0.21799297,
-0.24972875,
-0.84439577
],
[
-1.10277373,
0.12715436,
-1.03029493
],
[
0.35897576,
-0.78764958,
0.21052121
],
[
1.37532777,
-1.56821602,
-0.00724338
],
[
-1.65189853,
-0.22755113,
-1.04440958
],
[
0.80365176,
-0.84414037,
0.41173714
],
[
0.187683,
-2.39756704,
0.48340202
],
[
0.53390149,
-1.58539188,
-0.89440846
],
[
-0.32201324,
1.60740988,
0.85753222
],
[
0.10219281,
-0.74082306,
-0.46045868
],
[
-0.05156858,
0.54917158,
0.11224967
],
[
-0.65620853,
0.55017048,
-1.2550714
],
[
-1.28330086,
-0.43560876,
0.42733962
],
[
-1.40035846,
-0.88881149,
1.28286067
],
[
0.52548348,
0.31939535,
-0.29488585
],
[
-0.25091409,
1.12601646,
-0.31074179
],
[
-2.0744526,
0.56107298,
-0.46512159
],
[
-1.81154638,
-0.34272156,
-0.58037129
],
[
1.33781137,
0.81564697,
1.93531738
],
[
0.65237855,
1.25327145,
-0.2676717
],
[
-0.22901457,
-0.4565361,
0.37550834
],
[
0.32732913,
0.62323352,
-0.12715575
],
[
-1.44880465,
-0.60698798,
-1.35829975
],
[
0.15495778,
0.27911191,
-0.32906457
],
[
-0.85792692,
-0.50362059,
-1.40569684
],
[
-0.07825809,
1.09952742,
-0.04348134
],
[
-0.8292277,
0.03993947,
0.75323717
],
[
-0.21847427,
0.82678454,
-0.07334559
],
[
-1.23355433,
1.83009963,
0.26919768
],
[
-0.04416831,
0.58147525,
-0.71857141
],
[
0.15042472,
0.10915764,
-0.47593843
],
[
0.14102385,
1.0317455,
-0.63410586
],
[
0.38536527,
-0.03068212,
0.28103323
],
[
-0.08215822,
-0.13407251,
0.1607546
],
[
-0.18397055,
0.32581892,
0.15457034
],
[
-0.02131885,
-0.31505298,
0.35804236
],
[
0.28774556,
0.43006139,
0.2141663
],
[
-0.20752,
-0.05855485,
-0.2377125
],
[
0.4822983,
-0.35006436,
-0.0590446
],
[
2.52927763,
0.55405205,
-0.75414715
],
[
0.12872605,
0.38213677,
-0.54484565
],
[
0.86376505,
-0.04336249,
0.42841537
],
[
1.0060595,
1.2323315,
0.84016579
],
[
0.01422325,
-0.59135023,
0.36296731
],
[
0.53985976,
0.55029306,
-0.5534936
],
[
0.35297182,
0.5312164,
0.02470946
],
[
0.19784327,
-0.83072027,
-0.0382672
],
[
0.17427448,
-0.27830378,
-0.83774574
],
[
0.12419784,
0.22537534,
1.45659872
],
[
0.06053558,
0.23480483,
1.11853498
],
[
-0.42846386,
0.21676259,
-0.08342989
],
[
0.62127115,
-0.54283376,
0.04842551
],
[
-0.56629942,
-0.27627365,
0.05849712
],
[
1.35519973,
-0.48725948,
1.12081667
],
[
0.57704764,
0.26136562,
0.05744201
],
[
0.29030785,
-0.18635,
-0.12986878
],
[
-0.66275412,
0.75904484,
-0.08289317
],
[
0.24739858,
-0.55920394,
-0.7958196
],
[
-0.18892551,
0.0886511,
-0.69868578
],
[
0.67389166,
0.68402062,
0.5927932
],
[
0.03175949,
-0.15972637,
0.15691165
],
[
-0.2048072,
-0.0747678,
-1.13432302
],
[
-0.87184085,
-0.01460771,
0.12018886
],
[
0.09543459,
-0.56149577,
-0.61357176
],
[
-0.54914631,
0.24290476,
-0.20236801
],
[
0.15564402,
0.01767701,
0.54999393
],
[
-0.04457226,
0.36882296,
0.57621762
],
[
0.13493281,
-0.25322364,
0.2316886
],
[
0.01686071,
-0.20888268,
-0.06580432
],
[
0.77837065,
1.00801814,
-0.13645649
],
[
0.98611533,
-0.61615944,
0.86374438
],
[
-0.57755317,
-0.08928491,
-0.01088075
],
[
0.00940511,
-0.91059094,
0.15168316
],
[
-0.05209054,
0.01442062,
-0.44197816
],
[
0.42582056,
-0.08118939,
0.51124
],
[
0.00208664,
-0.25520534,
-0.67786875
],
[
-0.30764545,
0.06317678,
-0.47585775
],
[
0.06899149,
-1.03190914,
0.29659542
],
[
0.06212443,
0.00679734,
-0.14428301
],
[
0.33668006,
-0.31718129,
0.01612631
],
[
0.82609217,
-0.53057434,
-0.40512726
],
[
0.19997703,
-0.25673604,
-0.22918926
],
[
0.00776454,
-0.2156479,
-0.41736699
],
[
0.32106102,
0.40140363,
-0.35618716
]
] |
[
[
0.017883076583462776,
-0.007852531429224062,
0.005176245042109655
],
[
-0.007852531429224062,
0.013749817831569746,
0.006940269035037963
],
[
0.005176245042109655,
0.006940269035037963,
0.018186246916679513
]
] | true
| null | null | null | null | null | 2.696842
| 1.082028
| null |
CO_1157577620351560413804784
|
11575776203515604138047843344936719304804010849800417361239181314294922883473747138377780126109450854923909387251831951333832748514658031769577469261500909
|
6627888017752024710505244282855375651078082009972100722347684806451279206753843137918688329144438799178106911429711797434852007055136636008235238012645089
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0697889,
1.5617017,
8.86393019
],
[
1.0669828,
10.41715172,
6.46447026
],
[
2.04063593,
5.65647103,
4.09435557
],
[
2.38351256,
7.07738969,
1.04283964
],
[
10.95576266,
5.30731635,
10.24267731
],
[
9.22772899,
8.54334048,
4.8506269
],
[
7.49402011,
0.19373895,
7.74511084
],
[
5.87764619,
2.54502948,
6.15604487
],
[
9.69470227,
2.58695267,
0.24177817
],
[
9.69988282,
0.47864136,
5.23836516
],
[
1.31666402,
10.10765818,
9.87376707
],
[
5.90185789,
6.57304622,
4.52768892
],
[
4.52349744,
10.30555066,
5.9678472
],
[
6.35023043,
2.82455092,
10.03511178
],
[
5.17437098,
6.41762019,
9.54598594
],
[
10.84848835,
5.96921264,
7.08154004
],
[
7.37054477,
5.01592732,
1.31291008
],
[
3.92180991,
1.04209756,
2.93793899
],
[
8.21170843,
7.8646972,
8.14141729
],
[
10.22293693,
6.16378669,
2.16549688
],
[
2.51807704,
2.01753566,
5.79775812
],
[
4.22485841,
9.6093247,
0.3016919
],
[
0.45561235,
2.78383988,
3.35511935
],
[
9.08750687,
10.59846884,
10.9383019
],
[
2.87902827,
7.62968933,
7.01760285
],
[
3.12468772,
1.25591111,
11.02070048
],
[
2.7858946,
4.05555571,
8.54192905
],
[
3.75288075,
4.12777276,
0.78106458
],
[
7.1941968,
8.04064705,
0.29371272
],
[
7.48687445,
10.94718279,
2.27238847
],
[
3.31040241,
8.58122061,
3.71099653
],
[
8.49140469,
3.78826735,
4.81207176
],
[
0.94374719,
5.30270137,
8.64348363
],
[
7.62679871,
7.36311293,
4.99500028
],
[
5.85717097,
0.36738392,
6.6691139
],
[
10.56309673,
9.95507745,
5.64372177
],
[
3.94381405,
8.26420289,
1.90004221
],
[
0.1314706,
4.79794234,
3.17313447
],
[
10.03001937,
2.1998551,
4.10677774
],
[
3.58232602,
5.99083622,
8.13997175
],
[
9.76691128,
7.4652886,
6.57294165
],
[
7.87785964,
9.57890587,
7.33061094
],
[
1.24646147,
6.45712339,
6.12350277
],
[
8.31097433,
8.48458826,
10.04869987
],
[
9.22735092,
0.89371771,
7.06941289
],
[
1.68440335,
8.89161644,
8.08250283
],
[
3.53801683,
5.9659972,
11.14529552
],
[
2.89501642,
0.11644626,
6.49199529
],
[
9.77443965,
4.72076578,
0.58225917
],
[
1.86799351,
3.84376686,
4.99095858
],
[
2.66147619,
3.38232806,
10.4389048
],
[
4.85038015,
1.63802447,
10.51546231
],
[
8.66303311,
0.72405802,
1.15292753
],
[
5.63661792,
3.87062118,
0.89980746
],
[
8.43234782,
9.42405515,
1.1001887
],
[
10.92175679,
9.98730198,
10.76096021
],
[
2.76691296,
5.04165821,
2.31761423
],
[
2.18374142,
8.62097986,
11.18892267
],
[
6.57000242,
4.55317305,
5.36257227
],
[
10.22135555,
7.53092975,
3.60604297
],
[
8.61669321,
10.43007817,
3.87988887
],
[
1.35994993,
0.85131879,
10.08901438
],
[
3.37669965,
10.67827658,
10.10553174
],
[
9.7584063,
6.30871216,
8.91976697
],
[
9.88995224,
4.60748613,
6.00938779
],
[
8.38366553,
6.81694313,
1.30849892
],
[
6.04423274,
9.71702035,
1.20488553
],
[
6.08339152,
6.07192363,
2.69326295
],
[
5.21113277,
8.5850526,
4.62505135
],
[
2.30780397,
9.05797696,
5.56212521
],
[
9.94951033,
1.06715886,
10.27061848
],
[
6.56877113,
6.07442078,
11.01172849
],
[
4.42448159,
8.86241248,
7.25159513
],
[
0.28731209,
10.97190807,
8.28114555
],
[
5.27102599,
4.33159003,
9.43864478
],
[
2.04609927,
1.61009316,
3.80892611
],
[
1.52783518,
2.57100712,
7.82694611
],
[
0.36825154,
6.4401294,
0.54437576
],
[
3.39911222,
11.20372994,
1.25507726
],
[
5.92757405,
0.80233094,
2.64797896
],
[
4.42164693,
1.96410289,
4.83181045
],
[
6.5841553,
6.7430901,
8.17671711
],
[
7.4560055,
0.0635104,
9.66213831
],
[
3.73309414,
6.60632361,
4.82926628
],
[
0.4101574,
0.97433358,
5.75852944
],
[
1.71942174,
7.43029513,
3.06176951
],
[
8.55559045,
4.61980429,
2.96784323
],
[
10.89171308,
3.33088023,
10.04039089
],
[
3.27758602,
2.3420293,
1.52600535
],
[
7.88682041,
3.46942727,
11.12651135
],
[
11.18785905,
2.35989475,
1.56381432
],
[
3.64563397,
10.59385046,
3.96828531
],
[
7.58296332,
2.07016675,
5.26787592
],
[
5.27044784,
8.2549488,
10.50287972
],
[
6.77624297,
2.34191691,
8.09112972
],
[
3.91462493,
3.01133692,
7.15172367
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5848"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3772533607098029933701714
|
3772533607098029933701714590793608741106435018862509086323088099547655128460274875022243283832688280359851120933076316638283913661112791683373741927859175
| 2025-04-16T15:42:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.65549
|
[
[
0.11986288,
-0.01030968,
1.79341309
],
[
0.65602453,
0.50510449,
-0.05584276
],
[
-0.08588647,
0.00090766,
0.48797166
],
[
-0.80915203,
0.25567894,
-0.3282629
],
[
-0.5983167,
-0.73337041,
0.13020797
],
[
0.28581691,
-0.41853402,
-0.15086854
],
[
-1.01180496,
0.27510161,
0.03397472
],
[
-0.87480741,
-0.22844701,
-0.6824042
],
[
0.4495833,
-0.20789164,
-0.79997902
],
[
-0.16589454,
0.13699466,
0.06853421
],
[
0.40528453,
0.96330883,
-0.25944369
],
[
-0.56673116,
0.31189057,
-0.63404957
],
[
-0.01133656,
0.34069658,
0.26339184
],
[
0.47754516,
-0.2432953,
0.72641114
],
[
0.10862659,
-0.0016469,
-0.68742509
],
[
-0.86701592,
-0.05227187,
0.53862991
],
[
-0.99577388,
-0.69887481,
-0.07848222
],
[
0.96743472,
-0.18493844,
0.07468195
],
[
0.48105753,
-0.7800501,
-0.98532709
],
[
0.4475522,
-0.55915713,
0.17474317
],
[
1.10978518,
-0.25267922,
0.60712425
],
[
-0.61260701,
1.36405231,
-0.32086111
],
[
0.02091411,
-0.3198837,
-0.3302039
],
[
0.03016441,
0.63720565,
0.63236328
],
[
0.7182922,
-0.10478091,
0.67355694
],
[
-1.1893701,
0.38151105,
-0.50723232
],
[
0.6355955,
-0.79737203,
0.35085436
],
[
1.11912603,
-1.14893935,
-0.18682476
],
[
0.01767413,
-0.75349115,
0.19694052
],
[
0.75871813,
1.43595236,
0.72430975
],
[
0.90297248,
-0.5590848,
-0.1044219
],
[
0.51378221,
-0.31778353,
1.31165136
],
[
-1.06830277,
0.15960727,
-0.13608949
],
[
0.9750689,
0.27658889,
-0.26193541
],
[
0.4653764,
0.6926024,
0.11938881
],
[
-0.01656373,
0.31613327,
-0.1034281
],
[
-0.34441853,
-0.94076002,
0.69378196
],
[
-0.42423522,
-0.03158729,
0.16726851
],
[
0.4060929,
-0.0323833,
0.37266063
],
[
-0.30167121,
0.17168558,
0.05863705
],
[
0.11635821,
-0.54589759,
-0.91125057
],
[
-0.04400383,
-0.1054492,
0.11325074
],
[
-0.49731211,
-0.37968873,
-0.24249458
],
[
0.31295779,
-0.36337682,
-0.75200033
],
[
-0.14758314,
-0.45345131,
-0.79749804
],
[
0.22605609,
-0.0463892,
-0.24280345
],
[
-0.3958337,
0.62776225,
0.23655721
],
[
-0.10042811,
-0.69420235,
0.21397798
],
[
0.17275016,
0.69258907,
0.25847503
],
[
-0.04958727,
0.24309599,
-0.75923273
],
[
0.11398022,
0.20018675,
-0.07516517
],
[
0.14994586,
0.02437628,
0.06061445
],
[
-0.15491066,
0.23839465,
0.26105472
],
[
-0.65192169,
0.22104837,
-0.18630928
],
[
-0.34380177,
0.47108764,
0.069142
],
[
-0.01215342,
-0.12801423,
-0.54476373
],
[
-0.52623919,
1.51466392,
0.4227919
],
[
1.00386598,
-1.8612824,
0.93962567
],
[
0.53686262,
-0.08772224,
-0.43207156
],
[
0.31417221,
0.63861662,
1.04688023
],
[
-0.32547936,
-0.14199211,
0.08332303
],
[
0.819642,
-0.34284855,
0.13322968
],
[
-0.11325422,
-0.55225566,
-0.01410944
],
[
0.27498055,
-0.34023967,
0.5163671
],
[
-0.27789193,
0.62480102,
-0.54052937
],
[
0.06638111,
0.64678626,
-0.684041
],
[
0.40210574,
-0.19844001,
-0.62638099
],
[
-0.27303533,
0.20768657,
0.93267322
],
[
-0.68212093,
0.27410794,
-0.94114689
],
[
-0.02011489,
-0.50110154,
-0.1553133
],
[
-0.11286974,
-0.58600183,
0.58328221
],
[
-0.0762437,
0.13483416,
0.01114249
],
[
0.03446163,
0.02340226,
-0.11482322
],
[
-0.60825055,
0.57200059,
-0.61543107
],
[
0.15446166,
0.71476493,
-0.09386603
],
[
-0.55488935,
0.84118664,
0.36200965
],
[
-0.91675399,
0.20372433,
1.16626277
],
[
0.73291339,
0.36487725,
-0.08105115
],
[
0.14915301,
-0.43143038,
0.12593828
],
[
0.0726137,
-0.60850788,
-0.23110612
],
[
-0.63269902,
-0.10192404,
-0.15721873
],
[
0.31855075,
0.08824334,
0.08501917
],
[
0.38058308,
-0.18603935,
0.18092724
],
[
-0.72237982,
-0.35354133,
-0.5162712
],
[
-0.97164189,
0.20967919,
-0.13711407
],
[
0.69308726,
-0.68036735,
-0.45635343
],
[
-0.11206731,
-0.23159591,
-0.17661197
],
[
0.7896094,
0.548245,
-0.19532541
],
[
0.02428033,
-0.5486147,
0.07110237
],
[
-0.90344353,
0.75809008,
0.01847489
],
[
-0.30634004,
-0.04646285,
0.13033115
],
[
0.0058926,
0.49360024,
-0.48747493
],
[
-0.06144911,
0.14236172,
0.0859047
],
[
-0.48234873,
-0.09899876,
0.37254505
],
[
0.28518588,
0.06932151,
-0.36572611
],
[
0.78094692,
-0.24695984,
-0.65147414
]
] |
[
[
0.05418885256648479,
-0.005255176165157035,
0.0006865208652531601
],
[
-0.005255176165157035,
0.04024599981230734,
0.009833873191916196
],
[
0.0006865208652531601,
0.009833873191916196,
0.03658014547780374
]
] | true
| null | null | null | null | null | 2.314091
| 0.834779
| null |
CO_3404918923432157869741135
|
3404918923432157869741135213906064284517420180187949174908056392771271789850164818080788391434752558084521871671551197207870977942943674983386147084300788
|
12049660530349979831347384336497869852209897912785447961474020532989757305089095055432938829601040665334194465678741435319204452100707503960195075660316104
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29928349,
1.54054161,
8.20855814
],
[
0.92047958,
10.24998159,
6.4593527
],
[
2.0680096,
5.62033293,
3.98230994
],
[
2.32978704,
7.09798908,
1.06386808
],
[
11.26057789,
5.06626939,
10.14581531
],
[
9.10490147,
8.53463803,
4.82505815
],
[
7.7638208,
0.49621825,
8.37457277
],
[
5.91701253,
2.62994288,
6.43084676
],
[
9.74574031,
2.31006059,
0.00806777
],
[
9.66573272,
0.73762946,
5.26081149
],
[
1.31079474,
10.03825947,
9.80554052
],
[
6.01242808,
6.38303866,
4.49961962
],
[
4.55029059,
10.72566061,
6.10205253
],
[
5.98822691,
2.63927695,
10.19697413
],
[
5.21359649,
6.43430114,
9.65756525
],
[
10.91687001,
6.06181552,
6.97780022
],
[
7.42959439,
4.81090912,
1.16113828
],
[
3.95608395,
1.07146783,
3.04395277
],
[
8.34896866,
7.97853358,
8.43034498
],
[
10.23352666,
5.9668877,
2.02793619
],
[
2.43525904,
2.09299625,
5.84540682
],
[
4.1849879,
9.60492294,
0.17722919
],
[
0.76084145,
2.70149511,
3.04561584
],
[
9.34291098,
10.31458235,
11.13434392
],
[
2.79666413,
7.62918381,
6.80946404
],
[
2.52164245,
1.24198211,
0.06042038
],
[
2.82351494,
4.33841563,
8.47037149
],
[
3.63254482,
4.2204332,
0.46044418
],
[
7.15205404,
8.04977448,
0.52394393
],
[
7.3398946,
10.84286142,
2.29231942
],
[
3.50890453,
8.61241064,
3.81537625
],
[
8.56775045,
3.87771348,
4.72752397
],
[
1.05112234,
5.37984146,
8.33898858
],
[
7.56464989,
7.31158431,
5.23774736
],
[
6.08879639,
0.4515805,
6.86898554
],
[
10.49457629,
10.06657734,
5.47279567
],
[
3.6385019,
8.5597587,
1.7660774
],
[
0.41947006,
4.77303239,
2.95880417
],
[
10.31169048,
2.18465118,
4.00577366
],
[
3.67722518,
6.2364201,
8.09894768
],
[
9.73953829,
7.81000141,
6.78887757
],
[
8.0703128,
9.90800702,
7.95758127
],
[
1.25843896,
6.49933163,
5.86459205
],
[
8.28730441,
8.72120322,
10.34413605
],
[
9.44349009,
1.27332474,
7.27139284
],
[
1.5960171,
8.77316066,
7.99738437
],
[
3.72996843,
6.2083798,
11.20159931
],
[
2.83168117,
0.1802407,
6.66001605
],
[
9.94811442,
4.3725817,
0.36833175
],
[
1.94145262,
3.73165529,
4.78639889
],
[
1.92541202,
4.13934114,
10.43373309
],
[
3.98566224,
2.23779256,
10.64752024
],
[
8.76279797,
0.46910981,
1.09110863
],
[
5.63432719,
3.78602954,
0.75271555
],
[
8.52869013,
9.25610396,
1.42672709
],
[
11.20543017,
9.92061794,
11.20644246
],
[
3.00599765,
5.19988071,
2.13717934
],
[
2.27675182,
8.70494905,
10.96309775
],
[
6.62575832,
4.38769635,
5.4452976
],
[
9.89768602,
7.34845906,
3.44643814
],
[
8.41285634,
10.49933946,
4.08125034
],
[
0.92996616,
0.9761172,
10.04613248
],
[
3.14939883,
10.93920894,
10.23363259
],
[
10.01221271,
6.33601717,
8.88777606
],
[
9.90784319,
4.57941003,
6.08289268
],
[
8.49065365,
6.57918604,
1.26281092
],
[
5.98034426,
9.65282768,
1.36316741
],
[
6.36116129,
5.73525809,
2.64957404
],
[
5.44961801,
8.24237458,
4.12589738
],
[
2.15413096,
9.08369051,
5.34182039
],
[
9.32090208,
0.67753673,
9.82674434
],
[
6.68989615,
6.07156267,
11.01879315
],
[
4.35060351,
8.92673748,
6.84136138
],
[
0.17205124,
10.76084544,
8.26358565
],
[
4.66260303,
4.35075,
9.64180108
],
[
2.03664827,
1.22454785,
3.86124734
],
[
1.57537749,
2.75160424,
7.57403881
],
[
0.34710267,
6.35128895,
0.49200389
],
[
3.44509343,
11.32255337,
1.38098347
],
[
5.96491772,
0.93379305,
2.67087394
],
[
4.50388429,
1.77343005,
5.05054896
],
[
6.68474653,
7.00018763,
8.35828337
],
[
6.43030158,
0.71094508,
9.87761402
],
[
3.78456044,
6.5972202,
4.96401215
],
[
0.47796181,
0.95138071,
6.11914316
],
[
1.73863077,
7.4528918,
3.06340901
],
[
8.83126686,
4.52711316,
2.86576318
],
[
10.52272773,
3.06944223,
9.56035928
],
[
2.88062891,
2.60545496,
1.73805648
],
[
7.85002101,
2.91984978,
11.24548387
],
[
0.15444897,
2.1079474,
1.25057829
],
[
4.07409629,
10.54597721,
4.13384733
],
[
7.94655717,
2.04722044,
5.23896948
],
[
5.43924263,
8.34996816,
10.50136677
],
[
6.69792507,
2.70736654,
8.26494463
],
[
3.97519113,
3.27601507,
7.10897115
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2933"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3794621042750584497472757
|
3794621042750584497472757799450491895887880576670786741755255006440397053234619214275092292214761184434996135614546789949593536945258892575678799900667313
| 2025-04-16T17:48:04
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.965493
|
[
[
0.51483529,
-0.06079011,
0.20773637
],
[
-0.41162895,
0.64050827,
0.26404507
],
[
-0.23202109,
-0.48089569,
-0.13573147
],
[
0.13719732,
0.05184062,
-0.56791333
],
[
0.14141502,
1.28507545,
-0.29491688
],
[
1.21415337,
-0.5659135,
1.11154754
],
[
-0.54578632,
-0.2647765,
-1.68503652
],
[
0.01648257,
0.43980581,
-0.16636043
],
[
-0.78364342,
-0.17343986,
1.85821922
],
[
0.5692351,
-0.82893141,
-0.59110862
],
[
-0.33953284,
0.93742027,
0.78398269
],
[
-0.68034799,
0.15426692,
0.77432865
],
[
0.2816893,
0.93976083,
1.63915552
],
[
-0.10567906,
0.60395578,
0.68629312
],
[
-0.01735762,
0.00155408,
-0.84838261
],
[
-0.20461202,
0.88073014,
0.14096733
],
[
-0.36476603,
0.91878035,
-1.3764254
],
[
-0.70119757,
-0.79846045,
0.36333631
],
[
-1.28035214,
-0.22234078,
-0.79959976
],
[
0.6483382,
0.72614522,
-0.48070616
],
[
-0.23719682,
-0.51841342,
0.17739955
],
[
-0.58830863,
0.6684448,
0.02178768
],
[
0.10509955,
-1.20287436,
1.01663742
],
[
1.21111478,
-0.23339945,
-0.57568501
],
[
0.47240992,
-0.49000496,
0.06818408
],
[
-0.39915244,
-0.81320059,
1.1940986
],
[
0.75230521,
0.46334029,
-1.24090613
],
[
0.63628935,
-1.77279693,
-0.06040476
],
[
-0.84647894,
-0.47546217,
-0.27003091
],
[
-0.19192222,
0.09726202,
-0.19691378
],
[
0.81890443,
1.12951538,
-0.38550324
],
[
-0.14152656,
-0.68536993,
0.68213947
],
[
-0.35819621,
0.10940997,
0.6337945
],
[
-1.1089269,
-0.85010517,
-0.27820519
],
[
0.41626345,
-1.06422914,
-0.19338141
],
[
0.32556252,
-0.43924751,
-0.50831433
],
[
0.42407323,
0.18671047,
-0.22392403
],
[
0.5061353,
-0.09625,
-0.0553349
],
[
0.19810985,
0.07051069,
-0.10142123
],
[
-0.29314737,
-0.71305169,
-0.00802259
],
[
0.65547989,
-0.45156913,
-0.47860474
],
[
0.13970692,
0.44090753,
0.45723382
],
[
0.13520663,
-0.19107943,
-0.53259413
],
[
0.51515861,
0.85338407,
1.49320879
],
[
-0.5929267,
0.00318866,
1.13359298
],
[
0.05231012,
-0.09283259,
-0.40597361
],
[
-0.02320286,
-0.15832187,
-0.33519808
],
[
-0.36667875,
-0.06321896,
0.00189021
],
[
0.12132577,
-0.29037921,
-0.23620404
],
[
-0.39492263,
1.1761357,
-0.28738719
],
[
-0.03415419,
-0.74227862,
1.94201172
],
[
0.30660245,
-0.24231857,
-0.44952773
],
[
0.0555623,
0.69791712,
0.32300961
],
[
0.12776392,
0.41266737,
0.54376695
],
[
-0.9443051,
-0.48743753,
0.40363129
],
[
0.3622956,
0.01237681,
-0.62344793
],
[
-1.08780749,
-0.08785967,
-0.24190613
],
[
-0.69686099,
0.57778337,
0.0651832
],
[
0.38016692,
0.61334445,
-0.19466123
],
[
-0.15462013,
0.24768638,
-0.15616883
],
[
-0.6903193,
0.88162612,
-0.86570336
],
[
-0.44947024,
0.70458267,
-0.21304133
],
[
-0.06047574,
-0.30094619,
-0.13668764
],
[
-0.34195654,
0.02172491,
0.78397541
],
[
-0.09865181,
-0.50466937,
-0.25176873
],
[
-0.48845297,
0.25732568,
0.38849758
],
[
1.36329244,
0.27131576,
0.28085776
],
[
0.11953567,
0.41188607,
0.01679365
],
[
-0.52570898,
-1.51531756,
-0.30626426
],
[
-0.80106914,
0.66739282,
0.14596091
],
[
-0.57020061,
-1.21608686,
-0.46485192
],
[
0.32349342,
-0.94710118,
1.66298167
],
[
0.01700413,
-0.17720003,
-0.2245301
],
[
0.15811063,
-0.0544845,
-0.17659783
],
[
-0.46635157,
0.76081539,
-0.47091346
],
[
-0.69333562,
1.04311811,
-0.39947701
],
[
0.16127657,
-0.16835978,
-0.25351469
],
[
0.39298138,
-0.43182329,
-0.00031958
],
[
0.34892807,
-0.66771397,
0.01401677
],
[
0.57483403,
-0.60861806,
0.04654667
],
[
0.58132043,
-0.24867835,
-0.64328359
],
[
0.27534583,
0.21070629,
-0.48620518
],
[
0.18693207,
0.22925324,
-0.40775068
],
[
1.06112996,
1.01342326,
-0.06184708
],
[
0.03646942,
-0.64566934,
0.30544163
],
[
0.20300706,
-0.17271637,
0.5531775
],
[
0.07342997,
0.49507616,
-0.5063264
],
[
0.85989494,
0.37622951,
-0.70300999
],
[
-0.40891661,
1.22046372,
-0.3010752
],
[
0.00666197,
-0.6772048,
-0.4030898
],
[
-0.15800151,
-0.24160436,
-0.75754733
],
[
-0.18959412,
0.0438507,
-0.40146402
],
[
0.39849049,
0.2422762,
0.09980109
],
[
0.79550489,
-0.10661878,
-0.14720459
],
[
0.39683262,
0.16279545,
0.82064033
],
[
-0.47313346,
-0.15084121,
0.30572513
]
] |
[
[
0.032055368473892544,
-0.006140127956110043,
0.0019460113507605617
],
[
-0.006140127956110043,
0.020550570587879097,
0.0034295774752076576
],
[
0.0019460113507605617,
0.0034295774752076576,
0.020227394151974384
]
] | true
| null | null | null | null | null | 2.079316
| 0.950093
| null |
CO_6940100290917280866738652
|
6940100290917280866738652027374599068078848682690220846701678047973502413156001711011396966404907163493725827960885006793483707664475685162379050411918187
|
4945764584012458357879772873060951889923810509678593963793181294964296419522828755705404461465375038979168475063379256734654743378505034163854868207463758
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00151986,
1.46871985,
8.50308466
],
[
1.05216941,
10.31626059,
6.4196015
],
[
1.94366732,
5.62630157,
4.22270681
],
[
2.18058319,
7.02545763,
1.11170858
],
[
10.85286315,
5.28599187,
10.23779586
],
[
9.15142752,
8.71317023,
4.79058142
],
[
7.53348026,
0.21601829,
7.99443551
],
[
5.75803117,
2.44129225,
6.17256301
],
[
9.75599775,
2.56626933,
0.09356419
],
[
9.66100648,
0.82554621,
5.43604328
],
[
1.39956948,
9.92124242,
9.78234235
],
[
6.0633543,
6.43006185,
4.55280801
],
[
4.56143229,
10.24621757,
5.78146781
],
[
6.29824411,
2.82740868,
9.93636273
],
[
5.30239196,
6.435314,
9.63436527
],
[
10.88790998,
5.98410499,
7.06791354
],
[
7.36381944,
4.92415467,
1.25017394
],
[
3.89648496,
1.00794168,
2.89699887
],
[
8.39105534,
7.8924751,
8.1887176
],
[
10.11453159,
6.02336687,
2.24572052
],
[
2.46182231,
2.05554913,
5.90134466
],
[
4.15885799,
9.49437802,
0.29541929
],
[
0.55464124,
2.84079829,
3.28866666
],
[
9.2055046,
10.65636454,
10.96179055
],
[
2.82883802,
7.64828147,
7.09559039
],
[
3.11446643,
1.25537024,
10.91212758
],
[
2.7952135,
4.20824747,
8.54205458
],
[
3.72071264,
4.30872597,
0.76778952
],
[
7.31253486,
8.17838471,
0.34747065
],
[
7.40405894,
10.98634656,
2.2811657
],
[
3.38408935,
8.34910541,
3.82040748
],
[
8.51279998,
3.86316339,
4.8152395
],
[
0.94491958,
5.28934179,
8.61406793
],
[
7.71783596,
7.40436008,
5.00249988
],
[
5.7870935,
0.3808432,
6.62637363
],
[
10.54157262,
10.26329358,
5.52813225
],
[
3.6593604,
8.24792889,
1.86544629
],
[
0.13328945,
4.87891917,
3.32397419
],
[
10.14218657,
2.4254813,
4.26642676
],
[
3.64165877,
6.23466867,
8.27142491
],
[
9.84041253,
7.73633837,
6.68695738
],
[
7.90681752,
9.66141877,
7.2825716
],
[
1.28145053,
6.36042873,
6.10033849
],
[
8.31072882,
8.6581256,
9.98004189
],
[
9.36562209,
1.01258407,
7.36875459
],
[
1.51287292,
8.75566953,
8.05889488
],
[
3.49524177,
6.06851457,
11.1864585
],
[
2.82819745,
0.02839695,
6.41741716
],
[
9.65426755,
4.76104471,
0.52244616
],
[
1.92298704,
3.65562675,
4.80051936
],
[
2.74847785,
3.4371521,
10.2868041
],
[
4.96688702,
1.59380569,
10.48531053
],
[
8.66756425,
0.72637797,
1.07895814
],
[
5.62078668,
3.96096472,
0.76479965
],
[
8.62053801,
9.55440538,
1.18747666
],
[
11.04212749,
9.8569104,
10.85445472
],
[
3.00792945,
5.25304735,
2.36693868
],
[
2.35258425,
8.47298374,
11.02405697
],
[
6.53568363,
4.37222403,
5.32924164
],
[
10.11305592,
7.53137534,
3.57111101
],
[
8.43006706,
10.49832036,
4.07682796
],
[
1.40882233,
0.7698183,
9.90676394
],
[
3.38498529,
10.64504644,
10.10237204
],
[
9.85060063,
6.30493205,
8.84001736
],
[
9.70578121,
4.7782995,
6.11379981
],
[
8.42248578,
6.81324664,
1.41128333
],
[
6.01620501,
9.65102073,
1.29861242
],
[
6.17965747,
5.83282263,
2.75723016
],
[
5.30354656,
8.60340886,
4.68695466
],
[
2.3072597,
8.86007644,
5.45925051
],
[
10.13988203,
1.08263526,
10.19175857
],
[
6.85328867,
6.23229252,
10.9043708
],
[
4.28547105,
8.95124262,
7.25694483
],
[
0.2276313,
10.80891876,
8.18229907
],
[
5.17527293,
4.33447838,
9.47802574
],
[
1.94756435,
1.30253981,
3.84901437
],
[
1.53163727,
2.74785224,
7.81408945
],
[
0.23233986,
6.43584037,
0.62402012
],
[
3.37467676,
11.26946219,
1.20324377
],
[
5.90047081,
0.9196199,
2.65491933
],
[
4.29098922,
1.87073946,
4.89391304
],
[
6.70713758,
6.87556008,
8.28131674
],
[
7.54227913,
11.28469783,
9.88043168
],
[
3.72206777,
6.41542769,
4.84594882
],
[
0.35870447,
1.19654744,
6.15599275
],
[
1.63486409,
7.3511462,
3.10361306
],
[
8.62430361,
4.54478465,
2.97128005
],
[
10.52507838,
3.39975914,
9.75674063
],
[
3.28673701,
2.35718291,
1.45557689
],
[
7.82416346,
3.25888694,
11.237048
],
[
11.22399137,
2.61096928,
1.49968952
],
[
3.7774499,
10.43989058,
3.89262498
],
[
7.78014657,
2.00193826,
5.31900596
],
[
5.29677704,
8.24341622,
10.57388031
],
[
6.71231337,
2.22833408,
8.02617751
],
[
4.00325238,
3.22218531,
7.03836822
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5000"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3812684771191741653343714
|
3812684771191741653343714593888369067800790199786496480593722635606796175336980268464178430937707336422766172901030552646976220564076910988359749206588003
| 2025-04-16T20:09:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.50837
|
[
[
-0.40272102,
-0.14536601,
-0.83856223
],
[
-0.60521907,
-1.84881125,
0.86352182
],
[
0.65739647,
0.55822858,
-1.46162275
],
[
-0.35593134,
0.05352391,
1.57229992
],
[
0.84173543,
-0.39137298,
-0.5066433
],
[
-1.16479961,
1.38489022,
1.54754391
],
[
-0.37054072,
0.35295299,
-0.57760558
],
[
0.3205242,
-0.3601807,
0.84130086
],
[
1.31677141,
-0.34962212,
-0.04109309
],
[
-0.27864055,
-0.58878589,
-0.06593558
],
[
-0.66055831,
0.4986921,
0.2974755
],
[
0.85007364,
1.68138153,
2.01313826
],
[
0.51083809,
0.19845059,
-0.07370832
],
[
-0.11525397,
0.84556673,
0.07384432
],
[
-0.41869795,
-0.47266974,
0.02789108
],
[
0.3320484,
1.3839274,
-0.05152025
],
[
-0.11466215,
0.10391722,
-0.93834471
],
[
0.16558419,
0.4569517,
-0.10134289
],
[
-0.19090742,
1.08308946,
-0.27278804
],
[
0.98133805,
-0.22815067,
0.18361693
],
[
-0.87504003,
-0.49080219,
0.12882109
],
[
0.25295217,
-0.19026129,
-0.21393999
],
[
-0.08846583,
-0.25485543,
-1.56893048
],
[
1.64418999,
0.49090335,
0.45058302
],
[
0.18249731,
0.0576962,
-0.75824309
],
[
-1.33489261,
-0.52994491,
0.42026044
],
[
-0.84222998,
1.53878866,
0.32253665
],
[
-1.36362301,
-0.6129966,
0.19805801
],
[
-0.08780638,
-0.54741457,
0.06508296
],
[
0.73042415,
-0.36141116,
0.39864807
],
[
-1.16129022,
0.68480029,
-0.81549185
],
[
-0.33874306,
-0.16890257,
0.11594373
],
[
-0.26759296,
0.16302856,
-0.57589804
],
[
-0.72194792,
-0.96293472,
-0.256929
],
[
-0.20337618,
-0.83735473,
0.66818685
],
[
-0.45122655,
-0.04984152,
-0.48709859
],
[
-0.16458857,
0.24460971,
-0.0477453
],
[
-0.42761556,
-0.43937178,
-0.31008645
],
[
-0.34078531,
-0.13470015,
0.55173613
],
[
0.28263658,
0.08707835,
0.63663641
],
[
0.88979777,
-0.92373674,
0.05965886
],
[
-0.07622313,
-0.4434079,
0.32319096
],
[
-0.8356233,
-1.13495281,
0.79652641
],
[
-0.75078103,
-0.54207129,
0.16007525
],
[
0.0913592,
0.17101659,
-0.03912724
],
[
-0.3445376,
0.9161438,
1.26878238
],
[
0.51221248,
0.23661808,
-0.99494856
],
[
-0.03415776,
-0.06657979,
0.35655501
],
[
0.04182841,
0.81136174,
-0.07934292
],
[
0.28081681,
-1.1277082,
0.12424864
],
[
0.49900749,
0.13424247,
0.19832066
],
[
0.90470807,
0.26224654,
-0.71674805
],
[
-0.5390047,
-0.85008678,
0.70125654
],
[
0.85319206,
0.07793259,
0.80928651
],
[
-0.07731304,
0.34067805,
-0.21293767
],
[
-0.40735686,
0.07262783,
-0.30496873
],
[
-0.12041694,
-0.23430509,
-0.11388724
],
[
0.29039337,
0.53336742,
-0.78700915
],
[
0.5154222,
-0.13338764,
-0.70592784
],
[
0.43470074,
-1.72522955,
-1.72242241
],
[
-0.42015924,
-0.31662322,
-0.23875416
],
[
0.51956819,
-0.52582842,
-0.61370078
],
[
0.04705113,
-0.3442533,
-0.32241103
],
[
-0.48867032,
-0.00540538,
0.06119904
],
[
0.56709168,
-0.27908247,
0.16213603
],
[
-0.27295582,
-0.37538378,
-0.25512742
],
[
0.14811517,
-0.34551355,
0.03624615
],
[
-0.26893154,
-0.37986443,
-0.99471152
],
[
0.63726046,
-0.56738517,
-0.09083489
],
[
-0.73697931,
0.59246965,
1.18302369
],
[
-0.00626501,
-0.11495317,
-0.47131005
],
[
0.80507648,
-0.20183706,
0.30407966
],
[
-0.25288036,
0.18718266,
0.22589646
],
[
0.99220916,
0.72628422,
-0.20494352
],
[
-0.27952158,
0.16324409,
0.10732327
],
[
0.09435602,
1.27102331,
-0.05717678
],
[
0.77186345,
-0.3532674,
-0.57593201
],
[
-1.26269395,
0.06670955,
0.08798881
],
[
-0.21649368,
0.35213119,
0.57774739
],
[
-0.13107357,
0.1345718,
-0.37769894
],
[
-0.62402819,
0.26995753,
-0.87258257
],
[
0.60518013,
0.13656938,
-0.14933392
],
[
-0.23217292,
-0.15504473,
-0.0769567
],
[
0.93166567,
-0.61490507,
0.8027702
],
[
0.41283234,
0.13376849,
-0.60794393
],
[
0.24121533,
1.28342689,
-1.23793777
],
[
0.67155456,
-0.19882937,
0.55113066
],
[
-0.92040256,
-0.76639248,
1.22081118
],
[
0.20458649,
0.02189674,
0.38628721
],
[
-0.34637326,
0.22118822,
-0.35512547
],
[
-0.12137542,
0.42461521,
1.14667116
],
[
0.55472139,
0.04264331,
0.11331988
],
[
-0.0459365,
1.37302724,
-0.08436727
],
[
-0.30944455,
0.36331311,
0.34510812
],
[
-0.01251404,
-0.09237336,
0.64915968
],
[
1.08954035,
-0.4937896,
-0.8943521
]
] |
[
[
0.0463409988924487,
-0.0033776709694452183,
0.002388272067089197
],
[
-0.0033776709694452183,
0.038702437081523544,
0.006441526175089723
],
[
0.002388272067089197,
0.006441526175089723,
0.034037667908778914
]
] | true
| null | null | null | null | null | 2.757244
| 0.984075
| null |
CO_9753983105631379129057032
|
9753983105631379129057032164651774657655715859160360232913490833955928914169172926382589856384309228575918722111299555145517967772040750535603290506147894
|
4525994052486018653528981719494178037897569564940190047026905291256395181581926966335153354757380694993646662651525736377143371638698526281446149759164459
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21466443,
1.42758644,
8.50299674
],
[
1.1180367,
10.47768427,
6.32581649
],
[
1.81355615,
5.63659843,
4.24993739
],
[
2.32453692,
7.01635581,
0.9952238
],
[
11.28604038,
5.03526245,
10.25691142
],
[
9.32591201,
8.56371555,
4.73157768
],
[
7.67216994,
0.40428586,
8.19730982
],
[
5.8776165,
2.6279823,
6.26903958
],
[
9.69654411,
2.40256683,
11.3256486
],
[
9.74381995,
0.80419941,
5.24786657
],
[
1.35869201,
9.90577034,
9.69097383
],
[
5.90411508,
6.43574475,
4.30352832
],
[
4.59346173,
10.71999731,
5.93969179
],
[
6.05241233,
2.55630272,
10.17870942
],
[
5.19005527,
6.45583997,
9.6178154
],
[
10.89136028,
5.91203534,
7.11089888
],
[
7.26304421,
4.8549966,
1.24398155
],
[
3.88023204,
0.910785,
3.05351865
],
[
8.47102713,
7.81573994,
8.38790176
],
[
10.1635174,
5.97531224,
2.07092084
],
[
2.489998,
2.15165341,
6.06749763
],
[
4.09130973,
9.68554992,
0.19085161
],
[
0.86744618,
2.67109759,
3.12546629
],
[
9.27358546,
10.40846048,
11.02977352
],
[
2.96501979,
7.61075765,
6.78403237
],
[
2.41524777,
1.3648469,
0.03956143
],
[
2.90979299,
4.07562986,
8.70137175
],
[
3.69507058,
4.20388242,
0.64680985
],
[
7.10371084,
8.2460602,
0.44969674
],
[
7.43596341,
11.18786415,
2.24608941
],
[
3.51290374,
8.40105163,
3.74230586
],
[
8.41323271,
3.98685569,
4.73917788
],
[
1.06569576,
5.24328445,
8.46676631
],
[
7.6230168,
7.57725742,
4.77756739
],
[
6.22867579,
0.48280644,
6.60527302
],
[
10.67709196,
10.21424728,
5.40112141
],
[
3.55075713,
8.51667604,
1.71030225
],
[
0.29474904,
4.80911237,
3.15129313
],
[
10.50464565,
2.16581943,
3.97596006
],
[
3.64448323,
6.22227051,
8.08477123
],
[
9.63500222,
7.70253189,
6.6707738
],
[
8.05756354,
9.81238481,
7.95398074
],
[
1.21329489,
6.60998747,
5.95046303
],
[
8.44756374,
8.68709391,
10.28511373
],
[
9.33829759,
1.09077905,
7.25355855
],
[
1.88660139,
8.86883532,
7.7925599
],
[
3.60777582,
6.06276256,
11.16772486
],
[
2.9259947,
0.15181361,
6.68720493
],
[
10.01792213,
4.41127665,
0.46565044
],
[
1.90231356,
3.69915182,
4.84452911
],
[
1.95565512,
3.88904666,
10.60402587
],
[
4.00330303,
2.19752348,
10.65405864
],
[
8.77846628,
0.82818917,
1.01727462
],
[
5.58015427,
3.71633513,
0.68466438
],
[
8.46961637,
9.52494866,
1.38933958
],
[
11.1018877,
9.8084973,
10.97657743
],
[
3.04060806,
5.25978798,
2.2189974
],
[
2.2583609,
8.49271234,
10.90704854
],
[
6.58381881,
4.44520401,
5.59091122
],
[
10.2882757,
7.49854649,
3.56869374
],
[
8.57233779,
10.82548143,
3.98922765
],
[
0.86834665,
0.87223303,
10.15277993
],
[
3.04384095,
10.91462132,
10.22600474
],
[
10.09125004,
6.34976988,
8.95343965
],
[
9.67832778,
4.79396091,
6.01723543
],
[
8.43500969,
6.76406075,
1.35423779
],
[
6.02717814,
9.99487136,
1.06032023
],
[
6.31103517,
5.17906719,
2.97079843
],
[
5.41519657,
8.01703853,
3.3498016
],
[
2.25176359,
9.06793122,
5.18598842
],
[
9.48816251,
0.82486248,
9.87748804
],
[
6.37202883,
6.25268005,
11.3281436
],
[
4.63008439,
8.78368105,
6.38084446
],
[
0.08865986,
10.59002141,
8.17434165
],
[
4.89316688,
4.35083894,
9.52725037
],
[
1.98173326,
1.08652163,
4.05332605
],
[
1.5954112,
2.63679057,
7.99365151
],
[
0.4919367,
6.28005666,
0.55621876
],
[
3.39314529,
11.3103911,
1.31040761
],
[
5.90058048,
0.960213,
2.81755923
],
[
4.43427292,
1.63636288,
5.17406531
],
[
6.78582743,
6.84388186,
8.46712387
],
[
6.74938559,
0.68986985,
9.97877751
],
[
3.69616773,
6.60321863,
4.82629805
],
[
0.42493725,
1.13421134,
6.36730996
],
[
1.79758126,
7.25316756,
3.12403491
],
[
8.75058584,
4.57204729,
2.79376581
],
[
10.67440912,
3.26456757,
9.43910703
],
[
2.85039906,
2.49284069,
1.8330099
],
[
7.80881668,
3.18450764,
11.22516874
],
[
0.23778711,
2.10127294,
1.12023532
],
[
4.08959399,
10.45489012,
4.00519348
],
[
7.96884205,
2.09152442,
5.16400784
],
[
5.3494854,
8.38086441,
10.43422524
],
[
6.61006576,
2.55935445,
8.11958275
],
[
3.89586852,
3.28855541,
7.10656124
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2778"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3817046990902883280564943
|
3817046990902883280564943387362402930675789702897538823714558042852728957688641233968183256967525840275549802739976755539395730539491071932869800943121527
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.961885
|
[
[
0.07325678,
-1.11315968,
0.72040533
],
[
0.06824411,
1.0676939,
1.32793088
],
[
-0.9057943,
0.61968689,
-0.59609176
],
[
1.48269341,
0.57408972,
0.21709941
],
[
-0.96253319,
0.53444607,
-0.69757497
],
[
-0.90083573,
0.8086203,
-0.82369283
],
[
1.82585727,
-1.18127268,
0.18598227
],
[
-0.45694323,
0.0751338,
-0.49247225
],
[
0.04420809,
-0.92348289,
-0.65461506
],
[
0.69099332,
-0.7193428,
0.39109896
],
[
0.40353181,
0.94231495,
-0.38259901
],
[
0.30572231,
0.38757827,
-0.47673485
],
[
-0.1646279,
-1.36526893,
0.36318007
],
[
-2.10641762,
-0.14523512,
0.31941284
],
[
0.15505625,
0.14885918,
0.82118217
],
[
0.84079282,
-0.71772025,
0.47327065
],
[
0.75617652,
-0.59744971,
-0.65316921
],
[
-0.38082873,
0.02233562,
0.08771351
],
[
-1.48341205,
0.41557573,
0.42381139
],
[
0.44912745,
1.27561411,
0.73970323
],
[
-0.06910151,
0.53026372,
-0.64990079
],
[
0.39850116,
1.167002,
-0.20330634
],
[
-0.28204298,
0.36913899,
-0.3428807
],
[
0.06342546,
-0.34533266,
-0.33609331
],
[
-0.22638695,
0.21757706,
0.45730378
],
[
0.01174037,
-0.76476697,
-1.3281547
],
[
0.25564619,
0.19997873,
0.8305969
],
[
-1.10921168,
-0.27631715,
-0.16888828
],
[
-0.20945554,
1.05870069,
-0.81914007
],
[
0.59056273,
-0.7750456,
-0.02158021
],
[
0.6179589,
-0.08556098,
0.2179536
],
[
0.1316082,
-0.19407501,
0.92286286
],
[
0.210113,
0.21542996,
-0.73662013
],
[
-0.034961,
-0.35401691,
0.21323014
],
[
-0.3303763,
0.20620634,
-0.02293922
],
[
0.23197543,
-0.21131953,
0.04531095
],
[
0.55035028,
0.19599892,
-0.0577034
],
[
-0.02591276,
-0.32633145,
0.16879961
],
[
-0.71645299,
-0.24142265,
-0.27249302
],
[
0.37828871,
-0.21876183,
0.30249118
],
[
0.25088693,
-0.03495052,
0.83070676
],
[
-0.02935846,
0.72343742,
-0.41913259
],
[
-0.27998675,
-0.34172514,
0.68690714
],
[
0.30706323,
-0.32502265,
0.08697566
],
[
-0.62755509,
-0.0371007,
-0.40289735
],
[
-0.30195326,
0.18577062,
-0.26843737
],
[
-0.02695595,
-0.56722543,
-0.08726668
],
[
-0.33078839,
-0.80879618,
-0.16970611
],
[
0.09991508,
-0.60073334,
-0.93738703
],
[
0.20532062,
-0.92467728,
0.57986858
],
[
0.39694811,
1.02399749,
-0.34293179
],
[
-0.2475549,
0.56419407,
0.19963456
],
[
0.32592757,
-0.35471964,
-0.37896664
],
[
-0.04902848,
0.06263682,
0.19538457
],
[
0.81811459,
0.93237297,
0.70181803
],
[
-0.94270165,
-0.557191,
0.22490573
],
[
0.15440081,
-0.3634467,
-0.29970679
],
[
-0.5936214,
0.05786396,
-0.35782239
],
[
0.0472859,
-0.57557756,
-0.34593275
],
[
0.2295786,
-0.60329947,
-0.4899989
],
[
-0.04439869,
0.45991026,
0.1847938
],
[
-0.22311046,
0.82281489,
0.13330126
],
[
0.55501353,
-1.61134718,
-0.17311856
],
[
0.3573237,
-0.29056314,
-0.12046076
],
[
0.06437366,
0.970859,
0.21937987
],
[
0.2515404,
0.61866559,
0.43643431
],
[
-0.46803573,
-0.26835557,
-0.25018042
],
[
-0.65507557,
0.22155754,
0.5315638
],
[
-1.28664512,
0.28207519,
-0.34283112
],
[
-0.3526662,
-0.29473762,
-0.03644364
],
[
-0.08108745,
1.42307742,
0.15550179
],
[
-0.76174561,
-0.49195874,
-0.55262587
],
[
0.29587586,
1.20408734,
-0.28202363
],
[
0.00610966,
-0.56030392,
-0.87116126
],
[
-0.07480801,
-0.15882627,
0.1621586
],
[
-0.47080431,
-0.2327681,
0.03607736
],
[
-0.79669861,
-0.13997925,
0.31174137
],
[
0.28475851,
0.16351687,
-0.70154698
],
[
0.02729074,
0.48761536,
1.33705955
],
[
-0.02036288,
0.12431867,
-0.04610153
],
[
0.51649821,
-0.10656561,
-0.03324004
],
[
0.68158458,
0.06015402,
-0.17906961
],
[
-0.00782814,
0.40883286,
0.35948233
],
[
0.44678582,
0.45017956,
-0.43948404
],
[
0.50929896,
-0.00348929,
-0.06687842
],
[
-0.14641888,
-0.37128957,
0.4939508
],
[
-0.04954651,
-0.91582164,
0.4774665
],
[
-0.38953295,
-0.41849951,
0.03504711
],
[
0.44173249,
0.55230991,
1.04492603
],
[
1.19042552,
0.72988717,
0.60547398
],
[
0.6645731,
0.08840855,
0.3742293
],
[
-0.20698362,
-0.17276507,
-0.4732326
],
[
0.31994315,
0.21994301,
0.24949121
],
[
-0.35791696,
-0.43677795,
-0.2018002
],
[
0.1254578,
-0.56709044,
-0.64105119
],
[
-0.00249737,
-0.12724846,
-0.31253777
]
] |
[
[
0.0215577909711064,
-0.0053687803443948495,
0.0001885583000513098
],
[
-0.0053687803443948495,
0.029070969246039323,
0.004398004145436598
],
[
0.0001885583000513098,
0.004398004145436598,
0.023184994892418296
]
] | true
| null | null | null | null | null | 2.182602
| 0.895962
| null |
CO_2029032263858415659392604
|
202903226385841565939260420180870337531192906056493117527426886082900649872521633108550637558129286932578739412166658887662630941026215865726739608666544
|
12790529759966566558680645252656937393014903668243406590467036511893487563630563131788699238570474721799481732015625167964442838387552863597786674221728675
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00468239,
1.56078469,
8.56957519
],
[
0.94410056,
10.31510804,
6.40110873
],
[
2.03073492,
5.66765953,
4.12953168
],
[
2.12275139,
6.96759818,
1.06955234
],
[
10.96297018,
5.22554928,
10.28099555
],
[
9.19745348,
8.55965912,
4.83618954
],
[
7.48920131,
0.36960576,
7.87584275
],
[
5.85457684,
2.65490834,
6.20747673
],
[
9.67647461,
2.456879,
0.20448956
],
[
9.69293599,
0.85669874,
5.42756753
],
[
1.35637013,
9.93956525,
9.76696351
],
[
5.97950576,
6.44027374,
4.6933111
],
[
4.3825099,
10.61738896,
6.02485569
],
[
6.37561486,
2.59544201,
9.94951838
],
[
5.22036137,
6.40143479,
9.51425911
],
[
10.86867659,
6.00933602,
7.05599077
],
[
7.16880523,
4.98040861,
1.35581249
],
[
3.98974745,
1.00721545,
2.88738008
],
[
8.42018724,
7.88504326,
8.24029074
],
[
10.0923472,
5.92484294,
2.1336537
],
[
2.4978479,
2.1488029,
5.93368487
],
[
4.11425978,
9.4135871,
0.18886181
],
[
0.63408088,
2.81218698,
3.29196447
],
[
9.26032864,
10.55011035,
11.00354516
],
[
2.86117256,
7.57298131,
6.82414522
],
[
3.01459689,
1.24065508,
11.06399885
],
[
2.89384529,
4.16186984,
8.58304184
],
[
3.78705532,
4.22718096,
0.6560874
],
[
7.20128184,
8.10092321,
0.38413115
],
[
7.35513545,
10.9324691,
2.27609992
],
[
3.54003201,
8.56471799,
3.70063803
],
[
8.59816803,
3.87881913,
4.78874195
],
[
0.9530048,
5.28681123,
8.74388985
],
[
7.65685692,
7.33984894,
5.15107946
],
[
5.89661446,
0.43076891,
6.6293712
],
[
10.49862388,
10.22151847,
5.43572957
],
[
3.68925976,
8.21831662,
1.75855379
],
[
0.27148006,
4.88249059,
3.11990971
],
[
10.33042899,
2.50538624,
4.41424092
],
[
3.55052171,
6.17384178,
8.13558438
],
[
9.83599208,
7.64900837,
6.61595588
],
[
8.00919916,
9.70770825,
7.56738145
],
[
1.15533211,
6.50920035,
5.8913895
],
[
8.32257693,
8.78695518,
10.07545484
],
[
9.40178794,
1.12009325,
7.39304809
],
[
1.63405063,
8.76498956,
7.94065017
],
[
3.48395538,
6.06316702,
11.09891381
],
[
2.80997228,
0.25430707,
6.70597109
],
[
9.71190971,
4.58626406,
0.57202859
],
[
1.86004504,
3.83442825,
4.8438439
],
[
2.66102573,
3.26808608,
10.41708408
],
[
4.8432431,
1.49780462,
10.3773697
],
[
8.64935087,
0.71737381,
1.14290473
],
[
5.60122032,
3.7761777,
0.99738027
],
[
8.48162921,
9.42586414,
1.17822631
],
[
11.15078582,
9.97509858,
10.97655851
],
[
2.86860928,
5.23744781,
2.21418948
],
[
2.28599798,
8.49071075,
11.0389943
],
[
6.67743852,
4.4523669,
5.51867423
],
[
10.04775046,
7.49835786,
3.5106929
],
[
8.31230952,
10.31813144,
3.97790614
],
[
1.31945834,
0.82237847,
9.94633364
],
[
3.22004595,
10.71532942,
10.12463744
],
[
9.83375914,
6.33953715,
8.9492578
],
[
9.84744014,
4.57084217,
6.16589331
],
[
8.39004984,
6.70245711,
1.28853263
],
[
6.04544738,
9.65399259,
1.28880941
],
[
6.22506416,
5.74951463,
2.88922147
],
[
5.44449943,
8.2305011,
4.1135629
],
[
2.33900725,
9.18550228,
5.35929962
],
[
9.97134986,
0.8979553,
10.11085368
],
[
6.56654974,
6.15809914,
11.14969433
],
[
4.42678454,
8.76748693,
6.88454997
],
[
0.20857738,
10.835325,
8.24458464
],
[
5.06539294,
4.32539118,
9.54245961
],
[
2.06193787,
1.47445691,
3.87464385
],
[
1.65094016,
2.78682272,
7.73396312
],
[
0.24357289,
6.30979084,
0.63952756
],
[
3.54250514,
11.14779334,
1.22025622
],
[
5.93861356,
0.93092951,
2.68431996
],
[
4.3609262,
1.91380036,
4.9365245
],
[
6.70262887,
6.88786941,
8.29657685
],
[
7.30015189,
0.39694363,
9.74758204
],
[
3.69216659,
6.4921036,
5.06707775
],
[
0.35428175,
1.06253573,
6.17013249
],
[
1.78371808,
7.4624212,
3.06962327
],
[
8.65687833,
4.69188346,
2.97895163
],
[
10.82595784,
3.28313093,
9.87024766
],
[
3.10838767,
2.35838781,
1.46037824
],
[
7.73719386,
3.04209495,
11.23140282
],
[
11.03709547,
2.30290723,
1.62681796
],
[
4.06761726,
10.58025239,
4.04950188
],
[
7.83758252,
2.02308465,
5.22237973
],
[
5.41544061,
8.30562486,
10.44511679
],
[
6.81396561,
2.5161824,
8.00258372
],
[
4.0575189,
3.28299418,
7.0873785
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3968"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3810827976067363446792655
|
3810827976067363446792655248829728484788594792495598800989462098495637069614472375370137082700833518539954054431561431340913004677433029269147213058413084
| 2025-04-17T17:35:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.62541
|
[
[
-0.3827769,
-0.79789971,
1.50445322
],
[
0.66578269,
0.63252162,
1.1382385
],
[
0.10752603,
-2.11512671,
1.05557969
],
[
0.67820721,
0.63959024,
-3.06370357
],
[
0.76792114,
-0.30965302,
-1.3454079
],
[
0.04867227,
0.03539167,
0.18604674
],
[
-0.31362793,
-0.01077416,
1.07599861
],
[
0.09151884,
0.70340235,
0.74071293
],
[
0.40229327,
-0.97476078,
1.32637276
],
[
-0.17335097,
-1.63931773,
0.33518939
],
[
-0.1562759,
0.84208318,
0.71230279
],
[
-1.60301374,
-0.3139303,
-0.5934414
],
[
0.56186985,
0.78672534,
-0.73941513
],
[
-1.07170909,
-0.78635685,
-1.31748167
],
[
0.18433318,
0.04576197,
-0.05378625
],
[
0.27750349,
-0.15345191,
0.57715854
],
[
-0.15456302,
-0.18054919,
-0.90720187
],
[
0.45641434,
0.31036584,
0.35060374
],
[
-0.22678772,
-1.04514047,
0.6437106
],
[
-1.08704851,
-0.370656,
0.42893055
],
[
0.44094322,
0.40306824,
-0.14163392
],
[
0.13875507,
-0.46035553,
1.00608186
],
[
0.44636931,
0.18733722,
-0.42724717
],
[
-0.24468209,
-0.12011026,
-0.91536355
],
[
0.50760695,
-0.62215858,
0.00474927
],
[
0.10901234,
-0.11059117,
0.05551432
],
[
1.11593524,
-0.54584603,
1.09893938
],
[
0.34931189,
-0.40814529,
0.29710726
],
[
-1.23063825,
1.26218125,
-0.27644442
],
[
-0.20572565,
0.70499495,
-1.38978992
],
[
1.21438599,
0.27041937,
-1.18771267
],
[
-1.39457454,
0.25077433,
0.12629446
],
[
-0.44906008,
0.6143119,
-1.11269059
],
[
0.99299433,
0.87484852,
0.24284727
],
[
-0.89125188,
-0.92686216,
-0.58630365
],
[
-0.47497216,
0.17486945,
-0.35411141
],
[
-1.2721948,
-0.58963014,
1.06078889
],
[
-0.53755214,
0.12932097,
-0.34202428
],
[
0.06238779,
1.05284009,
-0.71205971
],
[
-0.74795787,
-0.19397863,
-0.38506959
],
[
-0.47942426,
-0.1904609,
0.48593176
],
[
-0.15609403,
0.39413987,
-0.69500985
],
[
-0.22302009,
-0.30597125,
0.97171233
],
[
0.08470486,
0.22454227,
-0.02725168
],
[
0.35906639,
0.05840909,
-1.25106908
],
[
-0.18975219,
-0.45203197,
0.49796202
],
[
-0.48996636,
-0.68117754,
0.41775915
],
[
0.43371977,
-0.4896543,
-0.32904627
],
[
-0.43613577,
0.27342569,
0.53731568
],
[
-0.1756841,
0.19109588,
0.35335585
],
[
-0.69794239,
0.37088722,
-0.50451518
],
[
0.290205,
0.45889049,
0.39399816
],
[
-0.55353662,
0.07940329,
0.09549556
],
[
-0.32296338,
-0.33642661,
0.6584625
],
[
-0.79634023,
-1.02897473,
0.3590613
],
[
-0.16410442,
1.01772823,
-0.78783051
],
[
0.26015449,
0.24025949,
-0.02852519
],
[
0.64186924,
-0.4798145,
0.69824104
],
[
0.4061548,
-0.05151425,
-0.88567259
],
[
0.87952829,
-0.06349906,
-0.20361975
],
[
0.47017469,
-0.50225757,
-0.19069349
],
[
-0.30283463,
-0.05692629,
-0.63680101
],
[
-0.50117739,
-0.79329517,
-1.20915689
],
[
0.24273006,
0.09111717,
-0.23548361
],
[
0.62372008,
0.17637776,
0.22665642
],
[
0.17691685,
-0.44846914,
0.63110877
],
[
1.00768656,
-0.15742811,
0.28686591
],
[
0.1418485,
0.46645031,
-0.0799488
],
[
0.27157458,
-1.16302222,
1.31432279
],
[
0.10724161,
-0.4715434,
-0.37859739
],
[
0.40617499,
-0.29117327,
0.30137415
],
[
0.49832857,
0.4973688,
0.08639733
],
[
0.10814441,
-0.11280832,
-0.11712466
],
[
-0.86465702,
0.19140495,
-0.81571028
],
[
-0.03084976,
-0.08727996,
0.06565193
],
[
0.30207797,
-0.15687162,
-0.07182338
],
[
0.28000332,
0.68646047,
-0.35775695
],
[
-0.08223988,
0.26970243,
-0.41417216
],
[
-0.83786101,
-0.48514764,
-0.75902227
],
[
0.44255201,
0.29708783,
0.39482119
],
[
-0.35694599,
-0.32406891,
-0.00565888
],
[
0.85775596,
0.90255947,
0.23766415
],
[
0.08938418,
0.01986646,
0.19835644
],
[
-0.34403352,
0.78579124,
-0.01669159
],
[
-0.6437342,
-0.07143237,
0.59603176
],
[
-0.46219874,
0.73087721,
0.87453477
],
[
0.12992076,
0.24870396,
0.23001076
],
[
0.76167764,
0.69333715,
-0.58296035
],
[
-0.06044203,
0.33616446,
0.72317178
],
[
0.06564457,
0.37195592,
0.47424253
],
[
0.29451175,
0.79243368,
1.12379856
],
[
-0.25674649,
-0.34879725,
0.17768567
],
[
1.46925182,
0.21731095,
-0.22618018
],
[
0.70507232,
0.35385058,
-0.62495077
],
[
0.15230652,
-0.0606633,
-0.44172207
],
[
-0.4971198,
0.81998949,
0.27433463
]
] |
[
[
0.048668895855604785,
-0.0004974478092197112,
0.0007532176629798942
],
[
-0.0004974478092197112,
0.03542884317688828,
0.006901416102601015
],
[
0.0007532176629798942,
0.006901416102601015,
0.038030285168919625
]
] | true
| null | null | null | null | null | 3.202393
| 0.986494
| null |
CO_5666146432721238174598172
|
5666146432721238174598172734609739452217977691888694597974639608577933514696807140692490581082162965085303087931555856012676898146969055056332689350025061
|
9968425154999980451232148056081532097916446169017365007079962833722517703788724575302536307309947232542811767010266028816938058869648933796308160308448962
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32697031,
1.5109239,
8.28694436
],
[
0.91606038,
10.32838197,
6.32443667
],
[
2.06282282,
5.67191423,
3.93289179
],
[
2.32877905,
7.14738887,
1.09617328
],
[
11.12036235,
5.09405704,
10.23438363
],
[
9.1058357,
8.54971098,
4.79713058
],
[
7.61107681,
0.50960435,
8.42121721
],
[
5.90934616,
2.61116936,
6.36679208
],
[
9.68365856,
2.29191835,
11.24068966
],
[
9.51503813,
0.7725783,
5.42698157
],
[
1.44482469,
9.95231485,
9.75614696
],
[
6.00186769,
6.54958997,
4.51168491
],
[
4.49163025,
10.82602253,
6.14911968
],
[
6.08172823,
2.70659987,
10.29205093
],
[
5.16333589,
6.44728945,
9.61965985
],
[
10.86317224,
6.01617544,
6.980924
],
[
7.25590988,
4.79810073,
1.35529665
],
[
3.96420701,
1.05010721,
3.00589863
],
[
8.34219994,
7.96082549,
8.28090276
],
[
10.32664401,
5.86862265,
2.03638916
],
[
2.42289431,
2.11648501,
5.87932965
],
[
4.30834677,
9.71869237,
0.10800812
],
[
0.66513518,
2.56668172,
2.99569648
],
[
9.55478503,
10.31264658,
0.05186657
],
[
2.80152723,
7.66881413,
6.74188565
],
[
2.52041048,
1.31735421,
0.00245251
],
[
2.78253868,
4.28947457,
8.44652278
],
[
3.60667379,
4.26317506,
0.37144511
],
[
7.33061943,
7.94756629,
0.40571723
],
[
7.41111,
10.86012414,
2.41137329
],
[
3.55027789,
8.62692119,
3.75794426
],
[
8.6451348,
3.73220703,
4.73039284
],
[
0.95244364,
5.24865579,
8.46017319
],
[
7.49547097,
7.47901469,
5.29640362
],
[
6.09143504,
0.53853367,
6.99334413
],
[
10.44930102,
10.12077281,
5.46943045
],
[
3.69385696,
8.65524371,
1.67268678
],
[
0.34254683,
4.69674554,
3.10182616
],
[
10.22580195,
2.16799788,
4.24024224
],
[
3.63385633,
6.32577956,
8.08726011
],
[
9.83401836,
7.74452329,
6.63384988
],
[
7.91959318,
9.84375362,
8.10088831
],
[
1.21484772,
6.47392318,
5.76272783
],
[
8.53467757,
8.56595914,
10.29501225
],
[
9.35439631,
1.18096738,
7.45085645
],
[
1.74034391,
8.90884155,
7.83306248
],
[
3.69388539,
6.25960671,
11.17210101
],
[
2.74587138,
0.18921903,
6.73451521
],
[
10.2073188,
4.3018461,
0.46725278
],
[
2.13246444,
3.70222043,
4.618671
],
[
2.04274719,
3.92589194,
10.42734061
],
[
4.06023969,
2.18835153,
10.56469148
],
[
8.89602137,
0.50102595,
1.32637254
],
[
5.55833604,
3.82213467,
0.71807613
],
[
8.65124483,
9.31622751,
1.5100803
],
[
0.02598478,
9.58672802,
11.21293248
],
[
2.82402965,
5.30471124,
2.03760313
],
[
2.42525754,
8.53641631,
10.7361801
],
[
6.73621759,
4.34547473,
5.57645879
],
[
9.77889726,
7.27344111,
3.50408731
],
[
8.20641776,
10.55792932,
4.29642525
],
[
0.96976086,
0.8992548,
10.11374351
],
[
3.18956255,
10.9739876,
10.30685457
],
[
9.93667395,
6.22858255,
8.93078224
],
[
9.77840941,
4.70600088,
6.00141632
],
[
8.56223931,
6.48782398,
1.12357652
],
[
6.16550958,
9.78435414,
1.07025002
],
[
6.27173488,
5.43648899,
2.94277705
],
[
5.48134041,
8.21857686,
3.48974274
],
[
2.10793709,
9.10467125,
5.24787099
],
[
9.24833178,
0.58653166,
10.01549126
],
[
6.53174559,
6.03160357,
11.15926633
],
[
4.40860888,
8.90367561,
6.54033554
],
[
0.30323566,
10.79267638,
8.23081141
],
[
4.63211974,
4.42142181,
9.59239053
],
[
1.89345861,
1.25084929,
3.89680649
],
[
1.54731193,
2.67333121,
7.74252577
],
[
0.41044335,
6.35277663,
0.5865678
],
[
3.56756668,
0.04135819,
1.39405675
],
[
5.90371707,
0.82710765,
2.57211288
],
[
4.46444023,
1.68326178,
5.07336146
],
[
6.70270965,
6.86021024,
8.3311773
],
[
6.48595505,
0.75766974,
10.03127072
],
[
3.83316002,
6.55661497,
4.84287364
],
[
0.38954815,
1.04770025,
6.10892855
],
[
1.87301862,
7.46269923,
3.01309561
],
[
8.79068033,
4.34644534,
2.81452143
],
[
10.48228067,
3.03926699,
9.56588867
],
[
2.78724418,
2.55411204,
1.66432636
],
[
7.84845991,
3.10257414,
11.2783143
],
[
11.31372346,
1.84627272,
1.22946692
],
[
4.12355556,
10.59237388,
4.1398853
],
[
7.72184878,
1.95721928,
5.32592106
],
[
5.37163829,
8.23623272,
10.57859986
],
[
6.68860175,
2.70066262,
8.30610251
],
[
3.95592081,
3.15511131,
7.03500369
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2513"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3837405222060526865813084
|
3837405222060526865813084510921383844252470028039654543189263926095302927348972414288530856475124027248111706623201560538061820182684466503757555579175552
| 2025-04-16T16:26:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.242592
|
[
[
0.34827567,
0.32366448,
0.12188413
],
[
-0.40982736,
-0.19434305,
1.06791635
],
[
-0.18419417,
0.20969797,
0.67154727
],
[
1.03673372,
0.25775866,
-0.46528222
],
[
-0.27706858,
0.02830607,
0.61365818
],
[
-1.36322338,
-0.09028479,
1.48181213
],
[
0.62344676,
0.22851519,
-0.55456167
],
[
-0.20910967,
0.56727133,
1.0250708
],
[
0.34325429,
-0.73410238,
0.65527353
],
[
-0.26501464,
0.28462744,
-0.86275303
],
[
-0.52151406,
0.34162108,
0.69781803
],
[
-0.41652948,
-0.58399342,
1.45296467
],
[
0.44060866,
-0.77299018,
0.48670576
],
[
-0.91091114,
-1.24904908,
-0.2040611
],
[
0.69959853,
-0.28713128,
0.26407818
],
[
-0.3291559,
1.36910068,
-0.55073539
],
[
-0.28195345,
-0.92488082,
-0.48449783
],
[
-0.10115382,
1.11886036,
-0.1131335
],
[
-0.08341755,
-1.78208275,
-0.27459934
],
[
-1.56236317,
1.00827826,
-0.17846344
],
[
0.93057206,
0.00470683,
0.44500635
],
[
-0.53210912,
-0.30086643,
-0.45144564
],
[
0.22483469,
-0.57462419,
0.42118773
],
[
-0.08134315,
-0.04173605,
0.21058088
],
[
0.36403845,
-0.68563907,
0.5539335
],
[
0.02117003,
0.08162128,
-0.04155438
],
[
1.28491594,
-0.5958803,
0.0638148
],
[
0.02115578,
-0.1871967,
0.40786614
],
[
-0.15703724,
-0.28217744,
0.76418787
],
[
0.42292467,
-0.8128336,
-1.65662727
],
[
0.77175066,
-0.62610238,
-1.35008642
],
[
-0.92768682,
-0.65971673,
0.20725295
],
[
-0.8729984,
-0.1591805,
0.19356662
],
[
0.78532852,
0.27502689,
-0.22699623
],
[
0.6211584,
-0.05476052,
0.58202095
],
[
-0.19122655,
-0.19381297,
-0.3546234
],
[
0.00190612,
-0.08133778,
0.57062775
],
[
0.37362215,
0.57665824,
0.48452912
],
[
-0.10189694,
0.37308021,
0.13369069
],
[
-0.61930333,
0.63568362,
-0.24535671
],
[
0.77766477,
-0.5422047,
-0.92354261
],
[
-0.90379099,
1.21812956,
0.27832135
],
[
0.01120979,
-0.17185159,
0.16256427
],
[
-0.2663098,
0.2638598,
-0.08839639
],
[
0.26890119,
0.59494718,
0.28644756
],
[
0.43761861,
-0.18752663,
-0.45155615
],
[
-0.43173822,
0.67977388,
0.61379295
],
[
-0.94369713,
-0.06461436,
0.06545322
],
[
0.69361234,
0.14373608,
0.08603059
],
[
-0.53638921,
0.98345948,
-0.92244583
],
[
-0.58498729,
0.38419324,
-0.83843804
],
[
-0.14154257,
0.64864676,
0.44608096
],
[
0.03430684,
-0.22182571,
0.22693457
],
[
0.5328392,
0.63251749,
-0.10086562
],
[
-0.76611233,
-0.77278528,
-0.1371534
],
[
0.85496345,
0.38986767,
-0.45922736
],
[
0.27680078,
0.15110481,
-0.55052828
],
[
-0.0258961,
-0.63873945,
0.26148668
],
[
0.6648314,
-0.72506379,
0.10072236
],
[
0.20075387,
-0.5421542,
-0.56459668
],
[
1.00109556,
-0.10943419,
0.99084215
],
[
-1.19957684,
-0.16834706,
-0.74785093
],
[
0.17169747,
-0.47342209,
0.13167221
],
[
0.78785194,
-1.52273691,
0.26148044
],
[
-0.27281703,
0.20421767,
0.04359856
],
[
0.26635166,
1.54762351,
-0.02710652
],
[
0.81347206,
-0.43329214,
-0.52998333
],
[
0.22208232,
-0.11021047,
-1.06930788
],
[
-1.2436133,
0.49735122,
0.30015169
],
[
-0.01336245,
-0.19497821,
-0.36787994
],
[
0.22282107,
0.09806084,
-0.58115324
],
[
-0.74742691,
0.19441856,
0.13076104
],
[
-0.24321075,
0.24658825,
-0.1118538
],
[
-0.41401548,
0.02363469,
0.41719182
],
[
1.02609919,
-0.11509536,
0.54869375
],
[
0.16401466,
-0.30428002,
1.22995116
],
[
-0.81330813,
-0.15388421,
0.14308536
],
[
0.16585766,
-0.77105,
-0.65877319
],
[
-0.08844423,
0.04120175,
-0.00562429
],
[
-1.36041633,
1.11342915,
0.62132033
],
[
0.13578539,
0.72860817,
-0.00069238
],
[
0.40308612,
-0.17650148,
0.1543776
],
[
0.12417243,
0.3076318,
-0.05225763
],
[
-0.32655526,
0.1674416,
-0.45679633
],
[
0.74913991,
0.6250266,
-0.12465973
],
[
0.32563568,
0.01599989,
1.68797539
],
[
0.83707489,
-0.23121015,
0.40709228
],
[
0.84585957,
1.05090775,
-0.99371341
],
[
0.42618073,
-0.22532049,
-0.88499886
],
[
-0.47524585,
0.38322065,
-0.53787498
],
[
-0.6274971,
0.03774659,
-0.71193806
],
[
-0.16538549,
-0.30070096,
-0.67705636
],
[
0.33472913,
0.53475914,
0.04987719
],
[
-0.00012644,
0.26355016,
0.45878296
],
[
0.11993823,
-0.40200332,
-0.96171209
],
[
-0.23144254,
-0.38976139,
-1.01950609
]
] |
[
[
0.050258744026481304,
-0.0002464592323178656,
-0.0036155966606899576
],
[
-0.0002464592323178656,
0.030190848313494504,
0.006153832780980748
],
[
-0.0036155966606899576,
0.006153832780980748,
0.03238223855999984
]
] | true
| null | null | null | null | null | 2.015514
| 0.957008
| null |
CO_1181651701142744837878344
|
11816517011427448378783446963487320201163796853531394268072764596940836395355097450263685229773922429589923929240123723030174242232778691577534590413833713
|
5589582868528707025545913349492035781909557692106842867872574015844118297057529287497948482364200957058727405271433574222230541442390755503422452755339894
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12998487,
1.34052258,
8.5089647
],
[
1.02628184,
10.36540751,
6.34700944
],
[
2.00922124,
5.58061198,
3.9059508
],
[
2.1937368,
7.13023423,
0.91517225
],
[
11.15768993,
5.03323491,
10.14720466
],
[
9.33512271,
8.53913563,
4.60814811
],
[
7.41247601,
0.49627082,
8.38365318
],
[
5.91717465,
2.6826646,
6.27575449
],
[
9.62647979,
2.36011126,
0.13191903
],
[
9.59039279,
0.65832997,
5.48554753
],
[
1.5401291,
9.97197049,
9.6844156
],
[
5.99990349,
6.58405968,
4.38365407
],
[
4.51795582,
10.84667529,
5.9972705
],
[
6.08453331,
2.80004997,
10.2899979
],
[
5.15477516,
6.50749129,
9.55991596
],
[
10.86704718,
6.02282883,
7.05300385
],
[
7.17660925,
4.88195504,
1.36616577
],
[
3.96968236,
0.94011709,
3.05693791
],
[
8.39781557,
8.08774535,
8.33854786
],
[
10.32235952,
5.80069044,
2.02258864
],
[
2.36847428,
2.13650592,
6.00444516
],
[
4.31864908,
9.66409628,
0.2578897
],
[
0.75547736,
2.57616195,
3.03213401
],
[
9.53085022,
10.34016447,
11.24694278
],
[
2.81820648,
7.62773918,
6.69135653
],
[
2.64227203,
1.21485848,
0.02491323
],
[
2.75242971,
4.27944316,
8.53701621
],
[
3.56603458,
4.21819244,
0.44179381
],
[
7.29420909,
8.07130493,
0.41687276
],
[
7.48546857,
10.99568313,
2.39928534
],
[
3.48455336,
8.55514384,
3.76504687
],
[
8.72497392,
3.74350554,
4.74318186
],
[
1.00259538,
5.37769054,
8.40219229
],
[
7.66177406,
7.4886933,
4.86971595
],
[
5.98514097,
0.51382687,
6.90842382
],
[
10.56747832,
10.12114476,
5.41414666
],
[
3.48929908,
8.57645336,
1.71605143
],
[
0.26260937,
4.581593,
3.01561643
],
[
10.23093763,
2.16304879,
4.22145977
],
[
3.67327558,
6.23904516,
8.03486003
],
[
9.64435012,
7.75885789,
6.69091865
],
[
8.06048351,
9.92633846,
7.92984665
],
[
1.18368137,
6.4665967,
5.86432467
],
[
8.54170008,
8.71209109,
10.33316882
],
[
9.23720604,
1.00001654,
7.4398533
],
[
1.75659094,
8.86202138,
7.8906626
],
[
3.66302551,
6.15578973,
11.13657641
],
[
2.82279382,
0.14562937,
6.7002917
],
[
9.96437312,
4.45765485,
0.41335358
],
[
2.08596048,
3.67933814,
4.81778967
],
[
1.89970277,
3.99162283,
10.5373186
],
[
4.11560335,
2.1370392,
10.5636708
],
[
8.7974434,
0.65610371,
1.18798773
],
[
5.437135,
3.70250344,
0.81767977
],
[
8.69022166,
9.41302482,
1.50843355
],
[
11.29391442,
9.67035982,
11.01286666
],
[
2.80313727,
5.21678384,
2.10053935
],
[
2.48959795,
8.57115668,
10.77323634
],
[
6.6494398,
4.39158453,
5.40282311
],
[
10.22057755,
7.29276706,
3.47687724
],
[
8.308819,
10.52808479,
4.14510142
],
[
1.17468469,
0.82361555,
10.09371875
],
[
3.33017723,
10.88821248,
10.20941772
],
[
9.96609657,
6.46835856,
8.9383326
],
[
9.96037855,
4.60206346,
6.04940286
],
[
8.39800398,
6.50844841,
1.38220196
],
[
6.1318863,
9.76098536,
1.25552432
],
[
6.02119987,
5.45461162,
2.8652197
],
[
5.45705926,
8.16077292,
3.46535452
],
[
2.0669998,
9.0413249,
5.23760902
],
[
9.55972506,
0.69561337,
10.06626283
],
[
6.70894328,
6.05874566,
10.98913148
],
[
4.43538107,
8.86736757,
6.38034064
],
[
0.23570927,
10.70685152,
8.2006509
],
[
4.54988159,
4.41124504,
9.6136646
],
[
1.94219301,
1.18818169,
3.89892501
],
[
1.58108634,
2.67742197,
7.82203146
],
[
0.27402525,
6.46581213,
0.50421896
],
[
3.48033004,
11.257656,
1.39432537
],
[
5.95647199,
0.80300958,
2.6356592
],
[
4.42638971,
1.57666079,
5.09362924
],
[
6.64756374,
7.17993742,
8.31767033
],
[
6.56002755,
0.79437919,
10.1152577
],
[
3.70621376,
6.63822717,
4.83782066
],
[
0.22840794,
1.01153292,
6.30056678
],
[
1.66805979,
7.34255987,
2.85067437
],
[
8.61779716,
4.43575675,
2.8747917
],
[
10.50062151,
3.02806727,
9.72816387
],
[
2.73513142,
2.48974784,
1.82705101
],
[
7.76244301,
3.10979072,
0.17090231
],
[
11.29165938,
2.01175691,
1.38195214
],
[
4.07073969,
10.51422252,
4.08134392
],
[
7.80713084,
1.98417364,
5.35410423
],
[
5.46255454,
8.30308228,
10.53372091
],
[
6.67352212,
2.71759168,
8.29957715
],
[
3.98697556,
3.27693627,
7.12356622
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3079"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3823009665440891615028126
|
3823009665440891615028126805803274289814927336346660858042778779168369696092540625231681551734396480959247600773726947292522013606173553199405003608747919
| 2025-04-16T17:26:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.046084
|
[
[
0.36009624,
-0.77442306,
1.30861262
],
[
1.16291255,
-0.072399,
0.84476162
],
[
-0.7966689,
-0.49830905,
0.34236944
],
[
0.95548824,
-1.06993876,
-0.19916919
],
[
0.20513454,
-0.42123687,
-0.53820226
],
[
0.09487462,
0.17172765,
-0.11989721
],
[
0.68135223,
-0.88793762,
0.68136855
],
[
2.18169369,
0.78228985,
0.01420897
],
[
-0.3282647,
-0.84277924,
-0.32291812
],
[
-0.62905309,
-0.22605665,
-1.01960306
],
[
0.53559769,
0.80152102,
-0.71660364
],
[
0.42490863,
-0.6812505,
0.44711305
],
[
-1.44809174,
0.31404141,
-0.7132694
],
[
1.91510475,
0.78985713,
0.19892363
],
[
0.10598656,
0.26130805,
-0.09378266
],
[
-0.34017179,
0.74945053,
-0.3329584
],
[
-1.55936034,
-0.78441918,
0.2123377
],
[
0.35480777,
-0.00906019,
-0.11023173
],
[
-0.71982718,
0.49117403,
0.4074863
],
[
-0.10311104,
0.49149756,
0.95455543
],
[
-1.14612965,
-0.18139762,
1.11329945
],
[
0.39057107,
1.43156753,
-1.13964583
],
[
0.40917282,
-0.36359993,
0.77652974
],
[
-1.66145565,
1.16379104,
0.04763826
],
[
-0.52158651,
0.01957688,
0.95737741
],
[
-0.08345336,
-0.30251938,
0.80493469
],
[
0.09761447,
0.15521479,
-0.63465742
],
[
0.19647577,
-0.10637379,
-0.63004261
],
[
0.16159884,
0.99422679,
-0.18037701
],
[
1.16036287,
0.49006826,
0.11788241
],
[
0.60544451,
-0.59302726,
-0.10658669
],
[
-0.65946786,
-0.92108882,
1.37428916
],
[
0.38320596,
-0.9448955,
-0.17201873
],
[
-0.23060718,
-0.34938586,
-0.44377004
],
[
-0.68010441,
0.77577576,
0.07993691
],
[
-0.81907883,
-0.19914647,
-0.32958265
],
[
-0.4220148,
-0.3505519,
1.21410533
],
[
-0.32141201,
-0.26700093,
0.19378086
],
[
-0.01861562,
0.69990406,
-0.39143267
],
[
0.21896823,
0.64554002,
-0.54149383
],
[
0.64840564,
0.00239872,
-1.75475727
],
[
0.45533721,
0.36150816,
-0.19851015
],
[
-0.04296462,
-0.63663888,
0.51955346
],
[
0.01790385,
-0.11446475,
0.81433802
],
[
0.80190959,
0.22788908,
1.46244164
],
[
0.86510411,
-1.29062694,
-0.56082483
],
[
-1.10765528,
0.29891168,
1.07596826
],
[
0.09422362,
-0.59577975,
-0.06417072
],
[
-0.59009156,
-0.0189912,
-0.51746955
],
[
0.09648487,
1.47468554,
-0.05571206
],
[
0.24346548,
0.07706378,
1.0916975
],
[
-0.58759863,
-0.35130658,
0.13152752
],
[
-0.67096828,
-1.08468581,
-0.07007109
],
[
-0.77815918,
-0.33402354,
-0.15900625
],
[
0.75767509,
0.3448052,
-1.10635819
],
[
1.05322027,
-0.25088943,
0.02540864
],
[
-0.46004548,
0.48054786,
0.0369316
],
[
0.56134243,
0.13752853,
0.23639145
],
[
-0.47166834,
-0.69442991,
-0.07415664
],
[
-0.14200345,
-0.34961753,
-0.32794881
],
[
0.36850868,
0.04588794,
0.34270996
],
[
-0.70581844,
-0.46614657,
-0.58722497
],
[
-0.25337452,
0.13969195,
0.67180103
],
[
-0.206453,
-0.67923894,
0.92139987
],
[
0.47953759,
0.11202089,
0.21394609
],
[
1.61211485,
-0.43693147,
-0.22711871
],
[
-0.32774231,
-0.11002648,
-0.22346739
],
[
0.48936722,
-0.41547583,
0.25168206
],
[
-1.02917844,
1.80290729,
-0.58707273
],
[
-0.04762193,
-0.2634947,
-0.3264356
],
[
-0.08621062,
0.84301345,
0.37261737
],
[
-0.19778104,
0.80136608,
-1.04744179
],
[
-0.34987619,
-0.89423657,
0.28383982
],
[
0.41616926,
0.81924565,
0.65185088
],
[
0.26897977,
-0.2698857,
-0.07509837
],
[
1.09712791,
-0.5013713,
-0.35701371
],
[
-0.03592434,
0.7092851,
-0.6986873
],
[
-1.18180584,
0.30748233,
-0.50520719
],
[
0.45465482,
-0.27962203,
0.37324863
],
[
-1.46118353,
0.68687999,
-0.0112718
],
[
0.39364734,
0.01234997,
-0.68277546
],
[
0.05153821,
0.11772617,
0.66922499
],
[
-0.52180663,
-0.29522229,
0.76082769
],
[
0.20954541,
-0.05930162,
-0.32585146
],
[
-0.0166223,
0.37068762,
0.06020395
],
[
0.15255342,
-0.00407449,
-0.59319583
],
[
0.35805263,
0.46027445,
-0.47671308
],
[
-0.20194389,
-0.01916539,
0.369889
],
[
0.04349921,
-0.25583276,
-0.24548079
],
[
0.44650215,
-0.08331216,
-0.47402349
],
[
0.44888148,
0.34615803,
0.13321032
],
[
0.14608076,
-0.17813542,
-0.0430141
],
[
0.02084692,
0.80066422,
-1.13376936
],
[
-0.38063084,
-1.10884824,
-0.59649725
],
[
-1.12289588,
0.04803956,
-0.55514004
],
[
-0.18314606,
-0.19462974,
-0.09764507
]
] |
[
[
0.04062945698676869,
-0.004182326987554055,
0.001059874085013237
],
[
-0.004182326987554055,
0.03435511380294384,
0.011469425431276397
],
[
0.001059874085013237,
0.011469425431276397,
0.034853445166436924
]
] | true
| null | null | null | null | null | 2.31775
| 1.011468
| null |
CO_3034743245144625899263709
|
3034743245144625899263709981335696609205177011790842323240914335518716953293970753822342531075015917102010621015144378322025784367122323037808362425596042
|
396462444259505624434977818967377449825957182181025083304879395458581147227268688260190363566519998773574487719064597632004877258791834625113979126128910
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16437629,
1.43826432,
8.32657411
],
[
0.97299205,
10.35575688,
6.41320801
],
[
2.11694578,
5.64940694,
4.09785991
],
[
2.32658168,
7.13863441,
1.04941146
],
[
11.21971911,
5.0854783,
10.20895309
],
[
9.22936316,
8.538515,
4.81635501
],
[
7.52427171,
0.5276121,
8.14290554
],
[
5.77757034,
2.67998947,
6.30628401
],
[
9.64191914,
2.34434857,
0.01351219
],
[
9.68755525,
0.70798615,
5.33614281
],
[
1.30589936,
9.93792451,
9.74247128
],
[
6.04840439,
6.40706173,
4.52491058
],
[
4.58464881,
10.76642943,
6.02529743
],
[
6.02913747,
2.69669637,
10.13232828
],
[
5.21922807,
6.42324112,
9.61267881
],
[
10.91489289,
6.04543639,
7.07750854
],
[
7.37959504,
4.88312719,
1.28643621
],
[
3.8654702,
1.0252964,
2.97788835
],
[
8.29521855,
7.94002466,
8.30476042
],
[
10.27429707,
5.92138607,
2.04556247
],
[
2.48583337,
2.14325108,
5.90121131
],
[
4.18786651,
9.57988259,
0.20315755
],
[
0.63240694,
2.7399978,
3.0261289
],
[
9.39403943,
10.26555032,
11.18452533
],
[
2.92662338,
7.65761192,
6.78926674
],
[
2.65359751,
1.22190229,
11.10774383
],
[
2.80060716,
4.24936083,
8.63451437
],
[
3.68273508,
4.23095722,
0.66533684
],
[
7.16224973,
8.03366623,
0.49411232
],
[
7.38540246,
10.92406405,
2.31376184
],
[
3.51333891,
8.60499431,
3.78767946
],
[
8.68717956,
3.79277447,
4.74677979
],
[
0.99471828,
5.40588991,
8.43345766
],
[
7.6569445,
7.42793586,
5.18312521
],
[
6.12152327,
0.47758001,
6.70049597
],
[
10.63615523,
10.12014357,
5.36856515
],
[
3.69504667,
8.52271028,
1.74434676
],
[
0.38524224,
4.83240729,
3.02137876
],
[
10.32737998,
2.25565495,
4.21549396
],
[
3.52406483,
6.28223749,
8.26019404
],
[
9.7395239,
7.78189064,
6.89568012
],
[
7.70024525,
9.80347536,
7.94325336
],
[
1.21612966,
6.59364538,
5.8813369
],
[
8.37492602,
8.66350941,
10.2604979
],
[
9.30664962,
1.03080188,
7.23240378
],
[
1.70863692,
8.99118019,
7.95209754
],
[
3.76655574,
6.16273395,
11.19489516
],
[
2.84828044,
0.1969613,
6.64847282
],
[
9.99990724,
4.53679211,
0.48788979
],
[
1.91368015,
3.66892753,
4.74764718
],
[
1.9824477,
4.00821609,
10.43646555
],
[
4.14769872,
2.22097044,
10.44529999
],
[
8.80588266,
0.65810202,
1.15109396
],
[
5.59005176,
3.81312122,
0.83113406
],
[
8.46501658,
9.31709728,
1.51432311
],
[
11.12173526,
9.60746484,
11.01729266
],
[
3.10237712,
5.23604736,
2.29644734
],
[
2.25910095,
8.52949962,
10.93268051
],
[
6.73578979,
4.39076733,
5.39324443
],
[
10.16203221,
7.39871808,
3.55880633
],
[
8.34869052,
10.4574873,
4.10647185
],
[
1.03926426,
0.80994757,
10.07704664
],
[
3.23142864,
10.77496285,
10.06930516
],
[
10.0614301,
6.33966687,
8.95927436
],
[
9.82051977,
4.74559449,
6.044448
],
[
8.31637547,
6.70289047,
1.5213191
],
[
6.05705643,
9.77354303,
1.22394138
],
[
6.16999427,
5.66663046,
2.7491395
],
[
5.41017667,
8.06168014,
3.8659764
],
[
2.22940484,
9.09428489,
5.3690828
],
[
9.56322362,
0.58860576,
9.90631857
],
[
6.64934384,
6.06104749,
11.13441847
],
[
4.5350827,
8.95761073,
6.64499861
],
[
0.00767577,
10.67168266,
8.17392347
],
[
4.77626528,
4.41805864,
9.53778946
],
[
1.82893455,
1.33733909,
3.92713706
],
[
1.67261733,
2.541691,
7.92560305
],
[
0.56826899,
6.24274743,
0.62376521
],
[
3.34033247,
11.31877734,
1.26683212
],
[
5.91259797,
0.82148253,
2.74469786
],
[
4.35454585,
1.73130259,
5.05392856
],
[
6.66915741,
6.83991969,
8.22956369
],
[
6.67389158,
0.82494813,
9.87030657
],
[
3.73947868,
6.57125751,
5.10141989
],
[
0.35634158,
1.04334324,
6.24498898
],
[
1.87324974,
7.42741674,
3.12009291
],
[
8.78556787,
4.44596423,
2.88566943
],
[
10.61984623,
3.14256553,
9.59224755
],
[
2.82440522,
2.51889141,
1.64991529
],
[
7.76681973,
3.15539092,
11.32290266
],
[
11.11903078,
2.12751331,
1.35535217
],
[
3.99493423,
10.58909839,
4.04008668
],
[
7.95368833,
1.98713428,
5.41108723
],
[
5.45273534,
8.37962031,
10.54489672
],
[
6.80203628,
2.6584665,
8.1337439
],
[
4.00582578,
3.36257488,
7.00811164
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2079"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3820884659447770176641714
|
3820884659447770176641714571861423789973882346828711909621720630407636402434250699088047902255575177276290411921870494733478282711393469774819488137347400
| 2025-04-17T18:37:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.916746
|
[
[
-0.03997606,
-0.57335474,
1.18088739
],
[
-0.70243559,
0.77106023,
0.39144031
],
[
-1.22624068,
-1.94678778,
-1.23239038
],
[
1.11222378,
-0.51775414,
-1.055272
],
[
1.04723828,
0.6428693,
-0.05262512
],
[
0.64484041,
1.03630051,
-1.26845667
],
[
1.12176149,
-0.20354487,
0.75821625
],
[
-0.67080653,
0.95583136,
-0.90941913
],
[
-0.41282583,
-0.52896206,
-0.67839169
],
[
-0.31366884,
-0.2233233,
-0.74833387
],
[
0.78558775,
0.28629049,
0.31661129
],
[
-0.77359496,
-1.39536957,
-0.57836463
],
[
-0.70831203,
0.42889737,
-1.01532531
],
[
-0.47233186,
0.17730127,
-0.14072435
],
[
-0.67364436,
0.83496618,
-0.07136428
],
[
0.9390929,
-0.24836251,
1.2939354
],
[
0.45565813,
0.69036016,
0.53891833
],
[
-0.09639675,
-0.28211642,
-1.91189851
],
[
0.92755107,
0.93272636,
0.73231697
],
[
-0.71976352,
-0.3390269,
1.23789069
],
[
0.06791849,
-0.13640977,
0.73284794
],
[
0.26456291,
-0.67307815,
-0.03833758
],
[
0.09313003,
0.18859794,
-0.28675837
],
[
0.83331504,
-0.53899347,
-1.03010963
],
[
1.4030836,
0.30523984,
-0.15854325
],
[
1.03440378,
1.01082731,
-0.2832882
],
[
-0.29221094,
-0.13536152,
-0.08627052
],
[
-1.61022093,
0.15064006,
-0.40397244
],
[
-1.25998362,
-1.50243721,
1.13092311
],
[
0.28700673,
-0.9473901,
0.45868065
],
[
2.18742378,
0.70203095,
0.10526036
],
[
-0.71482307,
0.55386752,
-1.4573002
],
[
0.38777746,
-0.15043536,
-1.00972564
],
[
-0.61039764,
-0.2113202,
0.35603145
],
[
-0.03346385,
-0.40802691,
0.66166545
],
[
0.65132364,
-0.16465516,
1.02196284
],
[
-0.15041301,
-0.25603615,
1.82925834
],
[
0.1124536,
0.15925577,
-0.48226408
],
[
-0.12175491,
-0.59131709,
0.35900167
],
[
0.03574675,
0.45611234,
-0.1654393
],
[
0.17524086,
-0.06555695,
-0.02694409
],
[
0.10674315,
0.12227019,
0.13977007
],
[
-0.2288132,
0.11007681,
-0.5098482
],
[
0.24100674,
0.1117864,
-2.28316723
],
[
-0.06371229,
0.13857257,
0.34934578
],
[
-0.67786445,
-0.43011377,
-0.73987161
],
[
0.16828336,
-0.17768987,
-0.31869379
],
[
1.02840416,
0.38056028,
-0.42150553
],
[
-0.168766,
-0.46123956,
-0.78768027
],
[
0.21404786,
-0.18582794,
0.05454728
],
[
-0.08896491,
0.20042737,
0.43844174
],
[
0.2030769,
-0.50513144,
0.78284319
],
[
0.85081539,
1.6533493,
-0.21862081
],
[
0.12108987,
0.10510758,
-0.26140293
],
[
0.00614101,
0.11471845,
1.79725245
],
[
-0.32811875,
-0.07067524,
0.27361956
],
[
-0.85344364,
0.34529734,
0.82659231
],
[
-0.07510916,
0.13390873,
-0.04578429
],
[
0.05774106,
0.12895133,
0.77190488
],
[
0.5512311,
0.19295831,
0.36669756
],
[
0.15714885,
-0.26088046,
0.22170069
],
[
-0.92542592,
0.2479584,
-0.8541719
],
[
0.609072,
0.0329811,
-0.78537848
],
[
-1.04565186,
-0.23813639,
-0.24132878
],
[
0.44114617,
0.31658775,
0.9078283
],
[
-0.61602601,
0.15155578,
-0.77901917
],
[
-0.43548904,
0.13109159,
0.05531185
],
[
0.08707126,
-0.01723687,
0.25016238
],
[
-1.47243531,
0.33531159,
-0.26172854
],
[
0.39619765,
-0.34677256,
0.32111502
],
[
-0.40732071,
-0.16292461,
-0.04298269
],
[
0.47702752,
-0.54160673,
-0.11035774
],
[
-0.50357731,
-0.03559437,
-0.20503707
],
[
-0.29573563,
-0.43919036,
0.44346712
],
[
0.43700458,
-0.6893679,
0.62313354
],
[
0.28792179,
-0.22189724,
0.43499839
],
[
-0.38838881,
0.07882149,
-0.13298076
],
[
-0.15840655,
0.49545309,
-0.27553997
],
[
-0.2727128,
0.62055747,
0.68578275
],
[
-0.71922521,
0.70136331,
0.19799721
],
[
-0.09537663,
0.85790915,
0.96908525
],
[
-0.2594249,
-0.36042707,
-0.0510753
],
[
0.37455879,
0.23738635,
-0.58057084
],
[
0.82525807,
1.2438702,
0.14288778
],
[
-0.56755171,
0.72795799,
-0.44478595
],
[
-0.1489611,
-0.24816188,
0.6195626
],
[
-0.51332084,
0.34600765,
-0.60740582
],
[
0.39426616,
0.35410655,
-0.45158642
],
[
0.59147207,
0.58028387,
-0.31591541
],
[
-0.42489741,
-0.13265864,
-0.20154683
],
[
0.37095104,
-0.16702408,
1.0588847
],
[
-0.16085137,
-1.07966921,
0.93988025
],
[
-0.02644263,
-1.19960542,
0.91475876
],
[
0.15834067,
-0.11664085,
-0.65166539
],
[
-0.71745588,
-1.19563597,
-0.01274592
],
[
0.58263344,
-0.14592844,
0.03074699
]
] |
[
[
0.038592134261156735,
-0.005872123234017921,
0.0014922769431039247
],
[
-0.005872123234017921,
0.026427210720911802,
0.0066795468995524115
],
[
0.0014922769431039247,
0.0066795468995524115,
0.03013192323696152
]
] | true
| null | null | null | null | null | 2.610064
| 1.016475
| null |
CO_5907303799564692372773013
|
5907303799564692372773013976126658899315821045247719103620948944049656850693957589167892329160600405127279789302340407421362557609228910286740872454475574
|
4569751361943542438284507146751659677726182613717718589368540539048548635657664595812950597527886328948378908053318257128991900196144026585078321882236516
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24766141,
1.44302681,
8.34088503
],
[
1.04495713,
10.25718786,
6.36243077
],
[
2.01219706,
5.7302741,
4.22161317
],
[
2.28883128,
7.06388316,
0.99748042
],
[
11.20696612,
4.97272684,
10.18979539
],
[
9.25195633,
8.51966603,
4.80012169
],
[
7.43182903,
0.53477883,
8.11273959
],
[
5.9271672,
2.67000644,
6.26054899
],
[
9.66841329,
2.42090552,
0.07927004
],
[
9.70477311,
0.72577558,
5.27770793
],
[
1.31165239,
9.960944,
9.75057067
],
[
6.06084594,
6.52031407,
4.48737362
],
[
4.5435043,
10.5720498,
6.04855451
],
[
6.08144952,
2.75328566,
10.1258531
],
[
5.25222403,
6.40943731,
9.70433726
],
[
10.79627396,
6.02626577,
7.07549414
],
[
7.31740045,
4.87605789,
1.27399455
],
[
3.93032633,
1.01524187,
3.12912336
],
[
8.2917772,
8.00612058,
8.28853355
],
[
10.3282595,
5.96332105,
1.97109254
],
[
2.43946015,
2.12533452,
5.88179779
],
[
4.21038083,
9.66775063,
0.17064785
],
[
0.71703755,
2.77035907,
3.05242003
],
[
9.36230241,
10.47701696,
11.13721857
],
[
2.78782958,
7.51563202,
6.94880495
],
[
2.5563946,
1.20253986,
11.294181
],
[
2.86692174,
4.12391822,
8.66270943
],
[
3.70028285,
4.16860854,
0.68036991
],
[
7.31130946,
8.17614384,
0.40525238
],
[
7.37879472,
10.99535922,
2.30788917
],
[
3.38144073,
8.51494228,
3.68925693
],
[
8.69739032,
3.78181676,
4.74071406
],
[
0.88649229,
5.1297347,
8.42052033
],
[
7.71899226,
7.36680874,
5.02495165
],
[
6.02292491,
0.539219,
6.6634821
],
[
10.62185179,
10.17347902,
5.17283991
],
[
3.65183146,
8.503102,
1.65276422
],
[
0.29225722,
4.80123131,
3.16203615
],
[
10.36475141,
2.35844876,
4.18084933
],
[
3.47088969,
6.14824073,
8.2480406
],
[
9.72521649,
7.78588612,
6.72643214
],
[
7.74862424,
9.86462798,
7.8316771
],
[
1.20778884,
6.44177332,
6.06253936
],
[
8.46111253,
8.75912153,
10.27301332
],
[
9.32439612,
1.03351338,
7.21846628
],
[
1.84272533,
8.88446183,
8.01082597
],
[
3.73759276,
6.09803791,
11.24108891
],
[
2.79714587,
11.30578688,
6.64852743
],
[
9.96315077,
4.50714652,
0.52089504
],
[
1.91666549,
3.77279447,
4.82720204
],
[
1.98563493,
4.08661069,
10.51547682
],
[
3.90904445,
2.37572112,
10.34969637
],
[
8.59455968,
0.60150819,
1.06583942
],
[
5.59039935,
3.66063339,
0.82749229
],
[
8.61858932,
9.41184258,
1.29393954
],
[
11.17582027,
9.83429956,
11.04574241
],
[
3.04923008,
5.22693919,
2.21427637
],
[
2.32801079,
8.49841315,
10.87565673
],
[
6.64491829,
4.32594463,
5.19080121
],
[
10.05925732,
7.38503164,
3.4822334
],
[
8.37304804,
10.598235,
4.09363739
],
[
1.04226263,
0.80802824,
10.10831291
],
[
3.09767195,
10.82419156,
10.24726136
],
[
10.14569148,
6.39388874,
9.01001399
],
[
9.78908785,
4.73052245,
6.04208624
],
[
8.52293517,
6.66508693,
1.37104903
],
[
6.16944569,
9.76878915,
1.16790055
],
[
6.21411131,
5.78013535,
2.69932947
],
[
5.38927251,
8.27223225,
4.01540627
],
[
2.10263498,
8.92659722,
5.2549105
],
[
9.56400332,
0.81336921,
9.92042602
],
[
6.60934112,
6.17152625,
11.15956361
],
[
4.45726715,
8.79611229,
6.81044847
],
[
0.1869538,
10.74233284,
8.15261825
],
[
4.94928758,
4.43010127,
9.3706626
],
[
1.90885637,
1.34873945,
3.92560712
],
[
1.67237295,
2.54890554,
7.85495911
],
[
0.46215041,
6.26056723,
0.53985073
],
[
3.58388893,
11.29991511,
1.28206323
],
[
5.91423282,
0.85301981,
2.694528
],
[
4.40841617,
1.63555837,
4.97290403
],
[
6.71804012,
6.96515542,
8.35684066
],
[
6.44734621,
0.79005096,
9.84418006
],
[
3.70001276,
6.41083888,
4.97443352
],
[
0.45953101,
0.97108801,
6.23392103
],
[
1.77957939,
7.39659141,
2.97452177
],
[
8.77554802,
4.42936507,
2.8724995
],
[
10.58478546,
3.08581626,
9.69481341
],
[
2.71817844,
2.42762383,
1.72347557
],
[
7.80095521,
3.25450625,
11.15813768
],
[
11.2448774,
2.19173918,
1.27079168
],
[
3.93636679,
10.54101782,
4.00988153
],
[
7.89001772,
2.04790282,
5.11959566
],
[
5.42191069,
8.34218963,
10.56364123
],
[
6.88921672,
2.78230914,
8.05728801
],
[
3.9775172,
3.22544527,
6.95327921
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1665"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3820336246946207115925874
|
3820336246946207115925874410712497201582471335465774953729339077278866348314131060946627071717864214277931756965711158784283596326658282556157064014306490
| 2025-04-16T18:04:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.4277
|
[
[
1.22661016,
-0.69203752,
-0.34137385
],
[
-0.39389947,
-0.426013,
-0.40211308
],
[
0.54972497,
-0.3318895,
0.8313404
],
[
-1.09730731,
0.78943291,
0.13043908
],
[
-0.11825139,
0.13233568,
-0.83842495
],
[
0.41886389,
-0.04016312,
-0.52320221
],
[
0.80471708,
-0.10899005,
0.04586859
],
[
-0.10655309,
0.43375186,
-1.10563199
],
[
-0.91341151,
0.15286882,
-1.54702453
],
[
-0.55051438,
0.16885273,
0.2251255
],
[
-0.69155034,
-0.13874318,
-1.89114057
],
[
-1.2561216,
-1.847632,
0.00094959
],
[
-0.64820821,
1.30212948,
0.70984778
],
[
0.70811128,
-0.6592412,
-0.44202004
],
[
0.5975853,
0.44444374,
0.06906928
],
[
-0.08551743,
-1.54443569,
0.12705892
],
[
1.14430168,
-0.12480906,
-0.53128491
],
[
1.08561789,
-0.06675031,
-0.27925601
],
[
0.67546569,
0.8053696,
-0.53208469
],
[
-0.86839535,
0.95179689,
0.0023
],
[
0.64373347,
-0.32391011,
-0.5837004
],
[
-0.07254352,
-0.34821575,
1.01727889
],
[
-0.19884466,
0.80291311,
1.13219991
],
[
-0.87707933,
-0.35645617,
1.22818485
],
[
-0.01389633,
-0.18984823,
-0.59126828
],
[
0.51919348,
0.46789698,
-0.85446008
],
[
-0.38769541,
-0.62630955,
-0.83873498
],
[
0.12816958,
-0.22227103,
-0.40602068
],
[
1.21506903,
-1.29637687,
-0.07338469
],
[
-0.46877655,
-0.20735765,
-0.50030228
],
[
0.93449092,
0.05194345,
0.21518537
],
[
-0.37951268,
-1.39985353,
0.01258497
],
[
-0.17602826,
0.1043588,
0.49653307
],
[
0.46866869,
0.63914054,
0.49199068
],
[
0.72819642,
0.3603286,
0.26043465
],
[
-0.48745979,
-0.72869207,
-0.18075607
],
[
0.51323237,
-0.25495898,
-0.12936685
],
[
1.16455025,
-0.60958006,
1.21930894
],
[
-0.07549757,
-0.27320326,
0.28832173
],
[
0.41810668,
-0.19345017,
0.36693844
],
[
-0.2300954,
0.22870996,
-0.95615586
],
[
-0.49957772,
-0.38817472,
0.14613855
],
[
0.6262595,
0.8154648,
-0.98434526
],
[
-0.49811438,
-0.49931279,
0.24696035
],
[
0.31412165,
-0.0419018,
0.2744986
],
[
0.37967817,
-0.40032946,
0.18528461
],
[
0.98177807,
0.57846133,
-0.83052485
],
[
0.18715294,
-0.37971373,
-0.51402447
],
[
0.52266627,
-0.56487867,
-1.11111964
],
[
-0.81871269,
0.68188795,
-0.91153589
],
[
0.39048766,
0.28716811,
0.32336764
],
[
-0.3468614,
0.04497912,
0.64132205
],
[
0.19556335,
-0.48400231,
-0.50359974
],
[
-0.98387076,
0.03966133,
0.48137128
],
[
0.41501353,
-0.09492448,
-0.56161918
],
[
0.31480159,
0.20556077,
0.32333709
],
[
0.39253213,
-0.44184891,
0.9596832
],
[
0.16339734,
-0.14672984,
-0.32122825
],
[
0.38596873,
0.20753309,
0.19562801
],
[
-0.19970037,
0.83845814,
1.19537468
],
[
0.76162462,
-0.12753262,
1.04693132
],
[
0.25130125,
-0.97753669,
1.05344132
],
[
0.12805639,
0.25828146,
0.40423155
],
[
-0.3564435,
0.26474013,
0.46681803
],
[
-0.27468251,
0.9230681,
-0.07018525
],
[
-0.62310054,
0.11989108,
-0.44497627
],
[
-0.55926649,
-0.08318263,
-0.43539528
],
[
-0.2943113,
0.31281837,
1.00275571
],
[
-0.2247345,
1.83213219,
-0.82493061
],
[
-0.23231248,
0.80765842,
0.88736353
],
[
0.18685659,
-0.11080485,
0.66936346
],
[
0.09544661,
-0.05737843,
0.30729325
],
[
-0.35466835,
-1.26700318,
0.29074866
],
[
-0.66159064,
1.04628026,
0.61249692
],
[
-0.47168915,
0.95144656,
-0.47737468
],
[
-0.64519576,
-0.06722961,
-0.46679847
],
[
-0.68717298,
0.55887362,
-0.25535526
],
[
-0.28546179,
-0.39533537,
0.24715563
],
[
-0.02331505,
-0.16018871,
-1.35902668
],
[
-0.51469836,
0.27275336,
0.41134061
],
[
-0.1989086,
-0.07894334,
-0.16010888
],
[
-0.813448,
-0.30436256,
0.08814287
],
[
-0.30709294,
-0.7135575,
0.2900112
],
[
-0.80135227,
-0.02945008,
0.15963254
],
[
0.20181603,
-0.18176145,
0.81432959
],
[
0.86823774,
-0.14377119,
-0.72296216
],
[
0.11467607,
0.125277,
0.26443929
],
[
-1.31801713,
1.69987681,
1.65975558
],
[
-0.22285974,
-0.48885175,
0.577978
],
[
0.85648305,
0.18640592,
0.31779877
],
[
0.47174936,
-0.7051488,
-0.90518136
],
[
-0.17807584,
-0.18598778,
0.33087866
],
[
0.30601309,
0.52755469,
-0.48521118
],
[
-0.88118233,
1.11825385,
0.43323242
],
[
-0.15362203,
-0.00451819,
0.44826877
],
[
1.09695409,
-0.0318714,
-0.6883613
]
] |
[
[
0.046267231869221895,
-0.003084269365716112,
-0.0025227448194705304
],
[
-0.003084269365716112,
0.03314173288428501,
0.008152680541223886
],
[
-0.0025227448194705304,
0.008152680541223886,
0.02917265577540501
]
] | true
| null | null | null | null | null | 2.716899
| 1.010939
| null |
CO_6410696104648687872973554
|
6410696104648687872973554547323847220218063003302295210930359729208749300428521737748519353912264815265872863136265304885105209549825341882026561152841321
|
1352285866606999999400175658657731342678908632775313211769704943928597898136189266163321470663637900399209081484571434180752506628857486995414308154920539
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05392484,
1.37776882,
8.36980767
],
[
1.1454592,
10.3743131,
6.37302843
],
[
1.86475836,
5.61186058,
4.03843302
],
[
2.27418149,
7.04400955,
0.96692632
],
[
0.00159985,
4.93217192,
10.24758471
],
[
9.33470748,
8.49182445,
4.79057201
],
[
7.54935375,
0.45846354,
8.20756431
],
[
5.89855521,
2.61727225,
6.3680159
],
[
9.73757544,
2.42553942,
0.15277888
],
[
9.75892519,
0.7578628,
5.2098625
],
[
1.44699543,
9.98170722,
9.74732237
],
[
6.01215617,
6.46958657,
4.37349962
],
[
4.61327609,
10.72458249,
5.83144382
],
[
6.017576,
2.67602231,
10.22788579
],
[
5.17545567,
6.40438648,
9.6114082
],
[
10.93510198,
6.00679129,
7.11594325
],
[
7.21078133,
4.89042071,
1.24566183
],
[
3.90786685,
1.02966779,
3.07481073
],
[
8.44654034,
7.90911198,
8.450107
],
[
10.20714716,
5.86454073,
2.02328053
],
[
2.40936411,
2.14116689,
6.1361427
],
[
4.147183,
9.69736018,
0.15270966
],
[
0.85250601,
2.62917303,
3.08427816
],
[
9.41468822,
10.44064842,
10.95499327
],
[
2.95820167,
7.59873768,
6.76445106
],
[
2.42035117,
1.29481634,
0.02047556
],
[
2.87403489,
4.13319837,
8.74476449
],
[
3.62656905,
4.15921623,
0.63463104
],
[
7.08905958,
8.25835106,
0.51406264
],
[
7.48234818,
11.16330837,
2.2636501
],
[
3.37172904,
8.4513264,
3.67134684
],
[
8.51714894,
4.03635133,
4.86089114
],
[
1.07119343,
5.13585107,
8.43708583
],
[
7.69318297,
7.38153716,
4.75916287
],
[
6.04168687,
0.40309693,
6.79020471
],
[
10.68523824,
10.2171166,
5.28909402
],
[
3.26470579,
8.71266935,
1.69960704
],
[
0.29178443,
4.7282724,
2.9375982
],
[
10.44273441,
2.20478289,
4.01625293
],
[
3.61606373,
6.27108706,
8.14908864
],
[
9.77561792,
7.67112366,
6.7506886
],
[
8.12841663,
9.83582678,
7.88785944
],
[
1.27034496,
6.28980223,
6.05063722
],
[
8.37414678,
8.79866336,
10.28105062
],
[
9.29338997,
1.08637809,
7.15886083
],
[
1.89416772,
8.92569324,
7.86018328
],
[
3.46261425,
6.00003151,
11.08319417
],
[
2.90092671,
0.11407929,
6.65202407
],
[
9.92591552,
4.4748215,
0.49559558
],
[
2.1062295,
3.69874917,
4.85679822
],
[
1.91254913,
3.83459649,
10.61064901
],
[
3.98165373,
2.19883329,
10.53618826
],
[
8.86951056,
0.82255317,
1.11770362
],
[
5.57757906,
3.71479589,
0.71602537
],
[
8.47621017,
9.59789329,
1.32137258
],
[
11.10761592,
9.60883322,
10.78390935
],
[
2.83119899,
5.36119732,
2.08054042
],
[
2.43673086,
8.5565172,
10.79429435
],
[
6.58079688,
4.45117877,
5.45659429
],
[
10.17449165,
7.31289333,
3.48003298
],
[
8.36182691,
10.66944904,
3.98497238
],
[
0.92411467,
0.81178704,
10.05938443
],
[
3.19552823,
10.93977179,
10.20868537
],
[
10.11900563,
6.19260386,
8.99095462
],
[
9.96261579,
4.54314708,
6.15503359
],
[
8.42170314,
6.72227318,
1.39170428
],
[
6.0166131,
9.85715954,
1.23781657
],
[
6.13645743,
5.32811786,
2.77069023
],
[
5.24328513,
7.7743072,
3.28545122
],
[
2.12432189,
8.90713974,
5.22047829
],
[
9.39725612,
0.70652656,
9.68743923
],
[
6.49443806,
6.1935842,
11.18082386
],
[
4.58056485,
8.89641632,
6.40064739
],
[
0.24683138,
10.63393996,
8.11514769
],
[
4.88821054,
4.34023584,
9.58898226
],
[
2.08808851,
1.27073413,
4.04502659
],
[
1.70198522,
2.45097528,
8.02990981
],
[
0.42221227,
6.37358245,
0.41732051
],
[
3.19408564,
0.03362441,
1.46175886
],
[
5.89800675,
0.9953141,
2.50337718
],
[
4.50047648,
1.66630892,
5.08839124
],
[
6.82542081,
6.92404183,
8.42755893
],
[
6.6321415,
0.77451735,
9.92696237
],
[
3.75229218,
6.59183504,
4.90016435
],
[
0.39182278,
1.12861919,
6.162748
],
[
1.6184674,
7.37874567,
3.1060011
],
[
8.75042349,
4.52076589,
2.90320825
],
[
10.79106532,
2.9442934,
9.6266128
],
[
2.81330373,
2.60281937,
1.74326263
],
[
7.76818755,
3.16375304,
11.16900838
],
[
0.0146277,
2.24450022,
1.36643632
],
[
4.15862052,
10.45999736,
3.88595822
],
[
7.87518553,
2.1802211,
5.3071122
],
[
5.38608132,
8.29336255,
10.51411784
],
[
6.75538368,
2.60029684,
8.13608164
],
[
3.91013922,
3.2134304,
7.20263142
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2713"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3820135519492681894246440
|
3820135519492681894246440289990035377479186608449853259588388761429802535464907190348551100183333084584183958768977344380792546784614704039431609183530388
| 2025-04-16T20:26:39
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.198113
|
[
[
-0.94819104,
-1.08777322,
-0.48428064
],
[
-1.34606005,
-0.96992751,
-0.15072207
],
[
-0.16415951,
0.61635589,
-0.34464097
],
[
0.70314705,
0.91855621,
-0.74885435
],
[
-0.41011919,
-0.82196179,
0.28833727
],
[
0.22223174,
0.18494926,
0.56850212
],
[
0.7595547,
-0.34713757,
0.74043412
],
[
-0.7156115,
-0.3295138,
-0.47560555
],
[
-0.41283129,
0.16109411,
0.64828649
],
[
-0.42772362,
0.44988393,
-0.35426526
],
[
0.5675469,
-0.76847814,
0.42570296
],
[
0.21033623,
-0.30718429,
0.38051627
],
[
0.43925564,
-0.49281055,
-1.60703971
],
[
0.92058748,
-0.20821709,
0.68608267
],
[
0.33938893,
-0.62578472,
0.1272387
],
[
-0.18173423,
-0.7819898,
-0.63712138
],
[
0.7891902,
0.59911127,
-0.61121146
],
[
-1.19978515,
-0.55477061,
0.32951757
],
[
0.27411788,
1.22268409,
-0.7104143
],
[
0.21448019,
-0.46223273,
0.41634902
],
[
-0.02930603,
-0.10430509,
-0.63048428
],
[
-1.78716828,
-0.96275314,
0.02475134
],
[
-0.78561692,
0.30057007,
-0.97198175
],
[
0.80944729,
0.74920056,
-0.52141856
],
[
0.12272169,
0.02917195,
-0.63631059
],
[
-0.37889071,
-0.53960002,
1.01765908
],
[
-0.39984663,
-0.29482166,
-0.41849131
],
[
-0.97754235,
0.90391401,
0.03820273
],
[
-0.48827885,
-0.37000639,
-1.0863339
],
[
0.40388276,
0.58776503,
0.94794097
],
[
0.02044947,
1.35003764,
0.21061625
],
[
1.33523222,
1.22287677,
0.14472987
],
[
-0.11335672,
-0.16573228,
0.40570197
],
[
0.1816943,
-0.01312311,
-0.06230239
],
[
-0.43416735,
0.06412136,
-0.44180121
],
[
0.66929429,
-1.65234835,
-0.02260812
],
[
0.2948362,
0.08337744,
0.06654349
],
[
-0.55581264,
0.61161108,
-0.42132979
],
[
0.33980335,
0.83668152,
-1.36622353
],
[
0.37527559,
0.77779715,
-0.176389
],
[
-0.15341183,
0.36929399,
-0.0683556
],
[
0.29814044,
0.08646285,
0.36496612
],
[
-0.49883932,
0.62660745,
0.23894829
],
[
-0.05810725,
-0.25884962,
0.98534629
],
[
-0.99380363,
-0.24457071,
1.34944164
],
[
0.59660469,
-0.00285924,
0.23543873
],
[
0.13560307,
0.31334072,
-0.61373021
],
[
0.03208886,
0.75840602,
0.82245914
],
[
0.26795827,
-0.10616851,
-0.05038941
],
[
0.88344307,
-1.18187636,
1.11658608
],
[
0.43877309,
-0.47586517,
0.42547048
],
[
-0.70889154,
-0.75571505,
-0.41268831
],
[
-1.13532887,
-0.26101455,
-0.05722907
],
[
1.2730971,
0.65657853,
0.40309648
],
[
0.22477165,
0.44011592,
0.17967261
],
[
-0.23921455,
-0.12593791,
0.00200671
],
[
-0.23341971,
0.2012792,
0.67881844
],
[
-0.41422159,
-0.44788166,
-0.12857308
],
[
-1.2354419,
-0.38905787,
0.5160107
],
[
-0.12173139,
-0.01571886,
-0.3074003
],
[
-0.11963716,
-0.93407059,
-0.51060391
],
[
0.45036906,
0.3074641,
0.26018569
],
[
0.91460267,
1.32805222,
-0.19877837
],
[
0.4708399,
-0.04390572,
0.19813134
],
[
0.57434965,
-0.20448722,
-0.30620667
],
[
-0.95638203,
0.36870931,
-0.04193498
],
[
1.888643,
-0.3611579,
0.86043756
],
[
-0.29176861,
-0.13570304,
-0.02079806
],
[
-1.18134966,
0.62405287,
-0.54260542
],
[
-0.22686127,
0.25060296,
0.77634757
],
[
-0.30840287,
0.01950803,
0.15607723
],
[
-0.2892485,
-1.4758917,
0.81103084
],
[
-0.54597162,
0.32231952,
0.11787948
],
[
0.35928979,
0.73438935,
-0.43321071
],
[
0.16781615,
-1.14790276,
0.1485258
],
[
0.28473768,
0.35281219,
-0.18251153
],
[
0.62372506,
0.25093552,
-0.30381197
],
[
0.0609174,
-0.11727271,
0.44593055
],
[
-0.12378979,
0.85436778,
0.28082673
],
[
0.26636613,
-0.22417827,
0.24944071
],
[
0.30082586,
0.02356674,
-0.21207488
],
[
-1.34383968,
-0.12613242,
-0.20977693
],
[
-0.23386744,
0.15713644,
-0.17443339
],
[
0.51078898,
0.25580502,
-0.59430036
],
[
1.04684778,
-0.60044401,
0.51168454
],
[
-0.27626873,
-0.66381589,
-0.39969232
],
[
-0.15919985,
0.38904656,
0.08940456
],
[
0.90094861,
0.56895842,
-0.97860116
],
[
-0.10734484,
-0.84502822,
0.16844267
],
[
-0.34464795,
0.20556884,
0.06399104
],
[
0.17448169,
-0.1246085,
0.24700257
],
[
1.10668115,
0.49750493,
0.68462261
],
[
-0.99348662,
0.33771452,
0.32071186
],
[
0.36198323,
0.08065526,
-0.29225851
],
[
0.3181992,
-0.10965466,
-1.39168856
],
[
0.14767387,
0.24019195,
0.052682
]
] |
[
[
0.02578258752731889,
-0.0007503299788507313,
0.002197112018924799
],
[
-0.0007503299788507313,
0.0328243066945644,
0.003773076333482846
],
[
0.002197112018924799,
0.003773076333482846,
0.03647082947123728
]
] | true
| null | null | null | null | null | 2.106599
| 0.952594
| null |
CO_8092215398606005136434262
|
8092215398606005136434262848384152110589103414737738268436700466991161702360125701185580384323215145630064365191094537594945127866341605040547981805469253
|
11173397082664313940508125620150269045997903137864550725091548478373108667731289526411310233116044311057157247043998964416934115487522442853536110599160087
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26481639,
1.58632422,
8.54277333
],
[
1.00901821,
10.37484888,
6.43151633
],
[
2.06482498,
5.51079532,
4.05616853
],
[
2.2784925,
6.97095909,
1.08783427
],
[
10.8878837,
5.32148645,
10.15895102
],
[
9.25231298,
8.54678693,
4.73889634
],
[
7.51820587,
0.4738476,
7.95108298
],
[
5.84723948,
2.67179401,
6.2519545
],
[
9.7982802,
2.36006572,
0.11468542
],
[
9.63459254,
0.67753322,
5.43685527
],
[
1.2493675,
9.98340405,
9.75287249
],
[
6.09868437,
6.42226111,
4.39288517
],
[
4.43041782,
10.58252929,
6.07269132
],
[
6.24466009,
2.71519662,
10.08860267
],
[
5.21306412,
6.53931373,
9.59582305
],
[
10.86725462,
6.06619394,
7.03652955
],
[
7.42674082,
4.87811965,
1.14599758
],
[
3.97839342,
1.03003136,
2.96589081
],
[
8.35996886,
7.95037466,
8.30281615
],
[
10.2497371,
5.94788918,
2.08065236
],
[
2.36751467,
2.13476909,
6.02706189
],
[
4.14924022,
9.63839191,
0.23809335
],
[
0.58717008,
2.63657973,
3.36042283
],
[
9.27307869,
10.44267947,
11.09014621
],
[
2.75729814,
7.56313275,
6.87102781
],
[
2.8101122,
1.27677108,
11.07666529
],
[
2.9060139,
4.26506619,
8.63892428
],
[
3.81598159,
4.10169553,
0.54635118
],
[
7.17829396,
8.14515491,
0.50319726
],
[
7.40855281,
11.05926151,
2.23494079
],
[
3.5617647,
8.3642801,
3.7871327
],
[
8.57777949,
3.70716601,
4.78768785
],
[
0.86254547,
5.37636532,
8.57104577
],
[
7.75425741,
7.31733032,
4.9812385
],
[
5.8355952,
0.48962083,
6.84014062
],
[
10.56079899,
10.25277976,
5.36792435
],
[
3.73405477,
8.32531097,
1.78865425
],
[
0.32934983,
4.73210892,
3.11615544
],
[
10.1996743,
2.28585263,
4.44191946
],
[
3.49543165,
6.21347063,
8.24486459
],
[
9.83892553,
7.75523719,
6.6330175
],
[
7.8882775,
9.84783917,
7.55537337
],
[
1.3047911,
6.20064285,
5.97945739
],
[
8.23528693,
8.87658246,
10.13065207
],
[
9.42394503,
1.19906339,
7.3411788
],
[
1.49271788,
8.75379131,
7.89767922
],
[
3.62439967,
6.05495797,
11.21899708
],
[
2.75153921,
0.07567766,
6.58286849
],
[
9.69021837,
4.67296187,
0.43688732
],
[
1.74024682,
3.68844959,
4.81321639
],
[
2.3792829,
3.52267865,
10.43203456
],
[
4.54344822,
1.98646992,
10.62445044
],
[
8.93893431,
0.6394052,
1.20031723
],
[
5.71467898,
3.79998222,
0.69382069
],
[
8.45051815,
9.42864158,
1.39161761
],
[
11.05700217,
9.75776323,
11.00375917
],
[
2.96850873,
5.14618929,
2.14703945
],
[
2.2743145,
8.58582721,
11.07992752
],
[
6.71482298,
4.36988606,
5.23532737
],
[
10.23887704,
7.41613942,
3.55756223
],
[
8.34037713,
10.80518443,
4.08900225
],
[
1.12620724,
0.81037017,
10.01902551
],
[
3.14201956,
10.68283751,
10.09589754
],
[
9.74680495,
6.40568915,
8.89967526
],
[
9.62318504,
4.79364787,
6.15503767
],
[
8.58913906,
6.78306766,
1.34328144
],
[
5.96572835,
9.96902356,
1.05225495
],
[
6.3514078,
5.8713422,
2.56255641
],
[
5.55293037,
8.22622397,
4.05913936
],
[
2.17748003,
8.92674314,
5.32226989
],
[
9.86636242,
0.81195019,
10.07552644
],
[
6.83949495,
6.30808529,
10.92277894
],
[
4.43964834,
8.77281862,
6.82344041
],
[
0.08266947,
10.72579555,
8.21588156
],
[
4.86655512,
4.49182886,
9.56158899
],
[
1.9088191,
1.25753124,
3.97484082
],
[
1.50656395,
2.74853337,
7.8784541
],
[
0.34387635,
6.35868194,
0.45445141
],
[
3.37420035,
11.25018824,
1.27202785
],
[
5.90232761,
1.02318332,
2.54405853
],
[
4.33162832,
1.80611309,
5.00968644
],
[
6.81112428,
6.89269591,
8.3202154
],
[
7.06880857,
0.71130423,
9.82032626
],
[
3.75617538,
6.45980113,
4.97522886
],
[
0.35021161,
1.14016672,
6.23467637
],
[
1.83732464,
7.33512327,
3.12394496
],
[
8.73417329,
4.39672883,
2.87547374
],
[
10.59246168,
3.24830366,
9.79168946
],
[
3.15377,
2.47132327,
1.61880695
],
[
7.90316193,
3.06450333,
11.22370587
],
[
11.26216856,
2.33691446,
1.49735518
],
[
3.87976957,
10.45057276,
4.02888493
],
[
7.80898877,
1.94546872,
5.44334506
],
[
5.2951508,
8.27960247,
10.58332202
],
[
6.59597531,
2.68341666,
8.1257722
],
[
3.90777644,
3.24286854,
7.08138664
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3540"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3776990470854507045621094
|
3776990470854507045621094674710209177374846637340384492340608298963045636501853543568286163921942095363144419893590574048592428025937752641296612829056715
| 2025-04-16T20:58:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.1886
|
[
[
-0.73034793,
1.58402896,
0.27865883
],
[
-0.11611203,
0.07454243,
-0.59698725
],
[
0.42348842,
1.02109821,
0.42543004
],
[
0.41392015,
-0.86382581,
-0.40516325
],
[
0.2570985,
-0.11309369,
-0.92670944
],
[
-0.43983654,
-1.30489089,
0.05469903
],
[
-0.03600994,
0.00928204,
-1.07637496
],
[
0.27023385,
-0.18592045,
0.08010162
],
[
0.88997751,
-0.29099063,
-0.46909245
],
[
-0.23726898,
-1.07386645,
0.14684852
],
[
0.0255644,
0.46586423,
-1.55883739
],
[
0.04966288,
1.79365252,
0.69682614
],
[
-1.11296032,
-0.34515784,
0.39204818
],
[
-2.53923128,
0.13525437,
0.26669314
],
[
-0.67525084,
-0.31150583,
0.18369717
],
[
-0.29181517,
-1.71593089,
-0.73401503
],
[
0.80462222,
-1.11537766,
1.68592975
],
[
-0.80977139,
0.01324224,
-1.11466955
],
[
1.28292943,
0.05327594,
0.8676807
],
[
0.52784364,
0.86159802,
0.77680045
],
[
0.60657068,
-0.89558255,
0.68623853
],
[
0.50779158,
0.53854633,
0.09065953
],
[
-0.96029969,
-0.06247194,
-1.25038163
],
[
0.24069854,
-0.46751647,
-0.6739557
],
[
-0.78765514,
-0.81383587,
-2.17357993
],
[
2.03810839,
0.57099049,
0.95462859
],
[
-0.30574172,
-0.69374118,
0.78162977
],
[
-1.81161315,
-0.27334892,
-0.75174726
],
[
0.77472799,
0.11638674,
-0.35697967
],
[
0.02815503,
0.7406687,
0.32121568
],
[
-0.63527231,
1.61945975,
-0.13983495
],
[
1.66600876,
1.45781197,
0.66056875
],
[
0.16285934,
-0.00794294,
0.27749219
],
[
-1.02965652,
-0.45033768,
-0.35440707
],
[
1.60738906,
1.4879067,
0.67546818
],
[
0.47996813,
0.8494111,
0.1812632
],
[
-0.01446152,
-0.90441975,
0.68435447
],
[
0.35105875,
-0.66494861,
0.39945201
],
[
0.48051716,
-0.1584508,
-0.08356261
],
[
0.42562901,
0.55508336,
0.33161768
],
[
-0.5171641,
0.2669215,
0.81389693
],
[
-0.248274,
2.01856118,
-0.0408114
],
[
0.20966588,
0.31951594,
-0.12656909
],
[
-0.4011871,
-0.2571934,
-0.12053816
],
[
0.38154056,
-0.43376277,
-1.0607446
],
[
-0.5445743,
0.47338339,
1.8126866
],
[
0.26824347,
0.2748232,
0.42690826
],
[
0.22500269,
-0.32039142,
-0.59058621
],
[
-0.79192976,
0.27683137,
-0.07869552
],
[
-0.31060831,
1.21539712,
-0.68254895
],
[
0.30635451,
0.46091834,
-0.92129828
],
[
-0.1111793,
0.83020696,
0.5342948
],
[
-0.69944834,
-1.48960225,
0.05779854
],
[
0.74154387,
-0.79360382,
-0.17808243
],
[
0.64775324,
1.24786518,
-0.01672506
],
[
-0.57566729,
-0.14304989,
0.51576374
],
[
0.34183957,
-0.57145682,
0.44834574
],
[
0.27400702,
0.42962676,
-0.49662627
],
[
-0.86905614,
-0.52342009,
-0.11152311
],
[
0.07047741,
-0.31532636,
-0.60065352
],
[
-0.10347042,
-0.17417961,
0.17524213
],
[
-0.46310969,
-0.74909016,
-0.09958867
],
[
-0.09774496,
0.29986028,
0.2977378
],
[
0.86097817,
-0.41071273,
-0.30387104
],
[
0.34125065,
0.85866159,
-0.44670942
],
[
-0.81142427,
-0.03199072,
-1.35633566
],
[
-0.16717966,
0.43492506,
-0.2425149
],
[
-0.51923391,
0.16970544,
-0.08924379
],
[
1.20789817,
0.94426333,
0.40877686
],
[
0.93111054,
-0.32271375,
-0.06244861
],
[
0.55914586,
-0.16137173,
0.72954605
],
[
-0.38618493,
1.24539289,
-1.47607364
],
[
0.20126738,
0.03880127,
0.33728301
],
[
0.11641204,
-0.40143086,
0.98096934
],
[
0.71659932,
-0.85078625,
0.45331211
],
[
0.06543179,
-1.20111951,
0.05889059
],
[
-0.95415008,
-0.11452665,
0.81404471
],
[
-0.566308,
-0.15927058,
-0.27073129
],
[
0.1963733,
0.25498057,
-0.39282382
],
[
1.31030702,
-0.39633555,
-0.0937743
],
[
0.27884125,
0.46077118,
0.9566642
],
[
-0.8653475,
-0.69312619,
0.30310136
],
[
-0.59102178,
0.00181787,
-0.18973917
],
[
-0.9874025,
-1.73054524,
0.12860335
],
[
-0.15187709,
0.0543892,
0.02518078
],
[
-0.07669555,
0.22331878,
-0.18494677
],
[
0.06044669,
0.18141756,
0.0892073
],
[
0.02795888,
0.39788534,
0.91276837
],
[
0.52532252,
-0.76401327,
0.38311385
],
[
-0.37909556,
0.3626754,
0.34639008
],
[
0.25917894,
0.12846038,
0.94983924
],
[
-0.17834806,
-0.24210992,
0.00412777
],
[
-0.87162627,
-1.14056037,
0.48135403
],
[
-0.89946919,
0.01340236,
-0.49493609
],
[
-0.28715945,
-0.62053902,
-1.43657641
],
[
1.4114928,
-0.04451017,
-0.53840903
]
] |
[
[
0.02728746423610278,
-0.004689652378180552,
0.0007354167790887291
],
[
-0.004689652378180552,
0.020675990892601595,
0.011856688128749907
],
[
0.0007354167790887291,
0.011856688128749907,
0.03199626470919479
]
] | true
| null | null | null | null | null | 2.556778
| 1.128651
| null |
CO_4434443344051865192338443
|
443444334405186519233844367115622734047420122595501707907125276457194324937026047082758025210816557178939383549972572602210797110093998798749167837247764
|
12902491852976351697038542389086803540984447069872109223379276746278822114274974502825934695475333331315519902838965198544114588133914009050085292840538745
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01735381,
1.42831822,
8.49663826
],
[
1.06609615,
10.31118008,
6.40684488
],
[
1.90234018,
5.57642514,
4.16784482
],
[
2.16664592,
7.03734369,
1.08924741
],
[
10.84023761,
5.3359825,
10.24735744
],
[
9.22788273,
8.74906327,
4.79986032
],
[
7.49290087,
0.15992636,
8.01950985
],
[
5.72706762,
2.48870303,
6.20279456
],
[
9.74501488,
2.53638514,
0.11309498
],
[
9.68434004,
0.83182777,
5.43438611
],
[
1.38934161,
9.92032371,
9.78948088
],
[
6.08571849,
6.3500342,
4.59703099
],
[
4.58071689,
10.24667234,
5.8044872
],
[
6.30896662,
2.82930027,
9.96862952
],
[
5.3437582,
6.44199356,
9.55312944
],
[
10.88967003,
6.07099597,
7.1352028
],
[
7.35607422,
4.99215441,
1.19435868
],
[
3.88695545,
0.96607955,
2.95427326
],
[
8.32641674,
7.89318059,
8.17407653
],
[
10.12164508,
6.03531683,
2.19280948
],
[
2.39272893,
2.09307589,
5.89900738
],
[
4.13249254,
9.51218207,
0.23872055
],
[
0.53096576,
2.83377657,
3.28757257
],
[
9.25003993,
10.67643598,
11.021327
],
[
2.92593137,
7.63740136,
7.07275262
],
[
3.01541998,
1.22267882,
10.93487981
],
[
2.85266509,
4.21990422,
8.57794286
],
[
3.74467883,
4.24481337,
0.76066233
],
[
7.25357565,
8.15753539,
0.42342793
],
[
7.40583349,
11.01768172,
2.24052298
],
[
3.43729055,
8.33107794,
3.7716179
],
[
8.5130294,
3.85353894,
4.839325
],
[
0.92352372,
5.43436855,
8.70455059
],
[
7.73963934,
7.41286608,
5.05893453
],
[
5.75649148,
0.2564504,
6.59324953
],
[
10.56962233,
10.20161902,
5.41069908
],
[
3.66169123,
8.34956437,
1.76908585
],
[
0.1835572,
4.91805767,
3.22110254
],
[
10.13573111,
2.41906696,
4.27200293
],
[
3.63932567,
6.09671382,
8.13462545
],
[
9.93833475,
7.71140327,
6.57376689
],
[
7.91554309,
9.56556691,
7.30709079
],
[
1.27303369,
6.24592141,
6.05094164
],
[
8.42900073,
8.68535913,
10.11236776
],
[
9.2378047,
0.98583784,
7.43913184
],
[
1.56266279,
8.75962229,
7.85751777
],
[
3.3899175,
5.98792838,
11.01580328
],
[
2.816349,
0.07648048,
6.48733363
],
[
9.78379616,
4.67064214,
0.55299777
],
[
1.82648374,
3.69526692,
4.88932242
],
[
2.74187159,
3.31302021,
10.42038857
],
[
4.93918468,
1.45183542,
10.28044868
],
[
8.78832209,
0.90832286,
1.12714487
],
[
5.62025816,
4.04397521,
0.92556746
],
[
8.50748177,
9.5290759,
1.25815119
],
[
11.10321518,
9.99776233,
10.81606692
],
[
2.75244297,
5.26648873,
2.17251123
],
[
2.20349223,
8.53292874,
11.05763957
],
[
6.6428596,
4.49121672,
5.47280292
],
[
10.16067844,
7.61095082,
3.5788483
],
[
8.42173588,
10.72102535,
4.01086244
],
[
1.36197203,
0.92342844,
9.90512342
],
[
3.32098024,
10.58135997,
10.00918512
],
[
9.68770548,
6.38465437,
8.96740785
],
[
9.73125605,
4.60435305,
6.29531553
],
[
8.40511622,
6.87120149,
1.61753135
],
[
6.05861401,
9.6078897,
1.3677109
],
[
6.300394,
5.83752507,
2.79596714
],
[
5.20846829,
8.44628588,
4.6636901
],
[
2.22991331,
8.91903373,
5.39327173
],
[
9.92910083,
1.06553194,
10.00581956
],
[
6.81151005,
6.09508622,
11.03792627
],
[
4.37236984,
8.89042412,
7.22879271
],
[
0.23235675,
10.79838693,
8.13907049
],
[
5.08529046,
4.40895262,
9.40364429
],
[
1.93328073,
1.54103717,
3.80742189
],
[
1.60640687,
2.79239074,
7.69082393
],
[
0.2783128,
6.44288123,
0.63366712
],
[
3.36306103,
11.17386479,
1.2154449
],
[
5.79943614,
0.88617801,
2.5386259
],
[
4.39617436,
1.9066828,
4.78357239
],
[
6.67364504,
6.94150883,
8.17388801
],
[
7.6266742,
11.22774327,
9.88997184
],
[
3.84365424,
6.54037134,
4.75621164
],
[
0.35085286,
1.11073458,
6.16908439
],
[
1.70502256,
7.33764206,
3.12812126
],
[
8.69545478,
4.54938502,
2.95128622
],
[
10.68479197,
3.40082287,
9.66479293
],
[
3.1442815,
2.41716756,
1.43810808
],
[
7.84915146,
3.21726024,
11.14538038
],
[
11.26619123,
2.4566822,
1.41621644
],
[
3.83365331,
10.49553239,
3.90930945
],
[
7.81825102,
2.10680312,
5.35061699
],
[
5.47952236,
8.21871995,
10.61192676
],
[
6.78390628,
2.26836444,
8.1595917
],
[
3.92280385,
3.15151146,
7.08163317
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5034"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3778781505482698768301506
|
3778781505482698768301506024648016924735162543590604205418615109181812203970489609067993077458983323018170871875279469972548502349571130251781165943867033
| 2025-04-16T19:00:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.973999
|
[
[
-1.03299961,
0.44246397,
0.32646982
],
[
-0.39677553,
0.57688868,
-0.82283254
],
[
-0.02469826,
-0.1111349,
-0.84900108
],
[
-0.16480879,
0.0027559,
-0.55166375
],
[
-1.09341064,
0.1995088,
2.22923201
],
[
-0.48320001,
0.13155479,
0.21462319
],
[
-1.90538007,
-0.0346929,
-0.91501983
],
[
0.23762218,
0.4488391,
0.85678188
],
[
-0.17337648,
2.56846954,
1.9676372
],
[
-1.03391416,
0.70458808,
1.05267612
],
[
0.28705304,
-0.02944304,
1.63338699
],
[
0.16093122,
0.01483222,
-0.41270865
],
[
1.08128994,
-0.08289397,
0.00185625
],
[
-1.11411898,
-0.06175162,
0.01162566
],
[
0.39241099,
-0.62890485,
0.08119791
],
[
-2.93441076,
-0.37463059,
0.04473325
],
[
1.36660349,
0.36354289,
-0.65798854
],
[
0.25095548,
-0.4648037,
-1.29787983
],
[
1.38838876,
-0.6702909,
-0.3061325
],
[
-0.08481027,
-0.09491521,
-1.22673914
],
[
0.34118889,
0.13958893,
-1.42009408
],
[
0.16635691,
-0.14410789,
-0.18401243
],
[
1.31934753,
0.67861759,
0.37564784
],
[
0.87614893,
-1.15494424,
1.35132951
],
[
0.59291705,
-0.13629683,
0.43465201
],
[
0.75731933,
0.27075043,
0.50235583
],
[
0.93396405,
-0.06465629,
-0.27286304
],
[
0.80902881,
-1.41892645,
-1.05718897
],
[
-0.67982583,
-0.52388662,
0.67776641
],
[
0.64013742,
-0.16675471,
-0.19618379
],
[
-0.47344372,
1.08619601,
-0.2211494
],
[
-0.70387207,
-0.26026737,
1.18239197
],
[
1.18163603,
0.41086857,
-1.58780107
],
[
0.25276698,
0.45694037,
0.30640467
],
[
-0.15684261,
0.59359808,
-0.20596712
],
[
0.80650275,
-0.65266716,
0.55018205
],
[
-0.31171217,
-0.45369533,
0.79684025
],
[
0.06670389,
0.19437971,
0.23428016
],
[
-0.28861972,
0.4929323,
0.05003941
],
[
-0.53480603,
0.66626985,
-0.26031655
],
[
0.27462376,
-0.17061996,
0.82476436
],
[
0.26119541,
-0.13740578,
-0.27358205
],
[
0.59763396,
0.32076002,
-0.18025105
],
[
0.16421717,
-0.48355772,
0.71532782
],
[
1.51326316,
0.14368205,
-0.64485735
],
[
0.22966928,
-0.74233198,
-0.66609789
],
[
-0.24677103,
0.87492728,
-0.02650592
],
[
-1.01809636,
0.18725301,
0.18402182
],
[
0.06567329,
0.70256108,
0.58286527
],
[
0.38679956,
-0.37844219,
0.88855676
],
[
-0.11752275,
-0.5072604,
0.28743748
],
[
-0.18222643,
0.52561875,
-0.41995226
],
[
0.51681261,
0.81094707,
-0.82200381
],
[
-1.02812996,
0.06706331,
-0.15567131
],
[
-0.22328225,
-0.70628411,
-0.8628398
],
[
0.34187718,
-0.05853475,
-0.21442785
],
[
-0.40044437,
1.18060542,
1.20225909
],
[
0.45070194,
-0.5976528,
0.52363412
],
[
-0.45547135,
0.56500834,
-0.25666358
],
[
0.22413187,
0.05090812,
-0.16799328
],
[
-0.20356614,
-0.54048526,
-0.58800498
],
[
0.4350237,
1.20897401,
-0.13379191
],
[
-0.10405527,
-0.64520141,
-0.26658334
],
[
-0.00118158,
0.90807608,
0.21258494
],
[
0.92175906,
-0.02007149,
0.19243319
],
[
0.09661136,
0.45162903,
-0.29573163
],
[
0.42676811,
-0.81813271,
-0.07832852
],
[
-0.69694022,
0.11932557,
0.82813662
],
[
0.2868373,
-0.3992729,
0.392143
],
[
0.17466883,
-0.55018554,
-0.22926797
],
[
-0.08747456,
-1.38011523,
-1.25316874
],
[
-0.1213758,
-0.23184891,
-0.12771859
],
[
-0.07554299,
-0.33637958,
-0.17635266
],
[
-0.12457714,
-0.00832558,
-1.45118064
],
[
0.16418662,
-0.10759261,
-0.51051516
],
[
0.29756084,
-0.28173921,
0.08874135
],
[
0.44140543,
0.54387436,
0.41894529
],
[
0.44072331,
-0.18068224,
0.56594916
],
[
-0.44617826,
-0.39322968,
-1.01890821
],
[
-0.86287162,
0.74284098,
0.66215001
],
[
0.06647422,
0.46665758,
1.03246973
],
[
-0.9049378,
-0.14850077,
-0.11248328
],
[
-0.51210098,
0.43414264,
-0.16592473
],
[
-0.3217876,
0.20367084,
-0.03393166
],
[
0.59552665,
-0.14537728,
0.56346232
],
[
-0.03329669,
-0.43791552,
0.1164209
],
[
-0.19731559,
0.83030797,
-1.48898077
],
[
0.20649322,
-1.19108602,
-0.47327378
],
[
-0.27335498,
-0.10914962,
0.1249071
],
[
0.06479212,
-0.56645988,
-0.11829639
],
[
-0.5805975,
-0.69041403,
-0.95292945
],
[
0.17339982,
-0.77645949,
0.60678135
],
[
0.09402932,
-0.90215369,
-0.1983092
],
[
-0.38845321,
0.9165277,
0.41542821
],
[
0.35004064,
-0.45070525,
0.15471245
],
[
-1.07497054,
-0.1132682,
0.37056024
]
] |
[
[
0.024008140432603176,
-0.0031549540633516652,
0.004477936581310025
],
[
-0.0031549540633516652,
0.01911076446410221,
0.0037851271334691547
],
[
0.004477936581310025,
0.0037851271334691547,
0.02407310609784177
]
] | true
| null | null | null | null | null | 3.240168
| 1.043423
| null |
CO_6766996629201269324481559
|
6766996629201269324481559944003696481200729097244496612400679447909024653771588044415894188110301673440341452595033094952253240992399526831072672834500417
|
728767253681004971122458573210650374352719949243962030124858627596095370946837275120556619084409444125423873022132086728275995957462923810308078557831227
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02518729,
1.48593216,
8.66357716
],
[
1.04688293,
10.31116592,
6.51026997
],
[
1.97813023,
5.62260054,
4.10798072
],
[
2.20759284,
7.06664644,
0.96934768
],
[
10.85940279,
5.27821493,
10.12220906
],
[
9.27294024,
8.53823335,
4.79641172
],
[
7.59074899,
0.29937739,
7.93691595
],
[
5.85672889,
2.43663105,
6.10413536
],
[
9.70808156,
2.45082732,
0.173773
],
[
9.7435579,
0.58677026,
5.36185126
],
[
1.27719877,
9.97271779,
9.75114043
],
[
6.01004264,
6.43688292,
4.57452665
],
[
4.36506398,
10.46234349,
5.90638529
],
[
6.24726192,
2.77425462,
10.06728702
],
[
5.23251832,
6.45100384,
9.62330355
],
[
11.03965595,
6.02961161,
7.05550304
],
[
7.26769964,
4.94323783,
1.3234997
],
[
3.85610168,
1.06925936,
3.01208071
],
[
8.26993859,
7.96264456,
8.18207305
],
[
10.16136286,
5.98375389,
2.15343283
],
[
2.38707775,
2.11901694,
5.99278581
],
[
4.21686903,
9.65567083,
0.20874585
],
[
0.42777779,
2.7635593,
3.3016041
],
[
9.09999736,
10.68477917,
10.93617987
],
[
2.90923093,
7.61396868,
6.89093485
],
[
3.01263982,
1.222227,
11.0768145
],
[
2.84684034,
4.16641322,
8.61135835
],
[
3.77809115,
4.23672758,
0.74094472
],
[
7.29155911,
8.21151209,
0.33799575
],
[
7.40025686,
10.99712142,
2.37387089
],
[
3.55027993,
8.46341775,
3.63587163
],
[
8.63515437,
3.81350823,
4.85177334
],
[
0.96071637,
5.25246977,
8.74965252
],
[
7.72345168,
7.25246366,
4.98617501
],
[
5.90333413,
0.22854186,
6.58349796
],
[
10.66900708,
10.10266332,
5.35115843
],
[
3.8322864,
8.28258316,
1.64076078
],
[
0.21539879,
4.85771852,
3.18274465
],
[
10.09576181,
2.1952314,
4.21748649
],
[
3.68225334,
6.07499043,
8.1505318
],
[
9.89484196,
7.69839649,
6.56737748
],
[
7.86947861,
9.70525042,
7.40468105
],
[
1.31994109,
6.39134809,
5.98556413
],
[
8.26809164,
8.8002802,
10.00859825
],
[
9.33805026,
0.96826695,
7.42599216
],
[
1.63933711,
8.83203739,
7.99774068
],
[
3.46340675,
5.99478933,
11.06594663
],
[
2.85447929,
0.1410724,
6.64772462
],
[
9.74727297,
4.61586954,
0.47166564
],
[
1.78732008,
3.76341168,
4.82694474
],
[
2.70293283,
3.32011149,
10.39418536
],
[
4.95989737,
1.46694066,
10.67902772
],
[
8.64215875,
0.75975449,
1.23702962
],
[
5.68589908,
3.80995982,
1.06301349
],
[
8.55097603,
9.56864832,
1.31283621
],
[
10.85834019,
9.80242217,
10.67610776
],
[
2.79875716,
5.09586184,
2.17258091
],
[
2.17262962,
8.65429814,
11.03689777
],
[
6.65387124,
4.29552093,
5.36580709
],
[
10.19946097,
7.46126162,
3.53415991
],
[
8.46803873,
10.65184394,
4.23286092
],
[
1.213485,
0.71503165,
10.12777606
],
[
3.31954921,
10.76908395,
10.08637482
],
[
9.77632806,
6.1916856,
8.74549095
],
[
9.82904095,
4.79131444,
6.09345726
],
[
8.40875731,
6.79438158,
1.46489137
],
[
6.07986293,
9.89764761,
1.08971226
],
[
6.238322,
5.87203092,
2.76568982
],
[
5.40804513,
8.39287736,
4.17345159
],
[
2.35820065,
9.07514656,
5.44457307
],
[
10.03602902,
1.05576054,
10.25142769
],
[
6.65213702,
6.19580967,
11.14616098
],
[
4.43534175,
8.85253379,
7.0595291
],
[
0.16928004,
10.83107019,
8.26427188
],
[
5.00364031,
4.33121094,
9.74581565
],
[
1.88590089,
1.46746352,
3.8386851
],
[
1.50360512,
2.67239992,
7.785978
],
[
0.25715407,
6.45219243,
0.46165723
],
[
3.45432487,
11.22908242,
1.34840217
],
[
5.89508463,
0.80471298,
2.67647164
],
[
4.33553543,
1.76804342,
4.87664998
],
[
6.76284362,
6.81223786,
8.3294577
],
[
7.58757558,
0.064567,
9.82902384
],
[
3.77149916,
6.5326029,
4.901057
],
[
0.38133728,
1.01005566,
6.07758002
],
[
1.81986909,
7.41278168,
3.00829335
],
[
8.74457858,
4.48523494,
3.03944905
],
[
10.68620885,
3.34695777,
9.7752803
],
[
3.2654941,
2.40852912,
1.50747836
],
[
7.8252895,
3.24468285,
11.17094052
],
[
11.29055373,
2.51506112,
1.48442045
],
[
3.79242949,
10.53755698,
3.90086496
],
[
7.83312457,
2.05973495,
5.50285398
],
[
5.38326763,
8.25169665,
10.45742193
],
[
6.56221154,
2.31375799,
8.09690462
],
[
3.99799763,
3.21537466,
7.02586062
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4050"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3806957661097845962711270
|
3806957661097845962711270575867872229169762410416853743211153518487228284487945028494361921400774340188952117044074924127326442780761937401608204474389072
| 2025-04-16T17:25:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.60963
|
[
[
0.59374754,
-0.47332976,
0.01703352
],
[
-0.03408477,
0.22170857,
0.74413854
],
[
-0.70854337,
0.43060152,
-0.53997661
],
[
0.62474703,
0.42864774,
1.56956026
],
[
0.11674618,
0.33474804,
-0.84801807
],
[
1.32809028,
0.09323922,
0.35715964
],
[
-0.1846449,
-0.065587,
-0.31124035
],
[
0.16041107,
0.8055483,
-0.04060989
],
[
-0.80634858,
0.03799807,
1.74407812
],
[
-0.39472816,
-0.23375673,
1.29806803
],
[
-0.71512871,
0.24712641,
-0.49743403
],
[
-0.36522569,
-0.7793595,
0.30079336
],
[
0.10953336,
-1.68110132,
-0.65922708
],
[
-0.5143342,
-0.8533307,
-1.17996385
],
[
1.14644532,
0.12377693,
1.39476508
],
[
0.39211338,
0.32982721,
-0.66107905
],
[
0.48516685,
0.9311313,
-0.08558908
],
[
-0.01025216,
-1.16707822,
0.46965963
],
[
0.32208098,
0.16599354,
-0.1034505
],
[
-1.04970847,
1.63687185,
-0.20849958
],
[
0.75532642,
-0.2908038,
0.3561843
],
[
-0.01368152,
-0.22567657,
0.25807022
],
[
0.18490318,
0.34337559,
0.30292815
],
[
-0.22223765,
-0.52081783,
0.47534241
],
[
-0.15745738,
0.11292406,
0.07610443
],
[
-0.50550322,
1.08761558,
-0.68019798
],
[
-0.8123075,
-0.9808799,
0.0215874
],
[
-1.52908561,
0.87014536,
-0.69336095
],
[
-0.30207139,
-0.64573859,
-0.8235358
],
[
0.16283612,
0.9749703,
0.14510885
],
[
-0.0007294,
0.27845878,
1.14572115
],
[
-0.79920916,
0.52775125,
-0.06745294
],
[
-0.31652162,
0.02476807,
0.16988453
],
[
-1.14314354,
-0.16634668,
0.14990726
],
[
-0.56635616,
0.11040322,
-0.74773531
],
[
-0.14298619,
0.36550253,
-0.15314602
],
[
0.03588091,
-1.04210242,
-0.74879703
],
[
0.78783361,
-1.36788826,
-0.09229625
],
[
-0.25757459,
0.4013062,
-0.37583053
],
[
0.33586139,
0.40794287,
0.53904117
],
[
0.05781639,
0.49978393,
-0.22884986
],
[
0.43643628,
0.207602,
-0.21053069
],
[
0.4661271,
0.2583975,
0.52142609
],
[
0.06814269,
-0.05660153,
1.18921915
],
[
0.0412105,
-0.33263743,
-0.65803776
],
[
0.04420949,
0.24248185,
0.24383627
],
[
0.18401882,
-0.43850732,
-0.14859279
],
[
-0.93356383,
0.51439795,
-0.00999911
],
[
-0.1948682,
-0.85882625,
-0.41351906
],
[
0.46365362,
-0.83742912,
0.44084513
],
[
-0.41888863,
-0.10126108,
0.46962441
],
[
0.15073961,
0.06050402,
0.17507699
],
[
-0.46170088,
-0.66350502,
-0.2954907
],
[
0.57836494,
-0.81369057,
0.35772058
],
[
-0.25987518,
-0.31761092,
0.41809963
],
[
0.62568936,
-0.05948896,
0.28941556
],
[
-0.2404643,
0.04096617,
-0.32193155
],
[
-0.34465144,
0.44074584,
-0.64859212
],
[
0.41912644,
0.48267305,
0.32633967
],
[
0.23340085,
0.31012063,
-0.60077695
],
[
-0.26349126,
0.65054436,
-0.69281129
],
[
0.23018308,
0.05841257,
0.75326014
],
[
0.47472711,
0.49869914,
0.32673106
],
[
0.36770687,
0.0035083,
0.26788065
],
[
-1.06636633,
-1.45810099,
-0.1383149
],
[
0.26549532,
0.27054599,
0.25528114
],
[
-0.00913712,
-0.1493024,
-0.47673599
],
[
0.2765152,
-0.14971829,
-0.87009512
],
[
-0.01359418,
0.28685978,
-0.13044268
],
[
-0.38855796,
-0.86613223,
0.59013707
],
[
-0.00474463,
0.74063746,
-0.19780709
],
[
-0.12993199,
1.03154375,
0.14942202
],
[
0.44856163,
1.30980491,
-0.84284801
],
[
0.41257112,
-0.42985716,
-0.32104622
],
[
-0.55322617,
-0.33323974,
-0.36829782
],
[
-0.29983118,
0.45493883,
0.28474651
],
[
0.76318789,
0.17021232,
-0.3095865
],
[
0.60985208,
-0.12812174,
-0.00304116
],
[
0.60256283,
-0.54942832,
-0.48074268
],
[
0.18547714,
-0.29298297,
-0.24217554
],
[
-0.14143096,
-0.13770147,
-0.0844627
],
[
-1.50182291,
-0.39187398,
0.10740855
],
[
0.11343351,
-0.11613813,
0.50422601
],
[
0.42641588,
0.09149267,
0.44064686
],
[
-0.5815909,
0.28686794,
-0.61608916
],
[
0.22559486,
-0.22526344,
-0.7283577
],
[
0.07730015,
0.09963552,
0.17854758
],
[
0.24881512,
-0.0629047,
-1.21165462
],
[
-0.26287993,
0.17917718,
-0.20302595
],
[
0.06954591,
0.34759248,
0.73543482
],
[
0.38054082,
-0.08459954,
0.62493776
],
[
1.12690552,
0.39295932,
-0.08317108
],
[
1.21759391,
-0.83113388,
-0.12224756
],
[
0.26094426,
-0.73322595,
0.207809
],
[
0.28762991,
0.48056083,
0.01018711
],
[
-0.70917147,
0.07014445,
-0.14957361
]
] |
[
[
0.05446224745585802,
-0.0007363025803053835,
-0.0057724028049929215
],
[
-0.0007363025803053835,
0.044166454198206216,
0.003903895462459616
],
[
-0.0057724028049929215,
0.003903895462459616,
0.039864013574301686
]
] | true
| null | null | null | null | null | 1.955686
| 0.893016
| null |
CO_3420832713238659674275284
|
3420832713238659674275284539822392498553496985260057267461176891284846315046641889517883233675699872386497311705695290649100994136874152196529519879694372
|
7995938991872263902265846539955628291130097203902299589637092289460245154276195371507965871821916004151590148855884428298535674146005573996988706590042497
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2453418,
1.45802339,
8.33634494
],
[
1.070618,
10.25018586,
6.33109471
],
[
2.05081905,
5.66536484,
4.03022884
],
[
2.20177942,
7.10642982,
0.75356414
],
[
11.27824315,
5.10581768,
10.25909972
],
[
9.12453751,
8.41964512,
4.79950468
],
[
7.54173384,
0.39813142,
8.49785755
],
[
5.91486909,
2.50666082,
6.38949446
],
[
9.76512019,
2.37059948,
11.25937186
],
[
9.69766404,
0.62289011,
5.34166381
],
[
1.37712666,
9.67447313,
9.61419471
],
[
5.78288072,
6.5199641,
4.39547941
],
[
4.51867774,
10.68366434,
6.13258012
],
[
5.93352852,
2.62853971,
10.32334349
],
[
5.15735626,
6.50868576,
9.57547359
],
[
10.91947966,
6.06903879,
7.08299419
],
[
7.17780441,
4.77112042,
1.30024988
],
[
4.0893078,
1.29721933,
3.09095172
],
[
8.45150869,
7.90603589,
8.44549531
],
[
10.20093449,
5.68437469,
2.14968955
],
[
2.35128645,
2.16180832,
5.97851522
],
[
4.64646488,
10.12927122,
0.06453913
],
[
0.81545226,
2.62105088,
3.06715422
],
[
9.44990273,
10.39679784,
11.19029298
],
[
2.91606559,
7.54075882,
6.57624376
],
[
2.29658862,
1.16450067,
0.16255935
],
[
2.91791718,
4.3408286,
8.5452443
],
[
3.61596856,
4.20360745,
0.60557097
],
[
7.29403858,
8.08960431,
0.57275198
],
[
7.56671232,
10.99938053,
2.4252555
],
[
3.32210538,
9.00464435,
3.18455364
],
[
8.61750837,
3.78285998,
4.8348181
],
[
1.00916527,
5.30472075,
8.3477138
],
[
7.42518074,
7.53852984,
4.84674223
],
[
6.08852097,
0.36650928,
6.94234733
],
[
10.62531534,
10.01928077,
5.40646703
],
[
3.31891237,
8.96694266,
1.19186686
],
[
0.24222105,
4.76325443,
3.16386973
],
[
10.45196029,
2.04952906,
4.18005184
],
[
3.62584283,
6.17559888,
8.00988165
],
[
9.57258738,
7.64195901,
6.70512839
],
[
7.79404351,
9.80632565,
8.1136012
],
[
1.10292965,
6.48818482,
5.71376525
],
[
8.45299672,
8.71740306,
10.34230043
],
[
9.33139087,
1.09128956,
7.36012453
],
[
1.55966748,
8.66156741,
7.64468445
],
[
3.82288219,
6.29870069,
11.25671939
],
[
2.91930426,
0.13877941,
6.80033435
],
[
9.97791578,
4.39787323,
0.49711385
],
[
1.90040419,
3.72910965,
4.70696355
],
[
2.03161886,
4.38696672,
10.48595257
],
[
3.77343278,
2.23946004,
10.71514316
],
[
8.99208848,
0.68600353,
1.28439247
],
[
5.50315682,
3.74367435,
0.79619667
],
[
8.63926609,
9.42745776,
1.45875064
],
[
11.2286886,
9.83868931,
10.95373818
],
[
2.84317965,
5.29224805,
2.12499339
],
[
1.81303409,
7.89929198,
10.36491603
],
[
6.6829142,
4.23573115,
5.41653459
],
[
9.94815883,
7.09506243,
3.67881924
],
[
8.42518244,
10.4691283,
4.24545587
],
[
0.97611788,
0.97892047,
9.965998
],
[
2.96323607,
10.65009092,
10.3398818
],
[
9.99440697,
6.31695089,
9.00190089
],
[
9.95013074,
4.84347547,
5.96235622
],
[
8.30749152,
6.56284702,
1.41834832
],
[
6.18179003,
9.7835792,
1.46431753
],
[
6.09141091,
5.43595434,
2.86825976
],
[
4.95122437,
8.01579489,
3.47418081
],
[
2.40644697,
9.22179083,
5.13902188
],
[
9.21406827,
0.63075792,
9.94193732
],
[
6.56545066,
6.04503668,
11.09470375
],
[
4.41776713,
8.76452108,
6.95067319
],
[
0.17897836,
10.69880459,
8.20827535
],
[
4.82104465,
4.45150449,
9.66417615
],
[
2.01211209,
1.24777479,
3.95876826
],
[
1.44310861,
2.76406641,
7.75294409
],
[
0.19802877,
6.34267781,
0.6335672
],
[
3.43162441,
0.14186898,
1.51798391
],
[
6.05711172,
1.01431013,
2.69434231
],
[
4.44520877,
1.84634625,
5.09531077
],
[
6.89164056,
6.86728735,
8.46424605
],
[
6.14976388,
0.51964913,
10.13434369
],
[
3.73301257,
6.24867664,
5.04673974
],
[
0.49134134,
0.95737189,
6.27330176
],
[
1.90482668,
7.55256874,
2.98234653
],
[
8.65409489,
4.26447513,
2.86147019
],
[
10.63684509,
3.15664612,
9.69713744
],
[
2.87095585,
2.62736495,
1.89070666
],
[
7.77037313,
2.99252511,
11.07866711
],
[
0.28102555,
2.04824089,
1.12076724
],
[
4.07205176,
10.7379909,
4.11099744
],
[
7.82834667,
2.01977868,
5.34790266
],
[
5.42665641,
8.56573141,
10.49296964
],
[
6.59337359,
2.41580994,
8.36151082
],
[
4.02813061,
3.19726324,
7.18594752
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1097"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3797570913498737472798269
|
3797570913498737472798269128279939378704905224680940761834081825604426651972664393182260586952759022817201055098608165585826652504239404315922745033066
| 2025-04-16T15:43:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.412029
|
[
[
-0.41133005,
0.54945437,
-0.68056167
],
[
0.39779909,
-0.76002167,
-1.57287122
],
[
-0.65844045,
-1.28945555,
0.18534221
],
[
-1.08440498,
-1.53286935,
-2.16358064
],
[
-0.13292846,
-0.54907419,
0.74212907
],
[
0.26462925,
-1.4320919,
0.35037227
],
[
-0.29731794,
-0.11271555,
-2.14038026
],
[
0.18573846,
-1.02256457,
0.14312392
],
[
0.44516694,
0.25894141,
1.19124326
],
[
0.09348404,
0.06390981,
-0.19569134
],
[
-0.13113288,
0.79323092,
-1.13442632
],
[
0.15327566,
0.58786422,
-0.78343941
],
[
-0.21478352,
-0.70139534,
0.16304816
],
[
-0.00893198,
-0.13031638,
0.73974759
],
[
-1.20013819,
0.18852613,
0.00585964
],
[
0.73864919,
0.45240293,
-1.47245672
],
[
-0.26472122,
0.2543242,
0.09637861
],
[
1.04881025,
0.0427047,
0.02407915
],
[
-0.80518658,
0.73109823,
-1.00119329
],
[
0.75363066,
0.36170413,
-0.13115723
],
[
-0.13786561,
0.32314928,
-0.71076775
],
[
-0.23049132,
1.40494846,
1.2978949
],
[
-0.67907606,
1.32684455,
-0.50132937
],
[
0.46574562,
-0.10908674,
1.77056098
],
[
1.42652616,
0.59508452,
-0.81197833
],
[
-0.12894539,
-0.37206136,
-0.61941724
],
[
0.00994863,
-0.87085442,
1.14137962
],
[
-0.8483874,
-0.21468048,
0.55789544
],
[
0.73666996,
-1.13343075,
0.19017485
],
[
0.30090156,
0.9103887,
-0.26878168
],
[
0.63461554,
1.13505606,
0.85681895
],
[
0.75579683,
-1.14975936,
-1.14453209
],
[
0.11204816,
0.32691064,
0.43892021
],
[
-0.21043491,
-0.02259051,
-0.38191186
],
[
1.0999104,
-0.08738969,
-0.10425732
],
[
-0.07936417,
0.10091792,
-0.28350426
],
[
0.85647154,
0.37625936,
-0.4677787
],
[
0.45927783,
0.1323493,
0.17450612
],
[
-0.25240464,
-0.37789397,
0.06087098
],
[
0.24104465,
-0.23434945,
0.10954651
],
[
0.21790276,
-0.30647959,
-0.54721117
],
[
-0.7553004,
1.56668418,
-0.10259516
],
[
-0.36920491,
0.63246893,
0.19361054
],
[
-0.70200978,
-0.4361348,
-0.07228768
],
[
-0.39241566,
0.48530306,
-0.013685
],
[
-0.23773006,
1.09761408,
1.06900534
],
[
0.26033345,
0.53447293,
1.240914
],
[
-0.54544481,
1.04690174,
0.68404523
],
[
-0.51914588,
-0.22902976,
-0.19525728
],
[
0.22493069,
-1.07663359,
-0.70586628
],
[
-0.31926235,
-0.39805584,
-0.90398032
],
[
0.53124023,
0.3724116,
-0.48041592
],
[
-1.06980634,
0.88587876,
-0.08624789
],
[
0.05549223,
0.16719563,
-0.59789388
],
[
-0.41271917,
-1.05032615,
-0.02009589
],
[
0.79869337,
-0.06914732,
0.06790166
],
[
0.2545909,
0.01520539,
-0.52482502
],
[
0.24876613,
-0.57045255,
0.5467432
],
[
-1.14937916,
0.14882973,
0.41493627
],
[
0.12330474,
0.45678743,
0.45273844
],
[
-0.08776917,
-0.14843235,
0.81560225
],
[
0.95950007,
-0.86638904,
1.09910383
],
[
-0.6813597,
-0.54313439,
-0.02749384
],
[
-0.35720832,
-0.87014088,
1.96103476
],
[
0.35553033,
0.29683596,
0.70515469
],
[
-1.642604,
0.34610142,
-0.59834612
],
[
0.07177182,
-0.03674779,
-0.05087771
],
[
0.41571384,
0.41721138,
0.69711817
],
[
-0.0834922,
0.12746135,
-0.09634277
],
[
-0.49911943,
0.08429029,
-0.25261305
],
[
0.00687128,
0.23930163,
-0.59351927
],
[
0.57809848,
-0.36895381,
0.6615012
],
[
-1.18041148,
-0.45143404,
-0.37968968
],
[
-0.01771934,
0.13301629,
0.71516458
],
[
0.41244052,
0.95198505,
-0.2528003
],
[
0.3557935,
-0.4925058,
-0.50396168
],
[
0.21182748,
-0.00430402,
0.34137636
],
[
0.68878362,
-0.06620963,
0.40180083
],
[
-0.08949268,
0.27241232,
-0.09039913
],
[
0.27652155,
-1.27677614,
-0.37338905
],
[
0.64835064,
0.66003454,
0.36558772
],
[
0.55384716,
-0.26055116,
-0.1398902
],
[
-0.26479769,
0.3722442,
0.85263129
],
[
0.52601327,
-0.1168373,
-0.28238376
],
[
0.00159721,
-0.50736376,
0.33527819
],
[
-0.30475266,
0.55128498,
0.91441689
],
[
-0.72807003,
0.1958982,
0.71820459
],
[
-0.099113,
-0.76020626,
-0.42360582
],
[
-0.30486694,
0.25166542,
0.20931142
],
[
0.5135118,
0.08575948,
-0.02728343
],
[
-0.23776765,
-0.13968963,
-0.57554445
],
[
0.0385084,
-0.76917773,
0.23445282
],
[
-0.90713914,
0.33041575,
0.00866627
],
[
0.48089494,
0.18955234,
-0.75272972
],
[
0.56381562,
-0.3013003,
-0.50089554
],
[
0.17665748,
0.42699735,
0.85109868
]
] |
[
[
0.022601941745922147,
-0.004642047227156743,
0.004993741954619838
],
[
-0.004642047227156743,
0.024123942871355122,
0.002681954339000676
],
[
0.004993741954619838,
0.002681954339000676,
0.019636046757623492
]
] | true
| null | null | null | null | null | 2.864735
| 1.015707
| null |
CO_4991348451106795678558985
|
4991348451106795678558985593478993267163780130193239423175714179495275606319575894864779116772617404385918426765459502783415128278624938050017019466611603
|
11859303291113056814293438523131418892396750310735129657808831451241226633997254029165452349566162667553431049999392593022163394938296115050841177523238411
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.13902549,
1.62812675,
8.90139826
],
[
1.0120594,
10.42740508,
6.43106553
],
[
1.96144871,
5.65298866,
4.13967683
],
[
2.31445804,
7.0311718,
1.12728944
],
[
11.03203694,
5.4444983,
10.21576736
],
[
9.10372354,
8.69110672,
4.85515997
],
[
7.51379018,
0.06951122,
7.83806063
],
[
5.79093388,
2.53303715,
6.13163241
],
[
9.72355456,
2.57439737,
0.20757958
],
[
9.68661716,
0.70874896,
5.37183294
],
[
1.35603319,
9.86496095,
9.77003903
],
[
5.94139882,
6.44613837,
4.6182807
],
[
4.50909554,
10.2117098,
5.92048265
],
[
6.21611086,
2.73704169,
9.97954905
],
[
5.34466909,
6.35666732,
9.55284337
],
[
10.8740502,
5.95219509,
7.03198277
],
[
7.36880399,
5.00474947,
1.22761578
],
[
3.88841447,
0.98044792,
2.95105963
],
[
8.44175338,
7.76918534,
8.2917584
],
[
10.14901138,
6.03508786,
2.17550076
],
[
2.4840587,
2.05255258,
5.90848273
],
[
4.14191929,
9.50752857,
0.09672661
],
[
0.4950137,
2.77829576,
3.47341176
],
[
9.11391753,
10.67054665,
10.73391872
],
[
2.71791299,
7.53752899,
7.03731582
],
[
3.07846145,
1.2600345,
11.15033071
],
[
2.86598558,
4.19445725,
8.49599304
],
[
3.83027212,
4.25054669,
0.64863788
],
[
7.24293267,
8.26211111,
0.37704112
],
[
7.39441364,
11.09146191,
2.22116066
],
[
3.37036655,
8.4637778,
3.743172
],
[
8.50880699,
3.88494955,
4.80334404
],
[
0.97202621,
5.23528363,
8.51104152
],
[
7.59534403,
7.36085891,
5.12326983
],
[
5.75727492,
0.261461,
6.65889691
],
[
10.54917,
10.08023511,
5.51384512
],
[
3.70186094,
8.28852324,
1.78145738
],
[
0.19405652,
4.84989796,
3.20569299
],
[
10.0622141,
2.46655002,
4.33472084
],
[
3.65397886,
6.07086783,
8.09637655
],
[
9.82431109,
7.64077235,
6.65609852
],
[
8.07354082,
9.45536618,
7.32806768
],
[
1.25186861,
6.35774917,
5.9906886
],
[
8.41988202,
8.66563415,
10.09331451
],
[
9.375979,
0.67634543,
7.33031456
],
[
1.39617639,
8.58874955,
8.01093632
],
[
3.36100879,
5.94689716,
10.88942803
],
[
2.86130761,
11.32158209,
6.33336707
],
[
9.7567208,
4.79923787,
0.41386261
],
[
1.75036547,
3.87762907,
5.10260009
],
[
2.7793945,
3.33103646,
10.42042381
],
[
4.97348886,
1.45706956,
10.67330879
],
[
8.87071749,
0.74198817,
1.08745791
],
[
5.67864387,
3.94516702,
1.10991625
],
[
8.51204906,
9.70905205,
1.08961687
],
[
10.85861199,
9.81198748,
10.41939021
],
[
2.8599876,
5.23150727,
2.19769659
],
[
2.25893531,
8.59986237,
11.01716396
],
[
6.60181229,
4.37183883,
5.28607718
],
[
9.97151753,
7.50588227,
3.56161878
],
[
8.46130581,
10.61286722,
3.92540239
],
[
1.21127619,
0.9714612,
10.29646515
],
[
3.33155479,
10.75200374,
10.0295569
],
[
9.98116,
6.43092618,
8.78049405
],
[
9.6928432,
4.71094963,
6.07131455
],
[
8.50739567,
6.90649587,
1.39673573
],
[
6.02946886,
9.77653403,
1.20624157
],
[
6.16130971,
5.97335223,
2.74789359
],
[
5.20069837,
8.47929986,
4.62726197
],
[
2.36812012,
8.94359563,
5.51089978
],
[
9.86032898,
1.15409583,
10.1004595
],
[
6.76104483,
6.1461331,
10.95201779
],
[
4.37856563,
8.83170668,
7.31909037
],
[
0.57925729,
11.07683908,
8.17551607
],
[
4.9821247,
4.22890419,
9.58185881
],
[
2.06906642,
1.61613023,
3.84738506
],
[
1.5694655,
2.64960339,
7.76266008
],
[
0.30159129,
6.52894934,
0.51436616
],
[
3.42316735,
11.13668902,
1.27246846
],
[
5.93789459,
1.09053252,
2.72534631
],
[
4.35882933,
1.77175543,
4.89351311
],
[
6.6911611,
6.85326805,
8.23043618
],
[
7.44493234,
11.11618254,
9.67975485
],
[
3.67493332,
6.52182645,
4.8655196
],
[
0.41578648,
1.03867626,
5.73915307
],
[
1.67982791,
7.36614358,
3.01229291
],
[
8.76213338,
4.53816751,
2.81784858
],
[
10.96366684,
3.4481216,
10.00227217
],
[
3.3517726,
2.39869496,
1.49680819
],
[
7.77475733,
3.20209756,
11.17883835
],
[
11.15735209,
2.46602806,
1.67607805
],
[
3.76050973,
10.49798195,
3.88363102
],
[
7.88954687,
2.02333809,
5.48405475
],
[
5.30425647,
8.11447041,
10.63181669
],
[
6.55624824,
2.25523814,
8.09070214
],
[
3.9686457,
3.20880296,
6.93906584
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5738"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3820214421772882967858715
|
382021442177288296785871506109916059546110037734374538547255297209888911451208637374567292932242689297016212893663664699755598328319796967919094269069800
| 2025-04-16T15:43:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.705789
|
[
[
-1.51074283,
-1.44379432,
1.2405864
],
[
-0.3464465,
-0.53165381,
1.25065495
],
[
-0.4012029,
0.87534544,
0.04844614
],
[
0.02936944,
0.27722989,
-1.01854049
],
[
0.54486555,
0.24722127,
0.7791859
],
[
0.69802685,
-0.53519689,
-0.91389975
],
[
-0.45166988,
-0.00612499,
0.22028203
],
[
-0.08346327,
-0.42588013,
-0.04325754
],
[
-0.26777648,
-0.6151047,
-0.89711603
],
[
0.57460304,
-0.54725285,
-0.49627898
],
[
-0.08346977,
0.41704335,
-1.36095545
],
[
-0.10352859,
0.46109356,
-1.02914784
],
[
0.50994981,
1.19275198,
-0.74289503
],
[
-2.1312801,
1.05823504,
-0.40934389
],
[
-1.41256594,
0.4559141,
0.55600552
],
[
0.92789996,
-0.64275752,
-0.15328528
],
[
-1.20847585,
0.11734182,
0.25227871
],
[
0.20498133,
-0.03201267,
-0.09365758
],
[
-0.98547738,
0.96168982,
0.85995228
],
[
0.08114131,
1.17149915,
0.32602335
],
[
0.51158241,
-0.49444961,
0.49171911
],
[
-0.68785269,
0.14606255,
-0.48203142
],
[
0.43164109,
0.22677408,
0.07490852
],
[
-0.48553199,
-0.14724585,
-0.28947063
],
[
0.25920728,
-1.31946672,
0.60714173
],
[
0.4348289,
-1.37035315,
0.48028983
],
[
1.14850425,
0.63705553,
-0.5799007
],
[
0.96603368,
0.83797772,
0.52801264
],
[
-0.31498552,
0.78745185,
0.13001118
],
[
0.45358745,
0.07714563,
-0.0199921
],
[
-1.73131405,
0.86747531,
-0.35234473
],
[
-0.44754275,
-0.3837041,
0.00145845
],
[
-0.70880615,
0.17209401,
-1.16005923
],
[
0.68805713,
-0.90667208,
0.12593496
],
[
-0.95128638,
-0.58094572,
0.08512966
],
[
-0.57738784,
0.22466531,
-0.24262639
],
[
-0.70593935,
-1.02130161,
0.42647651
],
[
-0.3262283,
-0.3541152,
0.01162332
],
[
-0.67454858,
-0.48990918,
0.72448638
],
[
0.89154978,
0.09411586,
-0.37274909
],
[
0.56011303,
-0.22893178,
-0.80444298
],
[
0.30560731,
-0.42308369,
0.40423226
],
[
-0.58091199,
-0.40204083,
-0.10334221
],
[
-0.3757052,
-0.51801598,
0.39024812
],
[
1.20624229,
0.12508036,
-0.54774018
],
[
-0.35499268,
0.37516618,
-0.13681524
],
[
-0.68990607,
-0.17311778,
1.22453794
],
[
0.54747717,
-0.04932824,
0.27522838
],
[
-0.30308574,
0.06699636,
0.21602393
],
[
-0.1654888,
-0.27282395,
-0.27453331
],
[
0.98331282,
-0.54689921,
0.9933584
],
[
0.51789041,
0.08874936,
-0.51218734
],
[
-0.24579972,
-0.03488566,
0.18263465
],
[
0.17354603,
0.55385644,
-0.11997173
],
[
-0.7388996,
0.05241055,
-1.11567069
],
[
0.80114184,
-0.25730631,
0.42048405
],
[
0.39033757,
-0.54288471,
0.16939927
],
[
-0.3221917,
1.01235956,
-0.29149482
],
[
0.25009063,
0.75509631,
-0.05823477
],
[
-0.80132405,
-0.20518041,
0.53417473
],
[
-0.14294005,
0.71481419,
0.47610595
],
[
0.04214827,
-0.15676774,
-0.42671613
],
[
-1.25812354,
-0.62381973,
1.21685658
],
[
-0.56258087,
-0.02478737,
-0.17757381
],
[
0.30003763,
1.22918033,
0.61765882
],
[
0.68894142,
0.34887648,
0.05340069
],
[
1.39487335,
0.42248567,
0.6046514
],
[
-0.14641935,
0.0597998,
0.40368783
],
[
0.5092093,
-0.76351648,
0.589875
],
[
0.23428448,
0.42033647,
-0.66673443
],
[
-0.18010381,
0.40335913,
-0.66369882
],
[
0.73337716,
-0.31153993,
1.04328716
],
[
0.11392123,
-0.8686155,
-0.08439066
],
[
0.74036168,
0.48993251,
-0.77916917
],
[
-0.1603269,
0.10605945,
-0.47554297
],
[
-0.40683728,
0.61786197,
-0.55848319
],
[
1.48270504,
0.00402701,
-0.36909011
],
[
-0.91896548,
-0.71911546,
0.19182481
],
[
0.17477065,
0.80959985,
-0.09915264
],
[
-0.10068568,
-0.22378975,
-0.34300017
],
[
0.07022301,
-0.37216091,
-0.24380541
],
[
1.3513393,
0.27838863,
-1.27525873
],
[
0.52996111,
-1.69452823,
-0.04199386
],
[
0.7360447,
-0.23468401,
-0.25610044
],
[
-0.70443267,
-0.16059886,
0.1957305
],
[
0.93336618,
0.54123481,
-0.08633356
],
[
0.62311547,
-0.02382548,
0.11952308
],
[
-0.49913515,
0.13295808,
-0.18896002
],
[
-0.25266367,
-0.11101888,
0.237116
],
[
0.06215556,
0.57242419,
0.10650062
],
[
1.11094136,
-0.1094172,
1.16128307
],
[
0.05993856,
-0.52765588,
1.071305
],
[
0.83205434,
0.83240393,
-0.65178911
],
[
-0.15729497,
-0.67540087,
-0.19566019
],
[
-0.01544491,
0.75254831,
0.21735981
],
[
-1.14419356,
0.03441295,
-0.08509036
]
] |
[
[
0.04618399452305877,
-0.0002834720742418663,
-0.0026399229430074085
],
[
-0.0002834720742418663,
0.03368330181540994,
0.009570268708791786
],
[
-0.0026399229430074085,
0.009570268708791786,
0.033463988017269165
]
] | true
| null | null | null | null | null | 2.430214
| 1.012635
| null |
CO_2397617086335849095863302
|
2397617086335849095863302102660159961064806359495672205548259055346741631367220920962409605337427283021724651228405873993146370002325493964070696934217441
|
6400434067031669755048982712319957016448700557317155338334968045170181062942730850604258835796875284525052833776664918875623811207951465016154278224401380
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04816328,
1.57540389,
8.32486742
],
[
0.97572009,
10.41412503,
6.40604365
],
[
2.04188615,
5.61182852,
3.95947998
],
[
2.32348328,
7.11562477,
1.07431302
],
[
11.18460623,
5.07919165,
10.10573136
],
[
9.12809646,
8.57420422,
4.76205904
],
[
7.62904955,
0.43637647,
8.41733287
],
[
5.90911549,
2.62596156,
6.4185713
],
[
9.70063,
2.34072629,
0.04751297
],
[
9.59641365,
0.7614648,
5.47365399
],
[
1.53219955,
9.98146749,
9.81306345
],
[
5.95855969,
6.47773513,
4.53455837
],
[
4.5049444,
10.82166258,
6.10290689
],
[
6.15370781,
2.66584521,
10.26774848
],
[
5.19211227,
6.41041709,
9.58270422
],
[
10.79666733,
5.99883205,
6.96262813
],
[
7.25903366,
4.81280399,
1.25716575
],
[
3.93061489,
0.98869073,
3.04660196
],
[
8.41548333,
7.93562449,
8.30103922
],
[
10.26228639,
5.84757767,
1.97222584
],
[
2.43879987,
2.20945293,
5.88815978
],
[
4.28921637,
9.66129652,
0.13051745
],
[
0.68385896,
2.61433144,
3.00157685
],
[
9.49360591,
10.33058262,
0.04914725
],
[
2.74098052,
7.72612965,
6.77645528
],
[
2.52403446,
1.2999237,
0.0013898
],
[
2.71650099,
4.30783762,
8.55055061
],
[
3.59499688,
4.20010311,
0.37485463
],
[
7.2745999,
8.02396021,
0.34230766
],
[
7.34418204,
10.85944516,
2.3449734
],
[
3.60611287,
8.53853347,
3.7542651
],
[
8.62713985,
3.68058133,
4.67187922
],
[
0.90744063,
5.33923861,
8.36957349
],
[
7.3865021,
7.6974822,
5.14050559
],
[
6.13465524,
0.51093273,
6.86342534
],
[
10.49958701,
10.14534197,
5.51861724
],
[
3.61272366,
8.67398131,
1.76594009
],
[
0.36806857,
4.68970105,
2.96723041
],
[
10.31302544,
2.25059438,
4.10028115
],
[
3.39946219,
6.23921159,
8.1622793
],
[
9.62508524,
7.67629571,
6.68459823
],
[
7.89526002,
9.85184983,
7.83457974
],
[
1.18976908,
6.48382351,
5.93211538
],
[
8.54730447,
8.79850294,
10.2481641
],
[
9.29378786,
1.13837495,
7.44979849
],
[
1.78101292,
8.86757558,
8.04399901
],
[
3.71781794,
6.1951478,
11.09131621
],
[
2.73373222,
0.20419964,
6.64665613
],
[
10.105292,
4.41489916,
0.40397101
],
[
2.01860358,
3.78411904,
4.77983115
],
[
1.81146766,
4.20462009,
10.3667427
],
[
3.9542242,
2.32410516,
10.64812535
],
[
8.74941562,
0.54690791,
1.29979545
],
[
5.49559106,
3.68719031,
0.86408731
],
[
8.59125723,
9.23815455,
1.56525646
],
[
11.31811049,
9.90154555,
11.06882093
],
[
2.90654413,
5.35374576,
2.06589279
],
[
2.539945,
8.52737182,
10.86221297
],
[
6.70403317,
4.21736323,
5.36384164
],
[
10.06348664,
7.35985036,
3.43380614
],
[
8.35057315,
10.35314859,
4.05637926
],
[
1.06734727,
0.97591179,
10.04063425
],
[
3.39963803,
10.96045536,
10.04038818
],
[
9.98493739,
6.3354567,
8.89862003
],
[
9.85480378,
4.48975895,
5.9580715
],
[
8.4439435,
6.50131158,
1.16450259
],
[
6.0718518,
9.6908884,
1.13372655
],
[
6.28678755,
5.62907062,
2.82384429
],
[
5.44769878,
8.14640003,
3.56687852
],
[
2.04059515,
9.02671975,
5.35944679
],
[
9.30363891,
0.60536726,
10.12707522
],
[
6.54049687,
6.0742616,
11.02892222
],
[
4.38437701,
8.9993215,
6.64375622
],
[
0.17522159,
10.76370638,
8.28286424
],
[
4.73084896,
4.37181537,
9.66633806
],
[
1.99287666,
1.27130401,
3.9970737
],
[
1.41511906,
2.87373465,
7.68273815
],
[
0.45368168,
6.48482629,
0.44566353
],
[
3.34014656,
11.27140464,
1.35791491
],
[
5.90987989,
0.88114689,
2.78089045
],
[
4.39102587,
1.7572425,
5.10050809
],
[
6.73027297,
6.94163006,
8.46098915
],
[
6.42385212,
0.80991823,
10.05851625
],
[
3.70359629,
6.66422226,
4.91394301
],
[
0.37893157,
1.1196804,
6.17822983
],
[
1.6704467,
7.37083855,
3.03851108
],
[
8.69638493,
4.40537203,
2.78658865
],
[
10.65026392,
3.06184316,
9.63056851
],
[
2.67258278,
2.58439536,
1.66926401
],
[
7.81493735,
3.08577706,
0.00278526
],
[
11.19780867,
2.01003821,
1.27530458
],
[
4.06012854,
10.56164848,
4.05569608
],
[
7.86008527,
1.85990501,
5.34260779
],
[
5.49959164,
8.37868789,
10.45152875
],
[
6.82174868,
2.54597198,
8.25050818
],
[
4.09028384,
3.26257063,
7.14773453
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2464"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3826271255387681272778455
|
3826271255387681272778455308333140326748002336086816305237644651943228588392722587568083908739748609298032261810610019011477279018182821260246584907485251
| 2025-04-16T18:10:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.818865
|
[
[
0.70129093,
0.16137907,
0.35045855
],
[
0.3072707,
-0.46041224,
0.92804512
],
[
-0.19420307,
-1.79918883,
-0.2043183
],
[
-0.34308057,
-0.7169519,
-1.56126502
],
[
-0.50368834,
-0.52407364,
0.78023396
],
[
1.30366727,
-1.76192258,
0.64152911
],
[
-0.08564173,
-0.04258751,
-0.86991835
],
[
0.56030814,
-0.95776297,
0.4212621
],
[
-0.48400854,
-0.35570237,
-0.19423554
],
[
0.04300855,
1.38413594,
-0.32274104
],
[
-0.53739959,
-0.6457608,
2.05693963
],
[
-0.5021855,
-0.95448675,
-0.32100051
],
[
0.78691089,
0.20979421,
-1.79382908
],
[
-0.1170368,
0.49474206,
0.11068587
],
[
-1.70606128,
0.04102999,
0.65281388
],
[
-0.72016613,
0.01344663,
0.0882559
],
[
-0.15653285,
0.567787,
0.19732111
],
[
0.57343914,
-0.74284867,
1.06098367
],
[
0.41972191,
0.53315711,
-0.3991725
],
[
-0.67743145,
-0.20995546,
0.08768516
],
[
0.45619492,
-0.02287282,
0.74031931
],
[
0.27523046,
-1.51128759,
0.64373543
],
[
0.08718431,
0.59062364,
1.43809835
],
[
-1.71759161,
1.36373777,
-0.03095597
],
[
1.36642944,
-0.42809107,
0.35581587
],
[
-1.01052793,
0.76633873,
0.55621874
],
[
0.18497768,
-0.98883068,
0.8868624
],
[
1.90111847,
1.52563936,
0.15007349
],
[
1.51110319,
-0.85443914,
0.37110845
],
[
-1.11056664,
1.05616213,
0.19481467
],
[
0.19078296,
0.90146841,
-1.19874824
],
[
1.23534662,
-0.18105027,
1.00092481
],
[
-0.45031555,
0.62756951,
-1.10019186
],
[
1.17207545,
-0.08746302,
-0.00619113
],
[
-0.41820822,
0.31958501,
-0.26449476
],
[
0.28043066,
0.09388707,
0.39612491
],
[
-0.27488243,
0.72971198,
0.16409984
],
[
0.94095225,
-0.60099925,
0.00633024
],
[
0.35703299,
-0.51056764,
0.45416716
],
[
0.48879582,
0.74043109,
-0.2899903
],
[
0.2618601,
-0.88216429,
-0.81964413
],
[
-0.00853655,
0.68747448,
-0.48505774
],
[
0.20441726,
-0.03647011,
0.24714965
],
[
0.38735956,
-0.04445271,
0.37482685
],
[
0.20638287,
0.20791108,
0.09698317
],
[
0.11072156,
-0.38448422,
-1.33259387
],
[
-0.24844672,
0.14557849,
0.41709619
],
[
-1.31146689,
0.07920105,
0.72961431
],
[
-0.53351299,
0.22350861,
-0.00740893
],
[
-0.54922742,
0.66019228,
-0.01890616
],
[
-0.45039819,
-0.78093634,
-0.46159307
],
[
0.5149938,
-0.02266234,
-0.00501347
],
[
0.63671291,
0.11979302,
-0.44660224
],
[
-0.06981241,
-0.36090574,
0.3263316
],
[
-0.22720634,
-0.52826959,
-0.10996101
],
[
1.57366437,
-0.71139646,
0.25627782
],
[
-0.62454097,
0.3579986,
0.78625676
],
[
1.14237499,
0.65320494,
0.2304952
],
[
0.58808593,
0.27302072,
-0.31583299
],
[
-0.3766394,
0.49542503,
0.11819554
],
[
0.1640351,
0.48824221,
0.43554326
],
[
0.16240626,
0.38618448,
-0.1076214
],
[
0.36405291,
-0.09577579,
-0.03762468
],
[
0.14548483,
-0.53045649,
-0.20760578
],
[
-0.7344258,
0.5216343,
-0.6665203
],
[
0.21269278,
-0.65925132,
-0.40969415
],
[
-0.90482054,
0.89556793,
0.11940121
],
[
-0.01361169,
0.16301316,
0.12543845
],
[
-0.05177481,
-0.22720133,
-0.33453007
],
[
-0.30112154,
0.34214538,
0.08819547
],
[
-0.56548498,
-0.08430303,
0.46603849
],
[
0.64572715,
0.63104549,
-0.10951863
],
[
-0.53110405,
-0.485795,
0.20744162
],
[
0.27275131,
0.88806673,
-3.05486459
],
[
0.16138638,
0.04588825,
-0.70112984
],
[
-0.3989335,
0.32858067,
0.28922983
],
[
-0.38483217,
-0.0223785,
-0.73805158
],
[
0.07596692,
0.88711278,
-0.32276921
],
[
0.29298744,
-0.04719881,
-0.27912017
],
[
-0.60319588,
-0.0876894,
-0.1326826
],
[
-0.74601907,
0.75417033,
0.21093058
],
[
-0.25534022,
-0.82107674,
-0.36522039
],
[
-0.176665,
0.5120989,
1.17395185
],
[
0.11285644,
0.41333352,
-0.06272923
],
[
-0.33592834,
-0.9980281,
-0.48212129
],
[
-0.16490711,
0.4853662,
0.42321968
],
[
-0.07983424,
-0.14416746,
-0.08039513
],
[
0.39294804,
0.42715307,
0.30218818
],
[
0.00089545,
-0.09408507,
-0.21520797
],
[
0.12096037,
0.47240326,
0.50705627
],
[
-0.53238883,
-0.37504198,
-1.10350764
],
[
-0.27000329,
-1.25637565,
0.28593771
],
[
-0.46273951,
0.29951811,
-0.67302507
],
[
-0.70140954,
-0.19837359,
-0.03975181
],
[
0.06721188,
-0.51650769,
-0.04487681
],
[
-0.35473067,
-0.28538237,
-0.24295998
]
] |
[
[
0.02248047515636299,
-0.0036426046318700596,
-0.0010891121910945813
],
[
-0.0036426046318700596,
0.027327457423600425,
0.005360385389790354
],
[
-0.0010891121910945813,
0.005360385389790354,
0.022585428335567436
]
] | true
| null | null | null | null | null | 3.193001
| 1.011013
| null |
CO_2473633796143721320739991
|
2473633796143721320739991645754099926235602337780691527538691976394515324936723705240629235413370135101092760707617952897350669483777706682807575320301201
|
1373632057485337099727580579739229007452104885594489325605307548534713004810858269570819114857765825653121564439559581248626515414243968805230664378870126
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25100397,
1.50540471,
8.59800965
],
[
0.90818929,
10.3915824,
6.45726172
],
[
1.85318545,
5.77672606,
4.13066724
],
[
2.36000533,
6.98392508,
1.08514475
],
[
10.96369097,
5.23069052,
10.28936617
],
[
8.97380961,
8.70884415,
4.8492788
],
[
7.60827569,
0.34047465,
7.91678322
],
[
5.75741563,
2.74802252,
6.22889909
],
[
9.74855933,
2.39906045,
0.16708539
],
[
9.83431599,
0.88845389,
5.47011781
],
[
1.42386117,
9.95945451,
9.68069283
],
[
5.9253223,
6.63761798,
4.56471186
],
[
4.44933488,
10.65203575,
6.08351739
],
[
6.2907197,
2.54100092,
9.9661045
],
[
5.32009575,
6.28956408,
9.55503802
],
[
10.91623035,
6.02079348,
7.20602677
],
[
7.22348958,
4.84473905,
1.30517483
],
[
4.03787005,
0.99507561,
2.88974614
],
[
8.38630486,
7.90272551,
8.27425469
],
[
10.1193317,
6.05803632,
2.1577895
],
[
2.47196577,
2.17297461,
5.83576163
],
[
4.14376318,
9.49692411,
0.17974967
],
[
0.69358198,
2.8229965,
3.15690194
],
[
9.43093536,
10.35753506,
10.95492428
],
[
2.75528873,
7.62989972,
6.87233082
],
[
2.95763236,
1.11996307,
11.04735789
],
[
2.90056428,
4.23026203,
8.60004863
],
[
3.59091246,
4.06793891,
0.65332208
],
[
7.12797534,
8.10225466,
0.28550412
],
[
7.51258211,
10.82586653,
2.15013922
],
[
3.45545046,
8.5517043,
3.82247761
],
[
8.57895697,
3.88260762,
4.85115622
],
[
1.00715257,
5.24196546,
8.81410792
],
[
7.44868967,
7.52891558,
5.39130889
],
[
5.96098172,
0.38594705,
6.7866197
],
[
10.49177426,
10.28212828,
5.34841441
],
[
3.85922796,
8.17080093,
1.79086657
],
[
0.07699903,
4.9819168,
3.35992943
],
[
10.2845204,
2.44221573,
4.17087026
],
[
3.52445547,
6.16579667,
8.13515715
],
[
9.90553026,
7.79115798,
6.85527191
],
[
8.01856451,
9.72547072,
7.5783812
],
[
1.1773153,
6.40017019,
6.02297918
],
[
8.25945864,
8.8233202,
10.06297805
],
[
9.47143975,
1.05858704,
7.43892654
],
[
1.68429753,
8.83496834,
8.04293471
],
[
3.55948055,
5.97059666,
11.06221195
],
[
2.76929953,
0.1423745,
6.56163057
],
[
9.80205385,
4.52631669,
0.5554445
],
[
2.11770838,
3.77168055,
4.68168619
],
[
2.51754421,
3.39732487,
10.45923103
],
[
4.61256482,
1.63664555,
10.32488386
],
[
8.79372572,
0.67111661,
1.14231049
],
[
5.55035993,
3.81865355,
0.87649566
],
[
8.64833653,
9.41465672,
1.19213435
],
[
11.10346511,
9.62801438,
10.81362597
],
[
2.76129577,
5.11961991,
2.14994605
],
[
2.18424479,
8.48667777,
11.04190702
],
[
6.60860107,
4.36637107,
5.3877786
],
[
9.92470972,
7.47352178,
3.63702589
],
[
8.16099011,
10.23979689,
3.92247699
],
[
1.27041124,
0.73513889,
10.01546282
],
[
3.3359851,
10.62550217,
10.04819582
],
[
9.88430865,
6.42790142,
9.08775669
],
[
9.92163692,
4.59174315,
6.31072519
],
[
8.32551547,
6.78696106,
1.39396215
],
[
6.13716802,
9.58004019,
1.16246316
],
[
6.20159318,
5.78954907,
2.84350401
],
[
5.37957442,
8.4379036,
4.09306638
],
[
2.05182454,
9.00632214,
5.38860169
],
[
10.00117501,
0.85763264,
10.12434242
],
[
6.53638153,
6.02536541,
11.12267006
],
[
4.38861121,
8.84498389,
6.78079586
],
[
0.04093922,
10.6629605,
8.38642099
],
[
4.95375029,
4.25028622,
9.5543877
],
[
1.95797609,
1.36359294,
3.88133123
],
[
1.73989368,
2.68874914,
7.86720692
],
[
0.37028859,
6.17327814,
0.68897946
],
[
3.44424451,
11.11010061,
1.29380823
],
[
6.00048197,
0.81031273,
2.55633048
],
[
4.49967242,
1.67020481,
4.95118653
],
[
6.74363063,
6.91968018,
8.34434575
],
[
7.12700746,
0.51842429,
9.70970928
],
[
3.65563434,
6.64343128,
4.93591611
],
[
0.41944978,
1.20575836,
6.31879013
],
[
1.7720176,
7.42911051,
3.02691086
],
[
8.65643229,
4.60024734,
2.99802334
],
[
10.60672378,
3.22406137,
9.70357104
],
[
3.10866196,
2.2899154,
1.56615308
],
[
7.8186837,
3.03123456,
11.15907021
],
[
0.04574522,
2.40056592,
1.44015511
],
[
3.91849918,
10.61564138,
4.0700121
],
[
8.06786562,
2.01885396,
5.49127031
],
[
5.39692211,
8.25679971,
10.42229794
],
[
6.73169438,
2.63132554,
8.00512302
],
[
4.02462003,
3.41374525,
6.94442789
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3866"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3826443775872889660819711
|
3826443775872889660819711719246517325212205155991686679330233366201822705805191133868899740098662659336529678700364716403288530864636619201183034063871630
| 2025-04-16T18:22:38
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.839606
|
[
[
-0.60391426,
1.60379684,
0.01126559
],
[
0.13942996,
0.68455357,
-0.39802249
],
[
0.40485612,
-0.56955393,
0.52747818
],
[
-0.26929609,
0.57785864,
0.15598508
],
[
-0.00704744,
-0.09365877,
0.08018801
],
[
-0.30234889,
1.1389939,
1.0607606
],
[
0.106796,
0.46176228,
0.90283165
],
[
1.14503128,
0.48699672,
-0.31051768
],
[
0.53054244,
-0.90983379,
0.83296779
],
[
-0.60627211,
-0.725196,
0.53122238
],
[
-1.09149522,
-0.4639425,
-1.17208514
],
[
0.51590332,
-0.4569163,
-0.07294835
],
[
-0.80862506,
0.12407533,
0.37398563
],
[
-0.31717895,
-0.92016684,
-0.64735042
],
[
0.0033706,
1.15043937,
-0.27767006
],
[
-0.52591462,
-1.27016843,
-1.05671427
],
[
0.93216841,
0.36188826,
0.50962787
],
[
-1.43287825,
-0.29865238,
0.81903969
],
[
0.13200741,
1.23921601,
1.13595675
],
[
-2.16824388,
-0.7727941,
0.19778789
],
[
-0.84978279,
0.21376448,
0.20272937
],
[
-0.66731287,
1.02164902,
-0.13748481
],
[
-0.97130796,
-0.51934189,
-0.81944786
],
[
-0.64331015,
-0.21439313,
-0.33470195
],
[
0.71310718,
0.90137998,
0.75390234
],
[
0.99403122,
0.28102598,
-0.61216501
],
[
0.68163017,
-0.77003437,
0.39701302
],
[
0.10700335,
-0.4381871,
0.52387395
],
[
0.04785498,
-0.56933681,
-0.33279135
],
[
1.54127389,
-0.73842771,
-0.00996934
],
[
1.27477244,
-0.53031853,
0.47732921
],
[
0.51631827,
-0.7820239,
0.6889371
],
[
-0.25095763,
-0.13618915,
-0.41320505
],
[
0.46963199,
-0.3630334,
0.18278069
],
[
-0.348805,
-0.56669343,
-0.54707082
],
[
0.11740388,
-1.01792321,
-0.08638068
],
[
-0.69301923,
-0.96068693,
-1.18850809
],
[
0.21467229,
-0.28687561,
-0.01138811
],
[
0.78714516,
0.6065583,
-0.44697356
],
[
-0.22487605,
-0.2209057,
0.31574264
],
[
-0.18970381,
0.23104833,
-0.12918533
],
[
-0.26908049,
-0.97662918,
-0.35999973
],
[
-0.74479886,
0.66821202,
0.07405788
],
[
-0.24200531,
-0.20741716,
-0.22863738
],
[
-0.46148459,
0.1305973,
0.54522165
],
[
-0.4131957,
-0.61835331,
-0.25776686
],
[
0.52503332,
-0.12993271,
-0.81000257
],
[
-0.16614907,
-0.15946825,
0.19817776
],
[
0.20986163,
0.70873342,
0.13878046
],
[
0.40351508,
-0.26211724,
0.82725495
],
[
0.08715747,
0.56590113,
-0.67902384
],
[
-0.14023037,
-0.04589299,
0.67334128
],
[
-0.27080308,
-0.00371826,
0.49442681
],
[
-0.43154236,
0.39385114,
-0.65518078
],
[
-0.02888848,
-0.32483872,
-0.17066658
],
[
-0.11061704,
0.27813778,
0.0713004
],
[
0.02720545,
-0.17953109,
0.02027141
],
[
0.66715609,
-1.10879301,
0.68148645
],
[
0.39973864,
-0.35715764,
0.11662138
],
[
0.89907352,
-0.68964891,
-0.61285893
],
[
-0.09741126,
-0.14235165,
-0.59580951
],
[
0.93975801,
0.05273425,
0.54725293
],
[
0.5060656,
0.28074029,
1.21183195
],
[
-0.30333402,
0.36533326,
0.0502076
],
[
-0.07560168,
0.82394093,
0.78443832
],
[
-0.28743962,
-0.07437423,
-0.40184035
],
[
0.00010894,
0.44165262,
0.14021956
],
[
-0.15213042,
0.6605989,
0.22321157
],
[
-0.57029579,
0.15939904,
-0.47053147
],
[
-0.53641638,
-0.33187602,
0.58170495
],
[
0.24034029,
-0.1309642,
-0.38828577
],
[
-0.06715948,
-0.43854428,
0.31421496
],
[
0.24248637,
0.68830258,
-1.04235243
],
[
0.06565328,
-1.33383249,
-0.14447449
],
[
0.11038847,
0.39053418,
0.49154857
],
[
-0.58371993,
0.35267701,
-0.63741892
],
[
-0.26663398,
0.1301218,
-0.29997382
],
[
0.75418079,
0.34075177,
0.5611679
],
[
-0.42598954,
0.72706209,
-0.10670638
],
[
0.49051372,
0.24115924,
-0.27398863
],
[
0.32870511,
-0.41995303,
-0.19147841
],
[
0.34546432,
0.15485424,
-0.46067578
],
[
0.32474813,
0.10308183,
-0.40898536
],
[
-0.70309698,
-0.19882202,
-0.42090372
],
[
0.89048501,
-0.29681251,
0.28059631
],
[
0.16167845,
1.01133948,
-0.458828
],
[
-0.8035859,
0.26553365,
0.40250414
],
[
0.57331896,
0.49652952,
-0.88235525
],
[
-0.71469878,
0.07088687,
-0.27219945
],
[
0.17845916,
0.09974795,
-0.06287798
],
[
0.49786387,
-0.08701198,
0.04147023
],
[
0.52283439,
0.92714154,
0.57451036
],
[
-0.07955775,
0.91398381,
-0.56175688
],
[
0.77185658,
-0.58069331,
-0.61646087
],
[
-0.30851949,
0.25972957,
0.6466281
],
[
-0.27415242,
-0.07709,
0.10388739
]
] |
[
[
0.051396100411753055,
-0.0011965975380683824,
0.006645223779812628
],
[
-0.0011965975380683824,
0.035099140569109476,
0.0071318611516716
],
[
0.006645223779812628,
0.0071318611516716,
0.037291675683150755
]
] | true
| null | null | null | null | null | 2.310327
| 0.917542
| null |
CO_7696894507798292977600513
|
7696894507798292977600513798386176527444434483622018891789404361654893769035195201941397546046653730165414158901004465951092409958153550732858420371189143
|
6038096681715082490104170793019155594646264948751793168983505752820464334246820316762130973605916309750279036028703456208086631697271422298667219452936198
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2810581,
1.39575267,
8.3694202
],
[
1.05181797,
10.31439904,
6.39946198
],
[
2.02625409,
5.60957484,
3.94390899
],
[
2.20891002,
7.12056582,
0.82656633
],
[
11.17732665,
4.94713859,
10.16524357
],
[
9.11178848,
8.58198264,
4.7172918
],
[
7.60462655,
0.42145443,
8.36667029
],
[
5.86519308,
2.64751716,
6.38932463
],
[
9.61446922,
2.42652702,
0.07054696
],
[
9.67843088,
0.80128047,
5.3687641
],
[
1.46555347,
9.99476691,
9.74877301
],
[
5.81302526,
6.4547997,
4.44367543
],
[
4.66937799,
10.55135377,
6.01162108
],
[
5.97295309,
2.61681714,
10.249513
],
[
5.1761811,
6.35718145,
9.71885438
],
[
10.89463769,
6.02407905,
6.98856793
],
[
7.23624756,
4.7939165,
1.2410157
],
[
4.08620011,
1.1381913,
2.99221785
],
[
8.42705148,
7.8107879,
8.36144737
],
[
10.3575252,
5.98925801,
2.02044747
],
[
2.60238828,
2.10354009,
5.91039675
],
[
4.44734745,
9.78578926,
0.18146576
],
[
0.72056036,
2.67731377,
3.24454406
],
[
9.53519998,
10.41239274,
11.29644034
],
[
2.88476816,
7.46722142,
6.71371869
],
[
2.43569795,
1.23228367,
0.08975644
],
[
2.75684824,
4.24466405,
8.55777796
],
[
3.59272734,
4.164754,
0.50543326
],
[
7.35372571,
8.12390464,
0.5567372
],
[
7.44317513,
11.11044899,
2.38159028
],
[
3.23467478,
8.75886933,
3.4984725
],
[
8.46693512,
3.91729372,
4.6617327
],
[
0.97925197,
5.28519439,
8.40931269
],
[
7.33048484,
7.726586,
4.88217143
],
[
6.05584655,
0.45255099,
6.90058864
],
[
10.56661648,
10.21371411,
5.42927059
],
[
3.37106841,
8.81164204,
1.53834119
],
[
0.27970033,
4.81588563,
3.09384483
],
[
10.26278432,
2.22239853,
4.1343831
],
[
3.61871507,
6.23640934,
8.15863084
],
[
9.66019608,
7.6344303,
6.62318946
],
[
8.05947008,
9.83887965,
8.11598041
],
[
1.30744527,
6.28225834,
5.90584782
],
[
8.5955747,
8.65627107,
10.39782747
],
[
9.38437601,
1.05900668,
7.3577886
],
[
1.80814403,
8.94518074,
7.8132889
],
[
3.68630785,
6.16401294,
11.27382712
],
[
2.94872314,
0.09908474,
6.51759385
],
[
9.8731376,
4.46514958,
0.35808338
],
[
1.95113678,
3.68816714,
4.63950899
],
[
1.87608259,
4.00915973,
10.57333276
],
[
3.87456738,
2.19522426,
10.51298907
],
[
8.8392585,
0.69755254,
1.21228747
],
[
5.51498204,
3.63838679,
0.86576907
],
[
8.61559583,
9.48080861,
1.55799547
],
[
0.03268961,
9.90174268,
11.20821633
],
[
2.85908237,
5.24067684,
2.10060744
],
[
2.03909013,
8.33775116,
10.58694329
],
[
6.59832086,
4.46697386,
5.44028903
],
[
9.98002693,
7.43706476,
3.50925937
],
[
8.34215972,
10.67150694,
4.21136661
],
[
0.91322266,
0.87082544,
10.12810111
],
[
3.20015704,
10.83215307,
10.14891882
],
[
9.96047677,
6.18934049,
8.85753386
],
[
9.90116238,
4.68045501,
5.8299277
],
[
8.45851625,
6.67568754,
1.46428909
],
[
6.18736836,
9.80410166,
1.25888659
],
[
6.23620756,
5.34730423,
2.86921949
],
[
5.02826838,
7.99594177,
3.55388273
],
[
2.20060274,
9.04523643,
5.20713366
],
[
9.24822913,
0.67187501,
10.02047082
],
[
6.64806802,
6.14374234,
11.15320808
],
[
4.46721167,
8.79020891,
6.86334388
],
[
0.23213593,
10.79872489,
8.21873774
],
[
4.68911668,
4.33633836,
9.62034359
],
[
2.10092603,
1.23649543,
4.02017364
],
[
1.70964695,
2.58839639,
7.86767279
],
[
0.27524329,
6.33135868,
0.38758916
],
[
3.58220344,
0.01157121,
1.35227846
],
[
6.01297915,
1.05737126,
2.73884377
],
[
4.48113274,
1.87686512,
5.00618051
],
[
6.74538909,
6.89506515,
8.52448267
],
[
6.37100883,
0.66270759,
10.05950192
],
[
3.81020295,
6.3753519,
5.12584538
],
[
0.34891313,
1.11923288,
6.21015322
],
[
1.69115701,
7.33721278,
2.92982137
],
[
8.87648911,
4.37753317,
2.72591483
],
[
10.5383275,
3.0042691,
9.69902619
],
[
3.01323315,
2.50009829,
1.76772404
],
[
7.69763752,
3.10463838,
11.24656743
],
[
11.31898547,
2.23407306,
1.39453406
],
[
4.14961194,
10.51998972,
3.98767301
],
[
7.88917911,
2.08655687,
5.39864874
],
[
5.30590413,
8.26737199,
10.66870163
],
[
6.72423206,
2.5658183,
8.23112207
],
[
4.01864981,
3.35128079,
7.03233116
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1281"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3826000319607622566187896
|
3826000319607622566187896468220316088710607514860594649386355541603239666198375318152014878341216520164113424253149186688789333158201747090093409267226704
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.886851
|
[
[
-0.40865405,
0.08474484,
-1.72737427
],
[
-0.07398017,
-0.10850121,
0.03647031
],
[
0.60552374,
-0.41749758,
-2.44124229
],
[
-0.3490395,
0.12113744,
-0.2562566
],
[
0.4447498,
0.02091371,
0.01791826
],
[
-0.44715158,
-1.35435195,
-0.46798434
],
[
-0.21058745,
-0.13327064,
0.77463103
],
[
-0.29829291,
-0.40093131,
0.51095192
],
[
-0.19791226,
-0.07048285,
0.90285903
],
[
-0.0771566,
-0.03272424,
-0.76152357
],
[
1.50609949,
0.79955891,
1.82701572
],
[
1.75151394,
-1.43331548,
0.23897236
],
[
-0.44287252,
0.3316557,
0.35275137
],
[
-0.65367559,
0.58670837,
-0.13353216
],
[
-0.51553856,
-0.26153777,
0.15563535
],
[
-0.4865595,
-0.57509093,
0.32737384
],
[
0.31834655,
0.50863754,
-0.00898269
],
[
1.15926004,
1.07469146,
0.79748863
],
[
-0.18066202,
0.36940059,
0.80558763
],
[
1.26795039,
-0.59338635,
-0.84084708
],
[
0.24334226,
-0.44656626,
0.65622774
],
[
0.16626626,
0.23538018,
-1.23226741
],
[
-0.62015667,
1.14464719,
0.98319067
],
[
-0.07940003,
0.49811266,
-0.51731474
],
[
-0.14893184,
-0.14770277,
1.06292734
],
[
1.30720444,
-0.49555037,
-0.35539104
],
[
0.20274033,
0.63228533,
-0.0360675
],
[
0.04405239,
0.82967436,
-0.90092693
],
[
-0.45621779,
0.22874226,
0.54254064
],
[
-0.93583577,
-0.12844559,
0.25729478
],
[
-0.08631818,
0.46350962,
-0.77821339
],
[
0.89119809,
0.33506767,
0.85707839
],
[
0.20988605,
-0.63408267,
0.59544513
],
[
0.51212389,
0.39609832,
0.09405152
],
[
-0.36827198,
0.34007635,
-0.10167311
],
[
0.88026589,
0.05750977,
0.45819162
],
[
0.14067547,
0.03038395,
1.21506629
],
[
0.2869129,
0.47171978,
0.44381372
],
[
0.1076802,
0.20360751,
-0.42515199
],
[
-0.67237747,
0.4940512,
-0.58599701
],
[
-0.67961989,
0.99000353,
-0.31247854
],
[
0.04547598,
-0.44812891,
-0.15678391
],
[
0.97082192,
0.65575413,
-0.75059436
],
[
0.27938863,
0.37058749,
-0.64301192
],
[
0.54942594,
0.39995908,
0.1421272
],
[
0.50077448,
-1.03458571,
-1.07434728
],
[
-0.55176767,
-0.30654522,
0.82634147
],
[
-0.11758112,
0.1087696,
-1.01052151
],
[
-0.16514645,
-0.14650302,
-0.50190741
],
[
-0.10832575,
1.04421994,
0.03738787
],
[
-0.00179169,
-0.20056046,
-0.16830129
],
[
-0.07500834,
-0.0280241,
0.63749613
],
[
0.90340616,
0.12804217,
-1.27903238
],
[
-0.33911956,
-0.71643691,
-0.27125869
],
[
0.45386103,
-0.6282218,
-0.20498609
],
[
-0.1932318,
-0.38573097,
0.2486248
],
[
-0.33018737,
0.47957009,
-0.13589249
],
[
0.08839155,
-0.21562186,
-0.35027877
],
[
-0.04388608,
0.4669745,
0.37409465
],
[
-0.53260643,
0.90892725,
1.36549691
],
[
-0.27085075,
-0.53477853,
1.09930567
],
[
-1.62037866,
0.03884101,
-0.34595302
],
[
0.43136369,
-0.45246208,
0.33412423
],
[
-0.00104651,
0.02697503,
-0.03186158
],
[
-0.21814438,
-0.15416294,
-0.26766489
],
[
-0.32788005,
0.01505694,
-0.02912772
],
[
0.01828318,
0.24361996,
0.40381662
],
[
-0.11914654,
1.02032049,
0.44467532
],
[
-0.98704169,
0.33024974,
-0.16188331
],
[
0.55883358,
-1.18783721,
-0.82840041
],
[
0.88391064,
0.21757148,
0.44864009
],
[
-0.35663015,
-0.78762488,
-0.26096297
],
[
-0.09116584,
-0.08050865,
0.03883493
],
[
-0.803362,
0.53395868,
1.14232162
],
[
0.06500741,
-0.5122417,
-0.28951549
],
[
-0.40906379,
-1.17602679,
-0.69392911
],
[
-0.72520259,
0.4445686,
0.43341151
],
[
-0.04140688,
-0.37648494,
-0.09123881
],
[
-0.38285384,
-0.96411712,
-0.61690728
],
[
0.23600777,
-0.05121378,
-0.34926026
],
[
0.90769829,
-0.38257514,
0.31829966
],
[
0.45025849,
0.39432132,
-0.37023826
],
[
-0.63125858,
0.16423383,
0.14820401
],
[
-0.99928831,
0.88822367,
-0.07994367
],
[
0.12304502,
-0.03041263,
0.42849059
],
[
0.19410061,
-0.81690344,
1.25178303
],
[
-0.43285854,
-0.3073916,
-0.18154414
],
[
0.6932173,
0.42610549,
0.28412868
],
[
-0.26724439,
0.05988705,
0.06367597
],
[
-0.30608544,
0.07707683,
0.20803229
],
[
-0.41861698,
-0.95007556,
-1.74448799
],
[
-0.56436532,
-0.30155257,
-0.28886847
],
[
0.11987205,
-0.39409769,
-0.01713128
],
[
0.22427474,
-0.17729787,
0.25105478
],
[
0.23592926,
-0.10641533,
-0.21269283
],
[
-0.11699002,
0.41044375,
0.51305278
]
] |
[
[
0.0461785964540271,
-0.003471600326574931,
0.0001892591715940735
],
[
-0.003471600326574931,
0.03566262629114505,
0.007842719708221573
],
[
0.0001892591715940735,
0.007842719708221573,
0.027755941787363774
]
] | true
| null | null | null | null | null | 2.549633
| 0.929126
| null |
CO_9445739291786611698178481
|
9445739291786611698178481384239463544974517789444284230982959168547183334317369770041781710477629998088146125133722238522784768468803091904056403179312684
|
2181637018364091500980639682080859383720169407330546583448892117985826896520571698931883705156422839585753018766991390707029315183924559029477953594420302
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29419403,
1.44764598,
8.50999954
],
[
1.06455114,
10.43776006,
6.36448561
],
[
1.81192413,
5.63734618,
4.26976195
],
[
2.32479592,
7.02764004,
1.03349967
],
[
11.27053328,
5.08586238,
10.25978686
],
[
9.28733591,
8.60934871,
4.72920063
],
[
7.69211267,
0.40230466,
8.18235368
],
[
5.88880625,
2.61988631,
6.24850488
],
[
9.7142837,
2.39931513,
11.27227701
],
[
9.69812436,
0.78780873,
5.26971097
],
[
1.31014567,
9.89580792,
9.65443976
],
[
5.88992651,
6.45463349,
4.36027894
],
[
4.60699544,
10.73156829,
6.00842365
],
[
6.08561936,
2.52295181,
10.16985549
],
[
5.20109377,
6.47990428,
9.6394033
],
[
10.86087948,
5.92302138,
7.09507104
],
[
7.30150441,
4.83704232,
1.20347704
],
[
3.8823561,
0.90418361,
3.0291932
],
[
8.48130326,
7.8162015,
8.33760037
],
[
10.15347341,
6.0019922,
2.09589355
],
[
2.50417919,
2.12886198,
5.98547587
],
[
4.07531943,
9.68963977,
0.19629127
],
[
0.85774922,
2.67565796,
3.08028427
],
[
9.24733885,
10.37881818,
11.09831821
],
[
2.95051321,
7.64659994,
6.79530267
],
[
2.39578462,
1.37376473,
0.06392099
],
[
2.91554568,
4.13672764,
8.66851208
],
[
3.70361465,
4.17306955,
0.67943783
],
[
7.11170203,
8.17036475,
0.45045151
],
[
7.42758748,
11.14828437,
2.26519115
],
[
3.55510202,
8.44346482,
3.7429666
],
[
8.39624008,
3.98512068,
4.69294153
],
[
1.01086969,
5.25067562,
8.40742632
],
[
7.60953168,
7.40808229,
4.88872717
],
[
6.25720802,
0.31818739,
6.69807292
],
[
10.51018161,
10.14447843,
5.38478012
],
[
3.61290935,
8.50492265,
1.68796864
],
[
0.34256122,
4.76209179,
3.0845623
],
[
10.49785268,
2.15646145,
4.09826245
],
[
3.70512827,
6.22625195,
8.14441022
],
[
9.80958947,
7.58520657,
6.64116096
],
[
8.10914053,
9.78678172,
8.005664
],
[
1.17554347,
6.38882681,
6.03463479
],
[
8.39214377,
8.59266527,
10.33788961
],
[
9.339143,
1.07281911,
7.23084257
],
[
1.83836923,
8.86548902,
7.98865846
],
[
3.71613142,
6.17057366,
11.1563552
],
[
2.9332489,
0.0768377,
6.86362383
],
[
10.05900433,
4.42693319,
0.45581356
],
[
1.99533778,
3.70721518,
4.83431348
],
[
1.97476524,
4.04579258,
10.61004979
],
[
3.99186913,
2.17665784,
10.51439371
],
[
8.70267782,
0.82876415,
1.1824503
],
[
5.65073805,
3.76295362,
0.75337731
],
[
8.42056248,
9.54218453,
1.42312101
],
[
11.05536743,
9.90150714,
10.88590658
],
[
3.01087796,
5.23441081,
2.22763357
],
[
2.21481067,
8.58722493,
10.98411101
],
[
6.54325256,
4.35700618,
5.40977866
],
[
10.2447598,
7.48765846,
3.40957144
],
[
8.55702262,
10.76906355,
3.90376963
],
[
1.00951694,
0.897692,
10.08363874
],
[
2.99733586,
10.9193121,
10.21382582
],
[
10.00706298,
6.30688368,
8.99234929
],
[
9.74886647,
4.68741792,
6.02581791
],
[
8.44964181,
6.71965061,
1.34422915
],
[
6.01722807,
9.90903687,
1.00563238
],
[
6.31431519,
5.17290981,
2.89152227
],
[
5.50255692,
8.00581423,
3.36591551
],
[
2.18614068,
9.10440342,
5.35322483
],
[
9.37985642,
0.7202965,
9.83647472
],
[
6.52972224,
6.27153424,
11.27353017
],
[
4.57633485,
8.79058528,
6.46152628
],
[
0.20581002,
10.71200929,
8.09963629
],
[
4.77775047,
4.40150299,
9.64448449
],
[
2.10070419,
1.3568573,
4.05521526
],
[
1.75904096,
2.52668489,
7.91991663
],
[
0.37256073,
6.42728022,
0.50698019
],
[
3.29432339,
0.03082635,
1.37167477
],
[
5.84954414,
0.98314208,
2.74338216
],
[
4.38569385,
1.61943336,
5.10172431
],
[
6.84841312,
6.79736816,
8.47166861
],
[
6.78047671,
0.65730634,
9.96711464
],
[
3.81686971,
6.5181465,
4.93323055
],
[
0.46241733,
1.07932884,
6.16806904
],
[
1.84831034,
7.44865217,
3.03130129
],
[
8.88750653,
4.55970907,
2.83396113
],
[
10.52449752,
3.10378006,
9.53112111
],
[
2.96207785,
2.52725964,
1.80090603
],
[
7.86836559,
3.19150001,
11.06413299
],
[
0.22862321,
2.2244664,
1.31385055
],
[
4.22706064,
10.42921271,
4.05688478
],
[
7.90868316,
2.1563673,
5.19683737
],
[
5.23325315,
8.40832781,
10.381379
],
[
6.56194995,
2.55295495,
8.1643696
],
[
4.02809401,
3.26252973,
6.97903842
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2806"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9779521338304276826404432
|
9779521338304276826404432107373190019547926490935952260740172916707090152492383788198461005938863814791208558330720006570312968536565892518015296506179957
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.448549
|
[
[
-0.37120489,
0.56444418,
0.66488662
],
[
1.30184564,
-0.61037292,
0.52752697
],
[
0.07857599,
-0.10259306,
-1.1026949
],
[
-0.41217558,
0.42542913,
0.36046199
],
[
0.01765836,
0.18618333,
0.38556801
],
[
-0.57150234,
0.65332073,
0.77918197
],
[
-0.03949172,
-1.27830132,
0.33453078
],
[
-0.39439633,
0.57604024,
0.94755132
],
[
0.31289594,
0.69046676,
0.11128601
],
[
-0.18147892,
0.91499009,
-0.36741329
],
[
-0.03335694,
-0.60219505,
-0.15618062
],
[
2.47484712,
0.02158474,
0.45552964
],
[
-0.12051162,
0.83233706,
0.31125597
],
[
0.48636655,
-0.62724414,
-0.04874066
],
[
-0.09651956,
0.93978946,
-1.12451066
],
[
-0.18372833,
-0.75465421,
-0.36029195
],
[
-0.20620629,
-0.42834665,
0.24253649
],
[
0.26470775,
1.24796275,
-0.81659637
],
[
0.28461675,
0.81942532,
-0.76821509
],
[
0.34732361,
0.00509709,
-0.30025684
],
[
-0.71315373,
0.4702911,
-0.04918679
],
[
-1.07589324,
1.05013508,
1.05877565
],
[
-0.69923546,
-0.67088175,
-0.22199772
],
[
0.11709982,
-0.21755075,
0.8300682
],
[
-0.24543289,
0.56702156,
-0.38298242
],
[
-1.24899278,
-0.73110946,
0.1507683
],
[
0.2513713,
-0.0624008,
-0.10814429
],
[
-0.97592544,
-0.43568473,
0.91644122
],
[
0.16767179,
0.21916291,
0.49778064
],
[
0.20269136,
0.52168096,
0.61636152
],
[
-0.8551505,
-0.90788575,
-0.52524106
],
[
0.51021915,
-0.14700716,
0.80787119
],
[
0.47743396,
-0.06923346,
0.83350339
],
[
-1.05733665,
-0.28886234,
-0.54014966
],
[
-0.67462793,
-0.9492439,
-0.37825228
],
[
0.39890557,
0.14302423,
0.26352997
],
[
-0.47676312,
-0.41857056,
-0.20570548
],
[
-0.36929038,
0.68476724,
-0.23293152
],
[
0.01330878,
0.32026701,
-0.02214997
],
[
-0.61855035,
0.23864034,
-0.00883592
],
[
0.53818271,
-0.18752726,
-0.37643155
],
[
-0.63346073,
-0.09271368,
0.23102906
],
[
-0.01967888,
0.74667245,
0.99668847
],
[
-0.35703568,
0.00146439,
0.49691459
],
[
1.46420984,
0.48886541,
-1.04975651
],
[
0.50681639,
-0.53105273,
-0.47381445
],
[
-0.11170902,
0.32939223,
-0.43323704
],
[
0.74002929,
0.05765656,
-0.80627233
],
[
-0.06476667,
-0.55029307,
-0.36411093
],
[
0.28739865,
-0.3915547,
0.80365186
],
[
-0.08358861,
0.33641375,
-0.67805091
],
[
0.81130824,
0.2354805,
-0.08942946
],
[
-0.79338644,
-0.48705456,
-0.12761992
],
[
0.81011884,
0.47784605,
-0.37247973
],
[
0.01160564,
0.44932185,
-0.02328691
],
[
0.30791257,
-0.2181652,
0.03196905
],
[
0.57912267,
-0.11306787,
-0.66666391
],
[
0.63116961,
-0.93293081,
-0.15200493
],
[
0.47532924,
0.24499836,
-0.45932382
],
[
0.10909925,
-1.28111279,
-0.78990971
],
[
-0.32838219,
0.34122911,
-0.74213949
],
[
0.31420701,
0.22229443,
-0.0083592
],
[
0.17408414,
0.72469771,
-0.54109257
],
[
-0.33280973,
-0.16509074,
0.78359329
],
[
-0.14978465,
0.57278933,
-0.36976757
],
[
-0.93681314,
-0.00006329,
-0.00375197
],
[
-0.61196863,
-0.94968442,
-1.19466995
],
[
-0.07176092,
0.3784806,
-0.03785442
],
[
0.46888639,
0.21338287,
0.14913791
],
[
0.20785542,
0.4760895,
0.32180046
],
[
0.13052237,
0.97200085,
0.44599944
],
[
0.61580048,
0.42554451,
0.75432941
],
[
-0.15053342,
-0.55693825,
0.57179388
],
[
0.47253003,
-0.93540918,
-0.4274103
],
[
-0.11609605,
-1.26378809,
-0.00731651
],
[
0.29080997,
-0.36002734,
-0.17150737
],
[
0.60287384,
-0.34196488,
-0.48463885
],
[
-0.1049677,
-0.1582968,
-0.16213195
],
[
0.08804917,
-0.49819971,
-0.52460623
],
[
0.67862004,
-0.18940739,
0.11962487
],
[
-0.080808,
0.18488073,
0.35274948
],
[
-0.76919852,
-0.58460437,
-0.32385742
],
[
-1.11452654,
0.03144617,
0.61107818
],
[
-1.39958389,
-0.33609504,
0.02070079
],
[
-0.46906158,
-0.42990318,
0.46436882
],
[
0.34047469,
0.72207055,
-0.06743007
],
[
0.26002253,
0.33352812,
0.46383916
],
[
-0.2852023,
0.06842082,
-0.03327083
],
[
0.25534134,
0.7596508,
0.49972136
],
[
0.58998561,
-0.47023526,
-0.35177687
],
[
-0.07281339,
0.27543761,
-0.10266664
],
[
-0.2101361,
-1.3485123,
0.69996198
],
[
-0.18002729,
-0.17568519,
-0.19202317
],
[
1.11413217,
-0.04591797,
0.23257727
],
[
0.10676623,
0.60599859,
0.13538445
],
[
-0.64515232,
0.19561038,
0.12782254
]
] |
[
[
0.023240179307701954,
-0.0034650637001730493,
0.003393302304764227
],
[
-0.0034650637001730493,
0.018078124711080543,
0.00461276270297203
],
[
0.003393302304764227,
0.00461276270297203,
0.02515016200266352
]
] | true
| null | null | null | null | null | 2.516514
| 0.902296
| null |
CO_8109877057227158870705690
|
8109877057227158870705690438895361311852939585543890517035005622644556340125203099634688386135993879494350016782867859382523010944629344259530746225098028
|
4405147595258978000155879808541551431901094561280610059629559146923336615936653789451101497793249230100598264420038101372756144888653927066537743550712476
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02174277,
1.56322235,
8.62915968
],
[
0.92518792,
10.40275005,
6.45182569
],
[
1.97691854,
5.62665188,
4.22066772
],
[
2.26355029,
7.02926753,
1.10878987
],
[
10.88355535,
5.30203667,
10.21667463
],
[
9.12743946,
8.58541028,
4.88920958
],
[
7.60392276,
0.31991786,
7.76962459
],
[
5.86253812,
2.44431226,
6.06484923
],
[
9.707211,
2.45101901,
0.21274903
],
[
9.70839981,
0.62903232,
5.3879294
],
[
1.39185825,
10.08262316,
9.84599279
],
[
5.80339389,
6.5649874,
4.50349252
],
[
4.52445887,
10.31448945,
5.92658622
],
[
6.20419376,
2.93783884,
9.93380837
],
[
5.21404039,
6.44181592,
9.64475005
],
[
10.84997456,
5.91768924,
7.03779211
],
[
7.34525223,
4.98129492,
1.22193526
],
[
3.90050117,
0.95872735,
2.94719206
],
[
8.39732228,
7.8992001,
8.19288212
],
[
10.1850798,
6.08582352,
2.20991733
],
[
2.52649546,
2.00916516,
5.88235339
],
[
4.2414784,
9.47207931,
0.33902617
],
[
0.5466002,
2.84247098,
3.34034618
],
[
9.23675241,
10.59091826,
10.83487476
],
[
2.70794706,
7.60167679,
7.08699534
],
[
3.20063174,
1.20229503,
11.01493725
],
[
2.85959027,
4.12951785,
8.53109641
],
[
3.72953734,
4.20061917,
0.75272972
],
[
7.30038097,
8.15061235,
0.29613124
],
[
7.49484377,
10.97142067,
2.27013253
],
[
3.33182364,
8.61435207,
3.79703371
],
[
8.50895246,
3.79290307,
4.76030829
],
[
0.90160002,
5.34213739,
8.53356399
],
[
7.59084291,
7.34329516,
5.14619008
],
[
5.92136896,
0.32047188,
6.53210304
],
[
10.56897564,
10.09177052,
5.41841473
],
[
3.89440882,
8.20809147,
1.92101423
],
[
0.13151955,
4.86378187,
3.34662049
],
[
10.11964292,
2.25080137,
4.21685408
],
[
3.63594924,
6.10924601,
8.15450745
],
[
9.82819735,
7.60159783,
6.6369356
],
[
8.22344947,
9.70050221,
7.19285141
],
[
1.23035935,
6.27410457,
5.97849415
],
[
8.46699007,
8.65155039,
10.03612724
],
[
9.3816858,
1.04604726,
7.3963561
],
[
1.52039778,
8.82230983,
8.15224913
],
[
3.57118296,
6.04681531,
11.19786497
],
[
2.80431067,
0.03386992,
6.64349065
],
[
9.66946603,
4.79274717,
0.50183465
],
[
1.89174648,
3.73334429,
4.83390177
],
[
2.81362493,
3.32076487,
10.39234578
],
[
4.97361915,
1.53302638,
10.35176129
],
[
8.81925584,
0.79470117,
1.13486381
],
[
5.57720439,
3.84141881,
1.03921113
],
[
8.57024522,
9.52371147,
1.14065491
],
[
11.00564543,
9.82322028,
10.72399313
],
[
2.70489953,
5.09214846,
2.27515742
],
[
2.12499645,
8.78377531,
0.07937733
],
[
6.52545825,
4.2801627,
5.34244068
],
[
10.08653559,
7.68514046,
3.51152313
],
[
8.4344431,
10.5345057,
4.1458434
],
[
1.38709621,
0.85904611,
10.04704984
],
[
3.39321599,
10.55541564,
10.18470309
],
[
9.80616115,
6.28198847,
8.80948342
],
[
9.76027375,
4.49204582,
6.16105208
],
[
8.48265544,
6.85828852,
1.34931363
],
[
6.15772051,
9.70932079,
1.37219219
],
[
6.1749506,
5.92171214,
2.75022906
],
[
5.16156938,
8.62540552,
4.5850867
],
[
2.0905102,
8.86880507,
5.46300251
],
[
10.03628076,
1.01409487,
10.13344322
],
[
6.65231411,
6.09587408,
10.99980935
],
[
4.26436693,
8.84099498,
7.13442843
],
[
0.19886036,
10.96024486,
8.23508243
],
[
5.04427964,
4.44934814,
9.45320156
],
[
1.97730952,
1.49240496,
3.83134299
],
[
1.48556859,
2.7846181,
7.77817557
],
[
0.35882207,
6.355942,
0.60418616
],
[
3.53167896,
11.18930357,
1.30133128
],
[
5.89705054,
0.79401267,
2.66516815
],
[
4.38488718,
1.82393889,
4.84025765
],
[
6.71885177,
7.02807351,
8.41097745
],
[
7.79191344,
11.20749793,
9.58464429
],
[
3.79403795,
6.56762968,
4.8455575
],
[
0.46019572,
1.03609471,
5.94046311
],
[
1.6950785,
7.32936106,
3.08507689
],
[
8.63197235,
4.54303797,
2.88408964
],
[
10.84730544,
3.34601912,
9.89711467
],
[
3.1954589,
2.29011673,
1.41914173
],
[
7.74054967,
3.27114132,
11.20924789
],
[
11.20741511,
2.44125827,
1.53469273
],
[
3.66510256,
10.61952719,
4.0075115
],
[
7.83905944,
1.97271822,
5.40558118
],
[
5.28594644,
8.28002336,
10.50459433
],
[
6.67709603,
2.24052139,
8.07688337
],
[
4.02948403,
3.08483399,
7.07769004
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4917"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9780295802485490731826067
|
9780295802485490731826067760137846495645939600170031810277339247640656837517353475919233932987813299112784824803745687621165641660243113100258317515343932
| 2025-04-16T20:47:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.914835
|
[
[
-0.08651058,
0.31472909,
-1.26974397
],
[
-0.60354537,
0.66236346,
1.27480818
],
[
1.20893817,
0.85662041,
0.67029847
],
[
-0.12980753,
0.68349839,
0.25270464
],
[
-0.26299742,
1.23739511,
-0.61535874
],
[
0.5136782,
0.4175787,
-0.24959741
],
[
-0.07339261,
0.06468607,
-0.21963456
],
[
-0.72930314,
-0.59031759,
-0.61868562
],
[
0.09952067,
0.11136571,
-1.03158043
],
[
0.61776902,
-0.28864893,
-0.33864054
],
[
0.44654085,
0.37017136,
0.23786092
],
[
-0.1668309,
0.02847203,
0.82280917
],
[
0.71390813,
0.30279945,
-0.71061684
],
[
-1.34965411,
-0.20099289,
-0.14227716
],
[
-0.35991816,
-0.89345731,
0.828627
],
[
-0.25288165,
-0.00468862,
0.85562911
],
[
0.50699897,
0.11379852,
0.33746385
],
[
0.32001108,
0.08541655,
-0.15840484
],
[
-0.71406728,
-0.3220522,
0.63160933
],
[
-0.27549037,
0.03929819,
-0.45570935
],
[
-0.33776605,
-0.13911826,
0.61484354
],
[
-0.03688801,
0.21226516,
-0.20084474
],
[
2.22494376,
-0.12831781,
0.1840314
],
[
0.15429567,
0.34954812,
-1.74947592
],
[
0.4513677,
0.05588701,
-0.20218727
],
[
0.87554158,
0.68163282,
0.49554036
],
[
-1.53330783,
-0.0908419,
-0.2691643
],
[
0.33834302,
-1.16988258,
0.33768181
],
[
-0.5732842,
-1.31374451,
-0.30413009
],
[
-1.5746646,
-0.66089091,
0.8164841
],
[
-0.72672996,
-0.21524516,
1.06346112
],
[
0.09092912,
0.26764813,
0.24720435
],
[
-0.08531322,
0.36015908,
-0.39396562
],
[
-0.08333844,
-0.33547039,
-0.2303479
],
[
0.87409265,
-0.12474802,
0.84613464
],
[
0.50492098,
0.05080874,
0.48747339
],
[
-0.19240438,
-0.81524231,
-0.34673257
],
[
-1.03262704,
-0.27572279,
-0.69034731
],
[
-2.24001279,
-0.55504126,
0.80305242
],
[
-0.87851486,
-0.53798057,
-0.59909517
],
[
-0.14796118,
0.09157615,
-0.19759861
],
[
-0.00757065,
-0.73683721,
0.09471798
],
[
0.29498403,
0.38081915,
-0.67202967
],
[
0.17376657,
0.58892403,
-0.41352965
],
[
-0.26219437,
0.03299528,
-0.14701831
],
[
0.39352516,
-0.25859815,
1.1267859
],
[
0.04397167,
0.03731843,
0.04267671
],
[
-0.3082876,
-0.02791048,
0.34905046
],
[
0.17637751,
0.07661407,
0.23802848
],
[
-0.19090592,
1.11797357,
-0.49463459
],
[
1.28860903,
0.40834583,
-0.35976863
],
[
0.51922931,
0.08216448,
-0.10375437
],
[
0.28555046,
-0.06380813,
-0.39194135
],
[
-0.73481438,
0.03052978,
-0.63494742
],
[
0.15125431,
0.80471252,
0.47715994
],
[
-0.41462481,
-0.43590445,
0.41977528
],
[
0.65507498,
-0.07311741,
0.32267697
],
[
-0.30902223,
-0.19556373,
0.04464385
],
[
0.13786069,
0.29129736,
-1.20547656
],
[
-0.42987523,
-0.32406098,
0.27127764
],
[
-0.69568737,
-0.16269052,
-0.75051716
],
[
0.76880603,
-0.25447218,
0.37579869
],
[
-0.22607688,
0.94386157,
-0.24943425
],
[
0.304741,
-0.55512454,
-0.04739612
],
[
-0.18218598,
-0.35071849,
-0.02427514
],
[
0.02084401,
-0.56571855,
0.61619811
],
[
0.51015527,
0.41515138,
0.04150908
],
[
0.41617532,
0.46549032,
-0.03899638
],
[
-0.3607993,
-0.92816322,
-0.29834538
],
[
0.45416334,
-0.62840772,
-0.94629313
],
[
-1.04271466,
0.59739428,
0.58293431
],
[
-0.30806228,
0.03535076,
-0.08158823
],
[
0.00649748,
-0.45427718,
0.60668446
],
[
0.03956854,
0.12150535,
0.51240688
],
[
-0.78398539,
0.4901285,
0.57341087
],
[
-0.12499909,
0.22028814,
0.26221374
],
[
0.82215505,
-0.6826545,
-0.12645862
],
[
-0.05480965,
0.35529005,
0.55416893
],
[
-0.64530329,
-0.30134072,
-0.19962633
],
[
0.78805269,
-0.22896415,
-0.05172623
],
[
0.07755799,
0.58425901,
0.44093898
],
[
1.56339432,
0.99272278,
-0.73500948
],
[
-0.01148733,
-0.25448087,
0.60740627
],
[
0.25248295,
0.6371565,
-0.10095839
],
[
0.37909654,
-0.00172311,
-0.57479301
],
[
0.50129557,
-0.21761152,
-0.29564408
],
[
-0.30775199,
0.24114088,
-0.02523191
],
[
-0.75437203,
-0.79701542,
-0.03976098
],
[
-0.53441964,
-0.10688548,
-0.38112504
],
[
1.12488766,
-0.5637215,
0.6486918
],
[
-0.20837713,
-0.12070703,
-0.08155469
],
[
-0.36550098,
0.04217565,
-0.37788936
],
[
0.51885061,
0.28895193,
0.53255099
],
[
0.42893461,
0.11730352,
-0.12738186
],
[
0.76443085,
0.12852437,
-0.41548832
],
[
0.0732416,
0.09045138,
-0.19987546
]
] |
[
[
0.02195601417678607,
-0.0051855162858708975,
0.004145101534863191
],
[
-0.0051855162858708975,
0.020983864995616344,
0.009402881070925686
],
[
0.004145101534863191,
0.009402881070925686,
0.022335869594783692
]
] | true
| null | null | null | null | null | 2.443485
| 0.883006
| null |
CO_2758167789122665899310818
|
2758167789122665899310818065700680513009024381606343735813042817465609399414978312688015482487466624642213591938320819613027864774660477066525513971765183
|
6806228442732528180137244210108158961843250432998514665094484972167171056835053154764259681140167281878946862774650536446077118288503635207377620211728355
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20401791,
1.61757826,
8.92947425
],
[
1.04508221,
10.38632673,
6.19525996
],
[
1.87984887,
5.57437744,
4.07249305
],
[
2.23606389,
6.9542258,
1.00014117
],
[
10.87727731,
5.30651343,
10.32070812
],
[
9.11859006,
8.63075454,
4.93722512
],
[
7.48319348,
0.15641023,
7.77988361
],
[
5.81864596,
2.52219613,
6.15053032
],
[
9.66457688,
2.56953926,
0.28839973
],
[
9.69143335,
0.75424504,
5.37244145
],
[
1.37511,
9.8750736,
9.57390082
],
[
5.93668357,
6.38548029,
4.61657718
],
[
4.43079702,
10.18327659,
5.97452779
],
[
6.26492435,
2.78625873,
9.91144463
],
[
5.2907572,
6.58557648,
9.49906347
],
[
10.92812343,
5.95725271,
7.15223372
],
[
7.29425429,
5.04747786,
1.15574678
],
[
3.90049959,
0.96698116,
3.01443318
],
[
8.38579616,
7.8571388,
8.16270994
],
[
10.10385122,
6.13782083,
2.27710168
],
[
2.43197234,
2.09145951,
5.88553235
],
[
4.17813375,
9.48779634,
0.24874596
],
[
0.46145749,
2.81919272,
3.303708
],
[
9.22238812,
10.62788692,
10.9123476
],
[
2.66844647,
7.54529302,
7.0004421
],
[
3.0758015,
1.11340247,
11.09522978
],
[
3.11301103,
4.1563306,
8.66042641
],
[
3.70954068,
4.18615156,
0.71351576
],
[
7.27179244,
8.28403833,
0.36063196
],
[
7.52618097,
11.11278367,
2.31511912
],
[
3.52421823,
8.45884458,
3.69494221
],
[
8.53969078,
3.88767805,
4.86517292
],
[
0.9291988,
5.40456673,
8.80825575
],
[
7.60057749,
7.37463236,
5.07999514
],
[
5.77929243,
0.25878927,
6.40343389
],
[
10.54943851,
10.13432205,
5.36834162
],
[
3.81786796,
8.20907692,
1.77011786
],
[
0.12946856,
4.94972479,
3.3674135
],
[
10.19323662,
2.50796338,
4.3026437
],
[
3.65964726,
6.20948342,
8.27254812
],
[
9.86989792,
7.62880166,
6.65955799
],
[
8.02157217,
9.62703381,
7.20350742
],
[
1.27372015,
6.18288639,
6.08253217
],
[
8.35300255,
8.66948631,
10.04015592
],
[
9.25472629,
0.93648812,
7.28336206
],
[
1.23990053,
8.71449545,
7.741731
],
[
3.53952728,
5.98032251,
11.07222274
],
[
2.85648552,
0.10484718,
6.29225225
],
[
9.55186314,
4.74000607,
0.58540097
],
[
1.87844525,
3.63742288,
4.77545715
],
[
2.60615014,
3.28334562,
10.47278299
],
[
4.82203848,
1.57957894,
10.38454844
],
[
8.65328789,
0.94681501,
1.17748433
],
[
5.66262558,
3.92385874,
0.93731416
],
[
8.59983665,
9.61402068,
1.17896612
],
[
10.97411393,
9.84637618,
10.42289456
],
[
2.53031613,
5.09023162,
2.07588047
],
[
2.25189241,
8.51660274,
11.02077593
],
[
6.57413239,
4.44020168,
5.66640274
],
[
10.11162692,
7.70432185,
3.52862463
],
[
8.51221265,
10.71887115,
4.1307317
],
[
1.28879819,
0.74375263,
10.24610915
],
[
3.31556018,
10.54476722,
10.07071104
],
[
9.752778,
6.37818157,
8.94625898
],
[
9.77924338,
4.71326573,
6.18758963
],
[
8.40746189,
6.96101311,
1.39670968
],
[
6.07738878,
9.67846963,
1.27741075
],
[
6.09796041,
5.78350181,
2.82359992
],
[
5.24579485,
8.5255046,
4.78489421
],
[
2.3375394,
8.94827734,
5.45116302
],
[
10.09915444,
1.05239431,
10.26009854
],
[
6.68286016,
6.25982673,
11.03856729
],
[
4.14218463,
8.84591507,
7.36192865
],
[
0.59503494,
11.08693383,
8.04033039
],
[
5.18230303,
4.32474913,
9.29317833
],
[
1.8891323,
1.3675192,
3.64546074
],
[
1.47074784,
2.87891101,
7.82771913
],
[
0.30233123,
6.32294434,
0.59796827
],
[
3.6394665,
11.17136629,
1.26603667
],
[
5.90868836,
0.82848906,
2.7056611
],
[
4.32496655,
1.9535246,
4.81746882
],
[
6.68276307,
6.78186673,
8.20131164
],
[
7.68819106,
0.00563464,
9.6789159
],
[
3.74313507,
6.36913537,
4.76002539
],
[
0.37138847,
1.0637208,
5.893732
],
[
1.72465588,
7.40017676,
3.07267387
],
[
8.692072,
4.72019511,
3.0586966
],
[
10.96273555,
3.37807404,
10.06134535
],
[
3.42224558,
2.33793786,
1.5301617
],
[
7.78048951,
3.38884029,
10.96877171
],
[
11.22272711,
2.53599688,
1.48611841
],
[
3.84760837,
10.43834138,
3.94353262
],
[
7.68834174,
2.06558904,
5.18036998
],
[
5.37591327,
8.35610266,
10.42537188
],
[
6.53947348,
2.1180247,
8.04386623
],
[
3.94839096,
3.09535076,
7.11891023
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5640"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9756552891309926084915153
|
9756552891309926084915153057423946049835560155192226250698378335725867478664418628696923726863417284238280180745158705623417781349837403532582554565296492
| 2025-04-16T17:20:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.548885
|
[
[
0.66906787,
-0.70154906,
-0.19277476
],
[
-1.53544363,
0.53956092,
-1.00781112
],
[
-0.37526809,
0.23489061,
1.11120562
],
[
-0.1999264,
-1.24179677,
-0.36591404
],
[
0.51844177,
-0.47878592,
-0.1163616
],
[
1.31330808,
0.66685875,
-0.17508563
],
[
-1.11861055,
0.84398397,
-0.9378301
],
[
-0.65583568,
-0.43069046,
-0.10993768
],
[
0.32518499,
-0.41153954,
-0.15143001
],
[
0.05407157,
-0.72118435,
1.2183848
],
[
-0.89982273,
-0.44451185,
-1.24639112
],
[
-0.32051711,
-0.6537409,
-0.40575383
],
[
0.94219639,
0.08194619,
-1.37864446
],
[
-0.9565095,
0.44362436,
1.00940636
],
[
0.5225756,
-0.8103283,
1.66498036
],
[
1.43799941,
0.9959665,
-0.85715039
],
[
-0.85162937,
-0.13574005,
-1.03228891
],
[
-0.86173306,
-0.71337915,
0.09520027
],
[
0.41616039,
-0.1216511,
1.11476426
],
[
0.17635944,
0.21012133,
0.98594587
],
[
0.07024076,
0.2958231,
-0.12144434
],
[
0.44640475,
-0.37201866,
-0.09807043
],
[
1.27728358,
0.37719627,
-1.06052763
],
[
1.44493697,
-0.52018945,
1.46606591
],
[
-0.38773487,
-1.16199627,
0.26738024
],
[
0.07655802,
0.85436718,
-0.22538885
],
[
-0.73895529,
0.44256094,
0.11367864
],
[
0.56518844,
1.38723364,
-0.16778305
],
[
-0.90314398,
1.46309877,
-1.67741589
],
[
-0.56120438,
-0.7782814,
1.40617744
],
[
1.16090604,
-0.3698376,
1.24306472
],
[
-0.39678669,
1.16757547,
0.13900771
],
[
0.20446882,
0.25260672,
0.33228205
],
[
0.15301419,
-0.31902728,
0.1440353
],
[
0.11249865,
-0.78767063,
0.2730749
],
[
0.40451838,
0.34780969,
0.05681438
],
[
-0.13394497,
-0.19753188,
-0.04742245
],
[
-0.57355155,
0.62940724,
0.26510412
],
[
-1.10641977,
-0.10746057,
0.01103915
],
[
-0.03615677,
0.46622119,
-0.41327779
],
[
0.55422684,
0.07632473,
-0.49334704
],
[
-0.47073471,
-0.47483344,
0.0322846
],
[
-0.82721185,
0.20308434,
0.71839232
],
[
-0.05638663,
0.03068351,
-0.43716454
],
[
0.65642375,
0.10710108,
0.00520611
],
[
0.33500718,
-0.5255662,
-0.52850188
],
[
0.47494302,
0.3598501,
-0.59879212
],
[
0.02695628,
0.9834746,
-0.27993623
],
[
0.2123219,
0.10314349,
-0.43693273
],
[
0.72307549,
0.38796677,
0.17555578
],
[
0.25834991,
-0.10393774,
-0.15044395
],
[
0.65983028,
0.55322346,
-0.79027359
],
[
0.93935884,
0.98957929,
-1.30557333
],
[
-0.69390362,
-0.24694969,
0.67349385
],
[
0.04921625,
0.24634488,
-0.67464899
],
[
-1.61462207,
-0.0667244,
0.09725199
],
[
0.3974422,
-0.46309395,
0.9149119
],
[
0.04163689,
0.96363482,
0.08920756
],
[
0.62695441,
-0.3247964,
0.00600538
],
[
-0.2637708,
-0.23024854,
-0.62452298
],
[
-0.41065199,
-0.13652461,
0.2407138
],
[
0.86609652,
-0.00014703,
0.26680688
],
[
0.98477055,
0.60472546,
-0.31968117
],
[
-1.12473166,
0.77023466,
-0.57336154
],
[
-0.72898489,
-0.99121165,
-0.24367677
],
[
1.96459854,
-2.01006634,
1.84931176
],
[
-1.07943871,
-0.95430003,
-1.10960024
],
[
0.05849135,
0.00597174,
0.36918979
],
[
-1.05300741,
0.01015263,
-0.06909551
],
[
0.5947743,
-0.52838752,
-0.22546807
],
[
0.01927838,
0.11782931,
0.68668019
],
[
-0.32549535,
0.89635793,
-0.12248311
],
[
-0.12860986,
0.17481905,
-0.2430225
],
[
-0.35936734,
0.3968879,
1.12456673
],
[
0.34931608,
-0.19753048,
0.56728606
],
[
0.71201949,
-0.82887697,
0.10945351
],
[
-0.15068008,
-0.50677132,
-0.47394502
],
[
-0.32471006,
0.44154267,
0.78031502
],
[
0.13782439,
0.72505053,
0.81888254
],
[
1.24159462,
0.47637343,
-0.34448012
],
[
-0.71655977,
0.18803065,
0.46046475
],
[
-0.02471443,
0.26162454,
-0.47869711
],
[
-1.18718407,
-0.11130125,
0.04717066
],
[
0.28081473,
0.03927751,
-0.5789606
],
[
-0.13928984,
-0.3620008,
0.43084734
],
[
0.75938339,
0.10991273,
-0.21278767
],
[
0.2848394,
0.13960174,
0.10227799
],
[
0.030156,
-0.52677611,
0.17094654
],
[
-0.15249217,
0.03888957,
0.14444887
],
[
-0.62909457,
-0.32522872,
-0.53206486
],
[
-0.46473277,
-0.00403106,
-0.08229762
],
[
-0.51780303,
0.32440147,
0.43528062
],
[
-0.74127994,
0.45965025,
-0.09394355
],
[
-0.09781537,
-0.50946472,
-0.25271771
],
[
0.19761347,
-0.30428603,
0.80155316
],
[
0.18213136,
-0.59753137,
-0.88769057
]
] |
[
[
0.020141617110781898,
-0.006155304634938286,
0.009034885244282302
],
[
-0.006155304634938286,
0.01716466692434213,
0.007751362545659237
],
[
0.009034885244282302,
0.007751362545659237,
0.02331521754533394
]
] | true
| null | null | null | null | null | 3.364516
| 1.027801
| null |
CO_1272680800047837221536225
|
12726808000478372215362255984169690541476811286869067681988349277870690484146228561061142162054968392403944973370177171666918554803611141244956774932263745
|
1205154213236955635842203883872264816452006609590490437484723594840362655239100717125418308992251107220786797843216832292840219393753953005676747318778873
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03702237,
1.67046086,
8.85405229
],
[
1.07815034,
10.36021914,
6.53461197
],
[
1.90737345,
5.62852771,
4.0435712
],
[
2.27260974,
7.04966345,
1.02695912
],
[
10.89219402,
5.325238,
10.27258042
],
[
9.10659501,
8.54641782,
4.96330835
],
[
7.68920324,
0.23034802,
7.74167062
],
[
5.89076762,
2.59610627,
6.14245802
],
[
9.68555558,
2.49735189,
0.28125826
],
[
9.80666656,
0.58942704,
5.2261732
],
[
1.44775837,
10.03588853,
9.84273724
],
[
5.83550536,
6.64122089,
4.51825243
],
[
4.45338055,
10.26640083,
6.12181897
],
[
6.2837723,
2.89042127,
9.91606346
],
[
5.16837493,
6.55380751,
9.40124288
],
[
10.82545844,
5.82834599,
7.16645582
],
[
7.33799735,
5.04468444,
1.24738291
],
[
4.01199585,
1.00769911,
3.02293181
],
[
8.25016478,
7.90047592,
8.13027252
],
[
10.20969574,
6.10138182,
2.08397124
],
[
2.43857158,
2.09100598,
5.85261105
],
[
4.22098109,
9.51682412,
0.31512036
],
[
0.45338723,
2.80474414,
3.38068437
],
[
9.2075088,
10.53915898,
10.81386207
],
[
2.69629949,
7.60277123,
6.97732675
],
[
3.131537,
1.12974342,
11.09807939
],
[
2.99428119,
4.10076005,
8.58540563
],
[
3.70725925,
4.10477457,
0.72023996
],
[
7.23735423,
8.13072843,
0.37815493
],
[
7.54244907,
10.97858287,
2.24989116
],
[
3.22941957,
8.63527141,
3.71531433
],
[
8.57045527,
3.70812007,
4.7826445
],
[
0.8530402,
5.20514635,
8.64830198
],
[
7.42950036,
7.56125488,
5.12399311
],
[
5.85185276,
0.31564062,
6.59810911
],
[
10.57454275,
9.9614399,
5.62570847
],
[
3.78303718,
8.23410016,
1.83591389
],
[
0.2157687,
4.82285024,
3.01050522
],
[
10.12351049,
2.35900867,
4.27481572
],
[
3.46726469,
6.12568813,
8.23003489
],
[
9.65248134,
7.47208395,
6.74121052
],
[
8.10719434,
9.66741561,
7.19752712
],
[
1.2110547,
6.35316105,
5.99884599
],
[
8.39106882,
8.65712894,
10.04640235
],
[
9.45229678,
0.94997052,
7.19218954
],
[
1.51385576,
8.82588306,
8.09159831
],
[
3.37463133,
5.90586119,
11.11358286
],
[
2.89327881,
0.02862966,
6.67935412
],
[
9.66790029,
4.71927152,
0.64902931
],
[
1.57533806,
3.77619016,
4.9725774
],
[
2.75602832,
3.2481625,
10.43764235
],
[
5.00292938,
1.53418268,
10.54829048
],
[
8.61611506,
0.80498874,
1.15632266
],
[
5.66799635,
4.01255644,
0.61077089
],
[
8.6191106,
9.53307002,
1.17279061
],
[
11.15870982,
9.9084781,
10.85097043
],
[
2.73938702,
5.21406089,
2.15398277
],
[
2.36895182,
8.4647126,
10.97485432
],
[
6.52594157,
4.37933026,
5.31784377
],
[
10.00212998,
7.39376537,
3.69536628
],
[
8.68564225,
10.58462594,
3.97862024
],
[
1.27963247,
0.90143812,
10.22086793
],
[
3.34333628,
10.62955826,
10.15110916
],
[
9.78398967,
6.19386608,
8.96612115
],
[
9.81911196,
4.66120961,
6.03298668
],
[
8.38008414,
6.91627599,
1.2830736
],
[
6.16872536,
9.72636225,
1.34634619
],
[
6.12896985,
6.0980958,
2.66749094
],
[
5.1413603,
8.57414553,
4.5677339
],
[
2.21590012,
9.00860153,
5.51019112
],
[
9.95828235,
1.05352817,
10.17348129
],
[
6.70411859,
6.13173981,
10.91564178
],
[
4.34129481,
8.70957582,
7.33490461
],
[
0.41783985,
11.06193427,
8.21464267
],
[
5.04541135,
4.39507245,
9.24820896
],
[
2.06645587,
1.70095072,
3.73324799
],
[
1.56215783,
2.70133888,
7.82267192
],
[
0.33217315,
6.41096838,
0.50747235
],
[
3.37810338,
11.07366046,
1.29115429
],
[
5.88812806,
0.61442739,
2.83308547
],
[
4.44047517,
1.95665541,
4.83522427
],
[
6.6364959,
6.8212853,
8.15114473
],
[
7.810522,
11.29707797,
9.60367748
],
[
3.60588798,
6.57391486,
4.88670835
],
[
0.55678739,
0.92297446,
5.64656594
],
[
1.54058172,
7.42423733,
3.06015732
],
[
8.51681109,
4.5318429,
2.96176696
],
[
10.71582395,
3.37727406,
9.93702052
],
[
3.46638699,
2.27623531,
1.49586897
],
[
7.8690704,
3.27165217,
11.1466605
],
[
11.25936688,
2.38382673,
1.53619424
],
[
3.72789319,
10.55126154,
4.02506143
],
[
7.85262261,
1.90559391,
5.35141573
],
[
5.40446091,
8.336504,
10.48346744
],
[
6.77186784,
2.36995018,
7.98912252
],
[
3.97655248,
3.20077076,
7.07852763
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4840"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9765506634337920722958840
|
9765506634337920722958840667860455680168371526773106349175162325771682755956229377729097375095921996548453722650574507847316022605844174162038312880447158
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.863618
|
[
[
1.69923601,
-0.42290968,
-0.6210207
],
[
0.24658542,
0.59078448,
0.6668663
],
[
0.44463755,
0.17204834,
-1.06851769
],
[
-0.30136227,
0.53111415,
0.77870252
],
[
0.06457739,
0.21052369,
0.33541284
],
[
-0.46010089,
0.3402086,
-0.48375314
],
[
0.32477988,
0.11475007,
-0.28325737
],
[
0.40978115,
-0.43844228,
-0.02446599
],
[
0.62006204,
0.85322228,
0.52078402
],
[
-1.27467041,
0.48196108,
-0.14366169
],
[
-0.67126793,
0.54997117,
0.44038222
],
[
0.82054077,
0.6193588,
0.41396221
],
[
-0.45386157,
0.04052281,
-0.56992604
],
[
-0.40452665,
-0.17151901,
0.44428604
],
[
0.50353986,
0.36258169,
0.11781126
],
[
-2.1981526,
0.12954972,
0.58566134
],
[
0.4478538,
-0.00549364,
0.60732394
],
[
-0.69410917,
-0.4312377,
-0.62866667
],
[
1.32815113,
-1.53006552,
0.54041869
],
[
-0.84013922,
-0.33006004,
1.31392728
],
[
1.17111562,
-0.28281676,
0.93390102
],
[
-0.62194777,
-0.58778983,
1.24124899
],
[
-1.36984984,
-0.68643535,
-1.19710647
],
[
0.3215482,
-1.17181091,
1.06316491
],
[
1.00267598,
0.70515159,
-0.04875948
],
[
-2.15281133,
0.21081668,
1.21959832
],
[
-0.343444,
-0.21838232,
-0.38829383
],
[
-0.48171823,
-1.18153531,
0.53168557
],
[
-0.50303447,
-0.67886141,
0.74731609
],
[
2.10184693,
-0.3360164,
-0.35319901
],
[
-0.599112,
0.02056237,
-0.06664184
],
[
-0.23977284,
-0.24771155,
-0.61616464
],
[
0.27037972,
0.18818765,
-0.85191631
],
[
0.00085006,
0.11925452,
0.03482003
],
[
0.26698152,
-0.0724928,
0.81565451
],
[
-0.4286245,
0.30887975,
0.11503414
],
[
1.25730036,
0.54601828,
-0.63069189
],
[
-0.68156782,
-0.44338704,
0.59012926
],
[
0.825997,
-0.55918257,
-0.14751679
],
[
0.00314164,
-0.18172963,
0.4929049
],
[
0.23926608,
-0.33352105,
-0.94946874
],
[
-0.58117088,
1.43980104,
-0.10895579
],
[
0.29269339,
0.22633724,
-0.53114864
],
[
-0.01639391,
0.62492052,
-0.51132248
],
[
-0.96260186,
-0.74961376,
-0.03573215
],
[
0.59868945,
-0.61621136,
-0.27283128
],
[
0.23724428,
-0.40785697,
-0.1123565
],
[
1.00908345,
-0.09786718,
-0.56337764
],
[
-0.28028362,
-0.10406701,
-0.34884076
],
[
0.10655531,
0.88869031,
0.24629972
],
[
0.12628365,
-0.6802676,
0.51808913
],
[
1.49246859,
0.18447389,
-0.44347861
],
[
-1.2739807,
-0.37675406,
-0.05963035
],
[
0.14593203,
-0.16080785,
-0.24990182
],
[
-0.71623129,
0.28244921,
-1.64852786
],
[
-0.08986186,
0.61667721,
0.09841531
],
[
0.95875787,
-0.40110457,
-0.16197045
],
[
0.34301685,
1.55692036,
-0.99781927
],
[
-0.30654984,
0.13149617,
0.06071403
],
[
0.1720433,
0.65837599,
1.22578853
],
[
-0.91766672,
-0.10807966,
0.06868179
],
[
0.14780284,
0.45729754,
0.26755289
],
[
-0.78366144,
-0.36902423,
-0.99716034
],
[
0.11845524,
-0.83608803,
0.71015974
],
[
0.92311318,
1.28697081,
0.72660996
],
[
0.22738021,
0.01674968,
0.08911346
],
[
0.56232247,
-0.19225014,
-0.28704661
],
[
-0.10306547,
-0.39050639,
0.07748937
],
[
0.12692769,
-0.63911107,
0.0659805
],
[
-0.37701015,
0.15507231,
0.23407782
],
[
-0.21355647,
-0.49484353,
-0.40696462
],
[
-0.1534025,
0.50354006,
-1.06517624
],
[
0.10055772,
-0.25732239,
0.45771811
],
[
-0.38322,
-0.37736799,
0.09579014
],
[
0.33157401,
0.82579307,
0.58936498
],
[
-0.01304569,
-0.22757703,
-0.07101501
],
[
-0.48061163,
-0.472183,
-0.3360467
],
[
0.28720117,
0.0963455,
-1.45941445
],
[
0.14852036,
-0.01842163,
0.16718019
],
[
-0.90536622,
0.72665939,
0.06072445
],
[
-0.30255874,
-0.28560853,
-0.06367693
],
[
0.19793245,
0.5996109,
-0.19359377
],
[
-0.21822754,
0.0111467,
-0.87686002
],
[
-0.00661552,
-0.08992835,
-0.1702172
],
[
0.80846318,
-0.10906956,
-0.71316027
],
[
-0.26530444,
-0.08891272,
0.46653205
],
[
-0.35773032,
-0.21375082,
0.15447202
],
[
-0.38001753,
0.21014956,
-0.03156674
],
[
-0.11662716,
0.06328656,
-0.21069839
],
[
-0.26468879,
0.37389513,
0.33677684
],
[
0.49283572,
0.55187231,
0.989162
],
[
0.35196848,
0.58838879,
0.27294221
],
[
0.04497357,
-0.16136867,
0.28307464
],
[
0.06458851,
-0.22685286,
0.01452322
],
[
0.77341066,
-0.81834773,
-0.87671851
],
[
-0.3277955,
0.21576088,
0.18151585
]
] |
[
[
0.021253999233241092,
-0.0019311132866581897,
0.006338173150304403
],
[
-0.0019311132866581897,
0.02327492884734522,
0.005102177814776911
],
[
0.006338173150304403,
0.005102177814776911,
0.024526948477364776
]
] | true
| null | null | null | null | null | 2.483236
| 0.94916
| null |
CO_1167063281842678998885539
|
11670632818426789988855398213679966797532539456992601014016293084411283181524536659503804463473580486863481743883182787044552435251275342936936791451304377
|
772741976284781489770946343394040546376123267522282028779369130775411727224385023866433176056900356222301679444107762489347869579367703477327685255884716
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26658425,
1.60226829,
8.7535577
],
[
1.11093659,
10.30590867,
6.41860948
],
[
1.87359711,
5.70445055,
4.18060212
],
[
2.19631416,
6.98308749,
1.02041619
],
[
10.73475756,
5.28739153,
10.24369335
],
[
9.28747005,
8.50014476,
4.91083758
],
[
7.58250968,
0.30085079,
7.82676948
],
[
5.76228813,
2.67552483,
6.10804133
],
[
9.65893238,
2.38819892,
0.27079417
],
[
9.92113638,
0.65096474,
5.37177844
],
[
1.43820574,
9.96441606,
9.72858057
],
[
5.92294366,
6.49251611,
4.58137026
],
[
4.52775452,
10.2998341,
5.95807977
],
[
6.24937182,
2.95461949,
9.8941836
],
[
5.13147005,
6.44186679,
9.58780931
],
[
10.92245537,
5.84768768,
7.16169718
],
[
7.29600856,
5.00098727,
1.27656058
],
[
4.03077232,
1.03658788,
3.00252219
],
[
8.17254013,
7.8976825,
8.12201521
],
[
10.18938106,
6.04479604,
2.04012248
],
[
2.33959039,
2.11240841,
5.85682519
],
[
4.25273658,
9.50430814,
0.24134833
],
[
0.55270479,
2.87173068,
3.30774767
],
[
9.24123404,
10.55795482,
10.88395812
],
[
2.67826081,
7.57092556,
6.99862722
],
[
3.21889747,
1.17247758,
11.01832682
],
[
2.87728012,
4.16327074,
8.58826533
],
[
3.72250758,
4.27577341,
0.73611119
],
[
7.28146051,
8.16964577,
0.32136714
],
[
7.49376928,
10.88856596,
2.37656551
],
[
3.44839113,
8.54076267,
3.73942351
],
[
8.56170659,
3.85375114,
4.84020916
],
[
0.858931,
5.32947344,
8.81957726
],
[
7.61207324,
7.41523906,
5.15994042
],
[
5.90838122,
0.31407136,
6.47503348
],
[
10.76655202,
10.02281083,
5.39264691
],
[
3.64172391,
8.21967537,
1.79933643
],
[
0.28485347,
4.92903941,
3.07610774
],
[
10.08235884,
2.41922977,
4.25498278
],
[
3.52885881,
6.14668224,
8.13415392
],
[
9.84759354,
7.60224565,
6.76166002
],
[
8.05126375,
9.66331126,
7.30517927
],
[
1.20506193,
6.29610577,
6.09751222
],
[
8.34134444,
8.58518958,
10.03927448
],
[
9.47588128,
1.10071745,
7.3585265
],
[
1.4163013,
8.79195853,
7.97490065
],
[
3.51865621,
6.08743413,
11.08200343
],
[
2.80918408,
0.12078525,
6.49516088
],
[
9.70074171,
4.58474171,
0.57968056
],
[
1.70107795,
3.76121284,
4.88197067
],
[
2.70650436,
3.44223012,
10.4192188
],
[
4.93058861,
1.6748761,
10.40024146
],
[
8.86320646,
0.68883683,
1.20262563
],
[
5.5924849,
3.98208357,
1.12921841
],
[
8.64896747,
9.45198907,
1.30390626
],
[
10.98095222,
9.64839658,
10.49794887
],
[
2.65921617,
5.19076858,
2.17471913
],
[
2.21384721,
8.48040551,
11.05185663
],
[
6.53219481,
4.51499371,
5.31390007
],
[
9.97529911,
7.45591067,
3.4264979
],
[
8.71386745,
10.55109047,
4.08568371
],
[
1.40484146,
0.76240674,
10.09507966
],
[
3.53226391,
10.65848476,
10.1343463
],
[
9.69357792,
6.30791014,
8.85020194
],
[
9.78597563,
4.47013084,
6.22600383
],
[
8.4538726,
6.77292012,
1.18322332
],
[
6.0795994,
9.67269133,
1.3025483
],
[
6.23872578,
6.21991918,
2.73880808
],
[
5.23027881,
8.68429698,
4.67823917
],
[
2.27013639,
8.87345845,
5.4167443
],
[
10.10670831,
0.9693172,
10.27492053
],
[
6.51031801,
6.09412763,
11.12953101
],
[
4.20045081,
8.86633772,
7.2354929
],
[
0.4658384,
11.03494206,
8.15457045
],
[
4.93622563,
4.33421882,
9.35358421
],
[
1.98056858,
1.52999267,
3.80713559
],
[
1.51584976,
2.79391978,
7.82337005
],
[
0.25216148,
6.36559115,
0.61615311
],
[
3.60761267,
11.20554358,
1.25919034
],
[
6.02893365,
0.68377478,
2.87797576
],
[
4.37949454,
2.07971439,
4.78837351
],
[
6.59357424,
6.71871819,
8.26055296
],
[
7.69645597,
11.30764617,
9.73880119
],
[
3.72794055,
6.53732131,
4.82795591
],
[
0.401216,
1.08131389,
6.01523645
],
[
1.69785028,
7.40460356,
3.07345379
],
[
8.66977782,
4.68715678,
2.98507049
],
[
10.71654145,
3.31190969,
9.85862671
],
[
3.39148472,
2.36804478,
1.51401064
],
[
7.7905446,
3.15231869,
11.13000289
],
[
11.21256042,
2.32768994,
1.49635149
],
[
3.65605206,
10.54287246,
3.94790288
],
[
7.68342064,
2.14335338,
5.36358638
],
[
5.42436807,
8.31663344,
10.43035722
],
[
6.61214994,
2.3584414,
8.07328964
],
[
3.93133681,
3.17760942,
7.03149175
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5956"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9765906990296535357499639
|
9765906990296535357499639088139426008872995422300430711887885465666045566337463265919592893530527885338185100034091788870844469939621026014568121357820037
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.595905
|
[
[
0.39875448,
0.16429071,
-0.27444032
],
[
-0.29841077,
-0.29363542,
0.22338881
],
[
0.15693312,
0.96141,
0.18643337
],
[
-0.82960159,
1.68338336,
-0.91567042
],
[
-0.89169015,
-0.36121153,
0.04575961
],
[
1.04458282,
-0.4602657,
-0.20072087
],
[
0.5464051,
-1.36328489,
2.33926954
],
[
-0.2117215,
2.23341434,
-0.46045669
],
[
1.01453864,
-0.61251202,
0.35365147
],
[
0.7761901,
-0.9962154,
0.27725909
],
[
0.23322146,
0.68858615,
-1.02021043
],
[
-1.12641522,
1.19276444,
1.34847612
],
[
-0.68358074,
-0.97523238,
0.6763798
],
[
0.65783587,
-0.02708097,
0.18893623
],
[
1.22602568,
0.85599043,
0.18809391
],
[
-0.61463663,
0.29972997,
0.49253992
],
[
0.36372926,
-0.81648231,
0.23782055
],
[
-0.65862092,
1.023033,
0.8588531
],
[
-0.8015951,
0.01937501,
1.22460324
],
[
0.28983913,
-0.01880954,
-0.16347105
],
[
1.55081508,
-1.12852249,
0.85780212
],
[
0.04666638,
-0.21221378,
-0.16609295
],
[
-0.57868359,
1.1219176,
-1.17967023
],
[
-1.46076986,
0.30021245,
-0.32315457
],
[
-0.36950955,
-0.38150676,
0.82100206
],
[
-2.15717111,
-2.25489326,
0.8142783
],
[
-0.58505803,
-1.06548203,
-0.19047043
],
[
0.31851853,
-0.14761088,
1.45972981
],
[
2.22531319,
-0.21618901,
-0.76105563
],
[
1.37828768,
-0.7546211,
-0.08358954
],
[
0.35708779,
-1.15904148,
-0.42155316
],
[
-1.15548547,
1.29214332,
-1.44527607
],
[
-0.29110133,
0.07937222,
-0.11124998
],
[
-0.05926683,
0.11774975,
0.21079815
],
[
-0.80554805,
-0.11148385,
-0.3588382
],
[
0.40157589,
0.04825364,
0.47956589
],
[
-0.11311856,
1.03071013,
-0.22604563
],
[
0.56297346,
-0.27563053,
0.63058681
],
[
-0.45334015,
-0.10040747,
0.11149514
],
[
-0.6628167,
0.31358756,
-0.37180905
],
[
-0.58187549,
-0.10175903,
-0.15298245
],
[
-0.2128566,
0.3076515,
0.01024136
],
[
-0.02340246,
-0.27162632,
-0.92793066
],
[
0.34692733,
0.12695302,
-0.59456116
],
[
0.80833753,
0.46582226,
-0.20231055
],
[
0.54653993,
-0.30476589,
-0.01764431
],
[
1.00419384,
0.39892979,
-0.62677984
],
[
0.62338822,
0.34997677,
-1.13433796
],
[
-0.12244596,
-0.44473149,
0.08195343
],
[
-0.67514795,
0.08011714,
-0.41903735
],
[
-0.00208743,
-0.49569397,
-0.44615041
],
[
1.23498676,
0.9629169,
-1.37233346
],
[
-0.28570598,
-0.17529944,
0.2663597
],
[
0.6842378,
0.7599635,
-0.00666414
],
[
-0.72040043,
0.26186145,
0.71793732
],
[
0.5592828,
-0.30869576,
0.12357167
],
[
0.78291339,
-2.35101178,
0.06734844
],
[
0.59667967,
-0.51949668,
0.17903471
],
[
0.02583664,
-0.64887381,
-0.09994946
],
[
-0.13270649,
0.7668389,
0.49706806
],
[
-0.60511534,
1.02492901,
-0.35172337
],
[
0.87882136,
0.59193226,
0.67739409
],
[
-0.29644568,
-0.61195881,
1.00539813
],
[
0.1457265,
-0.28055589,
-0.21003252
],
[
0.42765207,
0.10114134,
0.27694559
],
[
-0.03278413,
0.06894598,
0.2468121
],
[
-1.22660215,
0.50484219,
0.49796239
],
[
-0.14698855,
-0.70451792,
-1.12179911
],
[
-0.07808976,
-0.75613192,
0.33909331
],
[
0.43319162,
-0.412945,
-0.56293121
],
[
-0.94864517,
0.77485933,
0.72672971
],
[
-0.95331972,
0.267907,
-0.32643079
],
[
0.15199358,
1.16031915,
0.24232234
],
[
-0.76547025,
-0.06078425,
-0.86250766
],
[
-0.01152509,
0.06396658,
0.87045364
],
[
-0.79705655,
-0.0019098,
-0.51050223
],
[
-0.24585659,
0.43896561,
-0.03772536
],
[
0.56815074,
-0.40857774,
-0.14062716
],
[
0.03164064,
0.02836182,
-0.5705023
],
[
0.14292823,
0.07110412,
-0.6398799
],
[
0.30104875,
-0.35063854,
0.69426758
],
[
0.27065341,
-0.21567112,
-0.09309973
],
[
-0.26287034,
0.41225699,
-1.59195217
],
[
-0.06472209,
-0.34169007,
-0.37987558
],
[
0.32599741,
-0.02704612,
0.33237127
],
[
0.02654954,
0.09303669,
0.17096768
],
[
0.16800723,
-0.11995278,
0.31141375
],
[
0.38457765,
0.1862655,
-0.47945278
],
[
-0.32673888,
0.69835601,
0.15937123
],
[
-1.19585423,
0.7842726,
0.56219435
],
[
0.4078086,
-0.45103157,
0.92430242
],
[
0.2525176,
1.07222331,
-0.50400265
],
[
0.20668958,
0.42856199,
-0.10844467
],
[
-0.02892976,
-0.75919487,
0.05814923
],
[
-0.71753742,
-1.31557343,
-0.70326087
],
[
0.21973713,
-0.43398753,
-0.16039869
]
] |
[
[
0.04035745480901728,
-0.003644047163217725,
-0.005353173132508613
],
[
-0.003644047163217725,
0.031755267552584676,
0.004600758845375857
],
[
-0.005353173132508613,
0.004600758845375857,
0.030398024729434377
]
] | true
| null | null | null | null | null | 3.225055
| 1.056961
| null |
CO_1064907589218152523838659
|
10649075892181525238386597601307913754015519456724780236076404590526778182126019739741379927466597297645448602395668514542347685624766453093358875077849623
|
947192039081697546793002299487513026550526127712719811933806459826775305163933085095911893739831768555016358005590774994101365449336673289308182689662121
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18153071,
1.4195232,
8.5465617
],
[
0.96041047,
10.3730494,
6.47853828
],
[
1.85863394,
5.61402362,
4.03823079
],
[
2.28446124,
7.03571201,
1.19253802
],
[
11.32724652,
5.1541534,
10.25937775
],
[
9.24502117,
8.51247505,
4.69431796
],
[
7.58041882,
0.56500211,
8.20048685
],
[
5.90556345,
2.58073093,
6.33203449
],
[
9.64541011,
2.41887526,
0.00197429
],
[
9.61802217,
0.71652183,
5.35221639
],
[
1.4408027,
9.93905871,
9.80942791
],
[
6.10894532,
6.42227403,
4.39028571
],
[
4.45745024,
10.92685384,
6.00411502
],
[
6.07202152,
2.68606324,
10.17084297
],
[
5.16476352,
6.48090491,
9.55641841
],
[
10.94362248,
6.02224514,
7.06149388
],
[
7.21575138,
4.88961382,
1.17573732
],
[
3.93831548,
0.89825701,
3.01923464
],
[
8.48838808,
7.98370371,
8.26470286
],
[
10.11362999,
5.88526021,
2.02924735
],
[
2.26359448,
2.19542411,
6.014706
],
[
4.14927614,
9.57866716,
0.2633604
],
[
0.76528852,
2.58994605,
3.10970416
],
[
9.43019736,
10.28565302,
11.12956545
],
[
2.85891866,
7.70852851,
6.705742
],
[
2.70346271,
1.20482277,
11.24752444
],
[
2.90871374,
4.3882098,
8.48957723
],
[
3.56999811,
4.23210195,
0.4150086
],
[
7.0697564,
8.09538464,
0.4575727
],
[
7.42086361,
10.95675638,
2.26776738
],
[
3.61584235,
8.51452048,
3.85084194
],
[
8.73386003,
3.68532229,
4.81371126
],
[
1.0465461,
5.34437044,
8.42461744
],
[
7.79474798,
7.22169588,
4.96338426
],
[
6.07579471,
0.52321805,
6.89261695
],
[
10.51375416,
10.19038248,
5.37318489
],
[
3.87731513,
8.20199969,
1.81526623
],
[
0.24584594,
4.7038869,
3.04407751
],
[
10.35374747,
2.24594983,
4.20185908
],
[
3.70593097,
6.31412417,
8.10199464
],
[
9.92176415,
7.77441925,
6.65093133
],
[
8.08110261,
9.91632891,
7.89582944
],
[
1.29567772,
6.40490107,
6.00410369
],
[
8.30661597,
8.66966792,
10.27627974
],
[
9.29662365,
1.10097723,
7.33007312
],
[
1.72907679,
8.84121002,
8.00845107
],
[
3.55089105,
6.14490373,
11.16590986
],
[
2.75180534,
0.12417698,
6.88355965
],
[
9.92079105,
4.58663341,
0.34562155
],
[
2.0484531,
3.73643477,
4.78411202
],
[
1.94103116,
4.16478278,
10.51810754
],
[
4.06261379,
2.27768379,
10.62671488
],
[
8.77055033,
0.63467103,
1.07997644
],
[
5.49410417,
3.68211852,
0.74148559
],
[
8.60964759,
9.32918897,
1.35293535
],
[
11.17645801,
9.64798181,
10.95003093
],
[
2.76601589,
5.35518575,
2.14008413
],
[
2.31817719,
8.69381233,
11.14344687
],
[
6.75262607,
4.30597187,
5.39006162
],
[
10.17372057,
7.29156443,
3.45141804
],
[
8.41050184,
10.30808814,
4.01226833
],
[
1.05137476,
0.75130344,
10.15094919
],
[
3.36924062,
10.88722658,
10.11137291
],
[
10.06188407,
6.41889555,
8.95172379
],
[
9.86508274,
4.66170551,
6.0759062
],
[
8.3453406,
6.65133546,
1.32641593
],
[
6.19113306,
9.83293707,
1.06148298
],
[
6.16110261,
5.67665542,
2.67814105
],
[
5.58795919,
8.25211992,
3.77006824
],
[
1.97486347,
9.0462434,
5.38944314
],
[
9.71352303,
0.64773265,
9.88262497
],
[
6.6267134,
6.09505189,
11.01765543
],
[
4.42236964,
8.89909224,
6.2910708
],
[
0.23829071,
10.74680858,
8.31707111
],
[
4.74108748,
4.40967307,
9.47851325
],
[
2.0289921,
1.26116349,
4.05937343
],
[
1.6179595,
2.64851722,
7.91037217
],
[
0.30314559,
6.47832415,
0.57770254
],
[
3.39599898,
11.15984481,
1.41339176
],
[
5.91096096,
0.75475363,
2.92786736
],
[
4.38221058,
1.63582257,
5.09231104
],
[
6.73612344,
7.09489045,
8.35838205
],
[
6.76498638,
0.79715504,
10.09972625
],
[
3.75373749,
6.64840428,
4.92679967
],
[
0.29782569,
1.10075642,
6.23920513
],
[
1.80956758,
7.46919933,
3.14314345
],
[
8.66627121,
4.43481414,
2.88426411
],
[
10.64698798,
3.12889212,
9.70551225
],
[
2.86843027,
2.34768841,
1.70968026
],
[
7.83234815,
3.1777431,
11.0898948
],
[
11.21041132,
2.3172748,
1.33497336
],
[
3.88352701,
10.48393025,
4.13054873
],
[
7.85300193,
1.88663108,
5.30700751
],
[
5.31771654,
8.36287184,
10.47667446
],
[
6.79282286,
2.81675539,
8.20280737
],
[
3.95844118,
3.37350041,
6.99236696
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1467"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9764721183648998991862557
|
9764721183648998991862557104158402181917713169958594650806328069172472840868900596685334877396359281540642673921433548981750288957973892567426417666639212
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.307662
|
[
[
-0.96296906,
1.33553196,
0.15959394
],
[
-0.48453558,
0.06804063,
-0.54912514
],
[
0.43538296,
0.9885853,
0.18741365
],
[
0.45275133,
-0.76907184,
-0.64523421
],
[
0.0342746,
0.26318299,
-0.85299932
],
[
-0.4855902,
-1.39361464,
-0.00994509
],
[
0.06478286,
0.16778171,
-1.04811268
],
[
0.31184106,
-0.26926008,
0.18299348
],
[
0.49517781,
-0.52409074,
-0.38065953
],
[
-0.17360443,
-0.9386184,
0.22004636
],
[
0.09856592,
0.67953874,
-1.64825468
],
[
-0.19715007,
1.53787658,
0.62240762
],
[
-0.81296871,
-0.19456354,
0.75512924
],
[
-2.46969563,
0.08780325,
0.55076442
],
[
-0.47763063,
-0.38822413,
0.43818762
],
[
-0.35740942,
-1.50830101,
-0.86552121
],
[
0.83025253,
-1.10980026,
1.59783477
],
[
-0.58172221,
-0.09760221,
-1.41996538
],
[
1.45091629,
0.85081332,
0.63538746
],
[
0.37495382,
0.87226932,
0.58831661
],
[
0.29307649,
-0.75385739,
0.53867308
],
[
0.54867214,
0.72672036,
-0.12532253
],
[
-1.07243849,
-0.16060758,
-1.49577352
],
[
0.43298085,
-0.50817391,
-0.48617406
],
[
-0.77328781,
-0.88722756,
-1.97193842
],
[
1.88623062,
0.3215726,
0.80539083
],
[
-0.20842789,
-0.77098848,
1.02400981
],
[
-1.64952708,
-0.23367675,
-0.87272909
],
[
0.62809903,
-0.05958676,
-0.21067657
],
[
0.05257834,
0.82855214,
0.03377034
],
[
-0.56381153,
1.68169649,
-0.23041406
],
[
1.53405873,
1.25769291,
0.51004955
],
[
0.36854885,
0.01002344,
0.29222476
],
[
-0.49862284,
-0.14356031,
-0.24949805
],
[
1.31020376,
1.15295734,
0.38182777
],
[
0.62093487,
1.04266618,
0.13143092
],
[
0.03358512,
-0.88496124,
0.78655151
],
[
0.4380587,
-0.2777005,
0.28601555
],
[
0.19500578,
-0.32396224,
0.13756003
],
[
0.23879583,
0.73083184,
0.06592419
],
[
-0.5773597,
0.14180521,
0.8586231
],
[
-0.00947574,
1.01399398,
0.10957131
],
[
-0.10900594,
0.31970019,
0.34572338
],
[
-0.19655688,
-0.18242848,
-0.26098627
],
[
0.19039986,
-0.47724906,
-1.09353042
],
[
-0.34997939,
0.14147622,
1.73188477
],
[
0.19492209,
0.15988437,
0.51399427
],
[
0.28638645,
0.11839784,
-0.78238367
],
[
-0.69767259,
0.29138987,
-0.0434315
],
[
-0.09258557,
0.51969468,
-0.21765346
],
[
0.16110787,
0.5601595,
-1.31711657
],
[
-0.1706448,
0.8927178,
0.47642043
],
[
-0.45748767,
-1.0986023,
-0.10383805
],
[
0.80265204,
-0.83408032,
-0.15698897
],
[
1.13387523,
1.13440622,
0.06106622
],
[
-0.80686029,
-0.1362616,
0.56609033
],
[
0.06213247,
-0.37971077,
0.36344008
],
[
0.28704222,
0.10455828,
-0.18125964
],
[
-0.73650397,
-0.72425191,
-0.03896227
],
[
-0.02834301,
-0.2446339,
-0.56877511
],
[
0.12068371,
-0.31898174,
0.59569159
],
[
-0.11566451,
-0.56602115,
0.19796876
],
[
-0.12014516,
0.30184176,
0.27340343
],
[
0.90885059,
-0.39883173,
-0.35748863
],
[
0.36115428,
0.83010559,
-0.47118199
],
[
-0.42022128,
0.10298127,
-0.99350629
],
[
-0.78121982,
0.21433844,
-0.34340181
],
[
-0.62725503,
0.25185867,
-0.03177363
],
[
0.99288854,
1.09231619,
0.46746677
],
[
1.1099744,
-0.31823524,
-0.21238573
],
[
0.7110256,
0.12717997,
0.60513536
],
[
-0.84783496,
1.09799282,
-1.99413771
],
[
0.30866152,
0.19092168,
0.02615826
],
[
0.06593518,
-0.36440258,
0.96736586
],
[
0.73032821,
-0.61571845,
0.38327958
],
[
0.16786168,
-1.16590544,
0.23510052
],
[
-0.66381923,
0.05544238,
0.69334013
],
[
-0.42042352,
-0.22022337,
-0.14732419
],
[
0.24975528,
0.54401422,
-0.10064441
],
[
0.7136062,
-0.23458436,
0.02566513
],
[
0.30021775,
0.5683625,
1.12502596
],
[
-1.2881436,
-0.91886562,
0.26228229
],
[
-0.74005429,
-0.02409179,
-0.22368351
],
[
-0.97250995,
-1.74902493,
0.20426947
],
[
0.18162983,
-0.15016705,
-0.09980244
],
[
-0.26664669,
0.27249167,
-0.2141812
],
[
0.27387775,
0.11405433,
0.38669292
],
[
0.17666873,
0.04845906,
0.76448977
],
[
0.48248741,
-1.0437308,
0.6523765
],
[
-0.41268606,
0.21580394,
0.23330517
],
[
0.49243877,
0.06856514,
1.13794456
],
[
-0.19162125,
-0.38240177,
0.25882069
],
[
-0.84519514,
-0.76510486,
0.46107876
],
[
-0.93671938,
-0.05705989,
-0.59091788
],
[
-0.33311107,
-0.33576301,
-1.5747591
],
[
1.29416152,
-0.19281123,
-0.72905209
]
] |
[
[
0.02675923365964023,
-0.005174540354895684,
0.0007315701994295385
],
[
-0.005174540354895684,
0.02026848560790084,
0.010240150784254911
],
[
0.0007315701994295385,
0.010240150784254911,
0.03137631314011994
]
] | true
| null | null | null | null | null | 2.531886
| 1.096249
| null |
CO_9894835027778618759063263
|
9894835027778618759063263777262923666127526473083463397337810584584635427880096470293859793955519378757465120568453438032390208441499089520948207681852411
|
317939164737315045431689664879333794213099582301182420738454518263084023326593065018044663464268533312885417304383487746610288363535214205212577992557060
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01859225,
1.43122107,
8.49730931
],
[
1.06721891,
10.31133258,
6.40874745
],
[
1.90624083,
5.58013455,
4.17523939
],
[
2.1670045,
7.03754388,
1.09545147
],
[
10.84212466,
5.32593568,
10.24806168
],
[
9.21883132,
8.74845668,
4.79836006
],
[
7.49831311,
0.1641635,
8.02026066
],
[
5.72868321,
2.48304573,
6.19760495
],
[
9.7468071,
2.54219743,
0.10969623
],
[
9.68189523,
0.83366112,
5.43447799
],
[
1.39124634,
9.91695306,
9.79204034
],
[
6.08625313,
6.35786519,
4.5892196
],
[
4.5783898,
10.24524481,
5.79696823
],
[
6.31338798,
2.82948822,
9.96332083
],
[
5.33958303,
6.44258236,
9.56130281
],
[
10.8903575,
6.06266478,
7.12928402
],
[
7.35549992,
4.98429352,
1.20000793
],
[
3.88895398,
0.97244642,
2.95110042
],
[
8.33275324,
7.88956975,
8.17501473
],
[
10.11965357,
6.03123876,
2.19902249
],
[
2.40140838,
2.09002179,
5.89855465
],
[
4.13463666,
9.5074121,
0.24665441
],
[
0.53639749,
2.83705455,
3.29124379
],
[
9.24217915,
10.67554785,
11.0154481
],
[
2.9155569,
7.64107746,
7.07970579
],
[
3.0233663,
1.2275418,
10.92990364
],
[
2.84471639,
4.220469,
8.57138124
],
[
3.74409864,
4.25457265,
0.76436868
],
[
7.26073072,
8.15995799,
0.41422844
],
[
7.40545157,
11.01155492,
2.24617552
],
[
3.43030916,
8.3286805,
3.7780728
],
[
8.51004021,
3.85357145,
4.83424279
],
[
0.90754067,
5.41717199,
8.67882923
],
[
7.71544724,
7.39770873,
5.05410315
],
[
5.74370676,
0.28179675,
6.60696146
],
[
10.54371391,
10.18839494,
5.4310201
],
[
3.64953858,
8.3520997,
1.77332027
],
[
0.16852968,
4.89477443,
3.23736158
],
[
10.14674196,
2.43160923,
4.25806181
],
[
3.64948522,
6.09733967,
8.16278188
],
[
9.94572354,
7.71389906,
6.5655805
],
[
7.89905485,
9.60903206,
7.30265991
],
[
1.29217315,
6.24937284,
6.02653416
],
[
8.40735256,
8.67879626,
10.09999929
],
[
9.2574021,
1.00365118,
7.44548511
],
[
1.54767164,
8.77903038,
7.85459962
],
[
3.40270845,
6.00689473,
11.01341875
],
[
2.81261116,
0.05065148,
6.50865585
],
[
9.78474286,
4.67581929,
0.54871146
],
[
1.83144653,
3.70518515,
4.86334704
],
[
2.74417444,
3.31612643,
10.43372062
],
[
4.95446473,
1.44515982,
10.29490099
],
[
8.77090721,
0.88043868,
1.13041197
],
[
5.61389571,
4.05395813,
0.90620933
],
[
8.49088489,
9.53132074,
1.24026636
],
[
11.11057611,
9.98761853,
10.81280537
],
[
2.79906475,
5.27195014,
2.19733235
],
[
2.21686484,
8.53431446,
11.04026797
],
[
6.63538696,
4.49453243,
5.4601247
],
[
10.1649652,
7.59943796,
3.58880199
],
[
8.41173109,
10.7113677,
3.98884641
],
[
1.35992829,
0.90456202,
9.88732753
],
[
3.33130441,
10.58157602,
10.01382876
],
[
9.6865715,
6.38194921,
8.96129556
],
[
9.72085982,
4.61019842,
6.2926021
],
[
8.40177332,
6.8551585,
1.59841171
],
[
6.08766457,
9.61840703,
1.37540955
],
[
6.30488583,
5.82467408,
2.79568787
],
[
5.21724518,
8.448482,
4.65493349
],
[
2.21355241,
8.9103946,
5.40112458
],
[
9.93377699,
1.05290447,
10.02136121
],
[
6.84781276,
6.120103,
11.06184578
],
[
4.35438191,
8.89222291,
7.24660016
],
[
0.2315511,
10.80465998,
8.13167682
],
[
5.08477916,
4.39671841,
9.41013635
],
[
1.9333188,
1.52971079,
3.79900131
],
[
1.59384602,
2.77474916,
7.69492059
],
[
0.27450132,
6.45262125,
0.62934139
],
[
3.35166588,
11.16602089,
1.20272465
],
[
5.81975014,
0.8896342,
2.54499549
],
[
4.38504036,
1.89391439,
4.78264314
],
[
6.69696534,
6.95080688,
8.19836811
],
[
7.63911529,
11.2359632,
9.88933274
],
[
3.83851165,
6.55248161,
4.76300778
],
[
0.3245572,
1.13836453,
6.16996741
],
[
1.71344767,
7.33226154,
3.12683683
],
[
8.66990913,
4.54335418,
2.93392448
],
[
10.64937149,
3.42074804,
9.66673516
],
[
3.15042121,
2.42957342,
1.42050139
],
[
7.84738349,
3.23078342,
11.15608533
],
[
11.2484325,
2.47899043,
1.4076513
],
[
3.83506361,
10.50246585,
3.89657367
],
[
7.82266751,
2.08561822,
5.34167605
],
[
5.47893356,
8.21763753,
10.62232241
],
[
6.78539725,
2.24621313,
8.16307282
],
[
3.92390655,
3.16584141,
7.08930249
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5030"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9766487122482535671211530
|
9766487122482535671211530273506421035120715480670247937583495793962792909791204719175431001842691149119559461294400578344534630582044620999237176770713195
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.360649
|
[
[
1.09554537,
0.15903275,
1.18124555
],
[
-0.86526799,
-0.29671251,
-0.55973448
],
[
0.26808352,
-0.62554977,
-0.77014341
],
[
0.17118788,
0.38715835,
0.4481481
],
[
-0.11396769,
-0.83409659,
0.43608853
],
[
-0.44617586,
-0.23799571,
-1.01650915
],
[
0.72094909,
-0.39965553,
-0.67855049
],
[
-0.99137439,
-0.84700389,
1.30962134
],
[
0.80623668,
0.04369262,
-0.23280326
],
[
-0.65875566,
0.97177691,
-0.02474722
],
[
-0.91961451,
0.59442482,
0.73201566
],
[
-1.13160897,
0.2433868,
-0.10632563
],
[
0.08652228,
-0.37940452,
-0.08730978
],
[
0.58147525,
0.80239777,
0.31266773
],
[
-0.53417658,
-1.0713246,
0.06144303
],
[
0.21714685,
-0.48474653,
0.61659027
],
[
0.11434907,
0.1820997,
0.57062665
],
[
0.45260569,
-0.11704441,
1.05111343
],
[
0.89751336,
0.59540158,
-0.68034931
],
[
0.84420012,
0.1666043,
0.56009165
],
[
-0.14393606,
0.66479493,
-0.60172411
],
[
-1.25540405,
0.60118992,
-0.35575144
],
[
-0.17305947,
0.40665365,
0.71378708
],
[
1.57896887,
-0.77000963,
0.38893102
],
[
1.19572799,
-0.79688775,
-0.46338993
],
[
-1.18494635,
-1.24486197,
0.13771718
],
[
0.91237715,
-0.23729628,
0.43549918
],
[
0.55830418,
1.58375364,
-0.98889826
],
[
-0.12953256,
0.25339484,
0.01070137
],
[
-0.08280773,
1.00290482,
1.04058365
],
[
0.38586763,
-0.91631662,
-0.73797998
],
[
1.04882879,
-0.79926615,
0.28189918
],
[
-0.29257691,
0.53729267,
-0.51634907
],
[
0.3191811,
0.27890285,
-0.89774175
],
[
-0.70702637,
-0.2101253,
-1.17148744
],
[
-0.18019974,
0.33284417,
0.33836259
],
[
-0.04393606,
0.27182807,
-0.42470352
],
[
-0.34637162,
0.62427278,
0.10437578
],
[
0.20733763,
-1.10243779,
0.29339093
],
[
0.08941768,
0.24984592,
0.02190996
],
[
1.14278234,
-0.17146305,
-0.17152181
],
[
0.45956562,
0.8138742,
0.56578315
],
[
-0.0838976,
0.26569958,
1.05146471
],
[
-0.30642058,
-0.03444414,
0.00394564
],
[
-1.70820831,
-0.14452935,
-0.07385832
],
[
-0.12889411,
0.59477855,
0.03501532
],
[
-0.58926704,
-0.26719784,
0.30584507
],
[
0.17042193,
-0.34143302,
0.11371696
],
[
0.60206014,
1.33199643,
0.31607615
],
[
0.13929359,
0.33988346,
-0.01638556
],
[
0.65740645,
-0.1683077,
-0.10755629
],
[
0.66881229,
1.10029694,
-0.55592376
],
[
-0.54307286,
-0.59914418,
0.66331357
],
[
-0.0513251,
0.39038197,
-0.15404094
],
[
-0.20135635,
0.77401932,
0.09978464
],
[
-0.28289025,
-0.43615017,
-0.30649876
],
[
0.3623678,
-0.22957786,
-1.05329586
],
[
0.03471988,
0.91819527,
0.59886451
],
[
0.99380569,
1.38699922,
-1.23190425
],
[
-0.57437383,
0.34687257,
0.43608454
],
[
-0.88551641,
-0.10745395,
-0.77556489
],
[
0.1687813,
0.68147322,
-0.33164387
],
[
-0.39256987,
-1.29018986,
-0.83448496
],
[
0.11307393,
0.31722947,
-0.32205697
],
[
-0.30044601,
-0.01510378,
-0.21946459
],
[
-0.29775612,
-0.51860135,
-0.50827833
],
[
0.51523376,
-0.40529561,
0.51248646
],
[
-0.2350188,
-0.64037619,
0.46939898
],
[
0.81064981,
0.13729231,
0.36225421
],
[
-0.22894184,
-0.03639837,
1.54334304
],
[
0.0891079,
0.46305854,
0.16157965
],
[
-0.38632883,
-0.5176803,
0.1329422
],
[
-1.35242317,
-0.17342552,
0.11508147
],
[
1.05787015,
-1.04170129,
-0.33742663
],
[
0.12064946,
0.16237861,
-0.53605992
],
[
0.10634346,
0.00338603,
0.33796456
],
[
-0.06108575,
0.03610656,
-0.5969498
],
[
-1.33851771,
-0.07329299,
0.38340116
],
[
0.25391459,
-0.02092047,
-0.00026849
],
[
1.08415213,
-0.77653438,
-0.40830087
],
[
0.08708407,
-0.66070157,
-0.40099261
],
[
-0.5008403,
0.13381163,
0.12655512
],
[
-0.20595838,
-0.90840468,
0.01144087
],
[
-0.48324596,
-0.0863906,
0.62188389
],
[
-0.01623337,
0.62612771,
-0.31372363
],
[
0.40372256,
-0.57626723,
-0.40686767
],
[
-0.51464811,
0.52616312,
-0.61498515
],
[
-0.44121792,
-0.42171806,
-0.21796777
],
[
-0.22928272,
-0.39786471,
-0.2357301
],
[
-0.46251527,
-0.92352655,
-0.76093264
],
[
0.31816852,
0.06072442,
1.10182532
],
[
0.37229721,
0.38619323,
-0.14389432
],
[
-0.42586345,
0.53055574,
0.33716061
],
[
0.36375858,
-0.2736746,
-0.14236707
],
[
0.34461856,
-0.04710048,
0.2189374
],
[
-0.55705566,
0.46789258,
0.35837724
]
] |
[
[
0.04776841758668609,
-0.002060201464150587,
0.00812119016160843
],
[
-0.002060201464150587,
0.0452574356588689,
0.004925284464617748
],
[
0.00812119016160843,
0.004925284464617748,
0.034053368250222815
]
] | true
| null | null | null | null | null | 2.10452
| 0.96139
| null |
CO_7521805707484118337851585
|
7521805707484118337851585108116995949464362022834471824884595770787247123449753382825197981199808805877821052935849184102005110977565288755780444368446848
|
5838119789631161836299163111552978298800399572382424567592057250656559066337080080761184369070502420315478917801604093937014730798335553634801104623742112
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23645875,
1.3951181,
8.30017342
],
[
1.20826468,
10.28062123,
6.45342112
],
[
1.9630847,
5.68653705,
4.08035123
],
[
2.22964106,
7.1503622,
0.83375096
],
[
11.16677023,
5.12710443,
10.1533225
],
[
9.34434882,
8.47105477,
4.8751342
],
[
7.79854202,
0.34096171,
8.18010533
],
[
5.72853117,
2.56470596,
6.60469068
],
[
9.62429919,
2.40717048,
11.30285355
],
[
9.98235504,
0.61065918,
5.08657104
],
[
1.44291589,
9.78139192,
9.69159673
],
[
5.90228966,
6.64559444,
4.44535107
],
[
4.68162705,
10.75697764,
5.96095997
],
[
5.75821448,
2.43751124,
10.47158444
],
[
5.11319469,
6.54659183,
9.78157851
],
[
10.77018393,
6.03399433,
6.90522968
],
[
7.27193542,
4.76143603,
1.2519026
],
[
4.01908147,
1.18764977,
3.00759171
],
[
8.27061938,
7.73149306,
8.51278412
],
[
10.20486256,
5.72793433,
2.09987113
],
[
2.46307592,
2.09763728,
6.00923009
],
[
4.71055479,
10.15993126,
0.19396124
],
[
0.92955535,
2.63508751,
2.88159691
],
[
9.36339413,
10.3644062,
11.09858128
],
[
3.04328694,
7.6580617,
6.62379162
],
[
2.21875676,
1.22853019,
0.10767662
],
[
2.66279359,
4.32272058,
8.61712883
],
[
3.52708982,
4.17834867,
0.66769905
],
[
7.30637091,
8.05631174,
0.64218411
],
[
7.61966189,
11.05050547,
2.33280546
],
[
3.3457932,
8.83740691,
3.3551019
],
[
8.22856137,
4.00245614,
4.70834734
],
[
0.8080203,
5.18088831,
8.28499703
],
[
7.43736975,
7.67492631,
5.09887856
],
[
6.24603255,
0.43771664,
6.84740218
],
[
10.85512962,
9.89410271,
5.32517218
],
[
3.34004992,
8.86473708,
1.33086686
],
[
0.39587265,
4.60766966,
2.99985963
],
[
10.70294894,
1.8465137,
3.73026492
],
[
3.55181429,
6.26167775,
8.15695906
],
[
9.46102099,
7.65364522,
6.7613019
],
[
7.78378789,
9.67815467,
8.00522124
],
[
1.09622041,
6.52432768,
5.77483889
],
[
8.46983945,
8.5772777,
10.38945414
],
[
9.51423611,
0.92958514,
7.16362128
],
[
1.93657842,
8.84632146,
7.79919709
],
[
3.85672039,
6.27681981,
0.07073016
],
[
2.97399586,
0.10283041,
6.7034608
],
[
9.78605403,
4.38217183,
0.33839081
],
[
1.99064576,
3.72469033,
4.87549674
],
[
1.81810202,
4.3466095,
10.51156076
],
[
3.69163761,
2.23010727,
10.78226735
],
[
8.91846124,
0.68442861,
1.03856432
],
[
5.4544282,
3.7108446,
1.04941724
],
[
8.69302957,
9.39471547,
1.4551117
],
[
11.23442419,
9.99598506,
11.08311781
],
[
2.85260685,
5.31562092,
2.26213421
],
[
1.77910004,
7.9232354,
10.34407396
],
[
6.51429242,
4.12227034,
5.86073695
],
[
10.17546883,
7.12322509,
3.68197112
],
[
8.71282966,
10.54436593,
4.12179325
],
[
0.93724075,
0.7565267,
9.95249397
],
[
3.05146789,
10.83648662,
10.44992256
],
[
9.85865436,
6.25028226,
8.94879068
],
[
9.67829776,
4.75304106,
5.92733488
],
[
8.44493177,
6.67844492,
1.58549501
],
[
6.26043955,
9.80208749,
1.43532883
],
[
6.66240352,
5.35142014,
3.19319582
],
[
5.0353234,
7.82260984,
3.16751796
],
[
2.33723996,
9.07619182,
5.13361632
],
[
9.05182773,
0.60451064,
9.79439835
],
[
6.66963098,
6.19959532,
11.22302734
],
[
4.79888054,
8.83549879,
6.45728857
],
[
0.09567296,
10.63882742,
8.1955611
],
[
4.57216262,
4.39286239,
9.89194987
],
[
2.14579875,
1.2864864,
3.95744395
],
[
1.56370409,
2.62701249,
7.90020559
],
[
0.36986872,
6.20035134,
0.55801824
],
[
3.40419704,
0.12140758,
1.46636251
],
[
6.02598445,
0.98566166,
2.77032383
],
[
4.47324182,
1.77974356,
5.1871659
],
[
6.68980518,
6.68411865,
8.48663767
],
[
5.84641265,
0.52648923,
10.83566613
],
[
3.79101602,
6.45002905,
4.99212779
],
[
0.55092979,
0.92545813,
6.22163323
],
[
1.77509323,
7.55612248,
2.97053864
],
[
8.93831402,
4.22241258,
2.80797137
],
[
10.585574,
3.05778616,
9.61007177
],
[
2.84933408,
2.63836504,
1.8826177
],
[
7.66054412,
3.11444932,
0.06026868
],
[
0.29316551,
2.09665139,
0.89891401
],
[
4.20234443,
10.60990647,
4.01938793
],
[
8.42868543,
2.07801881,
4.92166976
],
[
5.39375041,
8.4949318,
10.5913259
],
[
6.52592458,
2.21252075,
8.57270498
],
[
3.95503857,
3.15468837,
7.26168127
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_411"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9766876582933460138744467
|
9766876582933460138744467597706726579528827856764255249703853413378340963620575844684274002413539859799628380032132891206626937459343718814475218530083923
| 2025-04-16T20:27:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.549083
|
[
[
0.50313489,
0.26854389,
-1.0520953
],
[
0.17984527,
0.18916688,
-1.55476845
],
[
0.57560926,
-0.77450837,
-0.91546164
],
[
-0.64364007,
-0.04668285,
0.7987869
],
[
-0.34171876,
0.98589692,
-1.11868378
],
[
0.4220286,
0.08605692,
-1.39401794
],
[
-0.53388152,
0.60225959,
0.16538985
],
[
0.21320431,
0.45499729,
-0.25569659
],
[
-0.78184373,
-0.12965284,
0.08548894
],
[
-1.1209175,
-1.19716249,
-0.08344422
],
[
0.64661944,
0.65494112,
0.36241735
],
[
0.9148171,
-2.44859304,
0.89651588
],
[
-1.18536182,
0.54574768,
0.43452251
],
[
-0.79968603,
-0.19744605,
0.48177978
],
[
0.02262275,
-0.54996366,
-0.65556336
],
[
-0.21569973,
-1.02037951,
0.11065552
],
[
-0.06070281,
1.44031663,
-0.68622695
],
[
-0.33159131,
0.82416501,
0.76295231
],
[
-0.54979561,
-0.29321487,
-0.55252906
],
[
-0.3736092,
0.24525965,
0.06660019
],
[
-0.57629261,
0.41769408,
-0.19427894
],
[
-0.37345373,
-0.22155999,
-0.40827224
],
[
0.71103353,
-0.1529984,
0.51480626
],
[
0.46659813,
-0.06490596,
0.27700758
],
[
1.03152942,
-0.02845616,
0.33145657
],
[
0.44021963,
0.56539444,
-0.73181258
],
[
0.2423611,
-0.01751911,
-0.72145654
],
[
0.47180522,
0.65947022,
0.28660798
],
[
0.71149667,
-0.64639276,
0.86742721
],
[
-0.18915088,
-0.22579142,
1.35318186
],
[
-0.09284364,
-0.31424374,
-0.32013727
],
[
-0.82511681,
-0.36660439,
-0.38226972
],
[
-0.16480136,
-0.02826796,
0.71043051
],
[
-0.54684526,
-0.21452852,
-0.04720088
],
[
0.27961077,
-0.67594079,
0.26176634
],
[
0.55685858,
0.1148829,
0.53738585
],
[
0.21047515,
0.3440317,
0.22212578
],
[
-0.48967403,
0.00003274,
0.03587729
],
[
0.40237844,
1.26752721,
-0.8746622
],
[
-0.46913944,
0.44605759,
-0.63571927
],
[
0.78222679,
0.12566779,
1.29842188
],
[
-0.20921832,
-0.37986545,
0.35051665
],
[
-0.65144108,
-0.34458891,
0.55607849
],
[
-0.18800651,
-0.2918848,
-0.8689801
],
[
-0.07350332,
0.22713655,
-0.21366621
],
[
0.57851531,
-1.00160653,
-0.18833987
],
[
0.14200164,
0.92989668,
-1.13823515
],
[
0.80386932,
-0.47361988,
-0.88153919
],
[
0.72227391,
-0.81535015,
-0.71556439
],
[
-0.29286611,
-0.34712922,
0.11312683
],
[
0.26718537,
0.90960033,
0.22128802
],
[
0.27768415,
0.48235567,
-0.19872819
],
[
-0.32098396,
0.72391304,
0.58298174
],
[
0.00179098,
0.46835198,
0.28504699
],
[
-0.20409148,
0.60551735,
0.6054253
],
[
-0.56078772,
0.54497647,
-0.35177469
],
[
0.74098756,
0.09193452,
-0.26315271
],
[
-1.09968518,
-0.5898455,
-0.37125372
],
[
-0.14449685,
-0.34280611,
-0.16399822
],
[
0.19879097,
0.49621219,
0.61518554
],
[
-0.06352254,
-0.2307212,
-0.85466358
],
[
0.10414386,
-0.25035222,
0.59691014
],
[
0.13673647,
-0.09234761,
0.73422141
],
[
-0.17350376,
0.07066948,
-0.32250369
],
[
0.52570443,
0.6794168,
0.33193513
],
[
-0.40669015,
0.62346793,
0.39341836
],
[
0.5526429,
-0.03078309,
-0.04089371
],
[
0.12220823,
-0.48444978,
-0.33025243
],
[
-1.37454062,
2.04391244,
-0.69554585
],
[
0.02750601,
-0.09391559,
0.08685348
],
[
-0.45693631,
0.17109117,
0.23937344
],
[
-0.94205109,
-0.56652221,
-0.0808437
],
[
0.1272369,
0.04958061,
-0.02684801
],
[
-0.39916374,
-0.48932187,
1.44490283
],
[
0.56161002,
-0.13283562,
0.3259452
],
[
0.61101568,
-0.00953342,
-0.57443374
],
[
-0.38793321,
-0.23270173,
0.45125041
],
[
-0.67421652,
-0.69721853,
-0.50134916
],
[
-0.4772732,
-1.09686356,
-0.18235816
],
[
0.06323714,
-0.29674462,
-0.30130961
],
[
0.35025198,
-0.52522953,
-0.7696711
],
[
0.05950963,
0.45998225,
0.60203131
],
[
0.32249275,
-0.40646399,
-0.70507692
],
[
-0.15241633,
0.22761135,
-0.13276433
],
[
0.42940234,
0.14824642,
0.61607203
],
[
0.50080295,
-0.07363216,
-0.24589931
],
[
0.24916777,
-0.31326018,
0.38324399
],
[
0.09186292,
0.19992319,
0.13547365
],
[
-0.22871333,
-1.58394232,
1.46067503
],
[
1.37413376,
-0.39218076,
-0.06095564
],
[
-0.27741847,
0.06756994,
0.50500921
],
[
0.2560598,
0.81768811,
-0.33844992
],
[
-0.06267427,
-0.00957816,
0.59993394
],
[
0.28864331,
0.64333706,
0.09121361
],
[
-0.12984485,
0.45197977,
0.37207962
],
[
0.45763308,
-0.23770666,
0.53048728
]
] |
[
[
0.02986468585848435,
-0.0035995308913697515,
-0.002011452007326657
],
[
-0.0035995308913697515,
0.025328044819264414,
0.0032192698064864938
],
[
-0.002011452007326657,
0.0032192698064864938,
0.027162857624442004
]
] | true
| null | null | null | null | null | 2.763375
| 0.920593
| null |
CO_2053968713297254951895256
|
2053968713297254951895256921028047229339514845348028893254019491532504761350451939663832336606804124687976694767313169686342843532755758789465091959512972
|
4738896162833756354299983308641232305734290703857261826034869837825065533904354264494325233553257056847431498530214385800597869098060536255877059243250546
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2865646,
1.52282503,
8.61976216
],
[
0.96027135,
10.36359421,
6.46687926
],
[
1.7843071,
5.75092391,
4.1517785
],
[
2.33564725,
7.00820239,
1.00735549
],
[
10.94594266,
5.20102488,
10.37993573
],
[
9.01118218,
8.67965583,
4.91774928
],
[
7.60970106,
0.39251638,
7.92989933
],
[
5.78105757,
2.68740206,
6.2318765
],
[
9.74550103,
2.37066712,
0.13094435
],
[
9.87778147,
0.90867589,
5.46586855
],
[
1.39707403,
9.90396508,
9.69468629
],
[
5.89896444,
6.67761979,
4.48366172
],
[
4.45806475,
10.67859006,
6.0167051
],
[
6.27150025,
2.57887764,
10.01483245
],
[
5.29114625,
6.3000063,
9.5903315
],
[
10.90825117,
6.03990371,
7.17395859
],
[
7.26054661,
4.80952545,
1.32389136
],
[
4.02768082,
0.93730113,
2.93472015
],
[
8.35798993,
7.90672099,
8.20282244
],
[
10.10963099,
6.08653569,
2.16193283
],
[
2.43679737,
2.16455471,
5.89224182
],
[
4.21973598,
9.54134512,
0.20387131
],
[
0.64717115,
2.84343762,
3.12366693
],
[
9.44227454,
10.35603185,
10.9618762
],
[
2.78126671,
7.60715848,
6.88118339
],
[
2.89853731,
1.147938,
11.09363843
],
[
2.85662918,
4.16960214,
8.63199229
],
[
3.61806668,
4.0622977,
0.68740092
],
[
7.1991656,
8.06580659,
0.25761326
],
[
7.49455861,
10.88174591,
2.14159991
],
[
3.42915559,
8.53030142,
3.78651886
],
[
8.64633064,
3.91727276,
4.87603206
],
[
0.96928989,
5.30828469,
8.62056984
],
[
7.52966775,
7.47178213,
5.30679066
],
[
5.95946435,
0.51093398,
6.63141346
],
[
10.47357787,
10.24381423,
5.38454073
],
[
3.73676559,
8.29473727,
1.78551381
],
[
0.11736021,
4.90150021,
3.2726085
],
[
10.34322379,
2.29489281,
4.15411589
],
[
3.60921014,
6.21952627,
8.25708317
],
[
9.71917807,
7.58961728,
6.60774716
],
[
8.08420521,
9.79102781,
7.4538854
],
[
1.21001714,
6.49776985,
5.99688371
],
[
8.35017333,
8.80408727,
10.06126967
],
[
9.43497627,
1.1507032,
7.47285209
],
[
1.51781533,
8.83956791,
7.93522433
],
[
3.5513857,
5.89172916,
11.20547707
],
[
2.74650096,
0.16974443,
6.78168387
],
[
9.69780838,
4.63491429,
0.55057166
],
[
1.99285854,
3.8387865,
4.75428482
],
[
2.51175085,
3.1841818,
10.40483933
],
[
4.7052725,
1.5487774,
10.53957726
],
[
8.91453227,
0.51816461,
1.01739188
],
[
5.53121684,
3.77040858,
0.89729388
],
[
8.58608359,
9.32877646,
1.14720849
],
[
11.23212656,
9.57260732,
10.95734563
],
[
2.56048786,
5.1075468,
2.1730674
],
[
2.48006787,
8.55622139,
10.97968863
],
[
6.72108833,
4.384307,
5.44877951
],
[
9.80151161,
7.49368748,
3.52430456
],
[
8.19616984,
10.39518293,
3.99925702
],
[
1.29205544,
0.74912771,
9.91293356
],
[
3.31780593,
10.65910414,
10.01100034
],
[
9.91397588,
6.3711969,
9.05481919
],
[
9.89577155,
4.60125759,
6.25294256
],
[
8.43605643,
6.68565584,
1.2215121
],
[
6.09349793,
9.69288886,
1.11230384
],
[
6.16906241,
5.91290137,
2.72878743
],
[
5.44991077,
8.37848226,
3.95712684
],
[
2.10983355,
9.02154747,
5.37869762
],
[
10.04494186,
0.81472355,
10.11524309
],
[
6.80338585,
6.04946042,
10.97307127
],
[
4.35052885,
8.89250388,
6.80635374
],
[
0.13566265,
10.83006005,
8.15835973
],
[
4.87879466,
4.21596154,
9.45788871
],
[
1.83418228,
1.42004968,
3.94237667
],
[
1.60577184,
2.77540627,
7.73962597
],
[
0.37686812,
6.432663,
0.61425416
],
[
3.57752773,
11.22672361,
1.29186805
],
[
5.9665562,
0.83108025,
2.67563314
],
[
4.32119109,
1.75857305,
5.02006952
],
[
6.74326808,
6.80819196,
8.22254787
],
[
7.21645279,
0.65772588,
9.82508433
],
[
3.68279886,
6.67732919,
4.9429913
],
[
0.40613359,
1.11581158,
6.14933313
],
[
1.69174818,
7.47548055,
3.0622611
],
[
8.62600995,
4.63389565,
2.96334857
],
[
10.67097117,
3.24045568,
9.79429662
],
[
3.07619758,
2.36083953,
1.53419242
],
[
7.71294692,
3.0959962,
0.00478175
],
[
0.04227837,
2.38050706,
1.27814094
],
[
3.86455205,
10.51016133,
4.08557211
],
[
8.03767894,
2.05923577,
5.25626551
],
[
5.31344711,
8.10800282,
10.50473867
],
[
6.73677874,
2.45417192,
7.99166804
],
[
3.9419807,
3.40472749,
6.90925507
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3831"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9768739813395314428614755
|
9768739813395314428614755535843999696427334510968496875919750966648241447642641736554121076725128778014096165520013340919317681068083594113688431188383882
| 2025-04-17T17:35:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.162447
|
[
[
0.84950518,
1.40009906,
2.66744662
],
[
1.27950189,
-1.20325952,
-0.73620367
],
[
-0.94499603,
-0.00468882,
0.23783124
],
[
-0.28960472,
0.58541219,
0.79096097
],
[
-0.16364639,
-0.85257376,
1.89801259
],
[
0.41773415,
-0.26182773,
-0.50721922
],
[
-1.46819009,
-0.74499699,
1.06703093
],
[
-0.52559664,
-0.01202735,
-1.76593929
],
[
0.57184273,
0.10033555,
-0.30279702
],
[
-0.38045741,
-0.07974634,
-0.43414572
],
[
1.95623013,
-0.86522153,
0.73339158
],
[
-0.29993329,
0.82915342,
1.05731985
],
[
-0.83219894,
-0.45035708,
-0.77852739
],
[
0.30777157,
0.24628183,
0.67711328
],
[
-0.46966987,
0.28020986,
0.22601327
],
[
0.29810814,
0.96493123,
0.14372191
],
[
-0.49821848,
-0.70472353,
-1.97849127
],
[
0.22029925,
0.36054506,
0.68653592
],
[
0.87484398,
1.05610627,
1.09526456
],
[
0.89964146,
-0.29994641,
0.0800662
],
[
0.11355428,
0.73321692,
0.00130048
],
[
-0.81053461,
0.42842447,
-0.18881878
],
[
0.74412237,
0.41678969,
0.59371968
],
[
-0.27884702,
-0.13528414,
-1.60161912
],
[
0.106863,
-0.97362923,
-0.29078128
],
[
-0.40852896,
0.43135466,
0.75104378
],
[
0.66259072,
-0.78409466,
-0.1589735
],
[
-0.45673204,
0.04374725,
0.04325616
],
[
0.35753332,
0.03982612,
-0.94403438
],
[
-0.27096381,
1.10906539,
0.61055317
],
[
-1.38234753,
0.12629577,
0.6261288
],
[
0.23463031,
0.68763332,
0.44890588
],
[
-0.30704613,
-0.35913544,
0.30587367
],
[
0.01318745,
0.15245675,
-0.10681292
],
[
-0.07519678,
-0.17791888,
0.54467411
],
[
0.45952931,
0.59633806,
0.63474254
],
[
0.48652005,
-0.3583725,
-0.84505787
],
[
-0.12060458,
-0.0606219,
-0.33744368
],
[
-0.07159958,
-1.00161441,
-0.15462232
],
[
0.05490483,
-0.64233867,
0.08247542
],
[
-0.83391687,
-1.18981155,
0.829483
],
[
0.36629668,
0.19324721,
-0.07529584
],
[
0.7083163,
0.12500104,
-0.02236333
],
[
0.17611231,
0.10739334,
-1.37654284
],
[
-0.62146115,
0.58706536,
-1.31589757
],
[
-0.83815145,
0.71032009,
0.93996263
],
[
1.05743533,
-0.52223981,
-0.70241372
],
[
-0.53007502,
-0.33883676,
-0.02087468
],
[
0.38603005,
-0.58192171,
-0.64793907
],
[
0.30238051,
-1.125509,
0.48877717
],
[
0.20720801,
-0.02222119,
-0.47305975
],
[
0.01039168,
-0.20383626,
-0.22526481
],
[
-0.01103649,
0.98105817,
0.54976822
],
[
0.89365615,
0.04872003,
0.36502733
],
[
-0.71366491,
-0.37567688,
1.08509846
],
[
-0.50190971,
-0.04325428,
0.49588312
],
[
-0.27008051,
-0.48243854,
-0.24880205
],
[
0.15391638,
0.3702107,
-0.5288209
],
[
-0.1800568,
0.08319096,
-0.83021078
],
[
-0.17043839,
0.4685304,
0.59781281
],
[
-0.69131584,
0.50953026,
-0.64436507
],
[
1.05347061,
0.46825343,
0.16891681
],
[
-0.19621852,
-0.16698653,
-0.64098077
],
[
-0.74552477,
0.84437266,
-1.53781631
],
[
-0.53835637,
0.11434464,
0.01037878
],
[
-0.81307038,
0.7208662,
-0.30525318
],
[
0.18740401,
-0.55222728,
0.41465062
],
[
-0.31004457,
-0.16011888,
0.09595729
],
[
1.74882154,
-0.51445354,
-0.41998479
],
[
-0.17770631,
0.37859892,
-0.27950724
],
[
-0.4999576,
0.29898614,
0.04694957
],
[
0.32967466,
-0.67467321,
0.78293238
],
[
0.13676178,
1.10161658,
0.14522464
],
[
0.00722916,
-0.75493254,
-1.03160324
],
[
-0.67665608,
-0.11603778,
-0.55952915
],
[
0.10701112,
0.04605879,
-0.05732951
],
[
-0.90885026,
0.11871965,
-0.1318688
],
[
0.28750834,
0.38915166,
-0.32378215
],
[
0.04020047,
-0.41699107,
0.12153937
],
[
1.1977025,
-0.46019802,
-0.62128753
],
[
-0.40561847,
-0.0841316,
0.42533352
],
[
-0.00436219,
-0.09818596,
-0.38712533
],
[
0.2169414,
-0.05707241,
-0.14272463
],
[
-0.02151107,
-0.09015792,
-0.68094949
],
[
0.60315243,
0.0942041,
-0.13491951
],
[
-0.07866482,
-0.51643249,
-0.03790896
],
[
-0.08608939,
-0.29632773,
0.35439225
],
[
-0.0607537,
-0.43612037,
-0.40241463
],
[
-0.56478998,
0.86190842,
-0.53983473
],
[
-0.75588377,
-0.17067714,
-0.33369364
],
[
-0.0619912,
-0.13612554,
0.30228047
],
[
-0.03373581,
0.02611292,
0.65372427
],
[
-0.02629928,
-0.69185404,
0.23096566
],
[
-0.10825056,
0.56285913,
0.53803736
],
[
1.04391368,
-0.10915828,
1.35563877
],
[
0.37268811,
0.51113095,
-0.22364016
]
] |
[
[
0.03271720060040961,
-0.0038637217517935216,
0.0018337246167860197
],
[
-0.0038637217517935216,
0.02811424448791957,
0.008769207806180965
],
[
0.0018337246167860197,
0.008769207806180965,
0.02803596193256848
]
] | true
| null | null | null | null | null | 3.130049
| 0.984212
| null |
CO_1269811510958417055642569
|
12698115109584170556425691146310191154186322316058253141807855504772810872529799628918294339576969261524602449510674372188777481960569879260092343669767899
|
4975554748758793070221416275457128426167171058369176409910273490152167189070146544136194381860492598806113096765018464683597775850093552375941631975332610
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16721083,
1.40312197,
8.32168201
],
[
0.95038371,
10.36300814,
6.42466139
],
[
2.1366984,
5.65760183,
4.07410094
],
[
2.26281036,
7.1130686,
1.02685568
],
[
11.19904404,
5.07975461,
10.15516752
],
[
9.22985543,
8.51913138,
4.79399569
],
[
7.57302255,
0.48204589,
8.12822618
],
[
5.80782035,
2.73938022,
6.37143074
],
[
9.63721941,
2.33790579,
0.02654253
],
[
9.69518808,
0.73539437,
5.32855145
],
[
1.28806993,
10.03215873,
9.69767832
],
[
6.01336209,
6.37706051,
4.52197951
],
[
4.58288072,
10.78538389,
5.99368424
],
[
6.07296051,
2.72093028,
10.15873168
],
[
5.22387908,
6.43719969,
9.60342223
],
[
10.90666311,
5.99026782,
7.03657657
],
[
7.40276443,
4.8992394,
1.33739256
],
[
3.8760665,
1.00578861,
2.95437217
],
[
8.30017081,
7.92581367,
8.24902525
],
[
10.25596404,
5.93116008,
2.05684218
],
[
2.46202669,
2.1449581,
5.91716445
],
[
4.19066276,
9.57923273,
0.1689142
],
[
0.63208948,
2.7329754,
3.07112704
],
[
9.43325418,
10.29150326,
11.25160545
],
[
2.87621016,
7.69275018,
6.80344397
],
[
2.65632963,
1.19439981,
11.14845136
],
[
2.78211608,
4.29998851,
8.63603196
],
[
3.67384466,
4.21003788,
0.63394515
],
[
7.18460089,
8.04812523,
0.51145004
],
[
7.39298125,
10.85312191,
2.31678774
],
[
3.50762871,
8.58458016,
3.77858852
],
[
8.69039387,
3.79511244,
4.78009388
],
[
1.03288958,
5.33201036,
8.37821794
],
[
7.65898234,
7.30991457,
5.1494667
],
[
6.13695843,
0.55983527,
6.64923881
],
[
10.60150097,
10.1281334,
5.29401931
],
[
3.57594397,
8.63355759,
1.81685849
],
[
0.35526776,
4.78092581,
3.07508321
],
[
10.32253433,
2.41632022,
4.24630966
],
[
3.580037,
6.38522719,
8.23535264
],
[
9.8989325,
7.87754298,
6.69959006
],
[
7.72472909,
9.7879668,
7.90735284
],
[
1.13280817,
6.45663146,
5.91333416
],
[
8.37598421,
8.65237608,
10.34974769
],
[
9.39258597,
0.92729589,
7.39778475
],
[
1.78264143,
8.93653675,
7.89265173
],
[
3.55114257,
6.16404376,
11.23746549
],
[
2.85886824,
0.17121807,
6.63883319
],
[
9.82707561,
4.58620447,
0.46852724
],
[
1.92900111,
3.79430816,
4.78924328
],
[
2.04364314,
3.98050514,
10.52716019
],
[
4.16324581,
2.21513085,
10.55300335
],
[
8.6875327,
0.49267992,
1.11525383
],
[
5.56287443,
3.8302123,
0.77860947
],
[
8.60335244,
9.32374773,
1.44829629
],
[
11.20402814,
9.61430755,
10.9589227
],
[
3.11723798,
5.32477123,
2.28831918
],
[
2.32823172,
8.58687258,
10.97516157
],
[
6.74725359,
4.39566453,
5.54976705
],
[
10.1045523,
7.37955188,
3.47878469
],
[
8.43621017,
10.43702953,
4.17212546
],
[
0.94710153,
0.7479517,
10.0729433
],
[
3.22915525,
10.83962921,
10.15870143
],
[
10.0380723,
6.21114807,
9.06950976
],
[
9.97574629,
4.57805376,
6.08555512
],
[
8.47714101,
6.65466601,
1.39815317
],
[
6.10753887,
9.82461789,
1.07915199
],
[
6.29340967,
5.67869236,
2.77920915
],
[
5.34126875,
8.13767038,
3.92172267
],
[
2.10351607,
9.02911584,
5.35116772
],
[
9.62949436,
0.66526864,
10.0055063
],
[
6.63789079,
6.18894294,
11.09470103
],
[
4.48875005,
8.86640275,
6.53462295
],
[
0.06626858,
10.74172489,
8.23289356
],
[
4.86003134,
4.43251764,
9.62200258
],
[
1.87701252,
1.32268035,
3.95879183
],
[
1.69077679,
2.595032,
7.8738227
],
[
0.41101323,
6.28358321,
0.56997488
],
[
3.42397051,
11.29998921,
1.25853628
],
[
5.83998075,
0.80544442,
2.77187134
],
[
4.40049534,
1.78204799,
4.97820207
],
[
6.74341956,
6.85114682,
8.33528642
],
[
6.65961419,
0.80200341,
9.8486328
],
[
3.76213982,
6.50499901,
5.12521897
],
[
0.27335057,
1.05785243,
6.24593104
],
[
1.82776692,
7.44171701,
3.08866893
],
[
8.78013705,
4.51092017,
2.90360785
],
[
10.61861731,
3.14854345,
9.6859477
],
[
2.95256544,
2.42807962,
1.69467143
],
[
7.80671312,
3.13907671,
11.31100924
],
[
11.18886512,
2.18933131,
1.33508847
],
[
4.00560734,
10.55351137,
4.03816746
],
[
8.01041392,
2.02989631,
5.30630417
],
[
5.36431261,
8.28431397,
10.45593651
],
[
6.59191355,
2.70471599,
8.11268759
],
[
3.94561216,
3.25164917,
7.08193375
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2056"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9769788490014153257752979
|
9769788490014153257752979863348914830911885572175092471557028310911580659723377115788457484372799336209488553973658015911331933139193315474976234795742897
| 2025-04-16T18:27:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.81275
|
[
[
-0.11631194,
-0.25886599,
0.62746917
],
[
0.58548902,
-0.7055705,
0.76758004
],
[
-0.17086301,
-0.07107325,
-0.00529079
],
[
-0.56644463,
-0.34929492,
-0.87885065
],
[
1.43648774,
-0.3521773,
-1.05632489
],
[
2.14560016,
0.02828116,
-0.52094751
],
[
-0.2777414,
-1.00138069,
-0.39843835
],
[
-0.13683587,
0.4018952,
-0.26209464
],
[
0.51854193,
0.44668111,
1.69151039
],
[
0.87170141,
-0.5644306,
-0.99112009
],
[
-0.08728939,
-0.69842667,
-0.4467128
],
[
-0.12607299,
-1.29999273,
1.36234695
],
[
0.54048606,
0.36777266,
-1.4607124
],
[
-0.10234894,
0.24365762,
-0.15267591
],
[
0.02638571,
-0.25552593,
0.11696907
],
[
0.84143456,
0.89391055,
0.93694744
],
[
0.49041988,
0.05113491,
-0.65840176
],
[
0.39196058,
-0.43841188,
0.23565365
],
[
1.96586283,
1.05858894,
-0.1758889
],
[
-0.36909062,
0.10757361,
0.40281615
],
[
-0.00817823,
0.01195736,
0.59029229
],
[
-0.40305656,
-0.5124085,
1.09999162
],
[
0.78315073,
1.13694012,
1.32458525
],
[
-1.73877565,
-1.03166619,
0.86408024
],
[
-1.34845273,
0.41513464,
-0.37710112
],
[
-0.39961676,
-0.25408652,
0.02466406
],
[
-0.72801123,
-0.23643792,
0.89005449
],
[
-0.49019951,
-0.55549424,
0.03140039
],
[
-0.39572877,
1.50931043,
0.73329779
],
[
0.53751658,
-0.29255804,
-0.88113041
],
[
0.22841161,
-0.55527428,
0.71292517
],
[
-0.57190359,
-0.16529937,
0.34396675
],
[
0.21760151,
-0.17994327,
-0.8627264
],
[
-1.47000015,
-0.52039795,
0.60000824
],
[
0.33464029,
0.53366336,
-0.32354399
],
[
-0.02849396,
0.46908838,
0.09373062
],
[
0.30080107,
0.50653123,
-1.85861432
],
[
-0.45579286,
-0.82636248,
-0.17115329
],
[
-0.58847131,
-0.39712802,
0.28970159
],
[
0.81676218,
-0.4865328,
1.19145049
],
[
-1.05102313,
-0.22325157,
-0.26114394
],
[
-0.11189599,
0.00680065,
-0.41307896
],
[
0.55845538,
-0.53510493,
-0.47622753
],
[
0.66166251,
0.31259729,
0.60763127
],
[
0.66363814,
-0.26493442,
1.42612915
],
[
0.57417468,
0.17995686,
-0.09226992
],
[
-0.30056118,
0.42638678,
-0.02311216
],
[
-0.83095889,
0.34271661,
-0.10289928
],
[
-0.41592137,
-0.52742582,
-0.72031359
],
[
-0.22444096,
0.25005453,
-0.01263248
],
[
0.10911141,
0.16545675,
0.66666084
],
[
0.07450608,
0.19500588,
0.09327857
],
[
0.19680155,
-0.2034224,
-0.44605452
],
[
-0.3334366,
-0.09077168,
0.1292168
],
[
-0.06345351,
0.0949132,
-1.18981511
],
[
0.39150488,
0.51482855,
-0.38286735
],
[
0.13386017,
-0.17931818,
1.1948951
],
[
0.79938285,
1.16995234,
0.30526097
],
[
0.20962142,
-0.50177558,
0.01527941
],
[
0.3647717,
0.37115491,
0.05111152
],
[
-0.17191068,
0.3085637,
-0.32313048
],
[
0.31092688,
-0.57898095,
-0.09020188
],
[
0.24834502,
-0.22951295,
0.77484975
],
[
-1.30251129,
0.35047299,
0.91598599
],
[
-0.21938763,
-0.58429407,
-0.2018306
],
[
0.36372127,
-0.02955853,
0.11911881
],
[
-0.80862218,
0.07747224,
-0.25953285
],
[
-0.27430611,
0.01491684,
-0.57904613
],
[
-0.5699663,
1.51132654,
-0.67169914
],
[
0.00425228,
0.0081282,
0.13650885
],
[
-0.15906041,
0.98378232,
-0.53959897
],
[
-0.34156616,
-0.52586702,
-0.67586822
],
[
0.55669302,
-0.70101071,
0.26027656
],
[
-0.056689,
0.34815972,
0.21545314
],
[
0.68027522,
0.2611838,
-0.02069884
],
[
0.58870039,
0.43682342,
-0.18260454
],
[
0.42568207,
0.39154847,
-1.20739539
],
[
-0.58936802,
0.10970086,
-0.46567355
],
[
-0.62113876,
0.51455953,
-0.71053003
],
[
-0.63538192,
0.64057528,
0.39995863
],
[
-0.20896577,
0.17269433,
0.12800449
],
[
-1.12774284,
-0.55964718,
0.36948739
],
[
0.33829725,
-0.78485008,
0.35983505
],
[
-0.51107933,
0.26339369,
0.12979214
],
[
-0.22864163,
0.71946624,
0.29873501
],
[
0.52558606,
-0.52539551,
0.14534445
],
[
-0.16836848,
-0.02940162,
-0.09015345
],
[
-0.29081676,
-0.14558917,
0.37177208
],
[
0.09546706,
-0.71791189,
0.10330966
],
[
0.13250367,
0.15441935,
-0.16118401
],
[
-0.66519894,
-0.23801902,
-0.9781245
],
[
-0.18182942,
-0.29248695,
0.11022085
],
[
0.08906018,
0.63672695,
-0.81261254
],
[
0.07338937,
0.09968436,
-0.46430394
],
[
0.58169993,
0.23746957,
-0.15460451
],
[
0.31697787,
-0.05044635,
0.0747432
]
] |
[
[
0.045190653252603,
-0.0029688654722878857,
-0.00021115834272445778
],
[
-0.0029688654722878857,
0.03477974523943322,
0.007889135277538062
],
[
-0.00021115834272445778,
0.007889135277538062,
0.04131102921533781
]
] | true
| null | null | null | null | null | 2.239679
| 0.930776
| null |
CO_4929686075657635329501472
|
4929686075657635329501472700775839119746221480167979205442532096884514325192682302576494531552566339979468771834843394223416156138113983670997262015131626
|
13105220151622358367001122748892416330040576676891384615798594581810361267450392982408031783489537302957211081166403435055595580595505046743354153672906980
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29722412,
1.47566917,
8.30117303
],
[
0.90490904,
10.31426693,
6.3158781
],
[
2.06205026,
5.64729375,
3.96612273
],
[
2.33039351,
7.17969531,
1.04202142
],
[
11.11319493,
5.09599133,
10.23874256
],
[
9.10019574,
8.54176488,
4.80644233
],
[
7.6039989,
0.53669194,
8.44235238
],
[
5.91237421,
2.6284246,
6.36273225
],
[
9.69442809,
2.25958948,
11.21997471
],
[
9.50014861,
0.73234547,
5.39727367
],
[
1.40212214,
9.96227126,
9.72637834
],
[
5.99331377,
6.56763432,
4.50476924
],
[
4.50153205,
10.82494917,
6.14304863
],
[
6.01955255,
2.7041094,
10.26658629
],
[
5.16303169,
6.47368946,
9.63222682
],
[
10.88729456,
6.01333263,
6.99340429
],
[
7.25112303,
4.79294657,
1.38355199
],
[
3.98503594,
1.07540972,
2.99983698
],
[
8.31949189,
7.95465984,
8.29339359
],
[
10.31571757,
5.87492608,
2.07465722
],
[
2.42693681,
2.09618925,
5.8631634
],
[
4.32081155,
9.72543492,
0.13104019
],
[
0.66782459,
2.55993769,
2.99988886
],
[
9.55535695,
10.29194262,
0.02620537
],
[
2.84251539,
7.62731897,
6.72857037
],
[
2.52028517,
1.31832912,
0.00052354
],
[
2.82766541,
4.28609066,
8.42765512
],
[
3.62111841,
4.26501453,
0.39048635
],
[
7.3289788,
7.94806207,
0.41512869
],
[
7.43451618,
10.88153156,
2.41300033
],
[
3.55158057,
8.6636823,
3.74670093
],
[
8.64349927,
3.78263079,
4.74943566
],
[
0.9710053,
5.29716451,
8.48464264
],
[
7.63542288,
7.44096031,
5.28406472
],
[
5.99271511,
0.4099538,
7.09745682
],
[
10.45363559,
10.10996918,
5.40320106
],
[
3.62914777,
8.63402833,
1.77449107
],
[
0.394456,
4.79106066,
3.11229342
],
[
10.26715594,
2.28670257,
4.19920343
],
[
3.58259057,
6.26057437,
7.95357934
],
[
9.90613583,
7.80637867,
6.76326905
],
[
7.919221,
9.8990774,
8.0958819
],
[
1.23291065,
6.45778209,
5.88421823
],
[
8.47340713,
8.58534989,
10.26639244
],
[
9.26753876,
1.23059953,
7.28880886
],
[
1.62838517,
8.78552063,
7.86632842
],
[
3.73655996,
6.20888771,
11.14215882
],
[
2.79143725,
0.12199287,
6.74562678
],
[
10.19857171,
4.32532456,
0.56185204
],
[
2.14808166,
3.67977489,
4.6593365
],
[
2.04447495,
3.8904249,
10.36687287
],
[
4.09303466,
2.14665232,
10.63239303
],
[
8.84578115,
0.53850229,
1.31458924
],
[
5.56278992,
3.7926528,
0.76843531
],
[
8.66012946,
9.24282799,
1.63982836
],
[
0.00890684,
9.69432771,
11.18472428
],
[
2.85056549,
5.36461805,
1.95167301
],
[
2.30124745,
8.39074344,
10.71043347
],
[
6.71115175,
4.33594035,
5.4698714
],
[
9.88572575,
7.23041386,
3.55478898
],
[
8.24467301,
10.48813861,
4.29105233
],
[
0.93573063,
0.95665269,
10.09359696
],
[
3.16137474,
10.88656618,
10.14241679
],
[
10.04987305,
6.19150047,
8.88115394
],
[
9.81538148,
4.76393669,
5.97972601
],
[
8.49896762,
6.47551249,
1.22020512
],
[
6.27124986,
9.73437065,
1.09256051
],
[
6.32265759,
5.48991088,
2.95477357
],
[
5.53569178,
8.14764492,
3.63586359
],
[
2.08256694,
9.07794711,
5.19447958
],
[
9.36743878,
0.49038659,
10.03169762
],
[
6.53995192,
6.12165787,
11.19933487
],
[
4.37002055,
8.91718803,
6.4399752
],
[
0.17452856,
10.73816005,
8.1940647
],
[
4.61144705,
4.39539897,
9.59098363
],
[
1.87666289,
1.17635319,
3.91275227
],
[
1.56176775,
2.61105833,
7.83335003
],
[
0.44019022,
6.35781217,
0.58057741
],
[
3.53326317,
11.30332599,
1.37311441
],
[
5.95267603,
0.83627371,
2.56322519
],
[
4.46455126,
1.62320678,
5.07125621
],
[
6.73955516,
6.93653176,
8.34276845
],
[
6.4983497,
0.82516917,
10.04822913
],
[
3.83125598,
6.5958832,
4.82418713
],
[
0.35612258,
0.98219652,
6.14675328
],
[
1.7741079,
7.49465287,
3.03751238
],
[
8.80485122,
4.41710537,
2.87443006
],
[
10.53032499,
3.09145135,
9.53371082
],
[
2.81829644,
2.60782442,
1.71012449
],
[
7.85424115,
3.07740101,
11.29519296
],
[
0.06936801,
1.92725069,
1.3052001
],
[
4.1416109,
10.60784574,
4.07717317
],
[
7.78253234,
1.94580249,
5.40467391
],
[
5.38453053,
8.30851288,
10.51886605
],
[
6.57216184,
2.67250324,
8.26011541
],
[
3.90662695,
3.2745199,
6.94345683
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2531"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9774727600736636758686199
|
9774727600736636758686199703475788898197414126743873856026799731936923816308036558235121681044435712993941073787339766775057440419631131882745991286146896
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.980823
|
[
[
-0.36165269,
-0.6267095,
0.11520471
],
[
-0.10688829,
0.24415741,
1.38343574
],
[
0.52468277,
1.57930004,
0.29255215
],
[
-0.34441408,
-0.78905187,
-1.47868401
],
[
-0.2522,
0.27584402,
-0.00600691
],
[
-0.67087248,
0.17743716,
0.26969504
],
[
-0.16528566,
-0.21514068,
0.2394059
],
[
-0.00518214,
-0.0665896,
0.38135571
],
[
0.45524334,
0.73259752,
-0.98539248
],
[
0.15595963,
0.24121713,
0.47549605
],
[
-0.19014991,
-0.51375713,
0.01178787
],
[
0.68853087,
0.12132702,
0.48458407
],
[
0.72557051,
-0.37600226,
0.12101459
],
[
0.26177725,
-0.00896181,
-0.21681414
],
[
1.04359743,
-0.0114771,
-0.19372181
],
[
-0.67171492,
0.62380944,
1.08870881
],
[
0.25674739,
-0.32896896,
0.93767179
],
[
0.53312899,
0.8103299,
-0.63541781
],
[
-0.59218737,
0.05557599,
0.1521587
],
[
-1.28311919,
0.12072881,
1.42805076
],
[
-0.32420549,
0.49847377,
-0.46083896
],
[
-0.0719121,
0.5516226,
-1.12967542
],
[
1.01672693,
-0.1948105,
1.09991835
],
[
-0.80987597,
-0.49979399,
-1.00873615
],
[
0.11710343,
0.10400151,
0.25101283
],
[
0.20807406,
1.07597718,
0.34695318
],
[
-0.52171104,
0.38101485,
0.37769396
],
[
0.66742324,
0.98732794,
-0.30370753
],
[
0.97846362,
-0.05881835,
-0.61695536
],
[
-1.05640772,
-0.73988387,
-0.26950743
],
[
0.92471681,
-1.23939655,
0.71507534
],
[
-0.13303058,
0.72252023,
-0.25824146
],
[
0.0688715,
-0.2885114,
-0.83499282
],
[
-0.02129748,
-0.29130662,
0.21645947
],
[
-1.48380823,
-0.07550556,
-1.0381393
],
[
0.17627993,
0.84779649,
-0.28682426
],
[
0.14683229,
0.59178932,
0.42290136
],
[
-0.29585165,
-0.37879041,
-0.70651567
],
[
0.01433431,
-0.70858943,
0.67655532
],
[
-0.02277475,
0.34496704,
-0.11339654
],
[
-0.47065123,
-0.69951726,
1.10889284
],
[
0.71475349,
-0.166252,
0.35583879
],
[
1.30285384,
0.10303437,
-0.80117325
],
[
0.12690915,
0.10687115,
-0.67125941
],
[
-0.31691815,
-0.3765669,
-0.27151344
],
[
0.34507379,
-1.00144041,
-0.97835285
],
[
-0.21644585,
0.65664756,
0.38656535
],
[
-0.06287814,
-0.92110623,
0.55224665
],
[
-0.02619857,
0.43499656,
0.5775045
],
[
-0.2794693,
-1.62349752,
0.26518356
],
[
-0.09484313,
-0.11879303,
0.10152861
],
[
0.53954279,
0.35697416,
0.09251498
],
[
0.60579182,
0.53308135,
0.39568359
],
[
-0.42623792,
-0.48597923,
-0.28226392
],
[
-0.19849262,
-0.29956575,
0.74273185
],
[
0.27129446,
-0.02836176,
-0.19861827
],
[
-0.69179776,
0.49398719,
-0.57633305
],
[
-0.32189105,
-0.43311414,
0.61805184
],
[
-0.65316757,
-0.16961349,
0.43193141
],
[
1.0357657,
-0.61027855,
-1.47858646
],
[
0.29366525,
0.53521967,
0.47948856
],
[
0.12027952,
0.35032607,
0.42620629
],
[
-0.03331453,
-0.83404572,
0.87215764
],
[
0.40779835,
0.16236985,
-0.3306879
],
[
0.0348758,
-0.57582996,
-0.59710483
],
[
0.75346024,
0.60650231,
-0.31575246
],
[
0.21535433,
1.37268699,
1.1356788
],
[
0.0247236,
-0.27022985,
-0.71436403
],
[
-1.26241809,
0.46955384,
-0.20343826
],
[
0.18362129,
-0.75373594,
-0.1673034
],
[
-0.26614777,
0.1113956,
0.27136505
],
[
-0.91699678,
-0.71088981,
-1.22795935
],
[
-0.50324558,
0.09336759,
-0.15520098
],
[
-0.11840895,
0.44192658,
-1.4996863
],
[
1.05952773,
-0.48819784,
-0.31769546
],
[
-0.53161068,
1.0086573,
0.26675703
],
[
0.07584601,
0.70660188,
0.40527242
],
[
0.57331464,
-0.21220278,
0.09076267
],
[
0.09048291,
-0.59823701,
-0.84731761
],
[
-1.01861533,
-0.15512127,
0.42427818
],
[
0.90333749,
-0.23223995,
-0.0063102
],
[
-0.43265137,
-0.33690314,
0.70854584
],
[
1.13358417,
0.18616356,
1.18642083
],
[
0.35072211,
0.52134589,
0.60943533
],
[
-0.10505603,
0.57983719,
-0.44820122
],
[
-0.29228936,
0.2665612,
-0.32395691
],
[
-0.23062117,
-0.5018029,
-0.00879318
],
[
-0.02926444,
-0.43484132,
-0.00499003
],
[
-0.09390126,
-0.98781612,
0.23158071
],
[
-0.90918004,
-0.03144996,
0.00483992
],
[
-0.70385836,
-0.27428077,
-1.69427324
],
[
0.65482701,
-0.37681541,
-0.39614176
],
[
0.82205975,
0.33432346,
0.24799946
],
[
-0.90518641,
0.22296239,
-0.2400372
],
[
-0.44827475,
0.2772532,
0.34213431
],
[
0.25339225,
0.23884548,
0.4366756
]
] |
[
[
0.027111120837795714,
-0.007138217092625797,
0.005850940213644642
],
[
-0.007138217092625797,
0.017480131956997286,
0.00503594848111767
],
[
0.005850940213644642,
0.00503594848111767,
0.02640287750477703
]
] | true
| null | null | null | null | null | 1.923616
| 0.96073
| null |
CO_7206238651457141226491077
|
720623865145714122649107743765024881089294687137213085405037673661958113489313090109633949143204157245726273529625223130511930576218250101832706334174543
|
7122812298160098496137848336497887697488028626292119619963696390202670331251278982432876445920334665787813324222256071135978869449565166055169610766538757
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03917385,
1.63307516,
8.73170447
],
[
0.98874693,
10.37945966,
6.47425616
],
[
1.93207164,
5.58021522,
4.11809291
],
[
2.28009166,
7.05927963,
1.10684288
],
[
10.88704769,
5.31524829,
10.24467086
],
[
9.11241965,
8.56985514,
4.93164045
],
[
7.66965671,
0.28447234,
7.73236135
],
[
5.8781346,
2.5220434,
6.08223794
],
[
9.6907887,
2.44323992,
0.28222626
],
[
9.75304855,
0.59549311,
5.29683221
],
[
1.42025441,
10.08842785,
9.85754282
],
[
5.80431521,
6.60175814,
4.51238995
],
[
4.48355432,
10.31356949,
6.03501524
],
[
6.22670887,
2.91765184,
9.93013782
],
[
5.16511746,
6.50248487,
9.53218201
],
[
10.83240957,
5.86893977,
7.08393183
],
[
7.34667386,
5.02631459,
1.21864289
],
[
3.93785799,
0.9663833,
3.00987292
],
[
8.35723051,
7.91042247,
8.1505233
],
[
10.21942386,
6.09605456,
2.10695074
],
[
2.49083423,
2.04206357,
5.87662755
],
[
4.23652263,
9.47921953,
0.34750305
],
[
0.48944432,
2.84267503,
3.35861225
],
[
9.24339424,
10.57939339,
10.83779813
],
[
2.68843372,
7.61543597,
7.03891227
],
[
3.14944483,
1.13639919,
11.04026038
],
[
2.94003507,
4.09535665,
8.54272608
],
[
3.70770031,
4.12666824,
0.74416401
],
[
7.25391123,
8.13193582,
0.36186111
],
[
7.56325726,
10.98508717,
2.26250299
],
[
3.26935975,
8.66388827,
3.73657933
],
[
8.54874366,
3.73601172,
4.77723838
],
[
0.96542856,
5.33281204,
8.80022537
],
[
7.46525076,
7.4836657,
5.07364278
],
[
5.94113042,
0.24428246,
6.68266405
],
[
10.54671035,
9.98271849,
5.61760829
],
[
3.83062435,
8.12942417,
1.84028981
],
[
0.15360798,
4.92670597,
3.30744596
],
[
10.06145389,
2.33038886,
4.16501968
],
[
3.56185715,
6.10972026,
8.16449083
],
[
9.87720593,
7.60153699,
6.61559254
],
[
8.00094105,
9.64964,
7.11633695
],
[
1.1263748,
6.39339557,
6.13382309
],
[
8.42072766,
8.6275391,
10.06000461
],
[
9.54477775,
1.12071592,
7.25272084
],
[
1.62146395,
8.89805989,
8.16943912
],
[
3.44210651,
5.95212167,
11.11854633
],
[
2.89137374,
0.15794108,
6.53920168
],
[
9.74348913,
4.64397657,
0.55379424
],
[
1.86735362,
3.83914735,
4.95682037
],
[
2.7620297,
3.24830072,
10.37029768
],
[
4.95726461,
1.57066474,
10.39409314
],
[
8.60963093,
0.76997284,
0.97467075
],
[
5.65540945,
4.00484747,
0.84443042
],
[
8.58782721,
9.58443118,
1.09293121
],
[
11.06970668,
9.87795357,
10.89267881
],
[
2.89291184,
5.05687425,
2.35815374
],
[
2.37732606,
8.62162893,
11.10719129
],
[
6.63171891,
4.29765224,
5.25900386
],
[
9.9312914,
7.4229001,
3.68892112
],
[
8.57072741,
10.51234805,
3.96644369
],
[
1.36060817,
0.86940427,
10.11202629
],
[
3.4512967,
10.71422671,
10.0654326
],
[
9.69424025,
6.20923553,
8.90933552
],
[
9.66416063,
4.61573642,
6.18520679
],
[
8.37854276,
6.810908,
1.49063494
],
[
6.09305154,
9.51826048,
1.25253615
],
[
6.15561933,
6.01579636,
2.76639293
],
[
5.17203936,
8.61200198,
4.53193241
],
[
2.20114905,
9.03774861,
5.52179054
],
[
9.99051073,
1.04750458,
10.16077837
],
[
6.77455849,
6.21670159,
11.05025474
],
[
4.34619495,
8.74694475,
7.20949656
],
[
0.27764119,
10.92796708,
8.34586867
],
[
4.90984318,
4.41224635,
9.49816005
],
[
2.00317681,
1.46450095,
3.7385509
],
[
1.53196095,
2.61231092,
7.6985065
],
[
0.25312359,
6.50921598,
0.56928423
],
[
3.45783363,
11.13399327,
1.37263415
],
[
6.01896161,
0.79668973,
2.62657358
],
[
4.33066531,
1.95841681,
4.83650213
],
[
6.66228071,
6.94880687,
8.18611622
],
[
7.49767706,
11.11942347,
9.52166003
],
[
3.61941909,
6.58385892,
4.7611094
],
[
0.45182613,
0.88513082,
5.81898857
],
[
1.68001666,
7.42339758,
3.06494893
],
[
8.68574807,
4.63687645,
2.98647932
],
[
10.81028182,
3.34132891,
9.910836
],
[
3.35673461,
2.33755401,
1.49627604
],
[
7.89094448,
3.236588,
11.0627705
],
[
11.25459,
2.42102618,
1.63197222
],
[
3.59291904,
10.62799138,
4.11169182
],
[
7.68234796,
1.85070824,
5.25312315
],
[
5.42572206,
8.24095941,
10.52303646
],
[
6.79484983,
2.35752756,
8.01114218
],
[
3.96446872,
3.1283398,
7.03146637
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4878"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9785010312444846213026790
|
9785010312444846213026790966226250005282869827563064672243808547975794061704196689892765993957787263254129466229592132480869865535932410245023326733616132
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.50077
|
[
[
0.1262852,
-1.44488962,
-0.05560088
],
[
-0.66891624,
-0.27762006,
0.71974361
],
[
0.93943907,
0.92621686,
0.30180866
],
[
-0.51809565,
2.16987402,
0.69655275
],
[
0.72567136,
-0.76130362,
-0.73599374
],
[
0.79351408,
-0.44112286,
-0.83313912
],
[
-0.19645258,
-0.60484646,
-0.85991324
],
[
0.03893115,
0.50670423,
0.82267584
],
[
1.45385895,
-1.32048528,
1.01422986
],
[
0.08898255,
-0.04348653,
0.97349616
],
[
-0.2198134,
0.22859079,
-0.69623836
],
[
-0.226639,
-0.03874027,
-0.15379833
],
[
0.5076112,
-1.1531845,
-0.43526425
],
[
-2.46617705,
-0.31747919,
-0.19100009
],
[
-0.34955152,
0.91876714,
-0.67076925
],
[
0.19575066,
-0.93391776,
-0.75886727
],
[
-0.9157319,
0.02332719,
0.50928947
],
[
0.50489222,
-1.73215057,
-0.48443994
],
[
0.2321043,
0.11705064,
1.0849797
],
[
-1.26501751,
1.75315907,
0.3748983
],
[
-0.18882754,
0.111222,
1.09506897
],
[
-0.58949766,
-0.3354804,
-0.15208226
],
[
-1.54260029,
0.85228306,
0.47523535
],
[
-0.40438245,
1.48748581,
0.17925964
],
[
-0.38866216,
-1.17526304,
-0.11580088
],
[
-0.03691647,
0.47602944,
1.21913053
],
[
-0.90140744,
1.06527339,
0.0586448
],
[
2.06677402,
-0.26385149,
-0.13518989
],
[
-0.43452944,
-0.77861538,
-0.32877099
],
[
-0.41211595,
-0.02697272,
-0.36267284
],
[
0.30207785,
0.0862999,
0.72997364
],
[
-0.37902659,
0.79434107,
-0.66540681
],
[
0.29189573,
-0.05140561,
0.75253939
],
[
0.29356468,
0.36837716,
-0.1184477
],
[
-0.15626789,
0.60419092,
0.27290221
],
[
-0.46293246,
0.72633329,
-0.33258659
],
[
0.76998395,
-0.57877951,
0.04964051
],
[
0.53873109,
-1.12884459,
0.56423456
],
[
0.14762396,
0.29346221,
-1.17226835
],
[
0.49150203,
-0.02495645,
0.41121795
],
[
-0.72024301,
0.50698269,
-0.0993993
],
[
-0.29839815,
0.8336858,
0.11401557
],
[
-0.26156915,
-0.42444127,
0.26659496
],
[
0.54751474,
0.193712,
-0.09949183
],
[
0.60468862,
0.37320976,
-0.91522494
],
[
0.28451576,
0.88449933,
0.55248631
],
[
0.18225096,
-0.61788096,
0.75306548
],
[
0.55617934,
0.55286878,
0.26765541
],
[
0.09503469,
-0.04436077,
-0.56011973
],
[
-0.62684077,
1.290103,
-0.97836324
],
[
-0.20111943,
-0.40285889,
-0.0573936
],
[
0.6635828,
-0.13149035,
-0.6099345
],
[
-0.13472399,
-0.0594385,
-0.23635037
],
[
0.44231011,
0.60099086,
-0.11790514
],
[
0.63152385,
0.20089611,
0.07431803
],
[
0.83341906,
-1.07061079,
0.24695809
],
[
-0.1762693,
-0.03265808,
-0.67591876
],
[
-0.18181552,
0.13091651,
-0.34262476
],
[
-1.12699778,
-0.2067754,
0.01554359
],
[
-0.88055596,
0.19816796,
-0.10425163
],
[
0.53521397,
0.39649805,
0.95049463
],
[
0.37432688,
-0.04139299,
-0.14613952
],
[
-0.11040168,
0.31976121,
-0.10185715
],
[
-1.47591858,
1.01107811,
0.2680796
],
[
0.75704567,
-0.13843124,
-0.03000327
],
[
-0.17854961,
0.0500765,
-0.5707081
],
[
0.10264452,
-0.00544167,
0.09534955
],
[
0.75469361,
0.21065557,
0.19328836
],
[
-1.54415661,
0.05749911,
-0.77141309
],
[
0.22004949,
0.2198142,
-0.18861803
],
[
-0.12827499,
0.04141284,
-0.13478673
],
[
-0.09519968,
-0.14639669,
0.13069891
],
[
-0.1482879,
0.65576964,
-0.44137952
],
[
0.96412564,
-0.01374523,
0.4322997
],
[
0.13602155,
-1.00166947,
-0.07331677
],
[
1.15647761,
-0.89262702,
0.57667351
],
[
0.29654072,
-0.06448325,
-0.01676293
],
[
-0.3056309,
-0.35595773,
0.70134838
],
[
-0.19357503,
1.28495082,
-0.48179515
],
[
0.57161916,
0.32266757,
0.11162416
],
[
0.15288898,
0.15102103,
-0.5854203
],
[
-0.01536185,
-0.37431702,
0.35785363
],
[
-0.95442939,
0.04058173,
0.01102588
],
[
-0.01557738,
0.02226,
0.1494329
],
[
0.42363704,
-0.70782579,
-0.00085138
],
[
0.54748273,
-0.18994643,
0.2172479
],
[
0.23254534,
-0.24856153,
-0.32232824
],
[
-0.31005509,
-0.22375093,
0.50377369
],
[
-0.33527289,
0.18084776,
-0.32631046
],
[
0.10166071,
0.34947317,
0.69300009
],
[
-0.47457118,
-0.31712417,
-0.61227665
],
[
0.13726954,
-1.53386212,
0.03491588
],
[
-0.31092064,
-0.18839445,
-0.38194551
],
[
0.6659851,
-0.12072021,
0.27241272
],
[
0.23770244,
-0.73468365,
-0.50183508
],
[
0.11705239,
-0.85213,
-0.52971764
]
] |
[
[
0.010976841667567542,
-0.0011918121667800585,
0.004060948852662225
],
[
-0.0011918121667800585,
0.016885060853335854,
0.008080803359579268
],
[
0.004060948852662225,
0.008080803359579268,
0.02511173296856037
]
] | true
| null | null | null | null | null | 2.493853
| 0.977772
| null |
CO_5302115651864327334510273
|
5302115651864327334510273670327130982754608018765120880859203302507474314337645175415738470861063254736378484149289208126892685391923478704595320456587924
|
13254226746692544072868906242547440722583222106787800537783205791352800553950927237735758539734645645485475568727005350586943826165617131278913884342229606
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.23303255,
1.72275784,
8.9905735
],
[
0.98002464,
10.48604162,
6.30541061
],
[
1.84172833,
5.68482221,
4.16509706
],
[
2.25451894,
6.8863406,
0.98935861
],
[
10.83425787,
5.44262348,
10.29186988
],
[
9.07764302,
8.54029929,
4.98939589
],
[
7.53967401,
0.17172722,
7.82953809
],
[
5.91017446,
2.48455992,
6.09952106
],
[
9.64426299,
2.60868739,
0.23387774
],
[
9.62850823,
0.5827792,
5.24006199
],
[
1.44595368,
9.880529,
9.71331117
],
[
5.91395932,
6.4335876,
4.63239845
],
[
4.43332056,
10.35581965,
5.9726566
],
[
6.33254206,
2.94940574,
9.94696311
],
[
5.23403036,
6.40590362,
9.53017396
],
[
10.97412854,
6.064716,
7.17449754
],
[
7.27047119,
5.06129923,
1.27069584
],
[
3.94488854,
1.09688976,
2.95131523
],
[
8.22240013,
7.77812345,
8.01642742
],
[
10.12063063,
5.97069817,
2.29911851
],
[
2.5039969,
2.08923155,
5.8099392
],
[
4.21323984,
9.48433811,
0.27390821
],
[
0.49261999,
2.80740228,
3.4459129
],
[
9.23408577,
10.52785934,
10.83942449
],
[
2.8063492,
7.71132804,
7.00509503
],
[
3.26256519,
1.07393711,
10.9669387
],
[
3.03453293,
4.11054743,
8.49041539
],
[
3.54219607,
4.1345995,
0.67924047
],
[
7.23912832,
8.16468717,
0.31906916
],
[
7.46245236,
10.99303926,
2.22954453
],
[
3.42191533,
8.52692532,
3.73133421
],
[
8.63827578,
3.84086185,
5.00866066
],
[
0.87376286,
5.33954711,
8.64914875
],
[
7.61275392,
7.18134467,
5.27036083
],
[
5.90781372,
0.23449327,
6.50789949
],
[
10.5489025,
9.97821738,
5.46402036
],
[
3.65766527,
8.25663248,
1.78163718
],
[
0.16053702,
4.92835306,
3.25237278
],
[
10.08638366,
2.43650665,
4.50060144
],
[
3.51871388,
6.10749117,
8.05733661
],
[
9.89752299,
7.66699483,
6.71028878
],
[
7.94612007,
9.50611883,
7.13393367
],
[
1.25867382,
6.50003667,
5.95183152
],
[
8.21230799,
8.56278086,
9.93844703
],
[
9.27996966,
0.70353477,
7.20616613
],
[
1.37926262,
8.63464284,
8.00848427
],
[
3.36677825,
5.95812633,
10.91474833
],
[
2.79535002,
0.10804585,
6.48219308
],
[
9.57594591,
4.81810747,
0.61748105
],
[
1.80099995,
3.75503268,
5.02879259
],
[
2.80591743,
3.2158658,
10.30084663
],
[
5.08991858,
1.58846086,
10.51641298
],
[
8.72272183,
0.84000046,
1.18514164
],
[
5.49785539,
3.96322712,
0.77392425
],
[
8.52658226,
9.53250864,
1.09475006
],
[
10.95771939,
9.86827689,
10.39111992
],
[
2.73274654,
5.12115699,
2.23030882
],
[
2.22105688,
8.57196743,
11.08699331
],
[
6.67483589,
4.36462881,
5.4307099
],
[
10.12228667,
7.43120647,
3.72334755
],
[
8.39925204,
10.45884809,
3.94597459
],
[
1.3641942,
0.77661275,
10.28258849
],
[
3.44694434,
10.57817342,
10.02277095
],
[
9.80519202,
6.26248578,
8.87659538
],
[
9.68113309,
4.78852012,
6.35665689
],
[
8.26434995,
6.88285167,
1.59337006
],
[
6.07818763,
9.67721941,
1.19143124
],
[
5.9838724,
5.8451434,
2.78528587
],
[
5.32337112,
8.55249963,
4.73624206
],
[
2.30821535,
9.0204442,
5.44375145
],
[
10.04439261,
1.11351916,
10.26764946
],
[
6.75555056,
6.14552538,
10.95719449
],
[
4.30277298,
8.91320626,
7.3669899
],
[
0.36727697,
11.16719826,
8.07120262
],
[
5.06427686,
4.40541202,
9.35036843
],
[
2.02391635,
1.66166449,
3.61925005
],
[
1.59098825,
2.67332396,
7.73853879
],
[
0.32692292,
6.48285008,
0.49136728
],
[
3.53600107,
11.07814606,
1.30735634
],
[
5.89748446,
0.78555143,
2.66411144
],
[
4.37046093,
1.90523953,
4.89659758
],
[
6.50867488,
6.8537337,
8.06960097
],
[
7.79136078,
11.23407173,
9.68895196
],
[
3.72204431,
6.56092224,
4.70756458
],
[
0.39730583,
0.98677286,
5.55478378
],
[
1.66195463,
7.3988708,
3.03642417
],
[
8.63384694,
4.70587308,
3.15169851
],
[
10.85503763,
3.45282801,
9.98007848
],
[
3.35359768,
2.27140858,
1.39736962
],
[
7.83237263,
3.28902819,
11.11582316
],
[
11.12885668,
2.63944033,
1.66264064
],
[
3.73284806,
10.67141109,
3.99908198
],
[
7.81115192,
1.98830281,
5.44020621
],
[
5.26796531,
8.19600341,
10.47258585
],
[
6.71724229,
2.31611975,
8.0773923
],
[
4.05119089,
3.25150233,
7.0209709
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4475"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3818169337464316376080796
|
3818169337464316376080796372542454451701066312306508566576669374773993921667509275740662196961463063287825900445185127959293303846745622084476702388288069
| 2025-04-16T16:33:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.856496
|
[
[
0.6013434,
-0.16090324,
-0.54316924
],
[
-0.31532801,
-0.17960685,
0.72212379
],
[
-0.36305782,
-0.76461698,
0.6751239
],
[
0.05660893,
-1.64958902,
0.45305743
],
[
-0.68228136,
0.16373796,
-0.15738774
],
[
0.31714408,
-0.17668125,
0.35484347
],
[
-0.6453838,
-0.48071376,
0.55068686
],
[
-0.94193901,
0.35863065,
-0.02648169
],
[
0.44704576,
0.47659231,
-0.10885708
],
[
0.08292015,
-0.47049339,
-0.37150889
],
[
0.74625557,
1.09404574,
-0.91918292
],
[
0.3298913,
-0.11257736,
-0.15051179
],
[
0.01356832,
0.75092937,
-1.36531629
],
[
-0.09856667,
0.94531721,
0.06356059
],
[
0.26760745,
-0.53864968,
-0.1952306
],
[
-0.27530506,
1.61882709,
0.63160239
],
[
-0.76904568,
-1.64267587,
0.2089368
],
[
0.65239986,
-0.67226078,
0.51412869
],
[
-0.15140415,
-1.35959308,
-1.05719971
],
[
-0.23946806,
0.20815267,
0.99928301
],
[
0.43781146,
-0.09705533,
-0.51492304
],
[
-1.02246583,
-0.10992479,
-0.58277497
],
[
0.96546988,
-2.01324145,
1.06649807
],
[
-0.46997094,
0.31615952,
0.04961998
],
[
-0.36607187,
-0.10333292,
0.45312265
],
[
-0.43940285,
0.10803428,
0.26769818
],
[
0.38353145,
0.22166718,
0.88309123
],
[
0.7692365,
1.05248298,
-0.16841752
],
[
-0.06861145,
-0.23567221,
-0.83586862
],
[
0.49678514,
0.63781608,
1.63290102
],
[
-1.03107095,
1.16614169,
0.88968596
],
[
-0.93993079,
0.3834415,
-0.57154965
],
[
-0.02898977,
-0.02506639,
-0.47727276
],
[
-0.16790648,
0.63299402,
-0.50874284
],
[
0.77922297,
-0.05002406,
0.79431833
],
[
-0.53994047,
-1.18189146,
0.2614562
],
[
0.80756975,
0.31451461,
-0.7646166
],
[
-0.9141182,
1.591108,
-0.23396
],
[
-0.23924161,
-0.47816102,
-0.01264312
],
[
-0.57507267,
0.5999281,
-1.21597919
],
[
-0.92684037,
-0.34259977,
0.09330279
],
[
0.02249701,
0.03026517,
0.05031493
],
[
-0.21418557,
0.0535325,
0.03722415
],
[
0.06121296,
0.91881785,
1.30789708
],
[
-0.12039971,
0.14278682,
-0.21416367
],
[
-0.02565304,
-0.21487069,
0.34838218
],
[
-0.31315729,
0.60580379,
0.3461994
],
[
0.51823773,
0.00617688,
0.13085359
],
[
-0.5424753,
0.32303911,
-0.20056272
],
[
0.21831923,
0.70460131,
-0.35159307
],
[
0.00023279,
-0.36096472,
-0.40683963
],
[
0.32153756,
-0.61283207,
-0.39417606
],
[
-0.18439778,
0.44353999,
0.31817385
],
[
-0.12074328,
1.16899599,
0.2435106
],
[
0.34339264,
-0.23060186,
-0.60945252
],
[
-0.52585852,
-0.11062718,
0.38426534
],
[
0.29926204,
0.20577049,
0.22697148
],
[
0.21931984,
0.69855338,
-0.79150003
],
[
0.06892966,
-0.4436525,
-0.03656571
],
[
0.54812148,
-0.43550123,
0.01318993
],
[
-0.82346247,
0.18028596,
-0.41477567
],
[
-0.68806467,
-0.89599779,
0.15231085
],
[
0.07342838,
-0.17106268,
0.16248316
],
[
1.15766321,
-0.2055939,
0.25811327
],
[
0.48875762,
0.08074359,
0.08307651
],
[
-0.33629057,
0.21308395,
-0.58003297
],
[
-0.23621561,
-0.76946243,
-0.3361154
],
[
0.93793178,
0.04936805,
0.46378729
],
[
1.1575386,
-1.00535485,
0.64963508
],
[
1.28455727,
-1.0703646,
-0.53628896
],
[
-0.23964687,
-1.42590486,
0.04531505
],
[
-0.07520199,
0.44737169,
0.63628108
],
[
0.19196981,
-0.12307295,
0.13890949
],
[
0.13019347,
0.31456841,
0.15832577
],
[
0.55262409,
-0.01741216,
0.03686537
],
[
-1.36050247,
0.93121462,
1.00788257
],
[
0.05290433,
-0.40106586,
-1.15507189
],
[
-0.05587195,
0.3628405,
-0.92770612
],
[
0.58801431,
-0.62069699,
0.17348182
],
[
0.22288134,
0.06965498,
-0.77129817
],
[
-0.66788075,
0.48094301,
0.0861974
],
[
0.10977324,
0.32439795,
-0.67035767
],
[
0.72541087,
-0.45412498,
-0.28971629
],
[
0.66306365,
0.46337089,
-0.05258919
],
[
0.59043155,
1.07153378,
0.24388353
],
[
0.16645666,
-0.66341663,
0.291488
],
[
-0.45772476,
0.06766675,
0.63888616
],
[
-0.303965,
0.56660848,
-0.22738521
],
[
-0.1227477,
0.20085319,
-0.74263866
],
[
0.84000531,
0.31178502,
0.32760629
],
[
-0.33785068,
-0.22505718,
-0.85101398
],
[
-0.91959966,
-0.91340735,
0.74878659
],
[
0.78972284,
-0.01629918,
-0.47468153
],
[
0.09302836,
0.57851737,
1.53228764
],
[
-0.28721369,
-0.38045394,
-1.26999772
],
[
-0.47532034,
-0.00256111,
0.20403868
]
] |
[
[
0.02426486933793111,
-0.00890026803217225,
0.003614294962754209
],
[
-0.00890026803217225,
0.025642899706953458,
0.004936139098104608
],
[
0.003614294962754209,
0.004936139098104608,
0.02536607732405129
]
] | true
| null | null | null | null | null | 2.474407
| 0.96285
| null |
CO_9244482642977900328228229
|
9244482642977900328228229848569316216019363242607291002025225024870910783538763867900567741740787662920871431893894347305993083295429889371970372746152510
|
8819119728786454120984842929888173361974314918966921694377023518619812743744688251272119390728673383365779402710694829182820461807598952313539598685823200
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30958806,
1.56393,
8.80436394
],
[
1.06291119,
10.39724966,
6.33179782
],
[
1.97573539,
5.71135693,
4.03135262
],
[
2.26138,
7.07083181,
0.99413673
],
[
10.91469814,
5.26975912,
10.26558952
],
[
9.15739037,
8.6350396,
4.88195572
],
[
7.61699095,
0.34650175,
7.81344412
],
[
5.87674866,
2.54442878,
6.23257655
],
[
9.64100892,
2.4813276,
0.29912077
],
[
9.81229202,
0.76619636,
5.42035842
],
[
1.35430645,
9.86211021,
9.69825556
],
[
5.94049279,
6.47888122,
4.5910704
],
[
4.4980762,
10.30268099,
6.00285359
],
[
6.15688518,
2.80081381,
10.11800319
],
[
5.17758087,
6.43178417,
9.57064357
],
[
10.92370207,
5.86526548,
7.08351614
],
[
7.25599768,
5.0571346,
1.27158487
],
[
4.00277326,
1.06806398,
2.9780464
],
[
8.35421719,
7.89317595,
8.14382539
],
[
10.15532466,
6.00491511,
2.12838251
],
[
2.49185899,
2.10823619,
5.9027246
],
[
4.25449662,
9.59909298,
0.25722658
],
[
0.54804393,
2.88071819,
3.34652464
],
[
9.12822482,
10.59025242,
10.78882943
],
[
2.82761964,
7.51719641,
6.87756518
],
[
2.98261379,
1.18554225,
11.12057342
],
[
2.86179127,
4.11455537,
8.5974545
],
[
3.67568651,
4.10481943,
0.73547175
],
[
7.22891847,
8.13098855,
0.31797654
],
[
7.46286781,
10.94276393,
2.21286007
],
[
3.4911774,
8.57409013,
3.66510142
],
[
8.5671944,
3.82600428,
4.84814358
],
[
0.93701767,
5.33534974,
8.73917223
],
[
7.65473909,
7.24303339,
5.26384679
],
[
5.84428496,
0.32632121,
6.58482737
],
[
10.65920826,
10.24443985,
5.29941161
],
[
3.79679579,
8.24565936,
1.74694802
],
[
0.22690825,
4.81935077,
3.22061265
],
[
10.13629147,
2.50445224,
4.34352129
],
[
3.56862712,
6.10346023,
8.26703142
],
[
10.10559529,
7.69116518,
6.65691175
],
[
8.07003489,
9.70722867,
7.25882339
],
[
1.26676165,
6.2972701,
5.99644877
],
[
8.29474622,
8.56039406,
9.97157384
],
[
9.52033878,
0.99446427,
7.4020612
],
[
1.62778833,
8.75361933,
7.92235566
],
[
3.54688832,
5.98631142,
11.13515727
],
[
2.86382753,
0.10040531,
6.47931367
],
[
9.72049535,
4.65505676,
0.56154966
],
[
1.80339196,
3.73386341,
4.94410782
],
[
2.61300871,
3.352168,
10.49582673
],
[
4.80996333,
1.57200514,
10.63664648
],
[
8.74170008,
0.65754823,
1.03340054
],
[
5.60930044,
3.73528675,
0.87947306
],
[
8.51726552,
9.48738746,
1.10018269
],
[
10.90908061,
9.8227492,
10.47413132
],
[
2.71073674,
5.11806175,
2.20898083
],
[
2.09264594,
8.57387408,
11.13696116
],
[
6.55037896,
4.44394859,
5.34773691
],
[
9.89933991,
7.57876153,
3.46192892
],
[
8.5216453,
10.47592388,
4.01851306
],
[
1.29061998,
0.90877015,
10.1236137
],
[
3.28218197,
10.64763139,
10.1001272
],
[
9.67616259,
6.18296819,
8.85900115
],
[
9.67395514,
4.66586753,
6.1811609
],
[
8.36441492,
6.82195737,
1.43029148
],
[
6.07997045,
9.81206158,
1.14884878
],
[
5.95777931,
5.97264141,
2.69636849
],
[
5.23733689,
8.50497126,
4.50204936
],
[
2.25276444,
9.06610422,
5.36240029
],
[
9.84242421,
1.16619851,
10.13495265
],
[
6.6798891,
6.0942535,
10.98029805
],
[
4.36351025,
8.73383465,
7.13630517
],
[
0.39265539,
10.94476733,
8.13307466
],
[
4.88453478,
4.27305998,
9.52529886
],
[
2.17537375,
1.42828899,
3.78131101
],
[
1.4944172,
2.73831819,
7.91382791
],
[
0.34063746,
6.26870139,
0.69996788
],
[
3.37522262,
11.19789115,
1.3044988
],
[
6.05952185,
0.83053609,
2.82734671
],
[
4.51899848,
1.91240569,
4.89403495
],
[
6.71661679,
6.82172092,
8.3530507
],
[
7.46096071,
11.2932786,
9.7015128
],
[
3.67783527,
6.50259159,
4.8965654
],
[
0.45864051,
1.01123348,
5.80751944
],
[
1.72736704,
7.48809317,
3.01632351
],
[
8.68305141,
4.5925139,
2.92658644
],
[
10.91566885,
3.29677975,
10.05917019
],
[
3.18969827,
2.35625853,
1.59789316
],
[
7.75540963,
3.16076226,
11.24596957
],
[
11.13427934,
2.37095421,
1.67136439
],
[
4.0610502,
10.57188314,
3.90410227
],
[
7.79232538,
2.04641355,
5.59950922
],
[
5.28551071,
8.2897636,
10.33106503
],
[
6.76016135,
2.31297387,
8.25877592
],
[
3.99222103,
3.16298738,
7.08988154
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5259"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3816930296272797249049261
|
3816930296272797249049261210207237898398772874636487570905569392944023265763303260762030364555999151764439916224175538140434117896406914609300491844198398
| 2025-04-16T18:58:19
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.5592
|
[
[
0.49515546,
0.27111829,
-1.06904255
],
[
0.25077443,
0.15459346,
-1.70295275
],
[
0.59386025,
-0.78168169,
-0.84660234
],
[
-0.66123728,
-0.0125245,
0.79000472
],
[
-0.4253395,
0.95776405,
-1.08515163
],
[
0.48313542,
0.10692652,
-1.28988476
],
[
-0.55005103,
0.65632519,
0.22490832
],
[
0.27405373,
0.44013532,
-0.26431279
],
[
-0.82985328,
-0.09423837,
0.05209093
],
[
-1.05444814,
-1.13805549,
-0.13226431
],
[
0.6740359,
0.62776108,
0.35481884
],
[
0.92466883,
-2.5499162,
0.98070621
],
[
-1.25607822,
0.46089925,
0.41832185
],
[
-0.75027633,
-0.198562,
0.49704913
],
[
-0.02073619,
-0.51731157,
-0.65738627
],
[
-0.27829883,
-1.1008242,
0.0759431
],
[
-0.00982087,
1.43395766,
-0.66765847
],
[
-0.30949233,
0.71160682,
0.77241278
],
[
-0.58910465,
-0.33124268,
-0.60021655
],
[
-0.42667849,
0.2316443,
0.10673744
],
[
-0.59555782,
0.36553881,
-0.23273681
],
[
-0.37400417,
-0.29604621,
-0.43125203
],
[
0.7015689,
-0.16153957,
0.52965001
],
[
0.5513517,
-0.09943381,
0.37387387
],
[
1.06033083,
-0.01212045,
0.31520063
],
[
0.51106884,
0.54037707,
-0.72734412
],
[
0.21401612,
-0.03830009,
-0.7258174
],
[
0.47593892,
0.7486619,
0.30014533
],
[
0.69687206,
-0.66827559,
0.97146647
],
[
-0.18056684,
-0.18164988,
1.38763258
],
[
-0.1240919,
-0.36876488,
-0.31858807
],
[
-0.67429899,
-0.32976588,
-0.30196116
],
[
-0.12782013,
-0.02589429,
0.71446151
],
[
-0.54408507,
-0.24524376,
-0.03880982
],
[
0.25300603,
-0.65382753,
0.23830667
],
[
0.40415999,
0.03653757,
0.46848168
],
[
0.1990639,
0.36571945,
0.26799043
],
[
-0.56115294,
0.01102596,
-0.01189281
],
[
0.40789568,
1.20789431,
-0.84260114
],
[
-0.4492853,
0.36215367,
-0.57950201
],
[
0.71818586,
0.15163554,
1.28897899
],
[
-0.18513867,
-0.43067824,
0.37789428
],
[
-0.65111374,
-0.39112303,
0.50779509
],
[
-0.15913846,
-0.27577219,
-0.9464911
],
[
-0.13239547,
0.23789705,
-0.16047973
],
[
0.51838002,
-0.9683703,
-0.10156901
],
[
0.15635334,
0.76825783,
-1.08475139
],
[
0.93931682,
-0.41145627,
-0.89162579
],
[
0.79598096,
-0.7873081,
-0.79047241
],
[
-0.31525904,
-0.38966215,
0.13529436
],
[
0.25586433,
0.90084329,
0.20328016
],
[
0.23385058,
0.49684427,
-0.18093884
],
[
-0.3693996,
0.61816302,
0.62242898
],
[
0.00772592,
0.4694278,
0.29022724
],
[
-0.27343731,
0.61531858,
0.51984884
],
[
-0.65716756,
0.60850064,
-0.38655975
],
[
0.7641517,
0.09294899,
-0.3489596
],
[
-1.06390523,
-0.56660059,
-0.34474481
],
[
-0.237299,
-0.35661734,
-0.13490831
],
[
0.2319533,
0.40640192,
0.49581853
],
[
-0.075291,
-0.17586677,
-0.90358627
],
[
0.01686683,
-0.28344797,
0.53329811
],
[
0.05874883,
-0.10596575,
0.71249734
],
[
-0.16260158,
0.06997481,
-0.30132579
],
[
0.50144942,
0.74433638,
0.29022764
],
[
-0.37917603,
0.65935353,
0.39664845
],
[
0.62337441,
-0.05018045,
-0.0808449
],
[
0.12937283,
-0.50464291,
-0.37783031
],
[
-1.40076997,
2.17738857,
-0.7622786
],
[
0.11038266,
-0.17144934,
0.00111831
],
[
-0.38433934,
0.18405738,
0.12588964
],
[
-0.9323968,
-0.55492778,
-0.10183832
],
[
0.14429074,
0.16060767,
-0.07243279
],
[
-0.43004056,
-0.47140577,
1.73394445
],
[
0.49462273,
-0.11292174,
0.2511726
],
[
0.6062876,
0.04989363,
-0.55682058
],
[
-0.32559505,
-0.16380315,
0.47459302
],
[
-0.6392848,
-0.63722704,
-0.45723152
],
[
-0.49154235,
-0.96365978,
-0.06563521
],
[
0.03187576,
-0.32547433,
-0.32533039
],
[
0.27870277,
-0.50197345,
-0.70582774
],
[
0.15941108,
0.49270119,
0.59734219
],
[
0.37149303,
-0.44148624,
-0.76331502
],
[
-0.12371343,
0.2643379,
-0.15217987
],
[
0.47569543,
0.22940074,
0.58713377
],
[
0.46211851,
-0.07971025,
-0.28598427
],
[
0.24694413,
-0.3031321,
0.37318214
],
[
0.07412037,
0.11811465,
0.19653659
],
[
-0.20646825,
-1.53911971,
1.39333277
],
[
1.27681776,
-0.35476142,
-0.04913464
],
[
-0.19278867,
0.08286166,
0.54629977
],
[
0.28121408,
0.96347381,
-0.32624805
],
[
-0.11695508,
-0.05003132,
0.57729257
],
[
0.35184881,
0.65594371,
0.12427493
],
[
-0.15119255,
0.45564952,
0.38326638
],
[
0.43871901,
-0.2521639,
0.56087953
]
] |
[
[
0.030215209828631653,
-0.003487732274616399,
-0.0018866290025444865
],
[
-0.003487732274616399,
0.025652255791548246,
0.003120803939520324
],
[
-0.0018866290025444865,
0.003120803939520324,
0.02756632516454206
]
] | true
| null | null | null | null | null | 2.884245
| 0.926448
| null |
CO_1244031336446038118417366
|
12440313364460381184173662428390614591878526326970796773429905721643827038141230983940378750147732397681152758251479998172025554305033519597761550891052323
|
664091122438465153907714742002649306284768584158155500319666677404721337736233479201120176945679018246034194971424604739321841949014448024997774774199212
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28521411,
1.5219744,
8.61988724
],
[
0.95803274,
10.36445945,
6.46763223
],
[
1.78582345,
5.75269234,
4.15146569
],
[
2.33683663,
7.00731993,
1.00938778
],
[
10.94744031,
5.20136534,
10.37845201
],
[
9.00952058,
8.68056344,
4.915925
],
[
7.61021723,
0.39051739,
7.92941567
],
[
5.77972828,
2.68930293,
6.23202446
],
[
9.7463691,
2.37152091,
0.13207911
],
[
9.87682254,
0.90803838,
5.46645859
],
[
1.39736554,
9.90537323,
9.69366392
],
[
5.89939122,
6.67781375,
4.48549564
],
[
4.45864324,
10.67796037,
6.019028
],
[
6.27201846,
2.5777848,
10.01285431
],
[
5.29258579,
6.29974221,
9.5897316
],
[
10.90928612,
6.04073882,
7.17448779
],
[
7.25926377,
4.8094364,
1.32390303
],
[
4.02766587,
0.93950972,
2.93223434
],
[
8.35924468,
7.90703935,
8.20560486
],
[
10.11069099,
6.08584799,
2.16169808
],
[
2.43823985,
2.16489743,
5.89107454
],
[
4.21773257,
9.54122911,
0.20344135
],
[
0.64762162,
2.84298285,
3.1240638
],
[
9.4415805,
10.35601882,
10.96081847
],
[
2.77913245,
7.60776212,
6.88082062
],
[
2.89943121,
1.14691313,
11.09256121
],
[
2.85791565,
4.17142269,
8.63151351
],
[
3.61658851,
4.06130081,
0.68580538
],
[
7.19661849,
8.06736406,
0.25713085
],
[
7.49555504,
10.87958231,
2.1405449
],
[
3.43025727,
8.53073488,
3.78796927
],
[
8.64356011,
3.9164235,
4.87478377
],
[
0.96754231,
5.30571311,
8.62303753
],
[
7.52850443,
7.4768683,
5.31031268
],
[
5.9602112,
0.50946612,
6.63551578
],
[
10.48141441,
10.24901246,
5.3846138
],
[
3.74202318,
8.28747152,
1.78408119
],
[
0.12075591,
4.90210601,
3.2774725
],
[
10.34312149,
2.29788348,
4.15252783
],
[
3.6075575,
6.2220275,
8.25454422
],
[
9.7232149,
7.59083543,
6.6106055
],
[
8.08245162,
9.79191752,
7.45492636
],
[
1.20914896,
6.5006505,
6.00058972
],
[
8.34621785,
8.80436756,
10.06682376
],
[
9.4378857,
1.14458422,
7.47250586
],
[
1.52438307,
8.84157789,
7.93486575
],
[
3.55087609,
5.89857957,
11.20478994
],
[
2.74003349,
0.16665872,
6.78006216
],
[
9.69344831,
4.63342071,
0.55698192
],
[
2.00129735,
3.83849352,
4.74990062
],
[
2.51212336,
3.18698723,
10.40682971
],
[
4.70469039,
1.54691086,
10.53284355
],
[
8.91500448,
0.52396772,
1.01545997
],
[
5.5302613,
3.76898582,
0.89295625
],
[
8.59171789,
9.32879697,
1.15340994
],
[
11.23497367,
9.56683809,
10.95865034
],
[
2.56064885,
5.10583887,
2.17832114
],
[
2.47494091,
8.55664274,
10.98033034
],
[
6.72649933,
4.3850279,
5.44714092
],
[
9.80110443,
7.49494891,
3.53076342
],
[
8.19350377,
10.38983232,
4.00270131
],
[
1.29532911,
0.751004,
9.91447404
],
[
3.32310295,
10.6590032,
10.00932923
],
[
9.91333689,
6.37399938,
9.05531916
],
[
9.89758995,
4.5923946,
6.25912656
],
[
8.43310633,
6.68473939,
1.22354587
],
[
6.08908507,
9.69199235,
1.11977432
],
[
6.16975023,
5.91264362,
2.73260764
],
[
5.44966242,
8.37516553,
3.96517841
],
[
2.10549353,
9.02419881,
5.38276845
],
[
10.04351774,
0.81361472,
10.12083841
],
[
6.8000851,
6.05176541,
10.97704058
],
[
4.35213753,
8.88752704,
6.80745599
],
[
0.13269465,
10.8309561,
8.15008123
],
[
4.88108017,
4.21586943,
9.46525767
],
[
1.83484336,
1.41363806,
3.9411235
],
[
1.60678539,
2.76896078,
7.73947744
],
[
0.37651294,
6.42264042,
0.61373187
],
[
3.57965689,
11.2205984,
1.2862129
],
[
5.96915475,
0.83419599,
2.67737665
],
[
4.32817213,
1.75313203,
5.01518569
],
[
6.73911501,
6.80882959,
8.22209684
],
[
7.20946926,
0.65761383,
9.8262404
],
[
3.68036369,
6.67282558,
4.94529142
],
[
0.40248129,
1.11566962,
6.15194901
],
[
1.69566651,
7.47788287,
3.06625364
],
[
8.62552165,
4.63388341,
2.96348067
],
[
10.66790029,
3.24585433,
9.78672179
],
[
3.07932975,
2.35804328,
1.53826857
],
[
7.71832189,
3.0933009,
0.00059571
],
[
0.03936962,
2.38038368,
1.2781909
],
[
3.86517291,
10.50244024,
4.08527867
],
[
8.04204093,
2.06029361,
5.26129413
],
[
5.30901873,
8.10850426,
10.50073979
],
[
6.74007383,
2.45594544,
7.98913136
],
[
3.94334364,
3.40902366,
6.90440704
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3832"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3839027743619838194037064
|
3839027743619838194037064838431766475329925496288372502122575422408613169215072528686167025978949006519612282046767103593886933544385922690803308732858307
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.506645
|
[
[
0.75702102,
-0.2406507,
-0.21519891
],
[
0.04267693,
0.41150261,
-0.41651959
],
[
-0.30743027,
-0.01812282,
0.68446125
],
[
-1.59986651,
0.31386179,
0.43759557
],
[
0.05093559,
-0.34381951,
0.73043359
],
[
-0.24874082,
0.28103956,
0.85396032
],
[
-0.73245315,
0.70522414,
0.96744339
],
[
-0.9320233,
-0.79428387,
0.46084193
],
[
0.24741279,
0.72167017,
-0.07432607
],
[
-0.50037053,
-0.16886808,
-0.1500118
],
[
1.52429312,
0.04522291,
-0.13144818
],
[
0.46593972,
-1.0140759,
-0.93137641
],
[
1.20518466,
-1.17648727,
2.22274256
],
[
-0.24710294,
-0.49342361,
-0.20297658
],
[
1.32437394,
-0.12669751,
-0.52582408
],
[
-0.09849768,
0.70594929,
-0.89761172
],
[
-0.34330884,
0.06014758,
0.61240536
],
[
0.694023,
0.36088764,
-0.9098547
],
[
0.69859286,
0.05613283,
-0.15112346
],
[
-0.72736115,
-0.83401507,
-0.03587909
],
[
-0.31806665,
-0.39243849,
0.32619836
],
[
0.06602758,
0.71330054,
0.40992269
],
[
-0.32413945,
-0.43319114,
-0.7726378
],
[
-2.03399027,
-0.27448674,
0.92428287
],
[
-0.30048103,
0.49671651,
-0.28816613
],
[
1.14679156,
0.987364,
-0.23840186
],
[
-0.99679061,
0.35182743,
0.1638623
],
[
-1.50651952,
-0.66956866,
-0.02338618
],
[
-0.11311098,
0.49345119,
1.092068
],
[
-0.77365287,
-1.01148011,
-0.10225525
],
[
-2.06601265,
0.24525823,
-0.2135155
],
[
0.88517633,
0.9406436,
-0.81172849
],
[
1.1016282,
-0.76443798,
0.09882287
],
[
-0.43545908,
-0.32942241,
0.68802401
],
[
-0.59459282,
0.60912713,
0.28519859
],
[
-0.41226749,
0.5139999,
-0.79845114
],
[
0.96296652,
1.44825877,
1.16850941
],
[
0.3496804,
1.22542476,
-0.59451162
],
[
0.14515166,
0.02560339,
0.38273154
],
[
0.37743619,
0.02490806,
0.1710994
],
[
-0.17423907,
-0.81961978,
0.46303098
],
[
-0.13966215,
-1.82721534,
0.29038131
],
[
0.03935677,
0.12848205,
-0.06833113
],
[
-0.17459344,
0.07394831,
-0.89407035
],
[
0.40062872,
0.69321483,
-1.32226675
],
[
0.31431464,
-0.00804403,
0.14674281
],
[
1.81943322,
-0.63718109,
-0.67482296
],
[
0.08860267,
0.95700777,
0.33514061
],
[
0.55253304,
-0.33736855,
-0.77421044
],
[
0.2605252,
-0.18964859,
0.38138978
],
[
-0.01098134,
-0.10557692,
-0.8754088
],
[
-0.19353304,
-0.74098592,
0.62227809
],
[
0.61651815,
1.50851946,
-1.01595033
],
[
0.1415139,
0.56509759,
0.64586655
],
[
-0.32418798,
-0.04629047,
-0.74660181
],
[
0.55822693,
-0.02236997,
0.61852315
],
[
-0.17240285,
0.56001057,
0.71334292
],
[
-0.19466338,
-0.22141714,
-0.14688302
],
[
0.09271212,
0.4868135,
0.00493115
],
[
0.5320084,
-0.14260329,
0.0270473
],
[
0.56124314,
0.49744839,
0.44083602
],
[
-0.50394264,
0.26582921,
0.02809634
],
[
-0.19736197,
-0.11948209,
0.36500304
],
[
-0.56733758,
0.29696404,
-0.25161262
],
[
-0.11511886,
-0.11876819,
0.31200725
],
[
-0.07925673,
0.53514004,
-0.21495623
],
[
-0.08879358,
0.26766733,
-0.96018382
],
[
-0.06161782,
0.47424894,
0.49527577
],
[
0.29300656,
-0.58439002,
-0.07940089
],
[
0.98744097,
-0.48053242,
-0.0954898
],
[
-0.09729226,
0.67731971,
0.33027585
],
[
-0.33517276,
-0.13534655,
-0.43134976
],
[
-0.85997532,
0.15886708,
-0.8367485
],
[
0.08615763,
0.37758891,
0.01255599
],
[
0.64827003,
0.34215752,
0.14260632
],
[
0.63546703,
-0.69391601,
0.51100032
],
[
-0.44063944,
-0.61458013,
-0.10493861
],
[
-0.35416551,
-0.45331267,
-0.53549095
],
[
-0.4117739,
-0.30513706,
-0.19887222
],
[
-0.87746647,
0.31264918,
0.35345304
],
[
-0.47273946,
0.03388433,
0.44657777
],
[
0.69906093,
0.18806185,
0.18698426
],
[
0.47848761,
0.08752664,
0.04096306
],
[
-1.14947122,
-0.04764833,
0.15668985
],
[
-0.25940581,
0.64271662,
0.02038014
],
[
0.46064253,
0.00138141,
0.38115764
],
[
-0.46994245,
0.56296406,
0.52971233
],
[
0.09567578,
-0.45575349,
0.52787084
],
[
-0.21098843,
-0.17791271,
-0.52142999
],
[
0.43264386,
-1.21445631,
-0.8540782
],
[
0.51469799,
0.32388218,
-0.05856578
],
[
-0.26889878,
-0.74819954,
-1.57700136
],
[
0.52795859,
-1.72333812,
0.66458293
],
[
-0.03489959,
-0.86066195,
-0.67992878
],
[
0.03663403,
0.60681907,
-0.3331262
],
[
0.94706447,
-0.44957368,
-0.17222503
]
] |
[
[
0.04251552286787682,
0.005214462863543989,
0.010441779334944095
],
[
0.005214462863543989,
0.0389583916527463,
0.004272782570364667
],
[
0.010441779334944095,
0.004272782570364667,
0.03191147998057219
]
] | true
| null | null | null | null | null | 2.788759
| 0.993175
| null |
CO_4825826045652107058585632
|
482582604565210705858563286401225813013502406003375271264967084792196321577057860173369949940101414233725211487974386119288717430694456029891642144141738
|
13204050196766364357566448933335512161013548894752172943703448817720518931197780837538270898517027581804692526807717582212136228701504244975344072002900311
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25441212,
1.45402973,
8.33204345
],
[
1.11186901,
10.2095139,
6.38366756
],
[
2.02055861,
5.64330224,
3.94719014
],
[
2.12482889,
7.18138285,
0.7832453
],
[
11.09704568,
5.13090844,
10.16334836
],
[
9.318466,
8.58328508,
4.64694423
],
[
7.8596961,
0.36562558,
8.09183544
],
[
5.74092003,
2.60566025,
6.66124666
],
[
9.69472969,
2.30599736,
0.04804851
],
[
9.93185538,
0.71450336,
5.11651788
],
[
1.31362396,
9.81079482,
9.59972619
],
[
5.90037451,
6.65763004,
4.47554988
],
[
4.61774266,
10.79464817,
5.92434818
],
[
5.78695506,
2.38830009,
10.55679535
],
[
4.97243499,
6.57512633,
9.87597067
],
[
10.78554567,
6.05274916,
6.94531885
],
[
7.3159701,
4.69172746,
1.3351594
],
[
4.10104794,
1.16980437,
3.1077931
],
[
8.26399918,
7.84042001,
8.41711546
],
[
10.26871829,
5.81063257,
2.14090745
],
[
2.45528006,
2.1637928,
5.9736954
],
[
4.62355052,
10.10800475,
0.21838458
],
[
1.02119431,
2.67879126,
3.02276244
],
[
9.51100141,
10.25465559,
11.17043103
],
[
3.03940339,
7.56862509,
6.66667952
],
[
2.17786184,
1.10250026,
0.16758978
],
[
2.73607879,
4.29923793,
8.6875216
],
[
3.578268,
4.2149787,
0.51939115
],
[
7.29274497,
8.01786298,
0.60428314
],
[
7.62126955,
11.03944125,
2.40271887
],
[
3.4909567,
8.76935347,
3.32112152
],
[
8.20222243,
4.06034471,
4.67803094
],
[
0.69194124,
5.30069412,
8.34752075
],
[
7.50861541,
7.77217079,
4.65037267
],
[
6.36417405,
0.39291586,
6.59431507
],
[
10.71263469,
10.0159824,
5.39843155
],
[
3.28255369,
8.7432043,
1.2711003
],
[
0.24641253,
4.58493069,
3.24721433
],
[
10.80294775,
1.59956404,
3.64450543
],
[
3.42784249,
6.26505724,
8.22190469
],
[
9.59030737,
7.78738151,
6.59838034
],
[
8.04455835,
9.82268564,
7.96845662
],
[
1.21886937,
6.40407118,
5.8563583
],
[
8.48551955,
8.55604714,
10.39843372
],
[
9.4411042,
1.03712479,
7.23969729
],
[
1.74566212,
8.76917333,
7.71274967
],
[
3.629949,
6.26079235,
0.05737228
],
[
2.88448311,
0.05315508,
6.60417915
],
[
9.94609096,
4.33425882,
0.44522202
],
[
2.06882068,
3.72130699,
4.72511859
],
[
1.75098803,
4.48600615,
10.61290133
],
[
3.50399385,
2.41164293,
10.57450718
],
[
8.96036574,
0.47680563,
1.15711301
],
[
5.42849995,
3.58592293,
0.88578204
],
[
8.75522473,
9.30328735,
1.53680479
],
[
11.3224991,
9.88296531,
11.05124597
],
[
2.75753005,
5.09041618,
2.13189411
],
[
1.83375323,
8.06790946,
10.38614387
],
[
6.54087324,
4.16708993,
5.87650632
],
[
10.12723122,
7.28460378,
3.48230569
],
[
8.53996745,
10.55152779,
4.12377479
],
[
1.07266434,
0.8154142,
9.85240951
],
[
3.00837028,
10.67928003,
10.39004396
],
[
9.82127137,
6.35163314,
8.91620746
],
[
9.65997606,
4.88549077,
5.80939754
],
[
8.40956431,
6.45020364,
1.4455687
],
[
6.26329108,
9.66392849,
1.61834096
],
[
6.51641546,
5.1443999,
3.27813063
],
[
5.18060881,
7.89764036,
3.20068522
],
[
2.26158495,
9.06044431,
5.10830803
],
[
9.15997249,
0.49292532,
9.84360543
],
[
6.43972244,
6.13140638,
0.03622545
],
[
4.66404257,
8.89166753,
6.68274675
],
[
0.07986314,
10.61520168,
8.14247774
],
[
4.53695446,
4.46720748,
9.77799418
],
[
2.18112962,
1.34201174,
4.01647635
],
[
1.51904776,
2.79422352,
7.79363598
],
[
0.16562773,
6.43067172,
0.64925534
],
[
3.5208384,
0.07779119,
1.51969818
],
[
6.14133866,
0.98806251,
2.67984275
],
[
4.57312008,
1.74894542,
5.16440313
],
[
6.50774892,
6.97339925,
8.51010366
],
[
5.60996254,
0.47751475,
10.88876445
],
[
3.92616827,
6.46643594,
5.04460672
],
[
0.51063409,
0.99336134,
6.20885531
],
[
1.88737554,
7.43367473,
2.9212526
],
[
8.86490611,
4.16962265,
2.70202092
],
[
10.46025534,
3.0444668,
9.55762977
],
[
2.86281693,
2.52234874,
1.86267316
],
[
7.68253795,
3.0643556,
0.09216171
],
[
0.28773412,
1.87741415,
0.99901648
],
[
4.27461111,
10.62929417,
4.04432745
],
[
8.39434329,
2.21843783,
4.8659968
],
[
5.49209567,
8.49561022,
10.73958112
],
[
6.4869635,
2.05941625,
8.60980473
],
[
3.88231849,
3.2886781,
7.20321806
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_338"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3839450631328159925502676
|
383945063132815992550267621264373781636770545550964099621436041298665170030253044142400996264470848760585823472599689123507682577888987353568334628559241
| 2025-04-16T20:40:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.829639
|
[
[
-0.53394732,
0.17994336,
-0.30725538
],
[
-0.62917215,
-0.00126832,
-1.18892818
],
[
0.30515759,
-1.1724501,
-0.51209062
],
[
0.22288575,
0.29347767,
-0.22435857
],
[
-0.5594868,
-0.66001558,
0.11044051
],
[
-0.61504862,
-0.61614464,
-0.05151759
],
[
0.4023619,
0.46455555,
-1.29248905
],
[
0.51449282,
-0.2184018,
1.61144009
],
[
0.20783413,
1.16329156,
1.46065311
],
[
0.75324286,
-0.79855951,
-0.28955443
],
[
-1.20360768,
0.91194775,
0.7664993
],
[
0.82726623,
-0.0859491,
0.19285985
],
[
1.12621906,
-0.48944686,
0.71968555
],
[
0.3563064,
0.20311385,
0.03795764
],
[
1.08920082,
0.97866209,
-0.04632168
],
[
-0.51851969,
-0.27887158,
0.42316259
],
[
0.14175524,
1.08500623,
1.3007112
],
[
-0.70527893,
-0.25198091,
1.29761223
],
[
-0.41323977,
-0.62126754,
-0.07962461
],
[
-0.48595203,
-1.41269587,
-0.10563367
],
[
0.66698438,
-1.08875685,
-0.98177967
],
[
0.50454026,
-1.56102509,
-0.15984762
],
[
-0.11273416,
-0.33763913,
0.58656713
],
[
0.65579538,
-0.60340913,
0.07283356
],
[
-0.06538265,
1.14006485,
-0.80977308
],
[
0.03980852,
0.70215472,
-0.05972069
],
[
0.51256553,
0.68253497,
1.25602051
],
[
0.83342009,
0.62531794,
0.66744059
],
[
-0.13886057,
0.52854225,
-0.33645832
],
[
0.58073093,
-0.85364935,
0.2812557
],
[
0.30525052,
1.27864973,
0.86653344
],
[
0.24530373,
1.21232175,
-0.11685875
],
[
-0.03144281,
-0.68710773,
0.5639526
],
[
0.39701623,
0.69673438,
-0.67260613
],
[
-0.91369082,
0.49780239,
-0.41593965
],
[
-0.26955457,
0.17952494,
0.13938887
],
[
-0.42721405,
-0.41095176,
-0.23912618
],
[
-0.34144051,
0.81494488,
0.21893706
],
[
0.28374044,
0.51765922,
-0.43370382
],
[
0.02545583,
0.60893562,
0.05579376
],
[
0.15060829,
-0.38894952,
0.11073129
],
[
0.57845024,
-1.4869228,
-0.32160386
],
[
0.57481702,
0.0134019,
-0.67199094
],
[
0.19744622,
-0.23565693,
0.48858965
],
[
0.70814231,
-0.01951861,
0.76977984
],
[
0.32645162,
-0.25656042,
-0.36982655
],
[
-0.91429312,
0.04822496,
0.50848179
],
[
0.65060959,
0.60917869,
-0.04005455
],
[
-0.38106813,
0.63803589,
-0.54678974
],
[
0.02319165,
-0.36105785,
0.73246258
],
[
-0.37764194,
-0.02037277,
-1.09483319
],
[
-0.1951441,
-0.47544652,
0.51364245
],
[
0.35088838,
0.5790456,
-0.27866428
],
[
-0.47172376,
-0.1967838,
-0.60408098
],
[
-0.27739885,
-0.89522362,
0.28773464
],
[
0.14793744,
-0.08668206,
-0.27876716
],
[
-0.09875711,
0.1793117,
-1.13399429
],
[
0.51597042,
-0.27486692,
0.38756051
],
[
-0.2652668,
-0.77299641,
-0.73239321
],
[
-0.02865622,
0.41004959,
0.50411233
],
[
-0.09820446,
0.09164749,
0.27620403
],
[
-0.10812194,
-0.0211139,
-0.73816304
],
[
-0.03901393,
-0.48837665,
0.12443276
],
[
0.37019658,
-0.06261858,
-0.81710447
],
[
0.1646247,
0.03842499,
0.14170081
],
[
1.16781815,
-0.28117969,
0.40657827
],
[
-0.24573303,
-0.35998362,
-0.00658029
],
[
0.47711427,
-0.76783996,
0.20921783
],
[
-0.10180201,
-0.16725919,
0.15514728
],
[
-0.07759628,
-0.84153833,
-0.20848439
],
[
0.35828682,
-0.51701269,
-0.08794249
],
[
0.06670958,
-0.26540442,
-1.22860015
],
[
-0.37681545,
0.35695993,
0.0423039
],
[
-0.5225042,
0.12354643,
0.02813227
],
[
0.74995992,
-0.65367169,
0.3001609
],
[
0.25984048,
0.94032089,
0.00158865
],
[
-1.56650274,
-0.32068697,
0.42005626
],
[
0.77162576,
1.36696894,
-0.33021814
],
[
0.23306001,
0.14948714,
0.64543718
],
[
-0.31697405,
0.09471594,
0.09906257
],
[
-0.16409162,
-0.13525628,
-0.34158672
],
[
-0.13023366,
-0.3584859,
0.62320153
],
[
-0.72633098,
-0.05668371,
0.86438012
],
[
-0.90242937,
0.40909813,
0.33530193
],
[
-0.24758675,
0.30518792,
0.65005164
],
[
-0.91455703,
0.38928501,
-0.98261376
],
[
0.03498473,
0.03394029,
0.29698148
],
[
0.62018859,
0.28117026,
-1.2545899
],
[
-0.20187835,
-0.82741538,
-0.32879313
],
[
-0.08558453,
-0.34087167,
-0.17480379
],
[
-0.24296931,
-0.25114534,
-0.12835129
],
[
0.42228624,
0.3893511,
-1.0054325
],
[
-0.61436823,
-0.74757168,
-0.00159369
],
[
-1.34920415,
0.88334522,
0.23391142
],
[
-1.43729915,
1.58736114,
-0.39810326
],
[
0.48539306,
0.4813483,
-0.27318146
]
] |
[
[
0.05440078939391799,
0.00043513374302759023,
-0.0006379293373346421
],
[
0.00043513374302759023,
0.028057074305299964,
0.006775985536837514
],
[
-0.0006379293373346421,
0.006775985536837514,
0.03543852341425953
]
] | true
| null | null | null | null | null | 2.17808
| 0.964014
| null |
CO_8576939258814090959291776
|
8576939258814090959291776353147420465522987395894734615882851027904761408142845985031829134971787349102220319246867577973695671019679251595421710334687553
|
643651058031043861605074941683372150539315736513148089571809517064849944500909536173760268733974549594991136351690565960512742416054872513333814035663719
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25383262,
1.43395965,
8.47995346
],
[
1.06978947,
10.30332349,
6.5003616
],
[
1.86922843,
5.66883848,
4.19896596
],
[
2.38658378,
7.00255053,
1.13556023
],
[
11.31745688,
5.06070182,
10.27592615
],
[
9.29015447,
8.59215589,
4.75597417
],
[
7.53019186,
0.55075883,
8.31548214
],
[
5.93598941,
2.61981754,
6.07400861
],
[
9.65942601,
2.34879417,
11.29940404
],
[
9.62603352,
0.72322111,
5.31925306
],
[
1.45607029,
9.77198272,
9.74478206
],
[
6.01799848,
6.49288126,
4.4061983
],
[
4.42382187,
10.6599593,
6.03492778
],
[
6.01109652,
2.70468936,
10.07250927
],
[
5.17379748,
6.41993051,
9.63400771
],
[
10.86790618,
6.10991909,
7.1540111
],
[
7.23043686,
4.78466139,
1.12951762
],
[
3.93686473,
1.04404409,
2.96651065
],
[
8.37105177,
8.05286541,
8.36618856
],
[
10.1961848,
5.98297929,
2.03993894
],
[
2.3592305,
2.14773463,
5.9743106
],
[
4.26424638,
9.74242789,
0.21434378
],
[
0.72307416,
2.67728533,
3.04442363
],
[
9.22105996,
10.43156019,
10.98018849
],
[
2.97418257,
7.50229408,
6.87345278
],
[
2.56420939,
1.217882,
11.21797289
],
[
2.87219497,
4.10526955,
8.54486261
],
[
3.57621985,
4.17024317,
0.61557383
],
[
7.17267371,
8.08063289,
0.5310598
],
[
7.40440393,
11.13577575,
2.26193832
],
[
3.59896619,
8.48611163,
3.76428836
],
[
8.70269787,
3.8255733,
4.74045348
],
[
1.01319802,
5.27727378,
8.3734431
],
[
7.72321331,
7.33563027,
5.0901914
],
[
6.10997257,
0.28620939,
6.75764551
],
[
10.65269547,
10.11053192,
5.40194949
],
[
3.73407029,
8.5526272,
1.74938308
],
[
0.29497155,
4.72781808,
3.11052805
],
[
10.27001722,
2.29647057,
4.24048979
],
[
3.59310326,
6.0988397,
8.14390073
],
[
9.77887721,
7.86527647,
6.75284235
],
[
7.97034277,
9.9893345,
8.16570841
],
[
1.19877267,
6.49515782,
6.0071425
],
[
8.30988522,
8.67093615,
10.30073208
],
[
9.26980864,
1.11892913,
7.19633717
],
[
1.70765136,
8.71235382,
8.007779
],
[
3.8141931,
6.15097965,
11.25701656
],
[
2.76411025,
0.12257951,
6.74366915
],
[
10.06505555,
4.36672954,
0.53753033
],
[
2.00463311,
3.71512558,
4.72482119
],
[
1.98609933,
4.15303506,
10.6531056
],
[
3.91737677,
2.34432693,
10.31782022
],
[
8.6568431,
0.72294444,
1.01830765
],
[
5.54165101,
3.67449237,
0.80773231
],
[
8.51268374,
9.57269977,
1.32909163
],
[
11.0362351,
9.81634743,
10.84813283
],
[
2.92831669,
5.22165418,
2.2893291
],
[
2.29594884,
8.4758431,
10.9693477
],
[
6.71809597,
4.4600327,
5.45447012
],
[
10.1787229,
7.42939533,
3.44000454
],
[
8.47292438,
10.58602457,
4.03102293
],
[
0.90106934,
0.93034422,
10.27021413
],
[
3.18024274,
10.86878547,
10.11330064
],
[
10.03914317,
6.33531757,
9.12741091
],
[
9.86370734,
4.80165197,
6.06439775
],
[
8.41928008,
6.65801797,
1.24409802
],
[
6.0788904,
10.00175123,
1.13507533
],
[
6.11271534,
5.89337546,
2.57939574
],
[
5.53770221,
8.3137017,
3.82633521
],
[
2.34996984,
9.12233266,
5.43030011
],
[
9.36079581,
0.87027381,
9.79762048
],
[
6.53701734,
6.12463969,
11.17016683
],
[
4.53089111,
8.78424639,
6.77675812
],
[
0.33303952,
10.78724907,
8.29864461
],
[
4.82061787,
4.42577077,
9.45523329
],
[
1.91879137,
1.19379764,
3.89426131
],
[
1.67923265,
2.58416549,
7.88213689
],
[
0.43507572,
6.21253095,
0.68538007
],
[
3.38769498,
11.29697589,
1.27272088
],
[
5.90311989,
1.04985003,
2.61937433
],
[
4.41340423,
1.75451661,
4.98871714
],
[
6.7107108,
7.07833695,
8.31588026
],
[
6.55807728,
0.78884742,
10.00287513
],
[
3.86558587,
6.5324129,
4.93958813
],
[
0.41237788,
1.02710131,
6.19852842
],
[
1.97088566,
7.38753264,
3.17224929
],
[
8.64470292,
4.51997259,
2.84882584
],
[
10.67796841,
3.11346762,
9.73578696
],
[
2.89303953,
2.53465818,
1.72968938
],
[
7.783379,
3.27616858,
11.05220184
],
[
11.2613645,
2.11525949,
1.36854203
],
[
3.99440865,
10.54667387,
4.09182296
],
[
7.83979461,
2.10649155,
5.20543231
],
[
5.50178923,
8.29654955,
10.58156628
],
[
6.81496703,
2.47650257,
8.07773377
],
[
3.93398895,
3.14706608,
7.04876898
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2176"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3836760428614498860279382
|
3836760428614498860279382876993933741725867062358402962859265482457393962064652526066329963404256163891743772302684626774840966683421238885660507409873337
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.532563
|
[
[
-0.68716701,
-0.87946902,
1.08719638
],
[
0.24017944,
-1.51567892,
1.3187087
],
[
-0.39551707,
0.69410312,
0.03947416
],
[
0.25700825,
-0.78864773,
-0.0274323
],
[
-0.40976063,
-0.24435083,
0.59641573
],
[
0.4244468,
0.28210335,
-0.50779713
],
[
0.41153379,
0.27239734,
0.095056
],
[
0.17129341,
0.24592787,
0.97042166
],
[
-0.70323871,
-0.33650515,
0.88670904
],
[
-1.2172004,
-0.44713034,
0.3462122
],
[
-0.14962774,
1.99683613,
-1.0152071
],
[
0.10214194,
0.37601826,
-0.369813
],
[
-0.21469307,
-0.46574431,
-0.17799978
],
[
-0.06352593,
0.45309214,
-0.1317917
],
[
-0.01293818,
0.70790208,
0.57723638
],
[
1.74475821,
0.05447189,
0.3673715
],
[
0.12417883,
-0.22746482,
0.54564128
],
[
0.32332237,
-0.14078109,
-1.46567171
],
[
-0.77102979,
-0.621504,
0.19457143
],
[
-0.64741615,
0.62677578,
-0.81053538
],
[
0.38689186,
0.08897609,
-0.75594036
],
[
0.17072048,
0.12563924,
-0.61492111
],
[
0.65563723,
-0.89733789,
-1.2713789
],
[
-0.60445604,
0.67997868,
-0.27912715
],
[
-0.38480037,
-0.53053297,
-1.26797478
],
[
0.11009252,
0.37393541,
-0.57197782
],
[
0.00819164,
-0.37035724,
1.51050346
],
[
0.89438375,
0.46805866,
-1.17715279
],
[
0.50493943,
-1.36614244,
0.69024499
],
[
0.8208163,
0.46688443,
-0.4430018
],
[
-0.39543689,
0.70499498,
0.94919322
],
[
0.10804399,
-0.72929591,
1.52646999
],
[
-0.92399787,
0.20904828,
-0.587266
],
[
-0.80391819,
-0.07483232,
-0.2196323
],
[
0.43894277,
0.45568118,
0.2550979
],
[
-0.99380131,
-0.62300871,
-0.90550943
],
[
0.10544577,
0.77609115,
0.02991515
],
[
-0.39109041,
0.58465455,
0.63899075
],
[
-0.81223206,
0.25088172,
0.27607942
],
[
0.90591378,
0.1445579,
-0.1439756
],
[
-0.06786506,
0.02216634,
0.49695806
],
[
0.30536419,
-0.3303639,
-0.01320609
],
[
-0.19858105,
-0.47736899,
-0.01153236
],
[
0.08350874,
0.32751921,
-0.91877977
],
[
0.14995146,
0.40335793,
0.23294204
],
[
-0.17901688,
0.02857787,
0.10011286
],
[
-0.57323203,
0.38968015,
0.52108268
],
[
-0.50942725,
1.50902306,
0.65678439
],
[
0.92904699,
0.04504198,
-0.33737076
],
[
-0.29490165,
0.31249835,
0.38050264
],
[
0.99010954,
0.31905722,
0.07057413
],
[
-0.34517705,
-1.07387104,
1.03843139
],
[
-0.27448791,
-0.50603936,
0.1958664
],
[
0.01901104,
-0.24587611,
-0.42136347
],
[
-0.09114956,
0.62859246,
-0.00432655
],
[
0.48888686,
-0.30397826,
0.59620951
],
[
-0.2294629,
-0.16508512,
-0.03795415
],
[
0.25618787,
-1.26692081,
0.3184607
],
[
0.66774375,
-0.48632918,
-0.30628868
],
[
-0.30161685,
-0.92234109,
-0.34664683
],
[
-0.02635731,
0.26460249,
0.34719029
],
[
-0.60782991,
0.4972532,
-0.11707773
],
[
-0.02711095,
-0.51888463,
0.44510915
],
[
-0.09043306,
0.30492598,
0.06248946
],
[
-0.86487139,
-0.50373352,
-0.81898178
],
[
0.20465176,
0.46667486,
0.43864557
],
[
-0.03846521,
0.37674998,
0.03587223
],
[
0.19405987,
-0.9590353,
0.15915262
],
[
0.02835022,
0.5373149,
0.13421045
],
[
-0.03884994,
0.4203474,
0.03166926
],
[
-0.78319088,
-0.25475171,
-0.92450381
],
[
-0.50641163,
-0.07199346,
-0.96723368
],
[
-0.17766004,
-0.1707894,
0.00482201
],
[
-0.21161796,
0.61879695,
-1.23578755
],
[
0.47384507,
0.75013117,
-0.66223526
],
[
-0.46350332,
-0.05829272,
0.38015197
],
[
0.03144685,
0.09003483,
-0.58023931
],
[
0.20968008,
-0.12257911,
0.1522979
],
[
-0.40892082,
-0.10783897,
-0.63802286
],
[
-0.30089103,
-0.16777349,
0.47212998
],
[
0.29783308,
-0.01762375,
0.18082712
],
[
1.00165623,
0.29360695,
0.14867842
],
[
0.0076847,
0.01183857,
0.10836748
],
[
0.26477423,
-0.07296038,
0.28146032
],
[
1.75520667,
0.24753667,
0.5965385
],
[
0.75462802,
0.08962222,
0.17812989
],
[
0.12273901,
0.23024749,
0.37555519
],
[
0.45661481,
0.15696626,
0.44348692
],
[
-0.3542536,
-0.67265398,
0.7504927
],
[
0.12865255,
-0.05713744,
-0.27247628
],
[
0.02614732,
-0.00580761,
-0.25986172
],
[
0.17937205,
-0.70042004,
0.11948072
],
[
-0.5242103,
1.28808998,
-0.89447579
],
[
0.02335658,
-0.28659838,
0.10723844
],
[
0.28756628,
-0.43828568,
0.16970501
],
[
-0.01179921,
-0.54195901,
-1.09494399
]
] |
[
[
0.05574040981537209,
-0.003272999344717439,
-0.0013652467908986231
],
[
-0.003272999344717439,
0.03801726397030197,
0.0068105501655314135
],
[
-0.0013652467908986231,
0.0068105501655314135,
0.040093598268788326
]
] | true
| null | null | null | null | null | 2.245081
| 0.900053
| null |
CO_6343471098236521969623327
|
6343471098236521969623327767335978654552541401483392993914573176210146002440324126056755386214842332045710198822972941934508146129849854711477277224852353
|
2236311695884598458244391084522883867260736698755998679321617540089077767849834642200876617705609075906404114370304187509235035284584759625877913835279133
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05772814,
1.49629507,
8.32047949
],
[
1.18568953,
10.41651829,
6.26893376
],
[
2.122282,
5.65166469,
4.02581745
],
[
2.13467608,
7.19194754,
0.78356071
],
[
11.15175076,
5.0368325,
10.11626297
],
[
9.17039727,
8.51109069,
4.76711418
],
[
7.66032138,
0.37403607,
8.41111193
],
[
5.97587328,
2.55867264,
6.36193612
],
[
9.70310528,
2.32748839,
11.28553542
],
[
9.80029822,
0.70018643,
5.33639093
],
[
1.42288626,
9.79917297,
9.69337241
],
[
5.88688362,
6.3258566,
4.47439064
],
[
4.68727222,
10.56309957,
5.95359791
],
[
5.77444497,
2.44077234,
10.41506799
],
[
5.09909835,
6.36477973,
9.68750631
],
[
10.79535276,
6.11275069,
6.95664103
],
[
7.23865407,
4.78697998,
1.16933748
],
[
4.10167242,
1.217196,
3.17535382
],
[
8.32977334,
7.88951571,
8.43943116
],
[
10.22224061,
5.86717043,
2.09576564
],
[
2.56834297,
2.20152791,
6.01099591
],
[
4.66111705,
10.19204895,
0.1088064
],
[
0.77059868,
2.71027971,
3.1411397
],
[
9.40873024,
10.25695663,
0.04287793
],
[
3.00280033,
7.6261092,
6.73932132
],
[
2.28402064,
1.25949182,
0.19867172
],
[
2.77833326,
4.30479643,
8.56035939
],
[
3.44787416,
4.21352919,
0.6130163
],
[
7.12410698,
8.09369484,
0.52180797
],
[
7.45949942,
10.973668,
2.46513541
],
[
3.38754328,
8.77292851,
3.24432336
],
[
8.60452969,
3.83009413,
4.6770745
],
[
0.89323462,
5.22284424,
8.31662121
],
[
7.55579313,
7.40964396,
4.89492228
],
[
6.09509177,
0.39594549,
6.73717777
],
[
10.75526835,
10.16943482,
5.41043249
],
[
3.38134069,
8.7503077,
1.21915816
],
[
0.40924265,
4.66774903,
2.88725285
],
[
10.39709536,
2.2052951,
4.08142923
],
[
3.41972464,
6.25990864,
8.23141505
],
[
9.58751237,
7.78029487,
6.66072426
],
[
7.71871185,
9.78276132,
8.12575906
],
[
1.18865663,
6.62483926,
5.89596981
],
[
8.45073318,
8.58672247,
10.43494512
],
[
9.30606592,
0.75350511,
7.34241531
],
[
1.93190646,
8.96716268,
7.73047555
],
[
3.59834284,
6.19519697,
11.13001297
],
[
2.99393179,
0.09663042,
6.42878251
],
[
9.78629773,
4.31380263,
0.34561702
],
[
2.01844565,
3.70696208,
4.73534963
],
[
1.64720084,
4.18235412,
10.5117
],
[
3.63573761,
2.37125841,
10.54778632
],
[
8.8880431,
0.56538958,
1.30334896
],
[
5.37782344,
3.72996265,
0.90578447
],
[
8.55285085,
9.23338742,
1.58874659
],
[
11.22228084,
10.03496336,
10.97318547
],
[
2.99462697,
5.37732969,
2.20234409
],
[
1.66254966,
8.0828332,
10.42591637
],
[
6.65073023,
4.35995277,
5.41135483
],
[
10.17717313,
7.41332708,
3.52430411
],
[
8.44967772,
10.48248244,
4.19189485
],
[
1.00513614,
1.00281823,
10.02848478
],
[
3.02410012,
10.82513656,
10.36279865
],
[
9.88483129,
6.29814486,
8.8443048
],
[
9.89795816,
4.74092569,
5.92950675
],
[
8.46675487,
6.49044235,
1.19397585
],
[
6.12862758,
9.71204679,
1.48677338
],
[
6.27465394,
5.68615627,
2.73031534
],
[
5.00413224,
7.85213386,
3.53044064
],
[
2.42586379,
9.06431392,
5.13049118
],
[
9.07643416,
0.56158206,
10.0822196
],
[
6.44032325,
6.17278541,
11.25767594
],
[
4.69638696,
8.75861159,
6.67004349
],
[
0.36569491,
10.75179924,
8.18178369
],
[
4.63473891,
4.35377782,
9.73997425
],
[
2.16500483,
1.31841341,
3.98232682
],
[
1.65688761,
2.63517611,
7.83505025
],
[
0.14741695,
6.31788252,
0.50513234
],
[
3.63589599,
0.18929267,
1.46970495
],
[
6.12757461,
1.09309266,
2.67603274
],
[
4.5153643,
1.99288731,
5.06652306
],
[
6.63325519,
6.8815431,
8.42339815
],
[
5.87049622,
0.41324255,
10.45714107
],
[
3.75846871,
6.21350167,
5.08912608
],
[
0.29738497,
1.12451936,
6.16245819
],
[
1.76452854,
7.48135265,
2.88208714
],
[
8.72899127,
4.3645912,
2.78255397
],
[
10.38444806,
2.99153241,
9.44343673
],
[
2.74295322,
2.67699337,
1.75686455
],
[
7.61205591,
2.93892115,
11.3062966
],
[
0.16265202,
2.01170173,
1.26945842
],
[
4.31212835,
10.68764997,
3.96619229
],
[
8.05488932,
2.01729819,
5.50897557
],
[
5.44253409,
8.5235558,
10.55814221
],
[
6.50893161,
2.36142866,
8.40804525
],
[
4.02246368,
3.33562244,
7.20677271
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_807"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3835696752331064908102652
|
3835696752331064908102652215606618010768760218231584032746814968600127221267196182260056436366291443267352621178405046442724125091506084627739151016412042
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.010299
|
[
[
0.99909821,
-0.29853309,
0.36872128
],
[
0.16546313,
0.34975115,
-0.22221437
],
[
-0.52265561,
-1.87223648,
-0.33124137
],
[
0.68701753,
0.90919201,
-1.26667642
],
[
1.57102488,
-0.77451573,
1.35761302
],
[
-0.90962063,
1.34277191,
0.53150836
],
[
-0.18895299,
-0.27146069,
0.37065907
],
[
-0.43163937,
-1.4343184,
1.0698499
],
[
0.75392144,
-0.38639772,
0.16314349
],
[
-0.01453961,
-0.39954619,
-1.22980726
],
[
0.48687416,
0.48031324,
0.45098997
],
[
0.81818864,
0.82709072,
-0.70968004
],
[
0.56427869,
-0.73325339,
-0.49329062
],
[
1.04605939,
-0.42333657,
-0.98183234
],
[
0.13971257,
0.97759283,
0.36597887
],
[
0.99720657,
1.3464533,
-0.37497998
],
[
-0.63242312,
-0.11941667,
-0.34421215
],
[
-0.69595006,
-1.12157526,
-0.41876112
],
[
1.17764282,
2.01323087,
0.31028727
],
[
1.04751171,
0.2330226,
0.64651958
],
[
1.25562831,
0.34100997,
-0.42862427
],
[
-0.24700551,
0.73618236,
-0.53286051
],
[
-0.53268406,
-0.53695321,
0.50553174
],
[
0.09601111,
0.27776951,
-1.25710369
],
[
1.73717753,
1.17030846,
0.67857902
],
[
1.11807943,
-0.77192314,
-0.001009
],
[
-0.19712995,
-1.15110303,
-0.32800626
],
[
1.55779734,
-1.36015275,
-0.12725641
],
[
0.16792542,
0.34509945,
-0.99543004
],
[
-0.98784606,
-0.06879077,
-0.47399092
],
[
0.98197576,
1.46787337,
-0.61623553
],
[
0.40386431,
-0.28150416,
-0.33339008
],
[
0.00254105,
0.10544552,
0.698221
],
[
0.1753568,
-0.34793038,
-0.06636636
],
[
-0.90895792,
-0.21611389,
-0.73234854
],
[
-0.05613234,
0.37247833,
-0.23505503
],
[
-1.09646142,
-0.58688077,
0.8275726
],
[
0.09183651,
-0.1764113,
0.02807214
],
[
-0.2082135,
0.35269079,
0.57100459
],
[
-0.45466262,
0.24978549,
-0.26689693
],
[
-0.14906282,
0.16305713,
-0.0625838
],
[
-0.03324412,
-1.22279798,
0.04263405
],
[
-0.63342082,
-0.21137059,
0.24449188
],
[
-0.36391149,
-1.33654383,
-0.63150384
],
[
0.82294893,
0.43273211,
-0.16282285
],
[
-0.35198142,
-0.00652749,
0.79625664
],
[
-0.21370219,
0.19563575,
-0.00319014
],
[
-1.00890526,
0.42865551,
0.52819823
],
[
-0.21817322,
0.98764596,
0.2514387
],
[
0.72656847,
-0.06603423,
-0.20274919
],
[
0.0540381,
-0.42778841,
-0.83109053
],
[
-1.12352848,
-0.62698295,
0.52611459
],
[
0.43963362,
1.04098871,
0.04453999
],
[
-0.90753867,
0.00416385,
-0.04336186
],
[
-0.00148797,
-0.46956783,
1.32091559
],
[
0.34398121,
-0.01501387,
0.14882372
],
[
-0.55043627,
1.01490965,
0.99947448
],
[
0.11544886,
-0.7328336,
1.17261134
],
[
0.78299914,
0.37765817,
-0.14453885
],
[
0.16705212,
-0.52136689,
-0.41151787
],
[
0.12143485,
-0.10085914,
0.51021541
],
[
-1.37762496,
0.16973726,
-0.7885108
],
[
-0.34537657,
0.18180021,
0.7109615
],
[
-0.91415754,
0.59885137,
-0.9091554
],
[
-1.27543316,
-1.08037224,
-0.64644169
],
[
-0.15732654,
-0.02616154,
0.07673418
],
[
-0.5535592,
0.89806998,
0.73603562
],
[
-0.91664578,
0.14054572,
0.63501332
],
[
-0.66231425,
-0.03136278,
-0.17315112
],
[
0.03561371,
-0.28424594,
-0.67881258
],
[
-0.07392752,
0.65015445,
0.11443764
],
[
0.03908741,
-0.94371722,
-0.19721532
],
[
-0.0679001,
-0.37166865,
-0.38131928
],
[
0.08990038,
0.29945178,
-0.11329312
],
[
-0.72827571,
-0.33795192,
-0.20037586
],
[
0.17552918,
0.49873827,
-0.15861352
],
[
-0.42659466,
-0.04904514,
0.62757197
],
[
0.15951173,
0.23513108,
0.86641537
],
[
-0.18015733,
0.13825157,
-0.12881927
],
[
1.09564076,
-0.444922,
-0.24761582
],
[
0.40774182,
0.5742216,
0.81323487
],
[
-0.40876304,
-0.18080265,
-0.60241547
],
[
-0.41065363,
-0.00264213,
0.57744733
],
[
-0.59467849,
-0.58939723,
0.20629482
],
[
-1.13210472,
-1.10037143,
0.36881922
],
[
0.29865706,
0.71852829,
0.05297671
],
[
1.35108576,
-0.22738124,
-0.19118277
],
[
-0.42023828,
-0.43286847,
-0.17847812
],
[
-0.15124402,
0.27596015,
0.16992758
],
[
0.44352265,
-0.08125641,
0.28025141
],
[
-0.5863012,
-0.10677213,
-1.03153448
],
[
0.2196991,
-0.03377145,
0.06246621
],
[
-0.22628269,
-0.28803215,
0.40427851
],
[
-0.81209895,
-0.06822364,
-0.42794882
],
[
-0.46766786,
1.03945856,
0.17347584
],
[
0.58466806,
0.70843239,
-0.03480343
]
] |
[
[
0.019470592358552533,
-0.0034582675455802035,
0.0016113053432966434
],
[
-0.0034582675455802035,
0.01682514488105555,
0.005158053745581156
],
[
0.0016113053432966434,
0.005158053745581156,
0.02182530602808307
]
] | true
| null | null | null | null | null | 2.352917
| 1.029547
| null |
CO_9207877781434963086990258
|
9207877781434963086990258988123592668573803497412326834983781896606736268210939992963022996778193532552655854616536725745523706733082196394291216521908114
|
9052896313881328083980258579071219097336526947378748320219579307129218029045509444020232543413539378658912216862033995472698205722907982955424011090055926
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32151037,
1.57870509,
8.73612379
],
[
1.13270575,
10.33913564,
6.4226777
],
[
1.86893443,
5.75638872,
4.17623469
],
[
2.15469415,
6.98620912,
1.03716716
],
[
10.69262081,
5.25177923,
10.21960366
],
[
9.26639176,
8.5083418,
4.91767043
],
[
7.60446851,
0.31793156,
7.7933106
],
[
5.77342304,
2.66344515,
6.07792535
],
[
9.62538343,
2.38894656,
0.25108166
],
[
9.89622791,
0.72591471,
5.46181688
],
[
1.43247854,
9.96601658,
9.6933638
],
[
5.94992578,
6.48827172,
4.61954009
],
[
4.5608401,
10.29798433,
5.99499337
],
[
6.22789904,
2.95588251,
9.91453975
],
[
5.18132755,
6.48882936,
9.60946224
],
[
10.85711365,
5.87172627,
7.17736086
],
[
7.3087781,
5.01048653,
1.26560671
],
[
4.02151086,
1.03483554,
2.98589879
],
[
8.24516981,
7.85709948,
8.12812637
],
[
10.10834339,
6.00177751,
2.08977945
],
[
2.34733402,
2.11566589,
5.89803043
],
[
4.23617108,
9.46575447,
0.22488343
],
[
0.57961508,
2.87828222,
3.28467583
],
[
9.24814824,
10.50344914,
10.87429934
],
[
2.67628448,
7.52632599,
6.95841524
],
[
3.17999701,
1.19675137,
11.03249907
],
[
2.84653603,
4.21433744,
8.60544104
],
[
3.68365719,
4.26717167,
0.72766682
],
[
7.27225593,
8.15295417,
0.34927239
],
[
7.54491993,
10.89867373,
2.33920609
],
[
3.43555962,
8.47785024,
3.75039357
],
[
8.56868673,
3.87017876,
4.84806597
],
[
0.87811363,
5.30669606,
8.6385691
],
[
7.6084641,
7.41626801,
5.25594545
],
[
5.92435838,
0.31198978,
6.60712291
],
[
10.67058415,
10.08140591,
5.54034018
],
[
3.81842515,
8.19505546,
1.74972501
],
[
0.13800084,
4.94628944,
3.20721761
],
[
10.13775287,
2.35566804,
4.2025401
],
[
3.58156944,
6.11618332,
8.17799951
],
[
9.87160301,
7.56748194,
6.721584
],
[
8.06390061,
9.7342611,
7.26723082
],
[
1.21896307,
6.39497989,
6.004327
],
[
8.36461489,
8.76901189,
9.99683489
],
[
9.44691139,
1.0778935,
7.35933928
],
[
1.49113593,
8.78152855,
7.88417371
],
[
3.54081126,
6.08136908,
11.11968597
],
[
2.94374788,
0.08402097,
6.36840439
],
[
9.70641657,
4.49751754,
0.60304255
],
[
1.6733516,
3.8422811,
4.95503926
],
[
2.68902286,
3.45944503,
10.47219057
],
[
4.98402738,
1.62607134,
10.29688548
],
[
8.62325664,
0.6871051,
1.07707528
],
[
5.64709197,
3.98056609,
0.95545277
],
[
8.63737202,
9.51652197,
1.12142923
],
[
11.03434477,
9.70366292,
10.56341951
],
[
2.6341654,
5.08940422,
2.12854962
],
[
2.3031814,
8.5481893,
10.93554066
],
[
6.38258457,
4.47938108,
5.38092445
],
[
10.04027805,
7.4759147,
3.52983961
],
[
8.58507957,
10.47953574,
4.02482
],
[
1.47273482,
0.82631175,
10.12247882
],
[
3.47576774,
10.61002203,
9.99221277
],
[
9.6522066,
6.17736244,
8.90335113
],
[
9.93453448,
4.62461029,
6.11664352
],
[
8.54515559,
6.78995898,
1.20016938
],
[
6.18627075,
9.55165048,
1.29414064
],
[
6.36444686,
6.15541631,
2.76159136
],
[
5.264405,
8.52897824,
4.70231957
],
[
2.25850377,
8.90547792,
5.43114858
],
[
10.15842658,
0.93726884,
10.26302813
],
[
6.58085296,
6.24707566,
11.13324371
],
[
4.20514623,
8.85430823,
7.29293327
],
[
0.39249179,
10.97928009,
8.16060241
],
[
5.07931016,
4.47335693,
9.47251244
],
[
1.95489015,
1.48419568,
3.79128974
],
[
1.49614552,
2.76079659,
7.7602044
],
[
0.24694728,
6.34059771,
0.41284703
],
[
3.65428544,
11.17067813,
1.2214158
],
[
5.95711823,
0.7653156,
2.80299735
],
[
4.34010317,
2.01537726,
4.77522908
],
[
6.6826389,
6.79280949,
8.34393222
],
[
7.79679217,
0.01346087,
9.63983223
],
[
3.74639582,
6.54409616,
4.70333118
],
[
0.51586007,
1.12554503,
5.91676056
],
[
1.64656559,
7.37831401,
3.00247087
],
[
8.43059321,
4.68175587,
3.04893336
],
[
10.76061907,
3.3116763,
9.86200915
],
[
3.39100548,
2.33751583,
1.45911432
],
[
7.78483949,
3.23201845,
11.10973647
],
[
11.18633682,
2.38443196,
1.58005444
],
[
3.77147016,
10.4924554,
3.95128906
],
[
7.74526073,
2.15870719,
5.31263173
],
[
5.53543437,
8.36184696,
10.45695946
],
[
6.76534167,
2.30299922,
8.01633882
],
[
3.88906342,
3.08340318,
7.12985967
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5982"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3859836958689962053738417
|
3859836958689962053738417166283233874867310427947740950903030965646092100979452258498267673650433275894738130092082663230659665665337383999092033028434645
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.070599
|
[
[
0.52948498,
-0.13231477,
-0.40035129
],
[
-1.21436759,
0.76087786,
-0.717748
],
[
-0.46522562,
-0.3228314,
-0.41077196
],
[
-0.9891165,
0.53968812,
0.48310795
],
[
-0.61352231,
0.1725301,
-0.54670968
],
[
-0.34384724,
0.53987449,
0.82305142
],
[
-0.06011264,
-0.66066526,
-0.28909184
],
[
-0.72335194,
0.62747321,
-0.01454147
],
[
0.42699859,
-0.17250975,
0.34021076
],
[
1.20674612,
0.57163396,
-0.57539378
],
[
0.01550713,
-0.38549084,
-1.22755171
],
[
0.13430555,
-0.40015388,
1.10110244
],
[
0.03213717,
-0.67571451,
0.32296798
],
[
0.21735665,
0.80694031,
-0.73835206
],
[
-0.59296632,
-0.9488353,
-0.06141545
],
[
-1.60730967,
-0.12484554,
0.84294331
],
[
-0.2492267,
0.34444208,
0.12107528
],
[
0.21606659,
-0.04099641,
0.67121026
],
[
0.08175445,
0.68855844,
-0.88437622
],
[
0.18059479,
-1.5194503,
0.01996714
],
[
0.96726151,
-0.42827892,
-0.68721463
],
[
-0.32460356,
0.63690616,
0.12435509
],
[
0.54478349,
0.97607869,
0.62664567
],
[
0.32806485,
0.80277701,
0.48313831
],
[
-0.49050309,
-1.1004354,
0.40905227
],
[
0.34586607,
-0.14168464,
0.03466215
],
[
0.47372809,
0.54530389,
-0.43402047
],
[
-0.62960497,
1.31817553,
0.90510958
],
[
0.38396302,
-1.34493677,
-0.00757733
],
[
-0.58786906,
0.14658329,
-0.09380654
],
[
-0.48779862,
0.54846955,
1.09935135
],
[
-0.64256887,
0.64770597,
-0.31369904
],
[
0.25441225,
-0.00991948,
-0.06714194
],
[
0.18038496,
0.16714392,
-0.36362894
],
[
-0.31481235,
1.3254742,
-0.52945764
],
[
0.84176122,
0.01343547,
0.34761281
],
[
0.28056358,
-0.22668829,
0.03467834
],
[
0.31919268,
-0.7868196,
0.2194825
],
[
-0.20659894,
-0.44764495,
0.62720515
],
[
-0.41863991,
0.54894782,
-0.72847285
],
[
0.49395093,
-0.52049721,
-0.75454423
],
[
0.60998102,
-0.29858297,
0.89427382
],
[
-0.28132162,
0.26553707,
0.10309804
],
[
-0.41915277,
-1.02703556,
-0.55669111
],
[
0.15515012,
0.39419577,
0.81388192
],
[
-0.23059095,
-0.22508331,
1.22927554
],
[
-0.02932419,
-0.30191367,
1.0682374
],
[
-0.0782328,
0.03228244,
-0.27968086
],
[
-0.3869945,
-0.41748555,
-0.80749807
],
[
-0.35343591,
0.41391113,
-0.24975959
],
[
0.07182438,
-0.18858533,
-0.67945804
],
[
-0.630584,
-0.12197839,
-0.08176228
],
[
-0.1322561,
-0.09907469,
-0.11061871
],
[
0.06644495,
-0.1308399,
0.38023696
],
[
0.81524752,
0.10071335,
-0.21768514
],
[
-0.78923144,
0.29895829,
0.7174531
],
[
0.85081279,
-0.83525105,
-1.51137416
],
[
0.30940044,
0.29985033,
-0.22256773
],
[
-0.56726474,
-0.0889629,
-0.41404191
],
[
-0.41475185,
0.29097906,
0.12941105
],
[
-0.49069206,
0.32135358,
-0.24695328
],
[
-0.07320292,
-0.40964446,
0.1052287
],
[
0.12585993,
0.25612807,
-0.38340417
],
[
0.71156837,
-0.49882852,
0.59993514
],
[
0.16236648,
-0.15294409,
-0.2296356
],
[
0.30437192,
0.87825765,
-0.18884281
],
[
-0.44332186,
0.44539017,
0.57933091
],
[
0.3689479,
-0.39391897,
-0.98192133
],
[
0.50720653,
-1.13886641,
-0.07656953
],
[
0.39447191,
-0.44534516,
-0.13439143
],
[
-0.43947084,
0.37862635,
0.07294728
],
[
0.54600582,
-0.16820413,
0.54587107
],
[
1.09724255,
1.09588858,
-0.23160907
],
[
0.52602505,
-0.79974569,
1.0464535
],
[
0.81763849,
-0.72526656,
0.65655751
],
[
-0.52523905,
-0.20519057,
0.2138847
],
[
-0.18630688,
0.7952515,
1.02177483
],
[
0.61930743,
0.40594685,
-0.15836073
],
[
0.47270875,
0.01637397,
0.10770151
],
[
1.06310442,
-0.71063819,
-1.0646192
],
[
0.46531791,
0.16464326,
1.11520879
],
[
-0.06051771,
0.20188387,
0.01579837
],
[
-0.12808853,
0.05751769,
0.76100477
],
[
0.55445959,
0.13965578,
-0.40310863
],
[
-0.20027152,
0.49094494,
-0.78336333
],
[
-0.34036342,
-0.44336182,
0.43112839
],
[
-0.55356129,
0.24322809,
0.05456729
],
[
-0.51303169,
-0.67177992,
0.60846442
],
[
0.38081661,
0.34970495,
-0.46121366
],
[
0.62152099,
-0.00561806,
0.1311253
],
[
-0.39917555,
0.24243955,
-0.88508949
],
[
-0.83734281,
0.86222848,
-1.12912346
],
[
0.30235154,
-1.11152418,
-0.34180002
],
[
-0.44607423,
0.68418824,
0.2447794
],
[
0.02572431,
-0.42453207,
-0.13431665
],
[
-0.47575021,
-0.431798,
-0.39029685
]
] |
[
[
0.027874856985305476,
-0.007659332504722566,
0.005687313353411779
],
[
-0.007659332504722566,
0.03119754265609117,
0.005569501236102422
],
[
0.005687313353411779,
0.005569501236102422,
0.034276927541595545
]
] | true
| null | null | null | null | null | 1.92504
| 0.915495
| null |
CO_3120094696287025724015016
|
3120094696287025724015016920908214103414104157422966238156379510190356295272033378888192148247699633561540912527473073801555402946794751855377297737257714
|
12829659923819181141918129024611619533622484674348741254603610010496803853041885584907044811516880487802956065606791447892792756879480090751004081157300006
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30636752,
1.51935411,
8.58321699
],
[
1.14718062,
10.32145123,
6.42228116
],
[
1.93101006,
5.67045419,
4.08943968
],
[
2.33619277,
6.94542829,
0.93928732
],
[
10.85522978,
5.37916236,
10.25453063
],
[
9.25919376,
8.59438974,
4.83556687
],
[
7.49880968,
0.23934946,
7.89279244
],
[
5.81548536,
2.50994401,
6.20063073
],
[
9.69597118,
2.53062916,
0.13865377
],
[
9.6314606,
0.61231942,
5.35698159
],
[
1.36202369,
10.00550075,
9.71116139
],
[
6.01271381,
6.46826396,
4.65494607
],
[
4.51101658,
10.23614209,
5.99156369
],
[
6.09842345,
2.83377567,
10.11316978
],
[
5.27656467,
6.47793838,
9.44824601
],
[
11.02495438,
6.14760911,
7.10828866
],
[
7.34238302,
4.98063011,
1.24353324
],
[
3.85077464,
0.92453398,
3.0160601
],
[
8.31987506,
7.91545755,
8.26908774
],
[
10.14534638,
6.20005213,
2.17072399
],
[
2.35806752,
2.11623055,
5.96468252
],
[
4.17936924,
9.49006678,
0.16599129
],
[
0.49733807,
2.74579943,
3.28642817
],
[
9.21416264,
10.53501576,
10.9084065
],
[
2.91326187,
7.56168461,
6.80759535
],
[
2.98147789,
1.14877366,
11.12797093
],
[
2.89963616,
4.14401095,
8.66184781
],
[
3.67568424,
4.07664771,
0.73697677
],
[
7.15100401,
8.24517842,
0.35180205
],
[
7.44473951,
11.09904761,
2.30312045
],
[
3.58876019,
8.46850211,
3.61288284
],
[
8.67151441,
3.91241623,
4.93557701
],
[
0.89125863,
5.41038989,
8.68941601
],
[
7.72802112,
7.34097283,
4.99534051
],
[
5.87028345,
0.17891548,
6.64722204
],
[
10.60310172,
10.14026145,
5.38855932
],
[
3.94891212,
8.11318371,
1.6527257
],
[
0.13784144,
4.9851106,
3.1931062
],
[
10.12117252,
2.35145254,
4.26120134
],
[
3.59001108,
6.09529196,
8.17682984
],
[
9.81309347,
7.82326287,
6.77341715
],
[
7.76756487,
9.63021333,
7.26524407
],
[
1.25500622,
6.38671544,
5.93158629
],
[
8.36794022,
8.77263542,
10.1533881
],
[
9.2957498,
0.85400299,
7.25853007
],
[
1.57279662,
8.80866815,
7.7700917
],
[
3.38103932,
5.86609526,
10.92404456
],
[
2.89864074,
0.07824256,
6.58311423
],
[
9.66789429,
4.73580168,
0.60466619
],
[
1.86569883,
3.74352752,
4.83830035
],
[
2.66855138,
3.22990504,
10.51593204
],
[
4.92654181,
1.4786553,
10.74660045
],
[
8.67604363,
0.83570021,
1.13559015
],
[
5.59755759,
3.94365962,
0.74635242
],
[
8.44033594,
9.5744648,
1.27254233
],
[
11.00657921,
9.6772389,
10.56687412
],
[
2.7696981,
5.19206831,
2.26162506
],
[
2.2411708,
8.52742949,
11.02576218
],
[
6.70906043,
4.52513581,
5.52710749
],
[
10.30470796,
7.6159092,
3.54844035
],
[
8.49244735,
10.5911623,
4.07532748
],
[
1.32034533,
0.85945896,
9.9981524
],
[
3.31451537,
10.66186901,
10.10677504
],
[
9.73127497,
6.43987766,
8.93693328
],
[
9.88655372,
4.81270882,
6.24286481
],
[
8.26167413,
6.80840201,
1.47254187
],
[
6.04955842,
9.82175174,
1.07769059
],
[
6.06497975,
5.91256273,
2.867016
],
[
5.26262943,
8.53976635,
4.75620744
],
[
2.38303899,
9.03609824,
5.33082835
],
[
10.07702103,
0.98879338,
10.18253881
],
[
6.60168212,
6.17598397,
11.00871596
],
[
4.30288151,
8.73765169,
7.34849078
],
[
0.2266539,
10.89854605,
8.13748344
],
[
4.91336713,
4.3525369,
9.41059485
],
[
1.89353111,
1.38011664,
3.85252234
],
[
1.58939951,
2.67281843,
7.78926969
],
[
0.27301261,
6.38072199,
0.6099827
],
[
3.26945763,
11.06877267,
1.31753583
],
[
5.85515182,
0.90864598,
2.88961019
],
[
4.28679514,
1.94462093,
4.83815001
],
[
6.75235132,
6.7604217,
8.17298867
],
[
7.68415003,
11.23850441,
9.74428832
],
[
3.67450688,
6.56288407,
4.93094878
],
[
0.41033516,
1.05565087,
6.22093397
],
[
1.88254802,
7.48110261,
2.95612825
],
[
8.7055076,
4.63690942,
3.04238658
],
[
10.75368097,
3.43080766,
9.78364638
],
[
3.10763414,
2.30508465,
1.61606814
],
[
7.76401895,
3.22324621,
11.16075356
],
[
11.17614826,
2.31362158,
1.5395692
],
[
4.02020762,
10.44225098,
4.01506027
],
[
7.7587796,
2.20253227,
5.51246824
],
[
5.41055768,
8.27528817,
10.37538918
],
[
6.57918797,
2.267944,
8.17760376
],
[
4.01445844,
3.24528332,
7.141529
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5136"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3854018312018596650986410
|
3854018312018596650986410089698707546535982723150924411639144955151765584650777133768995831454640455783240778148642781943271984618653866777174079972583976
| 2025-04-16T21:21:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.840524
|
[
[
-0.3124065,
0.21208999,
1.18408176
],
[
0.1319744,
0.0929121,
0.60246828
],
[
-0.04113439,
-0.59345575,
-0.68880641
],
[
-0.52489492,
-0.52933666,
0.58639804
],
[
-0.16715126,
0.43563307,
-0.33846304
],
[
-0.30259439,
-0.33055549,
-1.29116929
],
[
-1.31831959,
0.23395687,
2.32774624
],
[
-0.53436055,
0.49055096,
-0.04060723
],
[
-0.25096801,
0.40073469,
0.080229
],
[
-0.48666104,
0.07405089,
-0.63417404
],
[
0.01565585,
0.46091148,
-0.43234271
],
[
0.628417,
0.54298628,
0.31636171
],
[
-0.72752664,
-0.10946486,
-1.42589419
],
[
-0.70477046,
-0.19803333,
0.58161936
],
[
-0.44686017,
0.20029523,
0.39904242
],
[
0.2233576,
-0.58230504,
0.19828211
],
[
-0.22796985,
-0.58985642,
-0.5235036
],
[
0.48685904,
0.97541593,
0.25401553
],
[
0.02320256,
0.35562717,
0.2156915
],
[
0.06433081,
-0.32372885,
1.34211955
],
[
1.19618691,
0.18396935,
0.44034724
],
[
0.21920002,
0.09885793,
-0.18142269
],
[
-0.29633961,
-0.77868202,
0.05217777
],
[
1.24020784,
-0.70028435,
-0.21696897
],
[
-0.1333414,
-0.23390083,
-0.4697007
],
[
1.48056934,
0.72133801,
0.08535124
],
[
-0.2555026,
0.79329065,
-0.30705069
],
[
0.46606922,
-0.9358616,
-0.09856376
],
[
-0.25585942,
1.37519089,
1.41337098
],
[
-0.7904862,
-0.76842279,
0.39503596
],
[
0.54555875,
0.00717937,
0.5857552
],
[
-0.15559593,
-0.50101079,
0.91906651
],
[
0.72920648,
-0.33086748,
0.23708761
],
[
-0.49431711,
0.10019022,
-1.17854399
],
[
-0.09371149,
0.41952549,
0.1856742
],
[
-0.00400608,
0.85745645,
0.18933894
],
[
-1.11874345,
-0.17461239,
-0.46009244
],
[
0.02061745,
0.0318453,
-0.2794656
],
[
-0.13361524,
-0.09906125,
0.86497426
],
[
-0.25971463,
0.07983757,
-0.78034844
],
[
0.53281249,
0.0687309,
-0.35953422
],
[
-0.04868343,
-0.02429882,
-0.11824753
],
[
-0.59055529,
-0.23125082,
0.71095379
],
[
0.42333948,
-0.40239702,
-0.46022872
],
[
1.62534906,
0.42663543,
-0.91791519
],
[
0.02644278,
-0.4287944,
0.31064551
],
[
0.54946791,
-0.35160335,
-0.02819564
],
[
-0.22523578,
-0.48479466,
0.12777101
],
[
0.03517293,
-0.58641612,
-0.01029387
],
[
0.14487849,
-0.26558215,
0.06724498
],
[
0.99020008,
-0.00801629,
-0.01867086
],
[
-0.7518486,
-0.29396071,
-0.29056355
],
[
-0.09020034,
0.29934339,
-0.15988394
],
[
-0.30210118,
0.61470842,
0.5618716
],
[
-0.39316587,
0.03305383,
-0.3358564
],
[
-1.04532325,
0.13228742,
-0.19231427
],
[
-0.16065595,
0.64915673,
0.2571774
],
[
-0.30953734,
0.37953905,
0.07335948
],
[
0.49528947,
0.23166716,
-0.17458859
],
[
-0.02011816,
0.23062214,
1.21592408
],
[
0.76880253,
-0.01748278,
0.90007708
],
[
-0.36263758,
-0.13422942,
-0.84016907
],
[
0.01143772,
0.01165714,
0.29530602
],
[
-0.30159731,
0.73124869,
-0.59418653
],
[
-0.21224407,
-0.34002477,
-0.4379422
],
[
-0.03825578,
-0.17437924,
-0.17191618
],
[
0.33361214,
0.71379882,
-0.86674813
],
[
-0.18507455,
-0.05356401,
0.8863499
],
[
0.0086333,
-1.10023266,
0.6923511
],
[
-0.37304099,
0.04609412,
0.53389213
],
[
0.09215406,
0.0520169,
0.06211092
],
[
-0.17841089,
-0.29307307,
-0.08866406
],
[
0.23883823,
-0.13002138,
0.36968367
],
[
0.26307094,
-0.34997555,
-0.25182295
],
[
0.01759809,
-0.3180593,
0.16893493
],
[
-0.01424335,
0.63051391,
-0.39218026
],
[
-0.05954156,
-0.25190069,
0.3111432
],
[
1.49764924,
0.74817065,
-0.36996371
],
[
-0.03824079,
-0.89934282,
-0.03753754
],
[
-0.41608866,
-0.07779451,
-0.08712888
],
[
-0.12550725,
-0.57465891,
-0.36113685
],
[
-0.6017873,
-0.06485101,
0.16447386
],
[
0.33247538,
0.25418157,
-0.89500353
],
[
0.63682241,
0.61238906,
-0.43277807
],
[
-0.63412894,
0.07503995,
0.05666752
],
[
0.77891922,
0.66895592,
-1.29145818
],
[
-0.28468562,
0.48207964,
-0.88020807
],
[
-0.64108862,
-0.69577039,
-0.01793634
],
[
-0.22283143,
-0.13669608,
0.50753742
],
[
0.67766337,
-0.83437512,
-0.20591651
],
[
0.13551482,
0.03507793,
-0.16497639
],
[
-0.06115275,
0.07128782,
0.39819172
],
[
1.06149282,
0.06439202,
-0.71342739
],
[
-0.16893514,
-0.12759601,
-0.36324782
],
[
-0.06520117,
-0.1582332,
-0.75709296
],
[
-0.25362809,
0.19559203,
0.56061346
]
] |
[
[
0.04517717362762307,
-0.0050710292763747715,
0.00014283736700996806
],
[
-0.0050710292763747715,
0.033010608227195024,
0.008893771388877827
],
[
0.00014283736700996806,
0.008893771388877827,
0.032782262902934005
]
] | true
| null | null | null | null | null | 2.68535
| 0.844763
| null |
CO_4577169788486498842954380
|
4577169788486498842954380961769163872437786198885277415794938504132880628628356693736596206719106206198784230960561462052331872671061605878398410436185689
|
9721154261504463195910109025702408404671340665368692454409668201529371980246734026666537952968673005965975376016057341646283505980665380638846981027879649
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26332746,
1.44847677,
8.42788148
],
[
0.99550353,
10.29784611,
6.41200073
],
[
1.85504293,
5.7291953,
4.2101599
],
[
2.32869827,
7.07559917,
1.03258617
],
[
0.00987438,
5.02291992,
10.22267612
],
[
9.13133218,
8.49004503,
4.87815205
],
[
7.51343783,
0.34279846,
8.04062994
],
[
5.87606673,
2.60622639,
6.20382374
],
[
9.68964045,
2.45007345,
0.03225693
],
[
9.67225662,
0.68638896,
5.38521518
],
[
1.43803603,
9.95812578,
9.80898379
],
[
5.89647296,
6.45787658,
4.434104
],
[
4.44969709,
10.63310271,
6.0816897
],
[
6.163353,
2.65708406,
10.08157563
],
[
5.3229602,
6.42779854,
9.52652539
],
[
10.87479285,
6.03747726,
7.11412927
],
[
7.24952047,
4.92670563,
1.2452977
],
[
3.93637178,
0.97371907,
3.01048562
],
[
8.47072338,
7.91009312,
8.36872026
],
[
10.20823695,
6.03732703,
1.92226637
],
[
2.33519588,
2.13844304,
5.86599091
],
[
4.27031914,
9.55649273,
0.25396832
],
[
0.58204776,
2.84802971,
3.16630717
],
[
9.44117161,
10.50035481,
11.17675213
],
[
2.87010013,
7.58352991,
6.92705391
],
[
2.69748445,
1.18835764,
11.22415078
],
[
2.93168995,
4.11706747,
8.5864373
],
[
3.60083613,
4.24491375,
0.58112939
],
[
7.26681344,
8.09069444,
0.3403498
],
[
7.48547502,
11.00707318,
2.28258394
],
[
3.43884202,
8.5479285,
3.74800802
],
[
8.5676989,
3.87050471,
4.76852097
],
[
1.00210526,
5.27324499,
8.33132277
],
[
7.58923105,
7.25697327,
5.27775121
],
[
6.02386005,
0.33202043,
6.67374882
],
[
10.53959947,
10.02420165,
5.43654926
],
[
3.792214,
8.35154908,
1.79619645
],
[
0.13187224,
4.8830625,
3.1835674
],
[
10.18117972,
2.27389236,
4.1446445
],
[
3.58087947,
6.28201668,
8.30904355
],
[
9.74570961,
7.71778849,
6.77210122
],
[
7.96555229,
9.7523042,
7.7573267
],
[
1.18538454,
6.60791427,
5.9179999
],
[
8.42960312,
8.89580509,
10.22558317
],
[
9.24637403,
0.99400497,
7.36244029
],
[
1.68658202,
8.89438697,
7.91757731
],
[
3.6440774,
6.17215753,
11.18185858
],
[
2.78641893,
0.1897548,
6.65151401
],
[
9.92391133,
4.61173539,
0.3963017
],
[
1.72472182,
3.78409729,
4.84319007
],
[
1.93886881,
4.08009507,
10.50701477
],
[
4.12228314,
2.27587129,
10.39659686
],
[
8.80527189,
0.71541278,
1.12655256
],
[
5.56110499,
3.78308975,
0.65884252
],
[
8.6388409,
9.47612373,
1.38375377
],
[
0.00100527,
9.86904945,
11.15906217
],
[
2.78602365,
5.17712021,
2.15393586
],
[
2.4696252,
8.51849172,
10.92700566
],
[
6.51852899,
4.35198243,
5.282241
],
[
9.92703035,
7.50490532,
3.39159484
],
[
8.32726147,
10.58624199,
4.07620914
],
[
1.09619582,
0.86852079,
10.16015841
],
[
3.29146166,
10.78613277,
10.14422623
],
[
10.05555709,
6.23559044,
9.04010222
],
[
9.78560719,
4.7579599,
6.10895416
],
[
8.41275177,
6.72229119,
1.32400137
],
[
6.1148385,
9.54509362,
1.40085561
],
[
6.09585584,
5.84738496,
2.59328997
],
[
5.36549485,
8.30976026,
3.96017618
],
[
2.24612975,
9.0995384,
5.33494233
],
[
9.67535332,
0.84688248,
9.97512067
],
[
6.69318988,
6.17000537,
11.02736033
],
[
4.41617906,
8.84137781,
6.82546726
],
[
0.19103323,
10.78071781,
8.28055007
],
[
4.92210096,
4.43402741,
9.38608054
],
[
1.88535061,
1.32650305,
3.93604209
],
[
1.56770591,
2.64430931,
7.79045918
],
[
0.32656638,
6.40379496,
0.56303757
],
[
3.50563844,
11.26197358,
1.31044511
],
[
5.93756524,
0.90058002,
2.65134293
],
[
4.3572859,
1.83610921,
4.9658839
],
[
6.88271922,
6.85537286,
8.31446066
],
[
6.72886709,
0.66919569,
9.94162927
],
[
3.66238358,
6.48476715,
5.02789994
],
[
0.32939956,
1.00666212,
6.18892107
],
[
1.69604242,
7.40622266,
3.15298305
],
[
8.61928088,
4.4652103,
2.91304989
],
[
10.78093001,
3.17004739,
9.68263596
],
[
2.97341216,
2.44315245,
1.56578385
],
[
7.79205143,
3.30684334,
11.1695147
],
[
11.16123948,
2.3292601,
1.42820515
],
[
3.99943047,
10.545361,
4.04658735
],
[
7.7759825,
2.07182641,
5.45253072
],
[
5.47806855,
8.34951679,
10.48918331
],
[
6.65497304,
2.55291394,
8.11373648
],
[
3.92672387,
3.26805934,
6.94993824
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3313"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3864212143514841286140444
|
3864212143514841286140444048200167066642749385427517080049782406077395840741153345813961581213857533564800516485559661866074596147145931194882487409093137
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.862811
|
[
[
0.06040534,
0.08342425,
0.35393478
],
[
-0.34139877,
-0.23061481,
0.23903543
],
[
0.1650266,
1.74120629,
0.06403975
],
[
-0.53338855,
-1.10581653,
1.60299244
],
[
0.53835319,
1.51924219,
0.13727136
],
[
-1.27784743,
0.81342791,
0.59487378
],
[
-0.16227201,
-0.56055788,
0.88462103
],
[
-0.77131583,
1.32071359,
-0.80970305
],
[
-1.32668793,
-2.0417654,
-0.39297866
],
[
-0.18407517,
1.08649858,
-0.68552035
],
[
0.21506006,
0.54761804,
-1.14788071
],
[
-0.82632593,
-0.07182418,
0.05688006
],
[
0.25125145,
-1.58145021,
-0.45643588
],
[
1.09282578,
-0.75529731,
-0.50524357
],
[
0.28303913,
0.27558402,
-1.24581483
],
[
-0.0427849,
0.04011997,
-0.63056151
],
[
-1.15074956,
-0.28558249,
-0.04096709
],
[
1.33151679,
-0.06259721,
0.25468903
],
[
-0.76158764,
0.23831785,
1.12517571
],
[
0.64121795,
-0.39081425,
0.42414555
],
[
0.51466068,
0.19123237,
-0.46724895
],
[
-0.16234819,
-0.42448108,
0.09275994
],
[
-0.34432337,
-0.31814538,
0.12616167
],
[
-0.06235292,
1.06899692,
-1.06514594
],
[
-1.2695335,
-1.14104711,
-0.61303319
],
[
-1.41522169,
0.56556617,
-0.52510584
],
[
-0.28654536,
-0.69483136,
-0.37439843
],
[
0.28615657,
0.67739401,
0.97379348
],
[
-0.05500247,
-0.15787006,
-0.70205278
],
[
-0.9945882,
-0.19019198,
0.96375415
],
[
-0.87554987,
-0.40459403,
-1.31313762
],
[
0.95817855,
0.49304666,
-0.54205456
],
[
1.02099423,
-0.63624735,
-0.15114564
],
[
0.38811999,
0.10842054,
-0.05146694
],
[
0.84472551,
0.50065217,
0.67440034
],
[
1.11791939,
0.15624665,
0.29307186
],
[
-0.56761772,
-0.37714988,
0.54496816
],
[
0.02303086,
-0.52710909,
-0.11619204
],
[
0.24128056,
-0.11290448,
-0.12096018
],
[
-0.35204056,
-0.41478887,
-0.05722867
],
[
0.50669175,
-1.22339391,
-0.53454951
],
[
-0.41430396,
0.02761597,
0.35707475
],
[
0.09096724,
0.22358401,
0.27767497
],
[
-0.24939006,
0.65583479,
0.07406203
],
[
0.67573099,
0.49920017,
0.02041178
],
[
-0.33334608,
0.56388246,
0.34922021
],
[
-0.06949994,
0.72827121,
-0.51098827
],
[
-0.93461271,
0.46859306,
0.1574881
],
[
-0.42060882,
1.02230218,
0.7697906
],
[
0.27187586,
-2.14351769,
0.62782954
],
[
0.06206586,
-0.13388807,
-0.0289826
],
[
0.83576946,
0.14776996,
0.11256363
],
[
0.20882375,
0.18641751,
-0.25441165
],
[
-0.83272196,
0.23854201,
-0.00074739
],
[
-0.55632145,
-0.45571179,
0.16485381
],
[
0.81001242,
-0.12896279,
0.18620865
],
[
-0.20836751,
-0.50640452,
-0.6162556
],
[
0.02067331,
0.10171542,
-0.45647501
],
[
0.01068946,
0.29363635,
-0.02088501
],
[
0.6003712,
-0.45987124,
-0.28710363
],
[
-0.28099836,
0.60864629,
0.09931514
],
[
-0.27540553,
0.14210814,
0.34992999
],
[
0.12315701,
-0.75328781,
0.74607636
],
[
-0.05403304,
-0.50315676,
-0.27685932
],
[
-0.93530695,
-0.07878876,
0.12218641
],
[
-0.09049753,
-0.44708813,
0.28007515
],
[
0.65208241,
-0.23799816,
-0.60901957
],
[
0.75662757,
-0.11362015,
0.13220675
],
[
0.94783851,
-0.55835937,
0.4215835
],
[
-0.22903168,
0.61045284,
0.32803239
],
[
0.15738995,
-0.85348751,
-0.14586271
],
[
0.62876292,
-0.35127954,
0.5455015
],
[
0.32767716,
1.48189964,
-0.29776188
],
[
-0.13295667,
0.18557722,
-0.95548397
],
[
-0.14894133,
0.63253892,
0.47363111
],
[
0.15859384,
0.85889846,
0.02753421
],
[
0.41661972,
-0.08705558,
-0.45451943
],
[
-0.32192755,
0.52883182,
-0.02380779
],
[
0.42464408,
-0.0390527,
0.14998565
],
[
-0.6797128,
0.01120992,
-0.46595258
],
[
0.41165013,
0.098988,
1.06548015
],
[
0.11397918,
-0.17684851,
-0.03036785
],
[
0.43033133,
-0.02329164,
-0.47721239
],
[
0.34814062,
0.43057076,
0.34046208
],
[
0.18776888,
-0.03449995,
0.70165976
],
[
0.57472094,
-0.41455153,
-0.05990506
],
[
-0.58880598,
0.11251292,
-0.43139584
],
[
0.44124096,
-0.72919317,
-0.39702168
],
[
-0.11701212,
-0.35269163,
-0.31265126
],
[
1.30594705,
0.32877071,
0.08652753
],
[
0.3443535,
0.39339778,
0.50424927
],
[
-0.2158749,
0.12903465,
0.45146592
],
[
-0.08742493,
-0.06255173,
0.5736973
],
[
-0.27743094,
0.59823031,
-0.04139258
],
[
-0.26728083,
-0.45649818,
-0.25502214
],
[
-0.37420025,
0.05276403,
0.1747528
]
] |
[
[
0.028947103245609913,
-0.0025455026849434356,
0.0033763261551644284
],
[
-0.0025455026849434356,
0.019124607582090617,
0.009336192012670268
],
[
0.0033763261551644284,
0.009336192012670268,
0.03055085243071349
]
] | true
| null | null | null | null | null | 2.466443
| 0.938386
| null |
CO_6317022534291149699969222
|
6317022534291149699969222593385497479311023638696042293684065262561701849406037500982078325209331223663570094280724985188033098804611769608616246778328195
|
2641837589116594104873819493706122708607979669089189951850192219310465626610432250600106733322924946489918937814428073857403501261487584431004320693384066
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25196947,
1.49029064,
8.68406506
],
[
1.12930326,
10.30161522,
6.44570003
],
[
1.94309314,
5.60351716,
4.03761684
],
[
2.34721891,
7.11928444,
0.9318898
],
[
10.77290507,
5.32076204,
10.16850149
],
[
9.29060709,
8.51938913,
4.82567708
],
[
7.52867517,
0.24342198,
7.85086041
],
[
5.85391361,
2.35927627,
6.19587221
],
[
9.73914334,
2.62333934,
0.21020385
],
[
9.74685231,
0.48176526,
5.42090496
],
[
1.32467424,
9.99500471,
9.85038424
],
[
6.01819482,
6.5074752,
4.47972017
],
[
4.46164591,
10.34037792,
5.88136285
],
[
6.09031059,
2.91650677,
10.10463874
],
[
5.23629967,
6.44327335,
9.68603482
],
[
10.94149626,
6.05223514,
7.08803913
],
[
7.43376333,
4.98148855,
1.2259636
],
[
3.78163923,
0.99587321,
3.01999802
],
[
8.31481403,
7.9091479,
8.12491648
],
[
10.21929006,
6.09029031,
2.08207535
],
[
2.32291691,
2.11039334,
5.95616315
],
[
4.27187446,
9.69619086,
0.23294656
],
[
0.46001127,
2.77320958,
3.3065328
],
[
9.08558742,
10.60054656,
10.92922251
],
[
2.98486407,
7.61164725,
6.96994034
],
[
3.00425992,
1.2054937,
11.09683801
],
[
2.92964701,
4.21085111,
8.59701956
],
[
3.69533456,
4.16879004,
0.74251828
],
[
7.21702256,
8.1889877,
0.40578793
],
[
7.51556733,
11.07041919,
2.31738764
],
[
3.49059541,
8.45906097,
3.69183576
],
[
8.56394372,
3.73497473,
4.91490931
],
[
0.80421992,
5.49135846,
8.68114544
],
[
7.69211052,
7.28694469,
5.09778684
],
[
5.83166872,
0.25892806,
6.49076252
],
[
10.65093327,
9.98068473,
5.47669462
],
[
3.92171247,
8.30311151,
1.68123515
],
[
0.20944103,
4.89252132,
3.09569801
],
[
10.09882192,
2.24661805,
4.29491944
],
[
3.59148019,
6.18756685,
8.26834667
],
[
9.88166445,
7.79639824,
6.72528117
],
[
8.05119928,
9.71526846,
7.21040134
],
[
1.24778137,
6.37914469,
5.94898826
],
[
8.29855986,
8.57043284,
10.08529738
],
[
9.38877946,
0.84211398,
7.37964365
],
[
1.74685433,
8.7821374,
7.99664489
],
[
3.56539911,
5.96817066,
11.1015809
],
[
2.92475219,
0.07176953,
6.52091476
],
[
9.62661257,
4.66339927,
0.48724038
],
[
1.74362631,
3.8066253,
4.81470112
],
[
2.66293306,
3.37752467,
10.4309476
],
[
4.7894411,
1.57553463,
10.47587652
],
[
8.68900237,
0.81043305,
1.137519
],
[
5.63983166,
3.92913956,
0.74647841
],
[
8.55306135,
9.56484329,
1.2136145
],
[
10.83298602,
9.81146678,
10.58709578
],
[
2.96559454,
5.279671,
2.26720305
],
[
2.24969051,
8.70903891,
11.13305133
],
[
6.61164589,
4.2028418,
5.38238551
],
[
10.09493113,
7.56130235,
3.4092669
],
[
8.60492917,
10.40979397,
4.0446151
],
[
1.23885141,
0.83605913,
10.1215703
],
[
3.33306921,
10.78338309,
10.00596367
],
[
9.69398851,
6.41707161,
8.89809128
],
[
9.98177916,
4.65559401,
6.06849248
],
[
8.4686247,
6.843474,
1.30331724
],
[
6.04893552,
9.89712509,
1.26142124
],
[
6.1549493,
5.96224757,
2.64436449
],
[
5.31930653,
8.47289039,
4.37135347
],
[
2.41411991,
8.94283666,
5.41139539
],
[
9.85517505,
1.14628592,
10.14653327
],
[
6.68697211,
6.13748491,
11.02268406
],
[
4.56318928,
8.67866755,
7.06048781
],
[
0.37483865,
10.86512093,
8.22766282
],
[
4.96395958,
4.32015625,
9.30777442
],
[
1.81398849,
1.31358464,
3.78998741
],
[
1.40234001,
2.74841146,
7.84026978
],
[
0.4174295,
6.2246521,
0.50774075
],
[
3.265333,
11.1974229,
1.27705069
],
[
5.96778704,
0.81135403,
2.92431974
],
[
4.19014432,
1.93560431,
4.81680366
],
[
6.61818315,
6.93828251,
8.28638388
],
[
7.45187996,
11.1883111,
9.74394956
],
[
3.74525199,
6.47024924,
4.74714176
],
[
0.42433576,
0.92448526,
5.94579933
],
[
1.71231562,
7.4774196,
2.93435432
],
[
8.75918962,
4.60712097,
3.06557817
],
[
10.63052342,
3.41465444,
9.81393435
],
[
3.22994911,
2.4096299,
1.60278152
],
[
7.69901882,
3.13915499,
11.26704469
],
[
11.22251083,
2.33012228,
1.48168471
],
[
3.8359284,
10.47905684,
3.89413997
],
[
7.80550686,
1.86700897,
5.400472
],
[
5.36730587,
8.25251657,
10.59000589
],
[
6.6673406,
2.29839251,
8.12241831
],
[
3.8912217,
3.11739013,
7.08459982
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4107"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3832565033551655899456106
|
3832565033551655899456106445891422022413533342442052413576655187311249452325191737104532724583704758964926196423940290933753187481280933744619256333812826
| 2025-04-16T21:14:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.72668
|
[
[
-0.8021207,
1.24336597,
-0.99866689
],
[
0.59121542,
-1.03265532,
-0.37481186
],
[
1.61438322,
0.96424142,
-0.78897105
],
[
-0.54063813,
0.68652826,
1.10289973
],
[
0.33622916,
-0.38992893,
-0.12486091
],
[
-0.77979295,
0.14399887,
0.91620764
],
[
0.02590787,
-0.02554788,
0.95895524
],
[
0.07352314,
0.10490262,
0.34964577
],
[
-0.59935958,
-0.9730039,
1.87277723
],
[
0.32839682,
-0.11257825,
-0.13514525
],
[
1.20954119,
0.4797374,
1.70149486
],
[
0.93862031,
-0.55650836,
0.32022001
],
[
-0.93376622,
-0.81188386,
-0.84956938
],
[
-1.07978795,
-0.16714619,
-0.01021224
],
[
-0.83563176,
-0.50140473,
-0.83568066
],
[
0.88597163,
-0.49208322,
-1.04624935
],
[
-0.85419798,
-0.06131961,
-0.12062994
],
[
0.71187778,
-0.06379767,
-0.06562687
],
[
-0.19945099,
0.39507026,
0.31632768
],
[
1.08125977,
0.00231718,
-0.13266759
],
[
0.07634986,
0.18047545,
0.60423447
],
[
0.15572593,
-0.64860547,
0.1362604
],
[
-0.94789861,
0.60498072,
-0.1696238
],
[
0.09528303,
0.80123324,
-1.26361256
],
[
-0.41451625,
-0.6602915,
-0.60937224
],
[
-0.45617439,
-1.10512645,
-0.26479496
],
[
-0.09010328,
0.20056553,
-0.58575284
],
[
-0.19394745,
1.02300645,
-0.7777312
],
[
-0.37504657,
0.23914524,
0.2427506
],
[
0.33926625,
-0.5914171,
-0.17509417
],
[
-0.95895922,
-0.40942564,
0.90873557
],
[
0.72663904,
-1.33173293,
1.65199626
],
[
-1.65809349,
0.39949796,
1.02608548
],
[
-1.1055515,
-0.18547369,
-0.22000542
],
[
0.57136694,
0.99693586,
0.27676377
],
[
0.13180348,
0.53886331,
0.03232496
],
[
-0.43906057,
-0.06955685,
-0.75271612
],
[
-1.32045088,
-0.14128723,
-0.68137104
],
[
0.00265504,
0.0448145,
-0.59668564
],
[
0.56118678,
-1.02095909,
1.1153965
],
[
-0.49810462,
0.00032962,
1.24575655
],
[
0.17005596,
-0.02731915,
-0.2932401
],
[
-1.09937919,
0.49991293,
0.52853405
],
[
0.15746514,
0.50613628,
0.20976661
],
[
0.18130284,
-0.00174152,
-0.1532643
],
[
-0.83621291,
0.65867524,
-0.24803462
],
[
0.962298,
-0.56169676,
-0.95181054
],
[
0.02314557,
0.52619739,
-0.45609111
],
[
-0.17316229,
0.33736629,
0.3241302
],
[
0.10119158,
-1.42742321,
0.18907945
],
[
-0.98365543,
-0.08962774,
-0.15316275
],
[
1.02806199,
0.13392622,
0.06898266
],
[
-0.51519892,
-0.97051006,
0.27355447
],
[
0.73370559,
0.12121051,
-0.22580681
],
[
0.23371332,
0.07214684,
0.12114342
],
[
0.11770024,
-0.72123585,
0.27194461
],
[
0.05116625,
-0.63978875,
0.20737146
],
[
-0.30037133,
0.68825671,
-0.84644308
],
[
0.226932,
-0.5519201,
0.53592302
],
[
0.88643924,
-1.29376806,
-1.40919798
],
[
-0.40473865,
0.25530554,
-0.33075453
],
[
0.62838744,
0.05919657,
0.60305794
],
[
-0.21882333,
0.60355882,
-0.36558775
],
[
1.20398301,
-0.43876159,
-0.26719991
],
[
-0.20931707,
0.59699343,
0.0972107
],
[
-0.55008539,
-0.04069993,
-0.31016905
],
[
-0.11387676,
-0.06549026,
-0.11202846
],
[
0.25833745,
0.28952663,
-0.04210861
],
[
0.76942176,
-0.01539305,
0.10248602
],
[
-0.80637526,
1.09002472,
-0.00762358
],
[
-0.43152207,
-0.21669961,
0.32621844
],
[
0.65924461,
-0.25224337,
1.0163781
],
[
0.79308737,
0.19350239,
0.22711056
],
[
0.30715468,
-2.27351561,
-0.28536612
],
[
0.88346601,
0.141539,
0.18887775
],
[
0.16512751,
-0.7078103,
0.48090541
],
[
-0.36212891,
0.02034505,
-0.16066951
],
[
0.50081004,
-0.49125446,
-0.01243185
],
[
0.42318735,
-0.09095537,
0.0808571
],
[
-0.27606457,
0.03106911,
0.02561305
],
[
-0.37585865,
0.2491796,
0.42553683
],
[
-0.66633404,
0.12399924,
0.02709647
],
[
-0.11546575,
1.00227739,
0.03753127
],
[
1.03219454,
0.02709332,
-0.4864657
],
[
-0.04309394,
0.26433491,
0.4538357
],
[
-0.84498349,
-0.04598436,
-0.76737638
],
[
-0.45269228,
0.21055631,
-0.75813294
],
[
1.63015945,
1.91976526,
-1.754044
],
[
-0.42334974,
-0.03757014,
-0.08571393
],
[
0.14584151,
-0.23020986,
0.41076192
],
[
0.32136044,
0.14637814,
0.2565822
],
[
-0.14839036,
1.41126247,
-0.09760616
],
[
0.24190965,
1.45684253,
-0.55561942
],
[
0.51100075,
0.37527865,
0.60606797
],
[
0.32735367,
-0.02752274,
0.01015306
],
[
-0.78316149,
-0.39223089,
-0.10377187
]
] |
[
[
0.04720669113386179,
-0.00209410373765454,
-0.0003783051332364068
],
[
-0.00209410373765454,
0.03487253672575872,
0.010335611795241097
],
[
-0.0003783051332364068,
0.010335611795241097,
0.029193721524063323
]
] | true
| null | null | null | null | null | 3.069135
| 1.006746
| null |
CO_8272240373733008354544751
|
8272240373733008354544751403235203177945840843665296094665531320890626683135691632455734134039933419784974756074648448198570340063054562468841693611327378
|
4493079519745794991670707288409780668236817431869298767286448559419263126159865055656382641587258519535456537642546803352097040940836716892387225863231215
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32886472,
1.46805832,
8.47392648
],
[
1.02753908,
10.40000343,
6.39414536
],
[
1.82754509,
5.64073836,
4.22809696
],
[
2.31638894,
7.03897084,
1.0616834
],
[
11.26987741,
5.11463151,
10.26082907
],
[
9.24786647,
8.61757929,
4.72800706
],
[
7.701823,
0.39751135,
8.18724113
],
[
5.89139041,
2.60577423,
6.25052993
],
[
9.72564339,
2.39245509,
11.2592188
],
[
9.66924137,
0.77490414,
5.26913894
],
[
1.3030408,
9.90901535,
9.66415735
],
[
5.91412904,
6.4542467,
4.40812341
],
[
4.60863642,
10.74113848,
6.05504385
],
[
6.09311227,
2.52354355,
10.16283547
],
[
5.19834873,
6.48697517,
9.65317437
],
[
10.83445195,
5.92648698,
7.09235829
],
[
7.33184733,
4.83314325,
1.17805727
],
[
3.90519942,
0.91805982,
3.02424287
],
[
8.48813419,
7.82843708,
8.32370841
],
[
10.17261559,
6.00828917,
2.09626403
],
[
2.51180387,
2.10447489,
5.94797642
],
[
4.06705022,
9.69224863,
0.17958392
],
[
0.83638916,
2.69837937,
3.05699388
],
[
9.23546877,
10.37237042,
11.13237756
],
[
2.94263838,
7.66170687,
6.81354631
],
[
2.40025764,
1.3671008,
0.0680505
],
[
2.91833014,
4.19124997,
8.64895852
],
[
3.7066078,
4.16871425,
0.68234964
],
[
7.11055265,
8.12678869,
0.45868674
],
[
7.41055282,
11.12044494,
2.27974849
],
[
3.5740661,
8.47915348,
3.73205964
],
[
8.40171475,
3.99981024,
4.67813653
],
[
1.06878964,
5.15392397,
8.35134628
],
[
7.69205455,
7.35180955,
4.95767813
],
[
6.21152013,
0.25016884,
6.77235025
],
[
10.56737942,
10.12137974,
5.44395754
],
[
3.64114305,
8.5390817,
1.75197585
],
[
0.39380308,
4.79737541,
3.11076201
],
[
10.50168977,
2.17338224,
4.1200809
],
[
3.63230226,
6.31393463,
8.12310216
],
[
9.88366038,
7.61778402,
6.51482717
],
[
8.11086149,
9.7840717,
8.00007038
],
[
1.26104181,
6.33023139,
6.01604606
],
[
8.33816095,
8.56403323,
10.2962432
],
[
9.39922112,
1.13377798,
7.24631114
],
[
1.82264336,
8.78680087,
8.03864399
],
[
3.68722622,
6.18932225,
11.28876128
],
[
2.8897262,
0.06100805,
6.78036149
],
[
10.02547792,
4.4510376,
0.38753115
],
[
2.05043769,
3.7738744,
4.8586744
],
[
2.06296376,
4.08820555,
10.6028161
],
[
3.94135791,
2.15077639,
10.56045502
],
[
8.77823709,
0.78232488,
1.09334474
],
[
5.61353078,
3.64809157,
0.79686942
],
[
8.4382555,
9.44589162,
1.42454944
],
[
11.02829298,
9.87497979,
10.86086328
],
[
2.92205111,
5.29917562,
2.17374706
],
[
2.26758984,
8.53577042,
11.00366366
],
[
6.53667768,
4.41682371,
5.34496864
],
[
10.12858125,
7.54938298,
3.47259558
],
[
8.46754159,
10.62769047,
4.06864055
],
[
0.9140538,
0.87410501,
10.10371651
],
[
3.03307391,
10.8406602,
10.22890477
],
[
9.91051073,
6.3082796,
8.97768047
],
[
9.78915028,
4.5978116,
5.99746208
],
[
8.44044278,
6.6770225,
1.35603081
],
[
6.05352138,
9.90821038,
1.07662448
],
[
6.3046632,
5.32478573,
2.82924815
],
[
5.44253738,
7.97500522,
3.38479745
],
[
2.19600147,
8.96637222,
5.3521168
],
[
9.48388289,
0.72377444,
9.84520029
],
[
6.52918511,
6.16730066,
11.13656848
],
[
4.5291825,
8.8345257,
6.52774898
],
[
0.19203215,
10.87027837,
8.16919463
],
[
4.70112271,
4.37588767,
9.64251972
],
[
2.07854178,
1.36969957,
3.93431059
],
[
1.78789313,
2.55388703,
7.90026598
],
[
0.26500296,
6.47955635,
0.51035674
],
[
3.15157626,
11.29159243,
1.39740882
],
[
5.89275505,
0.98901929,
2.60563623
],
[
4.50544086,
1.53637177,
5.06109507
],
[
6.89078337,
6.80623739,
8.42703743
],
[
6.70113088,
0.56435304,
9.9462617
],
[
3.72420112,
6.61234311,
4.99707212
],
[
0.53939189,
1.0398645,
6.09591792
],
[
1.91734209,
7.40105321,
3.15246892
],
[
8.92412885,
4.49044359,
2.84207705
],
[
10.5346011,
3.03306746,
9.64959151
],
[
2.98209648,
2.53358663,
1.81193546
],
[
7.81989256,
3.23921691,
10.99877088
],
[
0.18599486,
2.13275538,
1.21468152
],
[
4.2217881,
10.38475487,
4.05921708
],
[
7.88027748,
2.03931785,
5.23266639
],
[
5.21215979,
8.35256058,
10.40173095
],
[
6.58616414,
2.51634339,
8.15315607
],
[
4.1314066,
3.32346957,
6.9853304
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2824"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3827224856724052216550551
|
3827224856724052216550551938944681065525998091203115557574359910224832425505112124195275772615827233460121608153417545012733354820192833101057441230465882
| 2025-04-16T21:21:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.270791
|
[
[
0.05388012,
-0.92748729,
-0.75220177
],
[
-1.13540716,
0.17680344,
0.07680134
],
[
-0.60915044,
-0.07946771,
0.43104623
],
[
-1.32010813,
-0.31924793,
-0.00255509
],
[
-1.060683,
0.18793179,
-0.43170129
],
[
0.65182985,
0.33026017,
-0.75943854
],
[
0.9368307,
-0.9298443,
-1.61464791
],
[
-0.05332261,
0.08179107,
0.28183497
],
[
-0.43235992,
0.45658194,
0.72623945
],
[
0.2518939,
0.73133859,
0.44474632
],
[
0.17409174,
0.84326495,
-0.27301571
],
[
-0.34583407,
-0.95205429,
-0.5805991
],
[
0.15224367,
0.72590625,
0.68895722
],
[
-0.58758043,
-0.08921762,
-0.06693277
],
[
0.91477162,
0.58936606,
0.40134594
],
[
-1.14976664,
-1.34035949,
-0.54091658
],
[
1.39310389,
0.12479248,
-0.23185967
],
[
0.79777651,
-0.23188645,
-0.58040378
],
[
2.1131851,
0.68080649,
-1.49792754
],
[
-1.65339945,
0.18397629,
-0.43453467
],
[
-0.22998214,
-0.27174959,
0.21360554
],
[
1.06331799,
0.47004643,
-0.78344318
],
[
-0.71660856,
-0.79151243,
0.35564932
],
[
0.41121867,
0.29304973,
0.33129104
],
[
-0.72710648,
0.42233112,
0.3955855
],
[
0.61024032,
-0.01183718,
0.23889426
],
[
0.35816323,
0.40185789,
-0.30000297
],
[
0.23709958,
-1.47546747,
-0.63638801
],
[
0.54429366,
-0.395345,
0.10875413
],
[
0.64522958,
-1.3420037,
-0.44257092
],
[
0.20581262,
-0.83108864,
-0.11594009
],
[
0.39191579,
-0.14503317,
-0.24659275
],
[
0.82445074,
0.20268923,
0.62110409
],
[
-0.07340067,
-0.24905244,
0.20721622
],
[
0.56555408,
-0.66884589,
-0.23673335
],
[
-0.20389501,
-0.74513468,
-0.49677343
],
[
-0.52680113,
-0.69478033,
1.06582264
],
[
0.00451678,
1.08999852,
-0.37725845
],
[
0.40140341,
0.14995793,
0.02448567
],
[
-0.80336905,
-0.14386646,
-0.39527629
],
[
0.53094152,
-0.38711061,
1.3477265
],
[
-0.42433908,
0.17313201,
0.25463749
],
[
0.5368166,
0.34645382,
-0.5087126
],
[
0.18019132,
0.68934247,
0.38089237
],
[
0.61755512,
-0.05979415,
-0.00324933
],
[
0.54564696,
-0.57685457,
-0.21350902
],
[
-0.66140432,
0.55721997,
0.56896107
],
[
0.50137622,
-0.04017703,
-0.10838735
],
[
0.84959402,
0.18859015,
-0.00269584
],
[
-0.15836466,
1.31538597,
-0.85612568
],
[
-0.47183959,
0.02486525,
-0.68925134
],
[
-0.75708673,
0.03413568,
0.42295652
],
[
0.13730831,
0.60212415,
0.18508502
],
[
-0.7078364,
0.55896917,
0.32523948
],
[
0.57930987,
-0.24449711,
0.66334228
],
[
-0.19006129,
0.03313932,
-0.16273058
],
[
0.29083659,
0.10384122,
-0.13284852
],
[
-0.99589887,
-0.26927911,
-0.346085
],
[
0.5497458,
0.06589389,
0.87962795
],
[
-0.04459552,
0.09690445,
-0.19918707
],
[
-0.02552875,
-0.46566746,
-0.39389734
],
[
-0.4788378,
0.4736617,
-0.00835281
],
[
0.14274257,
-0.45471386,
-0.54894174
],
[
0.26620773,
0.18786105,
-0.42681989
],
[
0.19656728,
-0.09600506,
0.22279318
],
[
0.82708753,
-0.06991515,
1.37314483
],
[
-0.76347969,
0.67092861,
0.08178968
],
[
-0.71052896,
0.68363638,
-0.11833841
],
[
-0.6820125,
0.94282088,
-0.53307648
],
[
0.92856388,
-0.48071806,
-0.22748912
],
[
0.5438919,
-0.29605807,
-1.10816928
],
[
-1.50498501,
-0.0313225,
-0.42699426
],
[
-0.27023989,
-0.47544414,
-0.33560403
],
[
-0.83124904,
1.02336911,
0.3240023
],
[
-0.29907723,
-1.0189557,
-0.10393685
],
[
0.39525238,
-0.75638897,
-0.35167856
],
[
-0.81677824,
-0.95618803,
1.09367579
],
[
1.14005007,
-0.4296322,
0.55670705
],
[
0.05690988,
0.08537285,
0.56103885
],
[
-1.44300001,
0.38237926,
0.47582282
],
[
-0.18325469,
-0.09161939,
-0.387193
],
[
-1.23587038,
-0.74327653,
-0.40935115
],
[
-0.4600822,
0.61687481,
1.31062267
],
[
-0.86271617,
-0.34694925,
0.57997953
],
[
0.1247166,
0.43382398,
0.75393516
],
[
0.61401116,
-0.2529545,
-0.44450829
],
[
-0.03111533,
0.33177862,
0.03748664
],
[
0.49331931,
0.17123022,
-0.13932334
],
[
0.5459619,
0.76831872,
0.83969771
],
[
0.16554199,
-0.22738939,
0.16747763
],
[
0.33331725,
0.02493573,
0.33849473
],
[
-0.33756982,
-0.13109838,
-0.57448906
],
[
-0.39163918,
0.99130309,
0.52934276
],
[
0.37203266,
0.29487942,
0.32525494
],
[
0.65114245,
0.29031801,
-0.0856689
],
[
0.51892074,
0.24509317,
0.68185527
]
] |
[
[
0.0436003735999591,
-0.0032035840264833804,
0.0015769115447075185
],
[
-0.0032035840264833804,
0.026623185044793288,
0.006023834329314413
],
[
0.0015769115447075185,
0.006023834329314413,
0.02965226647501459
]
] | true
| null | null | null | null | null | 2.678215
| 0.965911
| null |
CO_1188800326205901704733300
|
11888003262059017047333000014051825262530639761573362370496197313946948942988455605822366049285818209466191391705988987970300740160317051352296484034432152
|
4509424989417194683248097412909593774292478656385849628501380251992117047570475708277612207209579422797611359546523813641492389224712812080660246820440712
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19239643,
1.47368854,
8.42003645
],
[
1.06519976,
10.33062669,
6.44338823
],
[
2.0335229,
5.63576967,
4.14626633
],
[
2.43546887,
7.10223607,
1.09031386
],
[
11.26886897,
5.06604438,
10.27300165
],
[
9.2378652,
8.55836755,
4.82137763
],
[
7.48349734,
0.5689261,
8.24889123
],
[
5.83187616,
2.63988841,
6.17928325
],
[
9.63873621,
2.32217245,
11.30392895
],
[
9.63911655,
0.68252762,
5.30688549
],
[
1.36785648,
9.83012134,
9.76922715
],
[
6.07072213,
6.46119183,
4.50743339
],
[
4.49799009,
10.7152364,
6.03264929
],
[
6.05370832,
2.69569438,
10.10459512
],
[
5.19608407,
6.41174695,
9.6143668
],
[
10.90990698,
6.15718462,
7.13073058
],
[
7.26905771,
4.8195726,
1.20985581
],
[
3.86349206,
1.04554944,
2.99869008
],
[
8.27541291,
7.98357806,
8.39496721
],
[
10.29124143,
5.93663508,
2.06755268
],
[
2.45690755,
2.14548402,
5.92024723
],
[
4.19793679,
9.64185932,
0.22533967
],
[
0.67824857,
2.72460513,
2.99982066
],
[
9.2978546,
10.30068223,
11.06392
],
[
2.98416084,
7.59182779,
6.8166531
],
[
2.60923529,
1.23255105,
11.11882017
],
[
2.8283521,
4.1731662,
8.59918101
],
[
3.65706458,
4.25245833,
0.68750198
],
[
7.13702482,
8.05403042,
0.47752597
],
[
7.38957389,
11.06359201,
2.31997576
],
[
3.55372899,
8.59205619,
3.77764714
],
[
8.66351485,
3.78323295,
4.73810101
],
[
0.92415342,
5.15862585,
8.38799206
],
[
7.64425517,
7.46042981,
5.03496709
],
[
5.88270087,
0.56290173,
6.85995668
],
[
10.58565104,
10.15707791,
5.49746769
],
[
3.75667445,
8.5015426,
1.7707539
],
[
0.33068751,
4.70704297,
3.11571268
],
[
10.28880739,
2.26082202,
4.14252871
],
[
3.66063928,
6.25531893,
8.19493707
],
[
9.67820905,
7.77906652,
6.64466315
],
[
7.96609135,
9.9058484,
7.92053024
],
[
1.28866745,
6.40197283,
6.01289667
],
[
8.32968044,
8.59578769,
10.27119119
],
[
9.31920469,
1.17136218,
7.32291998
],
[
1.71617016,
8.73603632,
7.9694185
],
[
3.85015627,
6.11880486,
11.29102334
],
[
2.80135967,
0.14272176,
6.68571113
],
[
9.90608348,
4.48208952,
0.38519783
],
[
1.98402296,
3.71948644,
4.83523356
],
[
2.11118992,
4.10705192,
10.59345687
],
[
4.07552472,
2.14462966,
10.21609275
],
[
8.69408186,
0.57350222,
1.04940636
],
[
5.56478777,
3.62414725,
0.74338805
],
[
8.46534831,
9.42258537,
1.3170618
],
[
11.14891565,
9.71252445,
11.01142792
],
[
2.90422701,
5.23841875,
2.25725038
],
[
2.51269664,
8.51306815,
10.97319329
],
[
6.61158675,
4.27815035,
5.15508185
],
[
10.13494948,
7.34145762,
3.56081868
],
[
8.41302606,
10.63453442,
4.14532133
],
[
1.02623007,
0.77875347,
10.01616514
],
[
3.15000066,
10.8018992,
10.19583336
],
[
10.03658201,
6.3053406,
9.04624623
],
[
9.79384683,
4.86854108,
6.02611678
],
[
8.45761645,
6.63018205,
1.22615948
],
[
6.10141241,
9.71729985,
1.22517438
],
[
6.32223975,
5.55356347,
2.79334945
],
[
5.48478199,
8.17825646,
3.85970029
],
[
2.19452205,
9.05437734,
5.34165781
],
[
9.39617143,
0.74536234,
9.96687219
],
[
6.75748916,
6.07465745,
11.03662065
],
[
4.51390256,
8.93744798,
6.82843821
],
[
0.24663391,
10.64071821,
8.22503482
],
[
4.88471718,
4.43716071,
9.51786112
],
[
1.98044611,
1.4105136,
3.89423933
],
[
1.64483761,
2.75585702,
7.71763566
],
[
0.34212809,
6.46828084,
0.50122546
],
[
3.41376428,
11.30185077,
1.28711655
],
[
5.93363082,
0.97942429,
2.52729159
],
[
4.41934341,
1.704152,
4.9708084
],
[
6.71720694,
6.97770607,
8.37025304
],
[
6.55418966,
0.67826783,
9.88749554
],
[
3.83203024,
6.64310024,
4.90643797
],
[
0.40098431,
1.00890446,
6.15658767
],
[
1.81617124,
7.43976074,
3.10118683
],
[
8.8067283,
4.42653937,
2.84524196
],
[
10.64546155,
3.06442187,
9.64229788
],
[
2.72892248,
2.42957716,
1.5166741
],
[
7.77982685,
3.16845763,
11.10584545
],
[
11.15863708,
2.14714323,
1.30984771
],
[
4.10359346,
10.57544991,
4.05807608
],
[
7.90310471,
1.90939215,
5.1670735
],
[
5.33220964,
8.27381601,
10.52439872
],
[
6.5891309,
2.61597535,
8.09906108
],
[
3.95994302,
3.31848649,
6.87873575
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2123"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_3840940342615512174846602
|
3840940342615512174846602366498280358746800326489477446526165437056909004335435888562569457482822884494426959875672973760033001343473211060010815306765864
| 2025-04-16T18:54:58
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.19372
|
[
[
0.9214954,
0.38727544,
-0.67647725
],
[
-0.17409878,
1.29755123,
0.48042386
],
[
-0.36890753,
-1.06247905,
0.98802276
],
[
-0.26041849,
0.45677483,
0.91899489
],
[
0.13365764,
-0.09709755,
-0.34771432
],
[
-0.69451791,
1.35815618,
-0.48564114
],
[
-1.08560657,
1.78119063,
0.30347336
],
[
-0.29419377,
-0.94858017,
-0.11755008
],
[
-0.03684389,
0.47484884,
0.51486091
],
[
0.10990194,
0.79438654,
0.93104853
],
[
0.72870237,
-1.15013052,
1.63813109
],
[
-0.07663195,
-0.0061415,
-0.69452305
],
[
-0.52938311,
0.52707498,
-0.28333783
],
[
0.55507253,
0.5983763,
-0.21265299
],
[
0.82184534,
-0.17641795,
0.03963733
],
[
-0.41021502,
-1.71749181,
1.07910727
],
[
-0.27449893,
-0.1802419,
0.6164062
],
[
0.25570713,
0.13189889,
0.97218902
],
[
-1.7615392,
-0.83717749,
0.34712912
],
[
-0.45025462,
0.2121155,
0.45785929
],
[
-0.48607521,
0.44933446,
-0.58090947
],
[
1.06228972,
-0.15558927,
0.77776423
],
[
0.44015851,
-0.19630686,
0.00676328
],
[
0.08478962,
-1.49530365,
-0.16956885
],
[
-0.05842875,
0.5322676,
0.4195679
],
[
-1.96876688,
0.47198684,
-0.134659
],
[
-0.39187958,
-0.78231863,
0.77395562
],
[
-0.016249,
-0.6114561,
-1.10532288
],
[
-0.05936074,
0.14103001,
0.2224278
],
[
-0.92536527,
-0.28255532,
-0.89900701
],
[
1.38239909,
0.81725633,
-0.94010548
],
[
0.87098076,
0.0342405,
1.40437908
],
[
0.14018547,
-0.11699319,
-0.0600505
],
[
0.13692337,
-0.25819057,
0.32261914
],
[
0.49739041,
0.3941849,
0.6410724
],
[
-0.36415759,
-0.18233702,
0.3099655
],
[
0.60143654,
0.93738587,
-0.42954308
],
[
0.01038375,
0.35598741,
-0.18591192
],
[
-0.76860518,
-0.32023957,
0.31761824
],
[
0.47003354,
-0.14381693,
0.4679596
],
[
-0.29412482,
1.03787061,
0.49307201
],
[
0.82345066,
-0.63807541,
-0.75056493
],
[
0.66459684,
-0.17314419,
-0.27927523
],
[
0.41452109,
0.44350472,
0.29972837
],
[
-0.98513129,
-0.73142161,
0.07674026
],
[
-0.4637766,
-0.45114825,
0.10775552
],
[
-0.62948922,
-0.37397347,
0.07250808
],
[
-0.15628278,
-0.34081312,
-0.15179628
],
[
0.14430464,
0.84219996,
-1.01821289
],
[
-0.60446176,
0.09130086,
-0.68221823
],
[
-0.01151486,
0.38178316,
-0.5473668
],
[
0.54853766,
0.49806375,
-0.3595502
],
[
0.41967951,
0.31717731,
-0.44921025
],
[
-0.69621345,
0.32620838,
0.3478443
],
[
-0.05308478,
-0.68387388,
0.695215
],
[
-0.47790622,
1.06735861,
-0.55271763
],
[
0.23507956,
-0.24449824,
-0.02051705
],
[
0.06594614,
-0.0881487,
-0.9166271
],
[
0.32265973,
-0.06295294,
0.0723772
],
[
0.54596345,
-0.77822722,
-0.44192989
],
[
0.63289732,
0.11545181,
1.0458441
],
[
-0.37342778,
0.45780851,
0.49604239
],
[
1.60314955,
-1.37435841,
-0.11024118
],
[
0.26061539,
-0.1183276,
0.40745716
],
[
-0.35533996,
-0.03518731,
-0.33930378
],
[
0.94476804,
-0.44629057,
0.20243295
],
[
-0.25470092,
-0.41817221,
-0.17971849
],
[
0.12014173,
-0.14036388,
0.41814438
],
[
-0.64501904,
0.67141073,
-0.072656
],
[
0.33252853,
-0.03534869,
-0.03280714
],
[
-0.04027185,
0.19650231,
-0.28443195
],
[
-0.0104457,
0.47640146,
-1.09132472
],
[
0.28982983,
-0.86918892,
-0.0017673
],
[
-1.1135279,
-0.14066449,
-1.24225702
],
[
-0.90753964,
-0.5072545,
0.00300378
],
[
0.08808909,
-0.09474914,
-0.13880069
],
[
0.49458072,
0.73567024,
0.32553483
],
[
1.12014897,
-0.23516853,
0.24814211
],
[
0.30496295,
0.604735,
-0.5061474
],
[
-0.51554223,
0.3108409,
-0.17109621
],
[
-0.20870102,
-0.39076221,
-0.07929377
],
[
0.39781178,
0.20346358,
0.65254344
],
[
0.26550699,
-0.32805049,
-0.29127231
],
[
-0.18183581,
0.27416501,
-0.3528071
],
[
0.31060941,
-0.13205049,
-1.23174307
],
[
-0.49359408,
-0.14646006,
0.10450354
],
[
-0.34925832,
0.02861727,
-0.47861611
],
[
-0.03450457,
-0.28064804,
0.39841538
],
[
0.27159229,
0.2948799,
-0.00911377
],
[
1.14416209,
-0.75836852,
-0.33222883
],
[
-0.15964464,
-0.57978408,
-0.28774868
],
[
-0.19455929,
-0.29672125,
-0.29013804
],
[
0.55436239,
0.62459089,
-0.46810762
],
[
-0.58765174,
0.43955519,
-0.09573813
],
[
0.29443095,
-0.00719184,
-0.34499651
],
[
-0.55676409,
0.02251778,
0.52512222
]
] |
[
[
0.043294972638761905,
-0.002997989208956007,
0.0032962062118738417
],
[
-0.002997989208956007,
0.02529391748318289,
0.007696815644359202
],
[
0.0032962062118738417,
0.007696815644359202,
0.02948630712537233
]
] | true
| null | null | null | null | null | 2.130089
| 0.927322
| null |
CO_8268087428153860204751873
|
8268087428153860204751873064663946021951563857663250576893368708155911947335469654210282889187447505223286354605414918252219328669611003857071697173249578
|
10046613346235014840372912082155735653925430873346700391692059536810529113524561400291771303273266025558950751298377545728428132485958678425775838599848148
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16545068,
1.47264554,
8.49699514
],
[
1.05806565,
10.30786687,
6.44624385
],
[
1.88860865,
5.68992991,
4.00211105
],
[
2.2459155,
7.02709283,
0.91609108
],
[
11.26650257,
5.05030503,
10.1722705
],
[
9.28413927,
8.45772125,
4.66478692
],
[
7.67634397,
0.41984915,
8.28740739
],
[
5.96840949,
2.67851516,
6.32329861
],
[
9.63021073,
2.41984496,
0.08383585
],
[
9.75494421,
0.70514911,
5.34631743
],
[
1.33240677,
10.09191735,
9.72279333
],
[
6.01731791,
6.34908048,
4.44427499
],
[
4.60327459,
10.74951181,
6.06557784
],
[
5.97139743,
2.62330739,
10.21364092
],
[
5.20492916,
6.50956663,
9.56910207
],
[
10.85273376,
6.03339137,
6.91780254
],
[
7.21609297,
4.9067893,
1.18419845
],
[
3.93780553,
0.93982252,
3.09203641
],
[
8.54874638,
7.90515332,
8.33312429
],
[
10.16470995,
5.95762387,
1.96139218
],
[
2.54373304,
2.15105725,
6.04481258
],
[
4.08418107,
9.54986223,
0.26375297
],
[
0.74230743,
2.75050414,
3.14821399
],
[
9.466554,
10.45914017,
11.12441515
],
[
2.79306168,
7.59422127,
6.73192131
],
[
2.62299741,
1.14864757,
0.11893627
],
[
2.91058254,
4.33077147,
8.4914747
],
[
3.61510253,
4.2253398,
0.65494798
],
[
7.17085101,
8.17251487,
0.3867033
],
[
7.47227293,
11.00877137,
2.33395076
],
[
3.41222527,
8.45358279,
3.80831431
],
[
8.58757592,
3.7567729,
4.65241086
],
[
0.95148313,
5.32252503,
8.36719519
],
[
7.71791051,
7.27538221,
4.68433878
],
[
6.17758676,
0.38296319,
6.81099342
],
[
10.64245276,
10.17202193,
5.33213294
],
[
3.67322448,
8.22561228,
1.77705619
],
[
0.19619055,
4.77709359,
3.15413527
],
[
10.40026185,
2.2433957,
4.18327612
],
[
3.51547238,
6.29758529,
8.10156469
],
[
9.70860612,
7.62824402,
6.51898104
],
[
7.97653845,
9.87602403,
8.12363001
],
[
1.07369035,
6.56928186,
5.83667513
],
[
8.46792793,
8.62399057,
10.24768769
],
[
9.40194282,
1.2287194,
7.32559296
],
[
1.82361759,
8.97568896,
7.92625518
],
[
3.77781596,
6.18151041,
11.21178911
],
[
2.86030268,
0.14890271,
6.72841833
],
[
9.94078624,
4.39859764,
0.56894287
],
[
2.10220423,
3.83215939,
4.90824844
],
[
1.96303327,
4.20496485,
10.577633
],
[
3.96833663,
2.23450415,
10.64730872
],
[
8.81559277,
0.73441742,
1.18485976
],
[
5.5325254,
3.70364761,
0.74980488
],
[
8.51339478,
9.5590275,
1.24216508
],
[
11.22912751,
9.64638445,
11.08946224
],
[
2.71678457,
5.2236492,
2.12770444
],
[
2.3221303,
8.6106157,
11.01645303
],
[
6.67817358,
4.34466331,
5.32532445
],
[
10.18522199,
7.53318592,
3.30282543
],
[
8.36575011,
10.34917203,
3.97389333
],
[
1.05329319,
0.84293821,
10.13698563
],
[
3.1231179,
10.92442263,
10.29855647
],
[
9.95204906,
6.37085486,
8.82445339
],
[
9.83579687,
4.64380878,
5.96021743
],
[
8.30352957,
6.7421298,
1.35231472
],
[
6.06234744,
9.81462024,
1.23488539
],
[
6.02109473,
5.56551263,
2.67406876
],
[
5.34992952,
8.06392792,
3.91245985
],
[
1.99851153,
8.99629787,
5.26321347
],
[
9.51647506,
0.80161333,
9.9342432
],
[
6.51189066,
6.15988004,
11.13766846
],
[
4.30734977,
8.94126604,
6.66448771
],
[
0.13485508,
10.74757683,
8.32382816
],
[
4.87502101,
4.47768368,
9.46974565
],
[
1.98757466,
1.35973285,
4.10079438
],
[
1.64432653,
2.64587993,
7.87155157
],
[
0.15086657,
6.46827008,
0.40963216
],
[
3.27238055,
11.07611784,
1.54593459
],
[
5.9194119,
0.86017351,
2.75992965
],
[
4.49864879,
1.69805262,
5.12512505
],
[
6.79715018,
6.98747033,
8.25716542
],
[
6.64652776,
0.75623451,
10.01633644
],
[
3.59978395,
6.56731857,
4.99685062
],
[
0.33433381,
1.0321919,
6.42595455
],
[
1.7621584,
7.4223547,
2.96667821
],
[
8.690038,
4.54805028,
2.86760299
],
[
10.58581588,
3.19121054,
9.64137215
],
[
2.87900935,
2.40932853,
1.81129047
],
[
7.69785562,
3.26166868,
11.21694507
],
[
11.31249024,
2.29863916,
1.39229953
],
[
4.04301254,
10.49103082,
4.14960379
],
[
7.87013855,
1.93173708,
5.28729726
],
[
5.39669779,
8.36152792,
10.50031946
],
[
6.58490396,
2.63632651,
8.21647636
],
[
4.06859591,
3.39918677,
6.97552989
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2350"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_9789328607629370315324462
|
9789328607629370315324462325741788966015785132744992231662617494082115074813508861349366796441358003567084299478392825768278913165500739542793343384724410
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.52184
|
[
[
1.89311738,
-1.00127145,
-0.53844148
],
[
0.80238775,
0.35790264,
-1.33842025
],
[
0.09064636,
-0.480222,
0.46708978
],
[
1.3018408,
1.2113503,
0.95669563
],
[
-0.42743766,
1.47995291,
-0.80139506
],
[
0.07571404,
-0.04370076,
-0.02198193
],
[
0.05262392,
0.35517083,
0.42501214
],
[
-0.68484662,
-0.00178986,
0.10618622
],
[
-0.37215735,
-0.44045212,
1.01784786
],
[
0.26057971,
-0.23094464,
0.51673504
],
[
1.17325804,
0.58163502,
-0.52003967
],
[
-0.35688511,
-0.69713311,
0.00715984
],
[
-1.33571537,
-0.09550575,
-1.03901044
],
[
-0.90042618,
-0.2940598,
-0.26281323
],
[
-0.85354212,
-0.34442958,
1.1817048
],
[
-0.50624864,
-0.11592522,
-0.49691942
],
[
-0.17093011,
0.29041748,
-0.32665616
],
[
-0.35649612,
-0.7293005,
0.77814439
],
[
0.70044554,
-1.31621407,
-0.36235579
],
[
-0.09999465,
-0.48392447,
-0.58123346
],
[
0.80898228,
-0.64229674,
0.94212249
],
[
-0.82790176,
-0.30010307,
-0.076626
],
[
0.50498902,
-0.25854897,
0.17310033
],
[
-0.45963511,
1.13867314,
0.39449549
],
[
-0.33170095,
0.14986787,
0.59717104
],
[
1.30143948,
-0.42096952,
0.08863404
],
[
-0.83437101,
0.11882092,
-1.46853548
],
[
-0.4688549,
0.68384003,
0.76574196
],
[
-0.68929467,
-0.34569015,
-0.46108575
],
[
0.58232568,
0.29559857,
0.06842967
],
[
-0.28082474,
1.125823,
-1.12908338
],
[
-0.22363601,
-0.09656298,
0.48951298
],
[
0.1606841,
0.3958929,
0.22038922
],
[
0.85030222,
0.53046532,
-0.65946471
],
[
1.30252008,
1.00828355,
0.49146923
],
[
-1.14303348,
-1.23674169,
-0.54800836
],
[
0.41539659,
-0.15362581,
0.29777296
],
[
-0.45096379,
0.95779446,
0.24238153
],
[
-0.19736467,
0.25335628,
0.05939611
],
[
0.48435006,
-0.94996022,
0.39853542
],
[
-0.25248029,
0.71599662,
-0.19419509
],
[
0.1281233,
0.2844158,
-0.28823829
],
[
0.56671123,
-0.33332742,
-1.08508854
],
[
0.16761355,
0.19273103,
0.19595537
],
[
-1.18454179,
0.37642772,
0.70002702
],
[
0.05747636,
0.48658951,
1.04822481
],
[
-0.4744561,
-0.95677371,
0.73402882
],
[
-0.42608169,
-0.82594837,
-0.27500256
],
[
-0.46948837,
-0.55778984,
1.2259641
],
[
0.25502761,
0.29558956,
0.26874456
],
[
0.04400964,
0.27980284,
0.73222899
],
[
0.08662242,
0.27675529,
0.12238654
],
[
-0.60229214,
-0.41443125,
-0.0357571
],
[
0.44404182,
0.37886187,
-0.05853659
],
[
0.83942686,
0.13237254,
-0.32984852
],
[
-0.88301356,
-0.36533095,
0.3405855
],
[
-0.0131581,
0.13448138,
-0.69292208
],
[
-0.16637396,
-0.45668821,
-0.18157452
],
[
-0.32897633,
0.40033063,
-0.15129578
],
[
-0.21976823,
0.55369236,
1.13777396
],
[
0.42296992,
-0.47515112,
0.31629563
],
[
-1.56482538,
-0.07155742,
-1.11774827
],
[
-0.93667679,
-0.10517227,
-0.07670418
],
[
0.88760964,
-0.80456221,
0.07592661
],
[
-0.46578328,
0.29962865,
-0.06297343
],
[
-0.55807622,
0.19017725,
-0.06993823
],
[
1.00458577,
0.80464228,
1.10801284
],
[
0.18380824,
0.0578543,
0.45131728
],
[
2.47732289,
-0.69027831,
0.48593943
],
[
-0.57134591,
0.64632554,
-0.10621503
],
[
-0.35274617,
-0.46148708,
-0.32539237
],
[
0.31884089,
-1.5443211,
0.06277446
],
[
0.24733931,
0.01925683,
0.03250093
],
[
-0.2622959,
0.3231086,
0.33979157
],
[
-0.77280402,
-0.2568243,
0.58894239
],
[
-0.31451724,
-0.19277752,
-0.55061828
],
[
-0.02362482,
-0.04016485,
-0.24793494
],
[
-0.91398475,
-0.50203221,
-0.53903989
],
[
0.50352058,
0.00651753,
-0.3601954
],
[
-1.15768614,
0.24186082,
-0.33109287
],
[
0.37461258,
-0.24790769,
-0.83564149
],
[
1.36807759,
0.72709386,
-0.09748579
],
[
0.28711339,
-0.60064849,
-0.41292301
],
[
-0.46498252,
-0.03868102,
0.2588473
],
[
-0.21934919,
0.50926963,
-0.01751249
],
[
-0.85845145,
-1.07524011,
-0.073135
],
[
0.54462795,
0.46311083,
0.08353494
],
[
0.05092732,
0.01092637,
-0.18507781
],
[
-0.02741964,
0.54315642,
-0.26498388
],
[
1.10069971,
0.05004039,
0.42431754
],
[
-0.05633727,
0.19913905,
-0.46976778
],
[
0.35680604,
0.44702381,
-0.78062618
],
[
0.79781716,
-0.37802554,
-0.44726501
],
[
0.34535075,
0.28877392,
0.0106002
],
[
-0.25742159,
0.33683673,
-0.71073857
],
[
0.20345317,
0.44712584,
0.55124101
]
] |
[
[
0.014516345519002096,
-0.004448102698216579,
0.00802475187384784
],
[
-0.004448102698216579,
0.016310223018328542,
0.005767817224411718
],
[
0.00802475187384784,
0.005767817224411718,
0.022469104281414815
]
] | true
| null | null | null | null | null | 2.617203
| 0.967094
| null |
CO_7485351404686628150060800
|
7485351404686628150060800482348343501382805361315850654432363041536140439703658952227432474052855620744775347484443246894453772986059200942780134356287367
|
2581979069268481832967535903285196757015641409377708021479402967915389027227991559623202255175516197852135656183575609609883263886637442669217580860722802
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.06671361,
1.66534308,
8.96494163
],
[
1.09595677,
10.37515681,
6.55799355
],
[
1.86647411,
5.69064617,
4.039723
],
[
2.26295843,
6.98042675,
0.91418352
],
[
10.89193458,
5.32628123,
10.28148136
],
[
9.17155231,
8.54392939,
4.9823514
],
[
7.64843566,
0.22293022,
7.72451519
],
[
5.87241817,
2.63660715,
6.20228734
],
[
9.67933861,
2.54068448,
0.26618848
],
[
9.8573288,
0.55463172,
5.23492573
],
[
1.42399497,
9.97337694,
9.7849605
],
[
5.85188721,
6.63829979,
4.51167494
],
[
4.45771093,
10.22811907,
6.12451575
],
[
6.29247578,
2.88854997,
9.93517267
],
[
5.20475367,
6.55698024,
9.35442634
],
[
10.85750305,
5.82745208,
7.17985143
],
[
7.29459826,
5.04653694,
1.22835481
],
[
4.05656042,
1.01476932,
3.03936204
],
[
8.17844272,
7.86360899,
8.15595582
],
[
10.2014663,
6.11348326,
2.12954527
],
[
2.41318828,
2.14294869,
5.82338477
],
[
4.21962166,
9.54414307,
0.263858
],
[
0.47359416,
2.78190683,
3.35574961
],
[
9.21268867,
10.50837885,
10.83763906
],
[
2.69629972,
7.52497403,
6.92289585
],
[
3.16085641,
1.17817691,
11.14329234
],
[
3.01459145,
4.12232563,
8.61639298
],
[
3.72234557,
4.16310114,
0.69239906
],
[
7.21687369,
8.15463446,
0.31761921
],
[
7.51422399,
10.95344396,
2.27421944
],
[
3.24668943,
8.59431327,
3.74842291
],
[
8.55023837,
3.74630983,
4.78477842
],
[
0.85393592,
5.19352415,
8.68056061
],
[
7.44051064,
7.50883611,
5.19289616
],
[
5.87590959,
0.06888412,
6.62982121
],
[
10.70186821,
10.01772148,
5.56712766
],
[
3.68521534,
8.23966772,
1.77372485
],
[
0.1794721,
4.77009464,
3.00957212
],
[
10.03147669,
2.28271932,
4.17305245
],
[
3.44042623,
6.14958374,
8.17254614
],
[
9.68631126,
7.42021364,
6.67819205
],
[
8.02751859,
9.58180907,
7.24590838
],
[
1.06230302,
6.43213153,
6.09348932
],
[
8.25600913,
8.69629679,
9.99154274
],
[
9.57719409,
0.80236743,
7.15306486
],
[
1.43285219,
8.72170263,
7.95432006
],
[
3.48835397,
6.01687867,
10.94132632
],
[
2.92238714,
0.18579116,
6.6610825
],
[
9.70632322,
4.77171964,
0.4464055
],
[
1.60440142,
3.83552506,
4.92236211
],
[
2.84568212,
3.23296651,
10.37991783
],
[
5.00963987,
1.58089283,
10.4724405
],
[
8.74293715,
0.78485964,
1.16749903
],
[
5.60087737,
3.98249914,
0.82043885
],
[
8.514743,
9.50980932,
1.1520922
],
[
11.03682333,
9.80143174,
10.603606
],
[
2.79387638,
5.1704641,
2.22754917
],
[
2.26236771,
8.63566681,
11.0757246
],
[
6.61820638,
4.40080588,
5.38189222
],
[
9.98455399,
7.47358115,
3.53078212
],
[
8.5319723,
10.56214324,
4.05211368
],
[
1.38793188,
0.86331826,
10.38582687
],
[
3.49637903,
10.71801668,
10.1151009
],
[
9.6700571,
6.33905632,
9.00392956
],
[
9.89812334,
4.4729553,
6.09264969
],
[
8.47500369,
6.81657696,
1.32561323
],
[
6.03715777,
9.64444642,
1.13514172
],
[
6.13317288,
6.14798752,
2.66053278
],
[
4.94401889,
8.56380018,
4.66737572
],
[
2.26843831,
8.93311817,
5.50444375
],
[
10.05586457,
1.03878989,
10.32774377
],
[
6.61893566,
6.32652221,
10.95095349
],
[
4.226745,
8.72249762,
7.37220319
],
[
0.49652041,
11.09443592,
8.26829659
],
[
5.23356789,
4.43436696,
9.1862319
],
[
2.16307972,
1.69018176,
3.77562584
],
[
1.52202052,
2.68359669,
7.88713832
],
[
0.33975727,
6.48309038,
0.61494209
],
[
3.43666255,
11.15897029,
1.41042512
],
[
6.09825963,
0.77033119,
2.92292972
],
[
4.39397552,
1.99454823,
4.97675415
],
[
6.49693192,
6.82248702,
7.95386892
],
[
7.73810645,
0.04079364,
9.64950778
],
[
3.64910296,
6.46474715,
4.76472081
],
[
0.56148916,
0.88459833,
5.63262504
],
[
1.64976721,
7.47554796,
3.03307289
],
[
8.44920528,
4.434836,
2.87969264
],
[
10.75217505,
3.35258142,
9.96728209
],
[
3.4609522,
2.34177325,
1.55019043
],
[
7.7571827,
3.27430158,
11.18696357
],
[
11.18963734,
2.3588172,
1.57015729
],
[
3.63951896,
10.5972065,
4.13619209
],
[
7.67573762,
2.04916199,
5.4932216
],
[
5.25753635,
8.29832546,
10.37829646
],
[
6.79377262,
2.18029134,
8.11420246
],
[
3.90423415,
3.19600521,
7.04794656
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4807"
] | null |
data/MD/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.