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_1148223584371336952740717
|
11482235843713369527407170436826360704271671635724874077279294142137677348145639070578313121024563306384345379221071189095969990277194054532424926791869665
| 2025-04-16T20:17:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.724839
|
[
[
0.99020593,
-0.82031052,
-0.99544069
],
[
-0.21919602,
-0.25145091,
-1.65181396
],
[
0.23839086,
-0.38183541,
0.1914657
],
[
-0.15393858,
2.03117118,
1.86149005
],
[
-0.31075095,
0.49626552,
-0.16757619
],
[
-0.4885894,
0.78591559,
-0.16157027
],
[
0.31898528,
-0.57638979,
1.7426318
],
[
-0.36331956,
-0.07697452,
-0.2346425
],
[
-0.17638057,
-1.27663802,
-0.25511355
],
[
-0.95591604,
-0.46226579,
1.24980819
],
[
0.86038721,
0.27707013,
-0.06142023
],
[
0.58093915,
-0.44008161,
-0.23107914
],
[
-0.74960739,
0.29613534,
-0.86340545
],
[
-0.75985353,
-0.55981379,
-0.6306393
],
[
-0.42465937,
-0.00183043,
0.69835978
],
[
-0.38572743,
0.32663106,
-0.19974412
],
[
0.64113326,
0.51959675,
0.42348361
],
[
0.26087359,
0.15897151,
-0.12934778
],
[
1.23206603,
-0.20641236,
-1.33946832
],
[
-1.10864404,
-0.33156798,
-0.23071677
],
[
0.54058173,
-0.68972602,
1.00843907
],
[
0.17045854,
-0.19060225,
0.73077366
],
[
-1.16347439,
-0.18354629,
-0.3319212
],
[
-1.1442475,
0.71351089,
-0.24818955
],
[
-0.15821404,
0.41706757,
1.08618133
],
[
0.15940503,
-0.63270588,
-0.57358342
],
[
-1.28734766,
-0.21823651,
-0.57140135
],
[
-0.03752109,
0.07814978,
0.80096075
],
[
-1.72495458,
-0.08050751,
0.71244204
],
[
-0.78620763,
-0.06146882,
1.35270937
],
[
-0.10659416,
0.83845305,
-1.44479301
],
[
0.01083913,
-0.68352966,
0.39335903
],
[
0.15494781,
0.27284713,
-0.70145938
],
[
-0.27127309,
-0.16674132,
-0.4281207
],
[
-0.33244933,
0.73498952,
-0.2943799
],
[
0.235799,
-0.50856858,
0.2580861
],
[
0.35835719,
-0.24318837,
0.65455709
],
[
-0.51929767,
1.68609412,
-0.31258656
],
[
-0.3978187,
1.06903127,
0.0904032
],
[
0.43994855,
0.408059,
-0.03144449
],
[
0.04633268,
-0.35189245,
0.70827103
],
[
0.37089462,
-0.00682352,
0.10075775
],
[
0.30449689,
-0.54924533,
-0.65118119
],
[
0.82528432,
0.33121012,
0.16093971
],
[
-0.12239057,
0.26362208,
-0.63581443
],
[
0.09895702,
0.22996696,
0.33159109
],
[
0.26850745,
-0.87353203,
-0.39406367
],
[
0.68181275,
-0.25043137,
-0.29185199
],
[
-0.1413311,
0.85364135,
1.02076528
],
[
0.07969033,
0.23202238,
-0.02346841
],
[
-0.24009409,
0.35943217,
0.66424669
],
[
0.58333621,
0.37678842,
0.08681841
],
[
0.60447975,
0.60830739,
-0.8003362
],
[
-0.36288805,
-0.23955586,
-0.38189859
],
[
1.96768804,
0.75044523,
-0.17882745
],
[
-0.96890714,
0.05259283,
0.37305763
],
[
-0.21294465,
-0.17889349,
-0.47043672
],
[
-0.00081305,
-0.22897181,
-0.40163885
],
[
-0.2342743,
0.74767023,
-0.30623273
],
[
0.50860166,
-0.51462386,
-0.12617771
],
[
-0.08613787,
0.00978916,
-0.76027976
],
[
0.38767688,
-0.33490807,
0.05773839
],
[
-1.35459829,
0.41463237,
-0.24381404
],
[
0.06313278,
-0.3506458,
-0.28904418
],
[
-0.51920398,
0.25664946,
-0.40323762
],
[
1.27082418,
-0.65794573,
-0.11886367
],
[
-0.81584747,
-0.41262893,
-0.3929185
],
[
-0.41175204,
-0.10653272,
1.00587941
],
[
1.42594793,
-0.1515496,
-0.02756003
],
[
-0.45289122,
0.56115084,
-0.53780829
],
[
-0.32766225,
0.6072425,
0.16477674
],
[
0.00998171,
-0.66691595,
-0.67052308
],
[
0.30505008,
-0.32630554,
0.28377264
],
[
-0.41794161,
0.33586915,
0.36866431
],
[
-0.05002293,
-0.57687021,
0.61821938
],
[
1.18929973,
-0.77263078,
-0.0213057
],
[
0.27253087,
0.25540754,
-0.43921212
],
[
-0.12027242,
-0.38345616,
-0.24234761
],
[
-0.06803289,
0.43773347,
0.03923192
],
[
-0.21848802,
-0.55770086,
-0.52637217
],
[
-0.48870109,
0.12462769,
0.16232475
],
[
0.15808795,
-0.08571888,
0.71298778
],
[
0.83188742,
-0.55190088,
-0.54989702
],
[
-0.74249668,
0.07683071,
0.20115624
],
[
1.07632636,
0.30116917,
0.4620911
],
[
-0.3179299,
-0.43346101,
0.84462697
],
[
0.27333617,
0.46390178,
0.39080847
],
[
-0.51674763,
0.17720379,
0.48533817
],
[
-0.2525962,
-0.12960065,
0.07263
],
[
0.02070599,
0.01115187,
0.06483005
],
[
0.80681625,
0.14974737,
0.61227471
],
[
0.08269264,
-1.32820966,
-0.12985161
],
[
0.94767173,
-0.0621918,
-0.5852014
],
[
0.85217786,
-0.61913694,
0.07981565
],
[
-0.53916688,
0.99091389,
0.05398513
],
[
0.46377232,
-0.43473246,
-0.68408491
]
] |
[
[
0.012378424258929245,
-0.004845608810671269,
0.008668379846327614
],
[
-0.004845608810671269,
0.016079690500749068,
0.008279558918651774
],
[
0.008668379846327614,
0.008279558918651774,
0.025090497063880265
]
] | true
| null | null | null | null | null | 2.759438
| 0.961172
| null |
CO_7895295965759786045846687
|
789529596575978604584668778656151027753949338297054149941747559281759484345355949939823894337378160228970485811303876714347172480322172545097830678237179
|
8405509815182451492681863777559600382941483085347467422321458744629939093541883611761403756452696619384029388266294173311038269157535017852093377428739335
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.10048428,
1.65059336,
9.00159534
],
[
1.10018054,
10.39119447,
6.55176864
],
[
1.84869544,
5.70436727,
4.04699431
],
[
2.27306496,
6.95835791,
0.88158999
],
[
10.88454998,
5.34333866,
10.27867152
],
[
9.19799685,
8.54563948,
4.99032231
],
[
7.63415182,
0.22890372,
7.71267546
],
[
5.85877501,
2.65011979,
6.22447037
],
[
9.67263287,
2.55118618,
0.27714461
],
[
9.87738279,
0.53702367,
5.24686969
],
[
1.4152387,
9.9599981,
9.75704936
],
[
5.85995181,
6.62422498,
4.51585532
],
[
4.45698618,
10.21845688,
6.1113337
],
[
6.29085361,
2.88905062,
9.94582698
],
[
5.21523667,
6.54882364,
9.35505105
],
[
10.86195001,
5.82961535,
7.1699247
],
[
7.27608181,
5.04786771,
1.21324742
],
[
4.06564422,
1.00797012,
3.05469715
],
[
8.17128969,
7.84032733,
8.16524107
],
[
10.19718882,
6.11823691,
2.14348877
],
[
2.41617158,
2.1576566,
5.8225269
],
[
4.20753167,
9.5503656,
0.24296483
],
[
0.4921114,
2.77490868,
3.34529946
],
[
9.21563582,
10.51364426,
10.856273
],
[
2.6884591,
7.49293021,
6.9114402
],
[
3.1828789,
1.19778372,
11.16057455
],
[
3.0095089,
4.13067868,
8.61187452
],
[
3.72749224,
4.198651,
0.69345588
],
[
7.21117424,
8.15721442,
0.28250904
],
[
7.5159948,
10.94741335,
2.28196274
],
[
3.26047953,
8.5880691,
3.75614184
],
[
8.53426823,
3.76837413,
4.79008688
],
[
0.90515013,
5.25738906,
8.77546611
],
[
7.4944231,
7.4998827,
5.10842223
],
[
5.92638524,
0.00960508,
6.66139599
],
[
10.68677974,
9.9759057,
5.50319976
],
[
3.69761191,
8.23770465,
1.76128512
],
[
0.15055274,
4.75868273,
3.12500563
],
[
10.03605032,
2.19653475,
4.11522948
],
[
3.47139238,
6.07555328,
8.15310282
],
[
9.72794748,
7.45852961,
6.65137749
],
[
7.98187353,
9.55006208,
7.23424064
],
[
1.06807361,
6.44786216,
6.03062549
],
[
8.15592319,
8.67093049,
9.96273283
],
[
9.50209548,
0.81264673,
7.22820278
],
[
1.46778244,
8.709597,
8.00422583
],
[
3.45532991,
6.00853536,
10.9729164
],
[
2.83233489,
0.14623992,
6.61345873
],
[
9.70829637,
4.6671932,
0.46823392
],
[
1.6814972,
3.84425086,
4.95793112
],
[
2.87807138,
3.22909894,
10.38278715
],
[
4.97780021,
1.60011749,
10.45257515
],
[
8.66764447,
0.71719866,
1.18279336
],
[
5.61619765,
4.02606251,
0.90853812
],
[
8.46417083,
9.4617684,
1.13718637
],
[
10.99854214,
9.67779858,
10.51096641
],
[
2.80683614,
5.20658701,
2.20902535
],
[
2.23345141,
8.65239364,
11.11624927
],
[
6.60984234,
4.39961356,
5.41088919
],
[
9.96094854,
7.51263162,
3.53330657
],
[
8.53771819,
10.5114137,
4.16876229
],
[
1.33342858,
0.87279395,
10.35917308
],
[
3.50407066,
10.69956197,
10.10795275
],
[
9.72741012,
6.30751111,
8.98449474
],
[
9.8811834,
4.45509698,
6.15773173
],
[
8.35072055,
6.85743314,
1.36981706
],
[
6.10925405,
9.75395628,
1.22358462
],
[
6.17904714,
6.17604028,
2.65559015
],
[
4.97041516,
8.55545597,
4.71579448
],
[
2.27748553,
8.92971001,
5.50855082
],
[
10.04780665,
0.96536942,
10.3210735
],
[
6.59788604,
6.2606846,
10.95626014
],
[
4.17859305,
8.74589235,
7.35143714
],
[
0.51279939,
11.08250782,
8.25024511
],
[
5.16820771,
4.44408896,
9.25396641
],
[
2.05712723,
1.68363452,
3.74213217
],
[
1.51379198,
2.64811412,
7.84900373
],
[
0.26842811,
6.48643067,
0.59664294
],
[
3.56085573,
11.17030267,
1.36730915
],
[
6.06859897,
0.87201063,
2.89718898
],
[
4.43591786,
1.97345872,
4.93531757
],
[
6.49777427,
6.87777365,
7.89300974
],
[
7.65256778,
0.00296268,
9.67788412
],
[
3.65733479,
6.4765845,
4.7583817
],
[
0.47750625,
0.90440612,
5.62445428
],
[
1.62899221,
7.43041159,
2.9440071
],
[
8.52039576,
4.46417943,
2.87907076
],
[
10.80168428,
3.34503968,
9.92601579
],
[
3.45977359,
2.38978562,
1.53519758
],
[
7.77684412,
3.25836906,
11.19171065
],
[
11.14915255,
2.38164251,
1.52787189
],
[
3.66218565,
10.66920319,
4.10138816
],
[
7.64328955,
2.06604494,
5.49753295
],
[
5.21373981,
8.3372666,
10.33847071
],
[
6.76874167,
2.15766125,
8.09214904
],
[
3.91463003,
3.24663493,
7.09687629
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4795"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1148226021424950736940533
|
11482260214249507369405331907565431429140210037537738986166996091818235741145265445804300045632551762367860915004163366259708587419872385108078360900995362
| 2025-04-16T15:09:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.806073
|
[
[
-0.59317402,
-0.9060547,
0.84819616
],
[
0.02553492,
1.02402467,
-0.37339021
],
[
0.93761652,
0.97981886,
0.08905865
],
[
0.01392634,
0.67648779,
0.30623033
],
[
0.22878978,
-0.92508058,
-0.10789673
],
[
0.62419724,
1.41678315,
0.08273671
],
[
-1.67406179,
-1.12640579,
2.23227608
],
[
-0.26074891,
1.14358892,
-0.33488061
],
[
0.36471002,
0.32046584,
0.5001169
],
[
0.53521849,
0.22334059,
0.70893469
],
[
-0.7791518,
-0.11638472,
-0.82340067
],
[
-2.84081556,
-0.99068436,
0.45188422
],
[
-0.98300145,
-0.84318751,
-0.16937466
],
[
-0.40701059,
-1.58679805,
-0.17524807
],
[
0.45770812,
1.13376218,
0.01824679
],
[
-0.12637089,
-0.04353783,
0.99223212
],
[
-0.50389305,
-1.33204738,
0.20059718
],
[
-0.33336234,
1.57063096,
-0.35867061
],
[
0.48188541,
0.12245598,
-0.73054231
],
[
-0.07400382,
0.5293584,
0.26444385
],
[
0.72864566,
-0.43951487,
-0.14378533
],
[
-0.02523754,
-1.04741971,
-0.15492843
],
[
0.07138674,
-1.85859408,
-0.02661742
],
[
0.27178537,
1.64350066,
-1.06316542
],
[
-0.17218191,
0.64053931,
0.10044537
],
[
-0.41375985,
0.05279982,
0.86877316
],
[
0.72065119,
-0.28271931,
0.35029687
],
[
1.55057912,
-1.13346474,
-0.22808501
],
[
-1.27550281,
0.65292198,
0.05497886
],
[
0.10200362,
0.88640456,
0.56985171
],
[
-0.72189089,
-1.15538259,
-1.24300804
],
[
-0.83123817,
-0.08549,
0.47192724
],
[
0.75032658,
-0.01824939,
-0.63381099
],
[
1.93954062,
0.7890863,
0.55773847
],
[
0.58542026,
1.48541965,
0.18030494
],
[
-0.95176325,
-0.29458655,
-0.34560612
],
[
-0.56973355,
-0.19876479,
1.18008112
],
[
-0.59091093,
-0.23685448,
-0.20479804
],
[
0.97379024,
0.53192434,
-0.46802448
],
[
0.61227649,
-1.27122618,
1.58605659
],
[
-0.34915909,
0.1266629,
-0.47566023
],
[
0.32044868,
-0.80645075,
0.14143914
],
[
0.39475689,
0.48534095,
-0.29944788
],
[
-0.1414396,
-0.17502623,
-0.04812455
],
[
1.60914975,
0.04297732,
-0.91430197
],
[
0.34433861,
-1.03553959,
0.31286325
],
[
-0.18022644,
0.66787346,
-0.56789579
],
[
-0.15315131,
-1.11362464,
1.05870311
],
[
0.13831292,
0.79978727,
0.70599796
],
[
-0.43539375,
-0.00982364,
-0.27724173
],
[
-0.00934093,
0.26147781,
-0.6817956
],
[
-0.13235156,
0.67980966,
-0.08250892
],
[
-0.29819882,
-0.23763515,
0.21996545
],
[
-0.81283515,
0.55517468,
0.05560698
],
[
0.46287042,
0.12190007,
0.22384856
],
[
-0.07171248,
-0.11252709,
0.25696756
],
[
-0.31260275,
-0.22565316,
0.11253596
],
[
-0.3406217,
0.08333282,
-0.68444765
],
[
0.19313002,
0.50048785,
-0.50090491
],
[
0.29064533,
-0.76034634,
-0.56310314
],
[
-0.12243252,
-0.48998162,
0.62683829
],
[
-0.42402246,
-0.51373539,
-0.19620286
],
[
0.10669126,
0.98069329,
-0.17007721
],
[
-0.41988275,
0.05421247,
-0.19285187
],
[
-0.33915674,
-0.28284997,
-0.40673965
],
[
0.86208258,
-0.75560432,
0.15938456
],
[
0.09124879,
0.37857579,
-0.23347142
],
[
0.17165764,
-0.50141132,
-0.73021323
],
[
0.5377287,
0.04645178,
0.58919034
],
[
-0.40507075,
-0.34986287,
-0.62706984
],
[
0.248486,
-1.40411593,
-0.48305755
],
[
0.14649377,
0.46002091,
-0.64578636
],
[
-0.01814562,
0.1389249,
-0.16610552
],
[
0.53691451,
0.64214536,
-0.18542163
],
[
-0.01036185,
0.18859482,
-0.1316743
],
[
-0.45608824,
0.60961144,
0.38955368
],
[
0.2869812,
0.73664585,
0.17625769
],
[
0.30365969,
-0.35668754,
0.1228637
],
[
0.49424164,
0.31241338,
0.63396962
],
[
-0.77427469,
-0.6743189,
-0.11769903
],
[
-0.57791208,
-0.80687362,
-1.10049843
],
[
-0.33224854,
-0.20738859,
0.75822272
],
[
0.67404815,
-0.35752209,
-0.7242608
],
[
-0.32430236,
0.27623572,
0.18669992
],
[
-1.18521611,
-0.1302043,
-0.14826719
],
[
0.94289975,
0.40681028,
0.47224607
],
[
0.5535802,
0.58034007,
-0.40072674
],
[
0.40370361,
1.00473964,
-0.32314333
],
[
0.3952006,
-0.13992046,
-0.28906217
],
[
-0.5207212,
-0.11915014,
0.11389582
],
[
0.25258579,
0.27773589,
-0.21333528
],
[
0.53322148,
1.03342652,
-0.6353779
],
[
0.09949541,
-0.50581293,
0.54591267
],
[
-0.08018,
-0.46204844,
-0.33843857
],
[
0.46407466,
-0.26696241,
0.04897651
],
[
-0.3146423,
0.51852474,
0.68157712
]
] |
[
[
0.02025358323091566,
-0.008741519111049558,
0.0021302426122631886
],
[
-0.008741519111049558,
0.012931269150373063,
0.009992538227156235
],
[
0.0021302426122631886,
0.009992538227156235,
0.024199723442874996
]
] | true
| null | null | null | null | null | 3.042349
| 1.027138
| null |
CO_7931317421776370223266225
|
7931317421776370223266225723490809715652434876365235949846294926415267954206594655302337571868448319421882123160186724039610579236186468432404159061906064
|
3275323576314720005216848053409917542240172991666610768670286079755045089273243700842346968385378638126374505514608611523194154305485781167022208583574395
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15275317,
1.65834595,
8.80946088
],
[
1.12660524,
10.43786735,
6.49476571
],
[
1.80429912,
5.67976243,
4.15895543
],
[
2.16290094,
6.98088367,
1.02169009
],
[
10.66619588,
5.39236084,
10.33092001
],
[
9.10783809,
8.56894651,
5.05233416
],
[
7.64358435,
0.31402355,
7.7592389
],
[
5.89496862,
2.45754857,
6.12997614
],
[
9.61873321,
2.43800816,
0.22535134
],
[
9.7178823,
0.59117224,
5.25042433
],
[
1.48617925,
10.06692198,
9.827407
],
[
6.02174233,
6.42339316,
4.57668617
],
[
4.60453364,
10.22576909,
5.92481802
],
[
6.22050718,
3.04271106,
9.987205
],
[
5.13129048,
6.4390821,
9.46711232
],
[
10.84823627,
5.94997676,
7.17441291
],
[
7.3047049,
5.07318891,
1.23565512
],
[
4.02276584,
0.86702109,
2.98322593
],
[
8.22531454,
7.90900344,
8.20244279
],
[
10.07515143,
6.09179023,
2.22667464
],
[
2.47326561,
2.11161195,
5.82309882
],
[
4.21481668,
9.49302584,
0.31509125
],
[
0.50928406,
2.88616736,
3.37127416
],
[
9.21122761,
10.50707958,
10.86576728
],
[
2.77400956,
7.63815772,
6.89252042
],
[
3.37917459,
1.19232095,
10.96022299
],
[
2.85015015,
4.15015633,
8.49986571
],
[
3.65780383,
4.19220755,
0.80489086
],
[
7.22703119,
8.11374112,
0.28131038
],
[
7.47364346,
10.88815323,
2.21627037
],
[
3.42984397,
8.48196513,
3.73094209
],
[
8.60797897,
3.79859832,
4.86122978
],
[
0.71919311,
5.36479411,
8.83210718
],
[
7.51673054,
7.39173386,
5.11207477
],
[
5.99354772,
0.09156158,
6.4878804
],
[
10.72207503,
10.10575334,
5.53245221
],
[
3.81402192,
8.0815524,
1.74398047
],
[
0.08565027,
4.922201,
3.27609732
],
[
10.08701619,
2.33685702,
4.3361504
],
[
3.42758645,
6.15375426,
8.00352102
],
[
9.8098164,
7.63664545,
6.77653595
],
[
8.04377582,
9.68913481,
7.15352201
],
[
1.13236406,
6.33138225,
6.06776501
],
[
8.37967549,
8.66717565,
10.02511152
],
[
9.30365941,
1.08854917,
7.17576078
],
[
1.66141512,
8.99622298,
7.98872077
],
[
3.43598912,
5.92369764,
11.08696849
],
[
3.03533699,
0.17479741,
6.30112782
],
[
9.50659025,
4.72799777,
0.62929188
],
[
1.86861222,
3.81345057,
4.86586255
],
[
2.89821962,
3.26674715,
10.40172166
],
[
5.24834264,
1.42043421,
10.45876935
],
[
8.66902826,
0.7097386,
1.03832923
],
[
5.66620685,
3.86971822,
0.72373286
],
[
8.52596866,
9.47446089,
1.10416412
],
[
11.06596645,
9.86526549,
10.69722967
],
[
2.70393833,
5.1827374,
2.23954286
],
[
2.2577397,
8.63996297,
11.21283063
],
[
6.60310137,
4.37063347,
5.49620592
],
[
9.9252796,
7.56401974,
3.6633782
],
[
8.58873607,
10.6359053,
3.97080217
],
[
1.5400592,
0.95126945,
10.0853887
],
[
3.47824336,
10.54918404,
10.06554703
],
[
9.60141157,
6.32597488,
8.95700811
],
[
9.82824176,
4.62057482,
6.2349936
],
[
8.26033521,
6.90988431,
1.48236222
],
[
6.076023,
9.53521301,
1.361481
],
[
6.12012237,
5.95468147,
2.75544473
],
[
5.2271037,
8.45782684,
4.49713981
],
[
2.33908486,
9.03741462,
5.45051905
],
[
10.01369031,
1.09733603,
10.18479214
],
[
6.5998482,
6.11214626,
10.99125577
],
[
4.39308853,
8.73472583,
7.20644336
],
[
0.27743567,
11.00684795,
8.26702859
],
[
4.97094379,
4.43938742,
9.27455583
],
[
2.07873653,
1.52207875,
3.65562301
],
[
1.49208807,
2.75859072,
7.7361018
],
[
0.102671,
6.50569612,
0.59651209
],
[
3.47474298,
11.14687622,
1.22026109
],
[
6.05501994,
0.85774786,
2.69936878
],
[
4.45187995,
2.00465384,
4.85027082
],
[
6.57100373,
6.89483221,
8.10498259
],
[
7.65499139,
11.25625,
9.66982609
],
[
3.63572299,
6.53337761,
4.80040652
],
[
0.64078956,
1.04438216,
5.89253571
],
[
1.4996502,
7.36063935,
2.95891124
],
[
8.52210007,
4.62223278,
3.06965579
],
[
10.78134513,
3.34525211,
10.05543484
],
[
3.37720586,
2.29933762,
1.46856962
],
[
7.91056975,
3.31927582,
10.92501313
],
[
11.0361601,
2.43206241,
1.6835355
],
[
3.79389191,
10.4319727,
3.95871943
],
[
7.70200643,
2.02990118,
5.1893738
],
[
5.38394763,
8.27676419,
10.47763883
],
[
6.60210799,
2.28500291,
8.05807541
],
[
3.92417348,
3.13499002,
7.0458634
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5495"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1148496744132109453644998
|
11484967441321094536449986642816192760363024500139935212262429534377202759335942718776881157301880751743590590818493292089948550438886399142712545960485189
| 2025-04-16T21:13:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.334904
|
[
[
-1.12631913,
1.60906362,
-1.06095097
],
[
-1.26053217,
1.02820868,
0.37222667
],
[
0.27414626,
-0.57144432,
-1.30812213
],
[
-1.41459228,
-0.44266856,
-0.87212117
],
[
-0.06161796,
0.34765968,
0.67599016
],
[
-0.39974183,
0.33044153,
-2.25229473
],
[
0.53651554,
1.2564624,
-0.19708667
],
[
0.59248551,
-0.76479101,
-0.1251677
],
[
0.10671614,
-2.12310242,
0.40228366
],
[
1.19697491,
-0.11792388,
0.61130051
],
[
-0.11148052,
-0.01068263,
-0.94025072
],
[
0.29674018,
-0.93800073,
-0.39279026
],
[
0.59937438,
1.88344872,
1.30827362
],
[
-0.48632159,
0.74016653,
-0.7712326
],
[
-0.06139734,
0.41578711,
0.02167108
],
[
0.23099205,
0.5456626,
1.04756582
],
[
-0.47617897,
-0.46943291,
0.15822518
],
[
-0.64777332,
0.63241668,
0.13582222
],
[
-0.10557228,
0.90520068,
0.64185768
],
[
0.31286675,
0.28841067,
-0.00919217
],
[
-0.37313593,
-0.04245821,
0.14016735
],
[
1.378949,
-0.43402376,
-0.12425736
],
[
-0.16315349,
-0.82228113,
-0.69227439
],
[
-0.11570197,
-0.05005557,
0.1054753
],
[
-0.05018209,
-0.34927811,
0.64471818
],
[
0.52107973,
1.43359117,
0.85316863
],
[
0.17442437,
-0.85224556,
0.70000487
],
[
-0.34959973,
-1.29136495,
0.09418874
],
[
-1.6062257,
-0.6131853,
-0.09106125
],
[
-0.54600016,
-0.72291338,
-1.06095472
],
[
0.72688424,
0.70442495,
0.07757944
],
[
-1.48445379,
1.20154652,
-0.1437387
],
[
0.90244257,
-0.05313103,
-1.6356003
],
[
0.39723092,
0.20883409,
0.49155865
],
[
-0.77036735,
-1.03103392,
-0.42896134
],
[
0.28394813,
-1.11893588,
0.04297885
],
[
0.858654,
0.86139523,
-0.38724924
],
[
-0.31040662,
0.24894771,
0.12863343
],
[
-0.63887748,
0.84009978,
0.20243045
],
[
-0.08652467,
0.44081209,
-0.47919148
],
[
-0.19476139,
-1.11085683,
0.94881728
],
[
-0.0494936,
-1.06403883,
-0.246563
],
[
-0.24528935,
-0.01435071,
0.678969
],
[
0.8605074,
0.09613371,
-0.98871185
],
[
0.22222247,
0.11356786,
0.32494541
],
[
-1.12205406,
-0.08539354,
-0.91672563
],
[
0.55191958,
0.20021919,
-0.06591876
],
[
-0.33197021,
-0.89734804,
-0.68123599
],
[
0.35926823,
0.91245348,
0.54614183
],
[
0.02406689,
0.13236796,
0.00373561
],
[
0.27282856,
0.0234298,
-0.2834904
],
[
-0.46884021,
-0.01289063,
0.10861696
],
[
-0.21975458,
-0.30227666,
-0.06676065
],
[
-0.16534295,
-0.36594323,
0.20881493
],
[
0.21176946,
0.89743007,
0.5772952
],
[
-0.673292,
0.50508139,
0.37503811
],
[
0.44835729,
0.05536216,
-1.08285598
],
[
0.3376459,
-0.36177689,
-0.42858168
],
[
1.63895847,
0.78060441,
-0.71346738
],
[
0.23246475,
0.87758374,
0.41224178
],
[
0.0514959,
-0.21619118,
0.04129998
],
[
0.05547942,
-0.65608804,
-0.34185074
],
[
-0.83253559,
0.52612951,
-0.30872187
],
[
-0.47801111,
0.25898634,
-0.35790614
],
[
0.21702306,
-0.12483664,
-0.18453142
],
[
0.11435876,
0.1795464,
-0.00109709
],
[
0.69067238,
1.26526062,
0.92484086
],
[
0.36995066,
0.14728247,
0.13984627
],
[
0.02141813,
0.16845323,
-0.24110393
],
[
0.22323764,
-0.21406836,
0.59500084
],
[
-0.00129366,
-0.53511387,
-0.38595697
],
[
0.5190819,
0.52465481,
-0.13839077
],
[
-0.1074635,
-0.69262927,
-0.0091976
],
[
0.31406033,
-1.98724119,
-0.15201543
],
[
-0.38446922,
0.91619053,
0.33110767
],
[
0.93809659,
-0.69465691,
0.96298898
],
[
0.77478394,
0.45667903,
0.1456541
],
[
-0.27556889,
-0.60981888,
0.1516399
],
[
0.09450731,
-0.22293602,
1.07669084
],
[
1.53164402,
-0.26153908,
0.06083638
],
[
-0.77174799,
-0.18697527,
-0.42985405
],
[
-0.02854761,
0.02328092,
0.50678059
],
[
-0.16651172,
-1.57620374,
0.51533985
],
[
-0.48348212,
0.56447892,
0.89168256
],
[
1.17643063,
-0.33002738,
-0.24053329
],
[
-0.82715799,
-0.26620361,
0.77048219
],
[
0.05511669,
-0.4692727,
1.21168241
],
[
0.16744441,
0.41255599,
0.42493179
],
[
0.17008807,
-0.40377819,
0.39530257
],
[
0.06495426,
0.58594891,
0.80433782
],
[
-0.27716275,
0.23602531,
0.10634961
],
[
-0.25700198,
-0.11384443,
-1.09202268
],
[
-0.1080919,
-0.11239491,
-0.56876997
],
[
-0.19534669,
-0.66037765,
-0.52027171
],
[
0.3317181,
0.05129377,
0.5888664
],
[
-1.27232278,
0.44744765,
-0.34364252
]
] |
[
[
0.039405494993726475,
0.0007125956371963059,
0.0013441003145612746
],
[
0.0007125956371963059,
0.026323281923151132,
0.009743835946254747
],
[
0.0013441003145612746,
0.009743835946254747,
0.023606155875071425
]
] | true
| null | null | null | null | null | 2.370276
| 1.034133
| null |
CO_1201752093751946960525947
|
12017520937519469605259470010049502130835411296212625922797226931483416637050266572111812152112185700108654289966286487221431571900133941591837392555203398
|
3468305718583873372161304646035869246916931549354414385171980072043423076390240006598469711550717485247412575553430362624870518273771871005204399765970753
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30815487,
1.38949887,
8.35514655
],
[
1.22529243,
10.32626753,
6.40929138
],
[
1.97058566,
5.64181286,
4.15531162
],
[
2.253652,
7.17044009,
0.94653324
],
[
11.20118125,
5.05003777,
10.18505691
],
[
9.28773629,
8.43165411,
4.92737102
],
[
7.75125066,
0.35917804,
8.2333668
],
[
5.67333473,
2.59378099,
6.63955182
],
[
9.6104683,
2.4913495,
11.21964808
],
[
9.81255804,
0.60252978,
5.07616994
],
[
1.44547705,
9.77921392,
9.75596534
],
[
5.79547386,
6.58816018,
4.44593239
],
[
4.65493021,
10.66773601,
5.92977073
],
[
5.82177065,
2.4791734,
10.41390478
],
[
5.19548757,
6.38118095,
9.72402383
],
[
10.83108469,
5.95246292,
6.92495579
],
[
7.23413029,
4.78889014,
1.28134539
],
[
4.07533779,
1.14772829,
3.04170103
],
[
8.43287679,
7.72676716,
8.49086121
],
[
10.18005107,
5.76368178,
2.09807778
],
[
2.4442308,
2.11844265,
5.95712435
],
[
4.70144878,
10.25503831,
0.11340767
],
[
0.90600789,
2.6685081,
2.92895794
],
[
9.34089885,
10.38402491,
11.07779949
],
[
3.04818142,
7.61639445,
6.64094433
],
[
2.26042753,
1.24991064,
0.09772418
],
[
2.71630419,
4.34080095,
8.57975162
],
[
3.53940209,
4.296458,
0.61337363
],
[
7.25894439,
8.10137333,
0.64107019
],
[
7.59615613,
11.10922506,
2.38926197
],
[
3.30701113,
8.78055307,
3.36603288
],
[
8.34877164,
3.91081186,
4.71582598
],
[
0.78611904,
5.27438962,
8.3966535
],
[
7.43996456,
7.6341014,
4.88574999
],
[
6.25485736,
0.4435679,
6.75422206
],
[
10.70050051,
10.06591445,
5.40701935
],
[
3.19020754,
8.88701766,
1.40402267
],
[
0.28021606,
4.63826523,
3.11480167
],
[
10.86574088,
1.38311251,
3.62256156
],
[
3.52298886,
6.21650003,
8.15328318
],
[
9.75508062,
7.76127799,
6.71768834
],
[
8.13028873,
9.79950662,
8.28180833
],
[
1.17947539,
6.54770904,
5.86706677
],
[
8.38960606,
8.50017648,
10.43049657
],
[
9.30465007,
0.88904212,
7.1629653
],
[
2.24649546,
8.97705689,
7.91100526
],
[
3.67230475,
6.21928824,
11.23195287
],
[
3.0086508,
0.18331418,
6.73130204
],
[
9.79032493,
4.42927954,
0.27726471
],
[
1.97459258,
3.77905631,
4.92021652
],
[
1.84728547,
4.32878177,
10.49858083
],
[
3.70499481,
2.36974739,
10.65588168
],
[
8.905943,
0.6942315,
1.13851408
],
[
5.4595376,
3.79468645,
0.83613663
],
[
8.62557195,
9.42440841,
1.40436528
],
[
11.16569392,
9.94253088,
10.94246641
],
[
2.81407845,
5.24491126,
2.2822104
],
[
1.64942404,
8.08593999,
10.63412622
],
[
6.45254523,
4.10281376,
5.6599313
],
[
9.99848255,
7.01944402,
3.72019873
],
[
8.46485015,
10.57268131,
4.12668886
],
[
0.96945497,
1.02209546,
9.99987449
],
[
3.07477856,
10.6976509,
10.36695648
],
[
9.92882031,
6.28260037,
8.91431123
],
[
9.63935503,
4.72274505,
5.99502895
],
[
8.35720831,
6.5633445,
1.46585936
],
[
6.1771704,
9.70180737,
1.46694134
],
[
6.29483742,
5.32302648,
3.03739081
],
[
5.03752111,
7.91274492,
3.3091003
],
[
2.24930995,
9.07317703,
5.16963421
],
[
9.11498556,
0.78757318,
9.8962841
],
[
6.46798367,
6.08834899,
11.23914884
],
[
4.69814723,
8.77260233,
6.38641679
],
[
0.32339207,
10.75747263,
8.19526415
],
[
4.7997758,
4.35963939,
9.5562479
],
[
2.15423938,
1.4174849,
3.93031715
],
[
1.43910735,
2.72654464,
7.74016605
],
[
0.24933453,
6.3021724,
0.64291442
],
[
3.54582889,
0.19215723,
1.32887138
],
[
5.97097676,
1.01495512,
2.58388678
],
[
4.55553152,
1.74119952,
5.14573067
],
[
6.72438954,
6.85040179,
8.36603629
],
[
5.846765,
0.52483523,
10.56509289
],
[
3.78580941,
6.27234826,
5.00719416
],
[
0.41600446,
1.02830247,
6.20484793
],
[
1.88735945,
7.44148045,
2.98628264
],
[
8.76646863,
4.25780497,
2.67146138
],
[
10.50917135,
3.08827681,
9.49820877
],
[
2.80096483,
2.64715575,
1.77318035
],
[
7.65916033,
3.00517376,
11.13246854
],
[
0.37877137,
2.10167684,
1.01142178
],
[
4.20706886,
10.62358804,
4.03511289
],
[
8.3843973,
2.07629048,
5.03121723
],
[
5.47125723,
8.51688202,
10.68007242
],
[
6.54471611,
2.26646199,
8.46870604
],
[
3.93113934,
3.12414153,
7.32061963
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_463"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1148350570640464152300951
|
11483505706404641523009518010213830121560232390790581227945438180534068048871307693723068627716290208419887206384257709179746506785759705077656057806405714
| 2025-04-16T17:43:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.463094
|
[
[
0.78041772,
-0.65419293,
-0.15177568
],
[
-1.93547273,
1.0663143,
-0.51266835
],
[
-0.46996543,
-0.31831186,
0.92957781
],
[
-0.03633853,
-1.54726583,
-0.26623309
],
[
0.31964173,
-0.1803449,
0.14037972
],
[
0.7870861,
1.06083676,
0.19726355
],
[
-0.59649363,
0.88347434,
-1.65453952
],
[
-0.39850133,
-0.31872011,
-0.18245281
],
[
0.38779976,
-0.49188353,
0.35353628
],
[
-0.10321946,
-0.70930704,
1.02647126
],
[
-1.58603138,
0.02004954,
-0.87470964
],
[
0.55430579,
-0.93946141,
0.26471268
],
[
1.54229933,
0.5092829,
-1.0980742
],
[
-0.36632282,
0.522666,
1.12021789
],
[
0.90527618,
-0.91827466,
1.4932585
],
[
0.65842784,
0.99598571,
-1.20091152
],
[
-0.61156504,
-0.21955544,
-0.98547731
],
[
-1.11392322,
-0.49175385,
0.1659274
],
[
1.60828723,
0.59377173,
0.87195373
],
[
-0.06211497,
0.52127258,
0.62508661
],
[
0.33647099,
0.37326739,
-0.08432388
],
[
0.11375362,
-0.19656223,
0.00153246
],
[
1.51400487,
0.40224362,
-0.80868185
],
[
1.67720844,
-0.12386601,
1.44981685
],
[
-0.72483795,
-1.03501687,
0.46577703
],
[
-0.31958574,
0.98837902,
-0.11065784
],
[
-0.89404358,
0.19836199,
0.06877084
],
[
0.81780283,
1.37608639,
0.2373481
],
[
0.08802166,
0.76733586,
-1.58227128
],
[
0.05203164,
-0.51370506,
0.6678724
],
[
1.31254,
-0.35452187,
1.17523981
],
[
-0.66295439,
1.3838454,
0.08188942
],
[
0.39959366,
0.35955218,
0.55281157
],
[
-0.78141708,
-0.89199849,
-0.22550386
],
[
-0.73492011,
-1.06516178,
-0.10599828
],
[
0.96713149,
1.02590815,
0.28076528
],
[
-0.06149178,
-0.00464583,
-0.11124998
],
[
-0.34103215,
-0.09741422,
0.66777548
],
[
-0.37658662,
-0.67238782,
-0.07406175
],
[
-0.12578264,
0.65572665,
-0.61441037
],
[
0.86282054,
-0.31556936,
-0.01651149
],
[
-0.56453584,
-0.56774442,
0.08887169
],
[
-0.51809358,
0.31642787,
0.65513918
],
[
-0.51322823,
-0.40278821,
-0.55391996
],
[
0.54680935,
0.25078136,
-0.01451601
],
[
0.76966696,
-0.72149053,
-0.6368929
],
[
0.06852937,
0.88479297,
-0.31001621
],
[
-0.53188743,
0.55874374,
-0.21710867
],
[
0.35052104,
-0.26479884,
-0.27901239
],
[
0.74178268,
-0.10720268,
0.35968271
],
[
0.10460886,
-0.34446197,
-0.53878255
],
[
0.37857337,
0.32269945,
-0.63930335
],
[
0.19772481,
0.59982018,
-0.75174662
],
[
-0.57413291,
-0.12681001,
0.42416943
],
[
-0.71540731,
-0.14890054,
-0.2347428
],
[
-0.71268721,
-0.27029424,
-0.07352217
],
[
0.11377612,
0.0961491,
0.85993741
],
[
0.30115236,
0.62683496,
0.18257817
],
[
0.37838485,
-0.6584614,
0.1828593
],
[
0.18557661,
-1.00721839,
-1.365478
],
[
-0.12381228,
0.13718203,
0.5161612
],
[
1.31371202,
0.31684987,
0.58097009
],
[
1.2517487,
0.14680123,
0.0390795
],
[
-0.89582782,
0.67009824,
-0.95226122
],
[
-0.5246796,
-0.57125881,
0.07365006
],
[
1.17730067,
-1.1597696,
1.75377711
],
[
-0.71164156,
-0.11504672,
-0.39004115
],
[
0.19137381,
0.07179661,
-0.05103532
],
[
-1.98374963,
0.73077128,
-0.31412166
],
[
0.98382329,
-0.90375468,
-0.18390515
],
[
-0.23884006,
0.06992167,
0.46138117
],
[
-0.62343421,
0.82588489,
-0.50669039
],
[
-0.36910713,
0.18636441,
-0.45397145
],
[
-0.09035403,
-0.16542971,
-0.04084317
],
[
-0.02351833,
-0.06008269,
0.61086682
],
[
-0.46271493,
-0.23790674,
0.17034735
],
[
-0.01082171,
-0.51905523,
-0.62592609
],
[
-0.03204412,
0.54476495,
0.65395323
],
[
0.48561712,
0.23495229,
0.07056918
],
[
1.30171581,
0.24133946,
-0.46454429
],
[
-0.37917475,
0.09159643,
0.35973377
],
[
-1.1650707,
-0.28015322,
-0.0110093
],
[
-1.43387807,
-0.05776618,
0.74038341
],
[
0.55335627,
0.56026165,
-0.24003508
],
[
-0.57322168,
-0.39511917,
0.25925311
],
[
0.75291385,
0.51962205,
-0.7484898
],
[
0.54882319,
0.16103694,
0.37839299
],
[
0.13456918,
-0.54085644,
-0.05108365
],
[
-0.06317374,
-0.4698528,
0.09904893
],
[
-1.02829512,
-0.41629121,
-0.85583597
],
[
-0.44804101,
0.07769681,
-0.19205373
],
[
-0.18694744,
0.0494547,
0.37315871
],
[
-0.75928533,
0.39871992,
-0.15762338
],
[
-0.30144106,
-0.2584017,
-0.21872632
],
[
0.06358172,
0.00484399,
0.78598367
],
[
0.34893439,
-0.48497918,
-0.78631842
]
] |
[
[
0.020636565457740074,
-0.005256728035261567,
0.00823267840683748
],
[
-0.005256728035261567,
0.01671920021940193,
0.0068925059987993064
],
[
0.00823267840683748,
0.0068925059987993064,
0.023343138842785945
]
] | true
| null | null | null | null | null | 2.409738
| 1.043337
| null |
CO_5000098384656043214030654
|
5000098384656043214030654952509239269427274503379485973848633379163772948978252244323389944033776979697426054768756147619409089256804715240436699937086061
|
9491234928478760929124889634104057032745435353191154556385614782679495664524589649674373291332429784723402719860740482829493160480443151108517231275110579
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03829536,
1.67249599,
8.87603955
],
[
1.08790316,
10.35828609,
6.54159403
],
[
1.90144922,
5.64343853,
4.03927197
],
[
2.26907685,
7.0411136,
1.0049313
],
[
10.89307818,
5.32353676,
10.27425005
],
[
9.11728365,
8.5430807,
4.96617405
],
[
7.68206959,
0.22497078,
7.74478353
],
[
5.8884658,
2.60511632,
6.15470379
],
[
9.68421836,
2.50736393,
0.27421989
],
[
9.81678668,
0.58488049,
5.22452792
],
[
1.44907679,
10.02154804,
9.83392659
],
[
5.83616111,
6.64528559,
4.51402311
],
[
4.44887626,
10.25622292,
6.12656107
],
[
6.28539152,
2.8878566,
9.91576696
],
[
5.17270531,
6.5585589,
9.38611181
],
[
10.83201349,
5.82534105,
7.17532539
],
[
7.33110717,
5.04605486,
1.24750606
],
[
4.02448464,
1.01153122,
3.02446629
],
[
8.22805267,
7.8921513,
8.132654
],
[
10.20834027,
6.10133911,
2.0914373
],
[
2.43064202,
2.10038617,
5.84606778
],
[
4.22258864,
9.5231016,
0.30567288
],
[
0.45174365,
2.79835643,
3.37796313
],
[
9.20371113,
10.53033099,
10.81345183
],
[
2.69955391,
7.59095632,
6.96447644
],
[
3.13715317,
1.13563569,
11.10700934
],
[
3.00197384,
4.10483099,
8.59329803
],
[
3.70766587,
4.11053632,
0.71234032
],
[
7.23012575,
8.13569077,
0.37252448
],
[
7.53360817,
10.97399474,
2.25452744
],
[
3.22726321,
8.62767449,
3.71827916
],
[
8.57022811,
3.70988363,
4.78263328
],
[
0.83172954,
5.18309349,
8.61806431
],
[
7.45379987,
7.58015461,
5.16219625
],
[
5.89227286,
0.30637984,
6.61283606
],
[
10.57053345,
9.93710538,
5.60903046
],
[
3.76013676,
8.23156744,
1.83235528
],
[
0.20639904,
4.84349484,
2.96110974
],
[
10.09027751,
2.38884448,
4.26607157
],
[
3.46461436,
6.12154423,
8.24131153
],
[
9.62408144,
7.46744257,
6.72586782
],
[
8.11318484,
9.66971075,
7.20804309
],
[
1.18648645,
6.35637252,
6.00737997
],
[
8.40020293,
8.69412956,
10.05551766
],
[
9.47607785,
0.90384157,
7.17104248
],
[
1.46085793,
8.82444523,
8.07133813
],
[
3.41043747,
5.89779693,
11.07107755
],
[
2.93609726,
0.06028703,
6.68627421
],
[
9.65972273,
4.76675084,
0.61628804
],
[
1.55005526,
3.80421177,
4.9436943
],
[
2.77308031,
3.26051862,
10.45147516
],
[
5.01345975,
1.54518832,
10.54643629
],
[
8.66727206,
0.80194993,
1.16492598
],
[
5.66307321,
3.99936386,
0.63768481
],
[
8.64699874,
9.5517333,
1.16512719
],
[
11.11866416,
9.91294704,
10.81502868
],
[
2.75005731,
5.18709769,
2.14732915
],
[
2.33317004,
8.49013408,
10.98337686
],
[
6.54239276,
4.41347481,
5.31975824
],
[
9.99497548,
7.44167566,
3.70092592
],
[
8.64705108,
10.57897544,
3.95787164
],
[
1.26558428,
0.87618138,
10.2412686
],
[
3.33648394,
10.66128542,
10.13785982
],
[
9.76802339,
6.21671824,
9.00574365
],
[
9.84649639,
4.62502246,
6.02429907
],
[
8.42112544,
6.89281249,
1.24517319
],
[
6.14007541,
9.6823815,
1.28178373
],
[
6.11407149,
6.1043232,
2.68397736
],
[
5.17862885,
8.53755108,
4.60222649
],
[
2.19280347,
9.02284176,
5.50613412
],
[
9.98786687,
1.06178684,
10.2086788
],
[
6.70556991,
6.15794869,
10.93603916
],
[
4.33618495,
8.70163709,
7.365422
],
[
0.43074942,
11.0913076,
8.25224659
],
[
5.11010444,
4.39675965,
9.20951299
],
[
2.14194251,
1.69588279,
3.74012888
],
[
1.55177758,
2.71769886,
7.86190593
],
[
0.33457116,
6.40759308,
0.52113998
],
[
3.35672747,
11.09521743,
1.3354151
],
[
5.9082549,
0.63046675,
2.87068326
],
[
4.42646868,
1.96822197,
4.86648103
],
[
6.6552139,
6.829649,
8.10717667
],
[
7.8555317,
11.31767351,
9.5790697
],
[
3.59081956,
6.52112923,
4.86061198
],
[
0.59718359,
0.92601917,
5.64067038
],
[
1.54448532,
7.41471427,
3.09908702
],
[
8.47382372,
4.50048667,
2.93021824
],
[
10.70735704,
3.38327838,
9.95912368
],
[
3.4647544,
2.30580102,
1.50969011
],
[
7.87674368,
3.28789682,
11.18722777
],
[
11.26016198,
2.37164996,
1.55483962
],
[
3.704002,
10.54915946,
4.04488939
],
[
7.84553813,
1.92847281,
5.38571583
],
[
5.38987072,
8.32144239,
10.4678143
],
[
6.77844135,
2.32706806,
8.00294842
],
[
3.94915706,
3.20172414,
7.07965288
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4834"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1148335347165485593074817
|
11483353471654855930748173873741112673031746507485813438979686151637770253188153504684182046508065790556119838305620542239290389802359703223324198223052594
| 2025-04-16T17:28:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.037871
|
[
[
0.84597835,
0.59711129,
-0.81001028
],
[
-0.48650325,
1.60631719,
0.5480126
],
[
-0.38626684,
-1.23828684,
1.03107737
],
[
-0.19299696,
0.35044425,
1.05372185
],
[
0.10890302,
-0.17282093,
-0.5664079
],
[
-0.90571664,
1.23236411,
-0.35374693
],
[
-0.94127055,
2.21655199,
0.38050293
],
[
-0.25655806,
-0.91917934,
-0.0594755
],
[
0.15166779,
0.39105853,
0.22745531
],
[
0.00731374,
0.73338506,
0.98740192
],
[
0.63336644,
-1.02222897,
1.37216101
],
[
0.23752179,
-0.03221529,
-0.77306362
],
[
-0.4672475,
0.7630505,
-0.60890764
],
[
0.48641742,
0.52855168,
-0.51657925
],
[
0.95132783,
-0.40745646,
-0.14582876
],
[
-0.97965763,
-2.20308282,
0.92339674
],
[
0.06305195,
-0.06229552,
0.74028967
],
[
0.22137718,
0.03269779,
1.14402282
],
[
-2.02092833,
-0.76920081,
0.461036
],
[
-0.72760335,
0.1784316,
0.51907627
],
[
-0.63144614,
0.34610311,
-0.24415266
],
[
1.30607589,
-0.3975924,
0.96871517
],
[
0.41336377,
-0.11028885,
0.08774619
],
[
-0.1095339,
-1.12744553,
-0.36206078
],
[
-0.06640078,
0.52893378,
0.52885711
],
[
-1.80819348,
0.78635426,
0.03767361
],
[
-0.49151439,
-0.79475054,
0.81792051
],
[
-0.22458808,
-0.6012339,
-0.94092393
],
[
-0.46327749,
-0.31783234,
0.58114621
],
[
-0.69302841,
-0.46284757,
-0.7090326
],
[
1.70480268,
0.98449694,
-0.76056428
],
[
0.92498792,
0.15897957,
1.0704603
],
[
0.52712874,
-0.0810027,
-0.021628
],
[
0.11594036,
-0.24225433,
0.41662515
],
[
0.17040999,
0.38305738,
0.43486872
],
[
0.12379792,
-0.12820179,
0.54597668
],
[
0.49980325,
0.85875193,
-0.62776888
],
[
0.15101346,
0.25564837,
-0.24812825
],
[
-0.66950827,
-0.33263599,
0.22024724
],
[
0.26177892,
0.07492307,
0.39211954
],
[
-0.41378746,
1.09033402,
0.62070029
],
[
0.99705521,
-1.63655482,
-0.60476805
],
[
1.20448413,
0.06208893,
-0.55999234
],
[
0.66454926,
0.27025964,
-0.82733548
],
[
-0.61972075,
-0.73408629,
0.09040969
],
[
-0.39308449,
-0.5655179,
0.41993004
],
[
-0.41775169,
-0.31533367,
-0.11912748
],
[
-0.12796832,
-0.10646091,
-0.1186756
],
[
0.4231169,
0.81626334,
-1.10398859
],
[
-0.67841445,
0.36810253,
-0.77259673
],
[
-0.05989588,
0.31558872,
-0.52654292
],
[
0.46898136,
0.43044109,
-0.28744625
],
[
0.2202789,
0.05977937,
-0.21540016
],
[
-0.2164169,
0.24831921,
0.20850332
],
[
0.34313118,
-0.39281052,
1.19906551
],
[
-0.24699633,
0.92178898,
-0.48039474
],
[
0.14316628,
-0.15849265,
0.01777336
],
[
0.18179013,
0.0733541,
-0.95256963
],
[
-0.02022284,
-0.26739144,
0.37565759
],
[
0.78752317,
-0.71758884,
-0.53022642
],
[
0.37867843,
0.29863594,
0.65670983
],
[
-0.42998009,
0.23562852,
0.35257439
],
[
1.56312251,
-1.34099705,
-0.34881881
],
[
-0.13430766,
0.23086285,
0.5109757
],
[
-0.06456298,
0.32590651,
0.05730807
],
[
0.87640512,
-0.21969543,
0.02059209
],
[
-0.52827166,
-0.38858592,
-0.43873294
],
[
-0.10809582,
-0.09851197,
0.60498054
],
[
-1.06932321,
0.78217728,
-0.06472691
],
[
0.60817112,
-0.5095134,
-0.51105363
],
[
0.10095053,
0.29784128,
-0.26971308
],
[
-0.37504216,
0.47804109,
-1.44737658
],
[
0.12746799,
-1.28208979,
0.07869088
],
[
-1.089511,
-0.15776464,
-0.95314566
],
[
-0.83587363,
-0.76369153,
0.3087019
],
[
0.0638301,
-0.19161174,
-0.5389227
],
[
0.47200184,
0.47393878,
0.10953547
],
[
0.89484802,
-0.34243102,
0.38571757
],
[
0.31282255,
0.54959271,
-0.71765929
],
[
-0.68810775,
0.50875868,
-0.21647658
],
[
-0.00572231,
-0.20532958,
0.13338727
],
[
0.83270812,
0.4879587,
0.79351184
],
[
0.04948102,
-0.33356557,
0.06874293
],
[
-0.04672711,
0.32458249,
-0.26012785
],
[
0.14910225,
-0.07788996,
-1.11309653
],
[
-0.68166106,
-0.22514016,
0.04876748
],
[
-0.28828351,
-0.05944376,
-0.5461504
],
[
-0.21702592,
-0.38282463,
0.7862975
],
[
0.23173141,
0.10904945,
0.02353225
],
[
0.83910179,
-0.81633303,
-0.26246349
],
[
-0.16412601,
-0.5343676,
-0.26537355
],
[
-0.17459556,
-0.17037665,
-0.0966707
],
[
0.43621332,
0.46406675,
-0.35717475
],
[
-0.57616978,
1.01767073,
0.37891036
],
[
0.1526384,
0.23356141,
-0.50719653
],
[
-0.13805868,
-0.09675871,
0.14059632
]
] |
[
[
0.04221381732322929,
-0.0022598673286045746,
0.004354588014470171
],
[
-0.0022598673286045746,
0.023868839367350732,
0.007348361352396537
],
[
0.004354588014470171,
0.007348361352396537,
0.028619675436971654
]
] | true
| null | null | null | null | null | 2.581853
| 0.977226
| null |
CO_1037455318629849468849077
|
10374553186298494688490777223127610804857435749955521031067110616909366420100633964826534233347226646808983552785572387485695516802985914895229720829037601
|
11878599513135265211065651109579904638735474969928970786390944343616048389133325389579749344304129948368396776300172537876253701309615699722114852101902734
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16162435,
1.46388542,
8.49701417
],
[
1.05794828,
10.30042064,
6.43949721
],
[
1.87900278,
5.69166288,
4.00128954
],
[
2.24248446,
7.02820879,
0.9193984
],
[
11.27376424,
5.04908631,
10.17770902
],
[
9.2901683,
8.46229748,
4.66067814
],
[
7.67263536,
0.42542997,
8.27527628
],
[
5.97393955,
2.67611125,
6.31447663
],
[
9.62464916,
2.42759233,
0.08517704
],
[
9.75594314,
0.70924962,
5.34264201
],
[
1.32673146,
10.0869575,
9.72840961
],
[
6.01894676,
6.34782075,
4.43861633
],
[
4.60775905,
10.74312183,
6.07163699
],
[
5.97542305,
2.62834099,
10.21846912
],
[
5.20480329,
6.51437274,
9.57213771
],
[
10.85951155,
6.03450235,
6.92684567
],
[
7.21298731,
4.90307208,
1.18299299
],
[
3.94161917,
0.9443616,
3.09164667
],
[
8.55177805,
7.90118401,
8.33516666
],
[
10.1696144,
5.95893798,
1.96167225
],
[
2.54068335,
2.14738591,
6.04542075
],
[
4.07650258,
9.55047992,
0.26687789
],
[
0.74182616,
2.74985961,
3.15402967
],
[
9.46439787,
10.45583409,
11.11824803
],
[
2.79866629,
7.59295666,
6.72850137
],
[
2.6188858,
1.14448316,
0.11896867
],
[
2.91346592,
4.32570795,
8.49172486
],
[
3.60754844,
4.22471418,
0.65408377
],
[
7.17619912,
8.17935305,
0.3912648
],
[
7.48022095,
11.01573224,
2.33256119
],
[
3.4080032,
8.45170424,
3.80561992
],
[
8.58921508,
3.76049522,
4.65799066
],
[
0.92339003,
5.31385906,
8.36541929
],
[
7.72167203,
7.27488495,
4.66208527
],
[
6.19930529,
0.37861887,
6.79955805
],
[
10.60573391,
10.16969688,
5.31853578
],
[
3.67715607,
8.23901933,
1.78626598
],
[
0.18067972,
4.7820906,
3.17465807
],
[
10.39958038,
2.24333452,
4.18315433
],
[
3.53012478,
6.28854918,
8.09222585
],
[
9.70628911,
7.62681208,
6.52404773
],
[
7.98369714,
9.9007177,
8.11932285
],
[
1.05243645,
6.56421155,
5.84893461
],
[
8.45966846,
8.63739253,
10.28447905
],
[
9.38324532,
1.24284236,
7.31153628
],
[
1.81512303,
8.97808788,
7.90450074
],
[
3.77071584,
6.17722501,
11.23463435
],
[
2.86087244,
0.12400114,
6.73038185
],
[
9.90010182,
4.40785298,
0.57224657
],
[
2.12020246,
3.82428422,
4.91344745
],
[
1.9671272,
4.22006691,
10.57514073
],
[
3.96470393,
2.23237091,
10.63308322
],
[
8.83373727,
0.75417571,
1.16903634
],
[
5.50937131,
3.70054887,
0.75774168
],
[
8.4817944,
9.56484839,
1.21451214
],
[
11.21543269,
9.64229052,
11.07256943
],
[
2.71149831,
5.21456121,
2.1378726
],
[
2.30740358,
8.6020271,
11.02076574
],
[
6.69342587,
4.35693582,
5.30507197
],
[
10.17291639,
7.52510613,
3.30111818
],
[
8.37746758,
10.33806182,
3.97780678
],
[
1.05049015,
0.84987303,
10.15449194
],
[
3.11575675,
10.91162398,
10.32609068
],
[
9.97154574,
6.36310975,
8.8290533
],
[
9.83930892,
4.62960504,
5.94218203
],
[
8.31066606,
6.7382517,
1.37811448
],
[
6.06358406,
9.80611073,
1.26024704
],
[
6.03603195,
5.56676749,
2.6625951
],
[
5.36272137,
8.05730228,
3.90498971
],
[
1.99310847,
9.01535576,
5.2800894
],
[
9.50800645,
0.79530096,
9.9255608
],
[
6.54504297,
6.17184619,
11.15030862
],
[
4.31931559,
8.95083328,
6.67108638
],
[
0.14114536,
10.74655989,
8.3152807
],
[
4.88766763,
4.49173357,
9.4395047
],
[
1.98318922,
1.36626389,
4.13170468
],
[
1.6365676,
2.66118208,
7.89335326
],
[
0.17881759,
6.4728939,
0.40486956
],
[
3.26059702,
11.07720797,
1.5656309
],
[
5.93031161,
0.83344155,
2.78222541
],
[
4.48489823,
1.69192889,
5.11495372
],
[
6.78293216,
6.96660843,
8.2322727
],
[
6.65816412,
0.76671185,
9.99739627
],
[
3.57514399,
6.57429247,
4.98963007
],
[
0.34708341,
1.02795488,
6.41987715
],
[
1.77263857,
7.43078649,
2.97609919
],
[
8.68634389,
4.56460627,
2.87834272
],
[
10.60003005,
3.20031871,
9.611778
],
[
2.88766717,
2.41858138,
1.8115745
],
[
7.70408948,
3.27030146,
11.19766421
],
[
11.3199981,
2.31193552,
1.39004325
],
[
4.04093481,
10.48145327,
4.14299107
],
[
7.86198331,
1.94265061,
5.26978404
],
[
5.38132597,
8.3390058,
10.47361027
],
[
6.59326845,
2.61121841,
8.20988607
],
[
4.04617167,
3.38143948,
7.01049809
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2346"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149751639726694998629420
|
11497516397266949986294205672190857941782003719514754237261876368057647841101729388136721955089956947860213588985652498904341127450236725572635762402088887
| 2025-04-16T17:25:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.082514
|
[
[
-0.10559842,
-0.2038592,
-0.11042053
],
[
-0.46483794,
-0.46992686,
0.13038142
],
[
-0.32368153,
-0.42149648,
1.30616641
],
[
-0.51423462,
-0.46593062,
0.00534273
],
[
-0.66262753,
0.17516797,
-0.05401608
],
[
0.36633449,
-0.01909538,
-0.39473383
],
[
0.95836043,
-1.47079432,
0.81020335
],
[
0.12000188,
0.72959056,
-0.36364282
],
[
0.08700086,
-0.43925411,
-0.68563963
],
[
-0.14206815,
-0.55639148,
0.48482028
],
[
-0.30610589,
1.46013668,
-0.46575637
],
[
0.69727652,
-0.13368459,
-0.22854239
],
[
0.73527615,
0.00255486,
0.01086405
],
[
0.84846827,
0.3338712,
-0.12562061
],
[
1.25425598,
0.70219146,
0.38602562
],
[
-1.16541981,
0.12762402,
0.11439954
],
[
-0.7587089,
-0.90691039,
-0.04761701
],
[
0.52002395,
-1.04541168,
-0.13173187
],
[
-0.08745724,
-0.17046023,
-0.17010181
],
[
-0.34208658,
0.49053417,
-0.16469621
],
[
-0.26508496,
0.36260933,
-0.41249531
],
[
-0.27159068,
-0.01158349,
0.01234755
],
[
-0.03277531,
-0.68096005,
-0.08318016
],
[
-0.99424429,
-1.7595534,
1.2111585
],
[
-0.80774621,
0.96940041,
-1.0093335
],
[
-1.00094078,
0.44606574,
-0.90681919
],
[
-0.24018886,
-1.02170177,
0.58719227
],
[
-0.72506124,
1.13891279,
-0.85499158
],
[
-0.85708144,
1.0153687,
0.03658827
],
[
0.1437883,
-0.47493933,
0.59921223
],
[
0.40718605,
-0.87296441,
0.56834646
],
[
-0.9152975,
-0.10934537,
0.08303283
],
[
0.74635458,
-0.58109946,
0.33751561
],
[
-0.88516108,
-0.56608287,
-0.39304673
],
[
-0.75323334,
0.58936744,
-0.51894482
],
[
0.65068077,
0.61849105,
0.97313169
],
[
0.11908612,
0.00480574,
0.78469092
],
[
0.92669342,
-0.60279165,
0.56063108
],
[
-0.55482063,
-0.11178934,
-0.06807337
],
[
0.7638834,
-0.508644,
0.90711804
],
[
-0.90118255,
1.10920929,
-0.29480491
],
[
-0.03474854,
-0.21647683,
0.76924561
],
[
1.21996478,
0.32778437,
-0.61828241
],
[
0.5593497,
0.23864471,
-1.4238961
],
[
-0.05568091,
-0.12738853,
-0.54522499
],
[
0.1626282,
-0.02479861,
-0.17810105
],
[
0.01026969,
0.28762012,
-0.64767211
],
[
-0.08364616,
-0.31082572,
-0.32843693
],
[
-0.4838931,
0.34018038,
0.36245545
],
[
0.23221285,
0.46302262,
-0.33011368
],
[
0.71380112,
0.20938241,
-0.34717613
],
[
-0.21374752,
-0.31579484,
-0.17348372
],
[
0.6758413,
0.49486605,
-0.65175831
],
[
1.02868442,
0.4769814,
0.28871861
],
[
0.14393492,
0.50914469,
0.43673657
],
[
-0.21280804,
-0.15022607,
-0.05679838
],
[
-0.08268402,
-0.25595375,
-0.00456775
],
[
0.4749928,
-0.82575508,
0.29727544
],
[
0.68537579,
-1.07373105,
0.1249792
],
[
0.05319139,
0.29187337,
0.62385882
],
[
-0.29505258,
0.05996934,
0.48734819
],
[
0.00620779,
-0.77184004,
0.4603654
],
[
-0.14736413,
-0.25257701,
-0.7493031
],
[
0.73924344,
0.00559634,
-0.04667856
],
[
0.42872888,
-0.29000591,
0.35812985
],
[
0.48773811,
-0.01434541,
0.07499535
],
[
0.18271513,
-0.36592958,
-0.17021884
],
[
1.02686481,
-0.39704001,
0.64486269
],
[
-1.13715735,
1.14058463,
-0.48596028
],
[
0.26044493,
0.22012226,
0.83774406
],
[
1.45901733,
1.98143089,
-0.53777799
],
[
-0.2189746,
-0.37506915,
-0.22264006
],
[
-0.17854983,
0.04126092,
0.06246219
],
[
0.63510501,
-0.16035771,
-0.2704631
],
[
-0.11420133,
0.10585587,
-0.71204857
],
[
0.39267091,
0.52969953,
-0.46067774
],
[
-0.15387924,
-0.07260712,
-0.32071082
],
[
-0.08238685,
0.6421893,
0.23345778
],
[
0.26351718,
0.38724543,
0.95079786
],
[
-1.02119495,
0.27418103,
-0.05093931
],
[
-0.15525455,
-0.49495199,
-0.13277186
],
[
-0.84894616,
0.15121794,
-0.18627373
],
[
0.36814491,
-0.30207583,
-0.79451969
],
[
-0.04252035,
-0.39964818,
0.40273975
],
[
0.32376259,
-0.29519357,
0.59798888
],
[
-0.17962038,
0.58228245,
-0.31092992
],
[
-0.81319767,
-0.00041305,
-0.11639873
],
[
-0.02826909,
-0.18784387,
-0.60190684
],
[
0.10287526,
0.24858429,
0.51673067
],
[
-0.99627601,
0.4447647,
-0.42455038
],
[
1.02720635,
-0.16237103,
0.98605021
],
[
-0.21921649,
0.42515493,
-0.09240261
],
[
0.02583392,
0.27345502,
-0.76337167
],
[
0.45317102,
-1.41267589,
-0.55633763
],
[
-0.80030429,
1.00320114,
0.32482782
],
[
-0.84512539,
0.55773041,
1.11844127
]
] |
[
[
0.027779791679756364,
-0.007501423540931999,
0.00260371815806239
],
[
-0.007501423540931999,
0.02228202515036974,
0.007612756360100796
],
[
0.00260371815806239,
0.007612756360100796,
0.028540252114756113
]
] | true
| null | null | null | null | null | 2.518731
| 0.924033
| null |
CO_1227948208870506708636007
|
12279482088705067086360070441746553886082088954305014214065163499427535178169019399851574936454824455328857906112315285968033597958522674963849840230805354
|
5455016984180364849534127962637363582135667008932445665065195835376652297824101616235039772149799854588830060623429869235510984926476330822018223308639414
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30126367,
1.56912596,
8.77653935
],
[
1.06047284,
10.40977981,
6.34599794
],
[
1.97158039,
5.69579307,
4.00229175
],
[
2.30340958,
7.05461593,
0.97182092
],
[
10.90149411,
5.26975561,
10.25425521
],
[
9.17002101,
8.61674952,
4.89296861
],
[
7.58384453,
0.36929137,
7.82902769
],
[
5.85440271,
2.51705285,
6.21819641
],
[
9.63283465,
2.49678791,
0.26761839
],
[
9.79390087,
0.72800376,
5.38834564
],
[
1.37023614,
9.85694711,
9.68719486
],
[
5.9588887,
6.47446553,
4.57209102
],
[
4.47134027,
10.29230596,
6.00197453
],
[
6.14744075,
2.81041141,
10.15482752
],
[
5.14977702,
6.4273789,
9.55441331
],
[
10.9617458,
5.92531811,
7.11319504
],
[
7.26057822,
5.0651106,
1.29637778
],
[
3.97386364,
1.06298744,
3.02388587
],
[
8.38752279,
7.88447927,
8.1598439
],
[
10.1581515,
6.0248021,
2.13775035
],
[
2.49392312,
2.1010417,
5.91937066
],
[
4.23997395,
9.59913093,
0.2396719
],
[
0.5571385,
2.85828114,
3.3642163
],
[
9.12743799,
10.60593456,
10.77407903
],
[
2.82862027,
7.49639127,
6.86033588
],
[
2.99860534,
1.13628816,
11.15816713
],
[
2.86161577,
4.15186347,
8.59358874
],
[
3.68149347,
4.08617733,
0.77595937
],
[
7.21402011,
8.12042499,
0.32152598
],
[
7.45623934,
10.96599653,
2.23114381
],
[
3.53191518,
8.58419099,
3.64585569
],
[
8.59670822,
3.85792914,
4.84393409
],
[
0.91183581,
5.34888629,
8.65908408
],
[
7.70714449,
7.32493721,
5.22961115
],
[
5.93663191,
0.1733282,
6.63158046
],
[
10.64174636,
10.09433961,
5.28955049
],
[
3.83935321,
8.23020438,
1.67147588
],
[
0.15331115,
4.93685329,
3.17416127
],
[
10.17545637,
2.47011554,
4.34450209
],
[
3.51134015,
6.0909157,
8.08148918
],
[
10.02658822,
7.59866574,
6.72917333
],
[
8.17032555,
9.694671,
7.13892649
],
[
1.18278894,
6.32302614,
5.97954122
],
[
8.26590277,
8.61478293,
10.06161885
],
[
9.5127371,
1.05777369,
7.40143219
],
[
1.60368619,
8.73338725,
7.9265374
],
[
3.54056688,
5.96440619,
11.15926553
],
[
2.90488752,
0.12621936,
6.58395454
],
[
9.66118493,
4.7078553,
0.48181851
],
[
1.78040147,
3.75145198,
4.90187352
],
[
2.57814462,
3.33748094,
10.4695629
],
[
4.86511842,
1.53657695,
10.67375631
],
[
8.64106919,
0.73548421,
1.11922166
],
[
5.55741302,
3.78232659,
0.83722381
],
[
8.51106033,
9.4909054,
1.06810012
],
[
10.9451718,
9.81110038,
10.53088047
],
[
2.84259787,
5.14399782,
2.26318503
],
[
2.13902799,
8.63348383,
11.08621123
],
[
6.4753021,
4.46335033,
5.35003205
],
[
9.97302946,
7.53703627,
3.42697771
],
[
8.52059165,
10.507816,
3.94903482
],
[
1.26266307,
0.93510558,
10.10916875
],
[
3.2849943,
10.70178993,
10.13952288
],
[
9.69433859,
6.23395162,
8.95007035
],
[
9.7000318,
4.79372491,
6.08415524
],
[
8.30373974,
6.80709979,
1.39946525
],
[
6.03962206,
9.77264811,
1.21170717
],
[
5.94887247,
6.00354503,
2.6628968
],
[
5.38392293,
8.39509206,
4.53705008
],
[
2.30626496,
9.02067657,
5.27834023
],
[
9.79358093,
0.99636684,
10.15068793
],
[
6.55138661,
6.16083489,
11.07499701
],
[
4.38788011,
8.69289724,
7.12701108
],
[
0.32392558,
10.95323798,
8.12852743
],
[
4.94103027,
4.31570124,
9.56277429
],
[
1.98953818,
1.39852875,
3.88354321
],
[
1.57407289,
2.71611046,
7.8058583
],
[
0.42023016,
6.21633224,
0.54961839
],
[
3.36399084,
11.13604245,
1.33117513
],
[
6.01118602,
0.87974124,
2.74580702
],
[
4.4190374,
2.00605542,
4.85466838
],
[
6.77973564,
6.78200404,
8.38481536
],
[
7.43377806,
11.28989594,
9.7268893
],
[
3.69070938,
6.61541296,
4.81634708
],
[
0.43530877,
1.0350218,
5.82503322
],
[
1.8045921,
7.41757091,
3.0004916
],
[
8.72572552,
4.65927894,
2.9976847
],
[
10.80114816,
3.28746108,
9.98792669
],
[
3.13812378,
2.30769645,
1.56951637
],
[
7.77553533,
3.1706363,
11.32650002
],
[
11.04912541,
2.50754203,
1.60692417
],
[
4.01825826,
10.5336101,
3.99080823
],
[
7.85845529,
2.03408439,
5.61383883
],
[
5.26215586,
8.34700253,
10.42115581
],
[
6.71409392,
2.21327257,
8.16603788
],
[
4.05500702,
3.13318262,
7.03721306
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5241"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149715936932362424674528
|
11497159369323624246745289448150510524051568223358828242277267538002417366265542786973375323842072916629929793914711299476685206806488711556352456716759758
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.855591
|
[
[
0.00283798,
0.14285804,
-0.09684883
],
[
-0.38277753,
-0.47900985,
0.25408782
],
[
0.57757227,
0.8102041,
-0.03112045
],
[
-0.05740136,
-0.15693337,
0.88851641
],
[
0.59851857,
0.49770511,
0.53853813
],
[
1.03791086,
-0.49220846,
-0.80795611
],
[
0.42816747,
0.52962477,
-2.14635943
],
[
-0.10169266,
0.2258639,
-0.64290997
],
[
-0.09946108,
0.1468898,
0.65545033
],
[
0.81705707,
-0.61958612,
-0.43567791
],
[
-0.45552735,
1.27516437,
-0.68181407
],
[
1.03108576,
0.81207342,
0.24817316
],
[
-0.92248304,
0.41953419,
-0.06765641
],
[
-0.40472394,
0.73493397,
-0.46087098
],
[
-0.34442169,
1.24238737,
1.49752488
],
[
-0.78902928,
-2.06534982,
-0.0528115
],
[
-0.55657143,
1.40983344,
0.02520359
],
[
-0.2940739,
-1.03209326,
-0.49107056
],
[
-0.89724081,
-1.12938765,
0.71504817
],
[
0.34746991,
0.84170654,
-0.03799226
],
[
-0.93763303,
-0.44429532,
0.08754051
],
[
-0.31070832,
-0.49870278,
0.29508405
],
[
-0.57205024,
-2.6305361,
-0.15562304
],
[
-0.62766743,
-0.82869266,
0.11620133
],
[
1.18223399,
0.07327033,
0.20422727
],
[
-0.24106025,
-0.67665234,
0.35398511
],
[
0.02775712,
-0.3053329,
-0.4319333
],
[
0.89002845,
-0.48983607,
-0.53465404
],
[
0.31693088,
-1.1540203,
0.19501295
],
[
1.47212624,
-1.44020972,
0.3938144
],
[
1.14914422,
-0.74988654,
-0.24527959
],
[
-1.26460279,
0.85105854,
-0.09914596
],
[
0.30007863,
0.28394675,
0.36629589
],
[
-0.73322298,
-0.30186667,
-0.14304155
],
[
-0.03788869,
-0.54487368,
-0.1526657
],
[
0.3630998,
-0.13381437,
0.22036431
],
[
-0.08154043,
0.04675624,
-0.68531173
],
[
-0.24321582,
1.84918787,
-0.21043841
],
[
0.23213988,
-0.27326116,
0.69892004
],
[
-0.26027484,
-0.76129666,
0.12001711
],
[
-0.1058016,
0.93365079,
-0.38132357
],
[
-0.27369665,
0.39904912,
-0.2648627
],
[
0.14870053,
0.24934777,
-0.69196275
],
[
0.77106537,
0.49994737,
-0.74612287
],
[
-1.10633856,
-0.40370421,
0.36817613
],
[
-0.31839192,
0.37357415,
0.34758035
],
[
-0.64320854,
-0.12366996,
-0.00040389
],
[
-0.26830592,
-0.4195637,
-0.22528766
],
[
0.50771021,
0.6272146,
-0.66008753
],
[
0.16293684,
0.44883076,
-0.57356115
],
[
-0.38845683,
-0.21948936,
0.03402505
],
[
-0.54470763,
0.19781487,
-0.0174033
],
[
-0.48242159,
-0.22481978,
-0.13534364
],
[
-0.19930363,
0.54102346,
0.21113455
],
[
-0.49632272,
0.698465,
0.33093874
],
[
0.70773036,
0.09817093,
-0.07203145
],
[
-0.62307006,
0.34826709,
0.84666589
],
[
0.39032593,
-1.01906053,
-0.04839591
],
[
0.57302995,
-0.16484461,
0.25423695
],
[
-0.35964781,
-0.04655433,
0.24805701
],
[
-0.33177573,
-0.30869793,
-0.5086299
],
[
-0.28205054,
0.17192876,
-0.28396641
],
[
0.30304311,
-0.39562389,
-0.17016889
],
[
-1.03656527,
0.38412576,
-0.05284193
],
[
1.3245702,
1.21938657,
1.11872698
],
[
0.38700306,
-0.07333249,
0.38192827
],
[
-0.24032866,
1.8016096,
0.61545383
],
[
0.19056892,
0.12266712,
-0.50307339
],
[
-0.82437883,
0.03160764,
0.06888312
],
[
-0.6834263,
0.15705729,
-0.23404429
],
[
0.1886557,
-0.15409513,
1.00606544
],
[
-0.47489736,
-0.69779336,
-0.06550795
],
[
0.10229359,
-0.00853653,
-0.18526429
],
[
0.44513755,
0.31732938,
0.02883731
],
[
-0.62719352,
-0.46941965,
0.05214653
],
[
0.21491211,
0.59944022,
0.00642115
],
[
0.03703856,
-0.50435062,
0.2981008
],
[
0.06066166,
-0.20986817,
0.49923976
],
[
-0.16108717,
0.49840588,
-0.34540163
],
[
-0.27565897,
0.36905801,
0.09723346
],
[
0.64317254,
-0.15507876,
0.02856284
],
[
1.54524455,
0.18204467,
-0.76204728
],
[
0.71383621,
0.01720667,
-0.00399378
],
[
-0.79499833,
-0.07394486,
0.07017983
],
[
0.84365498,
0.69262805,
0.04123739
],
[
0.0599095,
-0.40404804,
0.26731158
],
[
0.35874415,
0.12750498,
-0.70007382
],
[
-0.28296023,
0.38839462,
-0.38021104
],
[
0.80208615,
-0.19832815,
0.03507472
],
[
0.44644746,
-1.67939458,
-0.85823691
],
[
-0.22663162,
-0.29960714,
-0.1439568
],
[
-0.0954446,
0.77874204,
0.28677442
],
[
-0.63529055,
-0.62393533,
0.15982434
],
[
-0.15745083,
0.21133328,
0.68912365
],
[
0.45876871,
0.08196497,
0.56526956
],
[
0.33690203,
0.41811911,
0.83876332
]
] |
[
[
0.04042567468476694,
0.005898184043705153,
0.004538052849859685
],
[
0.005898184043705153,
0.03505622965709924,
0.005072827305357719
],
[
0.004538052849859685,
0.005072827305357719,
0.03355089787364347
]
] | true
| null | null | null | null | null | 2.696513
| 0.952132
| null |
CO_7867989850544738272666946
|
7867989850544738272666946715936281364892927471596445759445502797473553930327898320932662320094227480118638462549684553782135744827639932472585111655396212
|
3801102524037907641077383433036390070103146895807607823333788735538549357606032417885798802423637541377368184211639711983313015993152323107801255494883783
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01592663,
1.45593083,
8.27581704
],
[
1.05501936,
10.34899416,
6.25994728
],
[
1.96327357,
5.58025702,
3.94146838
],
[
2.23248568,
7.26991309,
0.7149877
],
[
11.19186779,
4.98786561,
10.123347
],
[
9.09492965,
8.54096082,
4.76903046
],
[
7.85238515,
0.47791163,
8.38432309
],
[
5.71938335,
2.59927242,
6.72792413
],
[
9.81115873,
2.32021108,
0.08276736
],
[
9.75426637,
0.79739976,
5.12957666
],
[
1.33781187,
9.93750894,
9.63070685
],
[
5.76495137,
6.36902038,
4.46536835
],
[
4.73314932,
10.62315978,
6.07063693
],
[
5.89142802,
2.37592981,
10.61857868
],
[
5.23667989,
6.36594667,
9.58719808
],
[
10.86274319,
6.0894526,
6.91170543
],
[
7.21541172,
4.66284424,
1.39275679
],
[
4.15299132,
1.05559286,
3.20128138
],
[
8.49526908,
7.92731143,
8.44712835
],
[
10.13536539,
5.768736,
2.06949275
],
[
2.53798352,
2.09038705,
5.92915055
],
[
4.66960538,
10.125998,
0.0910377
],
[
0.96154048,
2.71608701,
3.00894537
],
[
9.31667321,
10.33511716,
11.1904883
],
[
2.84058235,
7.6171806,
6.64608659
],
[
2.33975319,
1.28910386,
0.12335411
],
[
2.77194634,
4.37711692,
8.54426452
],
[
3.51353389,
4.28917423,
0.59025138
],
[
7.1470372,
8.0361908,
0.5616744
],
[
7.46404563,
11.09394999,
2.32919813
],
[
3.46696853,
8.61517788,
3.42089136
],
[
8.25240996,
4.04017811,
4.77151435
],
[
0.85176053,
5.12564734,
8.20799313
],
[
7.4229035,
7.50416856,
4.98431629
],
[
6.21853822,
0.46388632,
6.86772298
],
[
10.57822644,
10.04949883,
5.31500595
],
[
3.40001893,
8.87178984,
1.45073634
],
[
0.34963788,
4.60256242,
3.0373021
],
[
10.6348342,
1.79616031,
3.66063056
],
[
3.55788569,
6.34540268,
8.13370946
],
[
9.60222413,
7.64562786,
6.67029852
],
[
8.19048943,
9.86797994,
8.19246927
],
[
1.21934453,
6.43114529,
5.87338673
],
[
8.36871222,
8.53364397,
10.42040659
],
[
9.43725431,
1.19323162,
7.27127377
],
[
1.71257133,
8.85393548,
7.70201617
],
[
3.76292711,
6.27244479,
11.22586641
],
[
2.99678831,
0.12492428,
6.67869972
],
[
9.97748016,
4.28407808,
0.49500803
],
[
1.9786745,
3.67473256,
4.77464006
],
[
1.96546572,
4.35363734,
10.41584542
],
[
3.81668221,
2.31982474,
10.66681617
],
[
8.93173562,
0.6445785,
1.18111285
],
[
5.40295476,
3.64708222,
0.91898442
],
[
8.67844844,
9.32563738,
1.45908973
],
[
11.09989982,
9.91363622,
10.91409699
],
[
3.07786926,
5.21966143,
2.2557832
],
[
1.7933678,
8.29995374,
10.5058868
],
[
6.43599717,
4.23739002,
5.85855646
],
[
10.04854908,
7.29816548,
3.56003105
],
[
8.38408472,
10.68169572,
4.14979322
],
[
1.03835552,
0.84829856,
9.93146508
],
[
2.99293059,
10.80601636,
10.44471301
],
[
10.14045168,
6.33703592,
8.91361831
],
[
9.67189158,
4.73874068,
5.88610086
],
[
8.34233646,
6.48401917,
1.41052255
],
[
6.21264425,
9.61703253,
1.42065208
],
[
6.4212998,
4.91654575,
3.3400089
],
[
5.29674736,
7.7136225,
3.1706235
],
[
2.39405539,
9.09564534,
5.16614301
],
[
9.06662254,
0.75783855,
9.91792694
],
[
6.49459554,
6.13007833,
11.2854884
],
[
4.56107405,
8.81535972,
6.7264045
],
[
0.1079721,
10.6941384,
8.07296403
],
[
4.85960954,
4.41572033,
9.51753664
],
[
2.20270199,
1.19262537,
3.97349339
],
[
1.55015496,
2.72057408,
7.69274305
],
[
0.28732082,
6.27040898,
0.44202663
],
[
3.58715751,
0.18687641,
1.47924138
],
[
6.10407248,
1.09079219,
2.64721331
],
[
4.51822546,
1.76588378,
5.16335095
],
[
6.75685675,
7.00208771,
8.49543178
],
[
5.82384634,
0.39572876,
10.78092979
],
[
3.75516331,
6.52450827,
4.9394507
],
[
0.39772435,
0.97529172,
6.11378462
],
[
1.84880624,
7.42169826,
2.8763196
],
[
8.83412508,
4.34909804,
2.87154442
],
[
10.67154875,
2.97265353,
9.67041613
],
[
2.61309493,
2.70719569,
1.70579127
],
[
7.69730342,
3.15557027,
0.16878595
],
[
0.30407688,
2.04146956,
1.03146069
],
[
4.46887938,
10.44390272,
4.02309995
],
[
8.29767559,
2.17524018,
5.04675277
],
[
5.44275162,
8.4856094,
10.47949314
],
[
6.52484816,
2.22452021,
8.6206692
],
[
3.88046101,
3.25160351,
7.07657158
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_175"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149080475656410653256620
|
1149080475656410653256620034783702685935601648871507835071089842014492575368039785325153291576597316302408413778009822145163593532682135312931812576822069
| 2025-04-16T18:14:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.621304
|
[
[
0.44596088,
-0.56798769,
-1.09754419
],
[
-0.76602824,
-0.43242343,
-1.53643829
],
[
0.15043018,
-0.42118905,
0.08000859
],
[
-0.69959428,
1.96744148,
2.08436205
],
[
-0.2664792,
-0.03075665,
0.22619603
],
[
-0.73806241,
0.71821212,
-0.32036889
],
[
0.35412431,
-0.8389137,
2.13154538
],
[
-0.05968923,
-0.06913682,
-0.50098467
],
[
-0.12888696,
-1.44923078,
-0.48531101
],
[
-1.33285399,
-0.38125424,
1.25108429
],
[
0.18501279,
0.18804882,
0.28948369
],
[
0.86523362,
-0.39698185,
0.04006852
],
[
-0.21576792,
0.38859448,
-0.74195421
],
[
-0.3762119,
-0.36707077,
-0.62717202
],
[
-0.23910869,
-0.10824942,
0.49752759
],
[
-0.39185614,
0.38377945,
-0.33864312
],
[
1.02914901,
0.43273559,
0.75137831
],
[
0.33232968,
0.57714629,
-0.46475075
],
[
1.61164975,
0.30274804,
-1.4896251
],
[
-1.30243488,
-0.29563083,
-0.01616004
],
[
0.46256372,
-0.59225935,
0.9164441
],
[
0.21066703,
-0.14495507,
0.79640665
],
[
-1.59789651,
0.22801394,
-0.46052918
],
[
-1.23011495,
0.55842706,
-0.5178162
],
[
-0.11133789,
0.50494025,
1.08890821
],
[
-0.14585353,
-0.38624243,
-0.72325456
],
[
-1.35326623,
-0.45562222,
-0.11902699
],
[
0.11957624,
-0.20346435,
0.83666632
],
[
-1.41377969,
-0.02720993,
1.13951365
],
[
-0.86008736,
-0.06047692,
1.54011255
],
[
0.34337445,
0.51426756,
-1.17635298
],
[
0.03283141,
-0.64766781,
0.26170654
],
[
0.15769805,
0.18293226,
-0.86371256
],
[
-0.49233773,
-0.37219792,
-0.2687152
],
[
-1.20802596,
0.47074715,
-0.71599103
],
[
0.83881831,
0.16319767,
0.57014869
],
[
0.29327429,
-0.15727589,
0.48278152
],
[
-0.25110596,
1.12839064,
-0.27857212
],
[
-0.22720841,
0.95696434,
0.17693788
],
[
0.34809372,
0.90229939,
-0.25591116
],
[
0.16308739,
-0.66680166,
0.93022404
],
[
0.41506668,
-0.08498891,
0.19467942
],
[
0.16375857,
-0.47156517,
-0.23695772
],
[
0.83010515,
0.18392254,
0.16362161
],
[
0.44723791,
0.24820638,
-1.05045782
],
[
0.17363718,
0.06623496,
-0.06347458
],
[
0.36764445,
-0.46785362,
-0.73535148
],
[
1.0633888,
0.04252893,
-0.23120166
],
[
0.08470581,
1.21138933,
0.6167668
],
[
0.01563753,
-0.05596301,
-0.1604004
],
[
-0.40918367,
0.27924844,
0.29983017
],
[
0.37269932,
0.06476214,
0.17888623
],
[
0.7773212,
0.83984854,
-0.79980046
],
[
-0.4597504,
-0.40613931,
-0.39323382
],
[
1.53583897,
0.5356804,
-0.04155253
],
[
-0.27115877,
0.20157504,
0.15107155
],
[
-0.30946206,
-0.18124788,
-0.27827002
],
[
0.17900799,
-0.13325043,
-0.36792442
],
[
-0.23624264,
0.5957639,
-0.26225219
],
[
0.64915929,
-0.65334277,
-0.38074039
],
[
-0.21778128,
0.28616452,
-0.99863631
],
[
1.10246945,
-0.42002419,
0.64339308
],
[
-1.19642393,
0.33192158,
-0.1476209
],
[
-0.33320854,
-0.11313644,
-0.45885572
],
[
-0.3666772,
0.35328055,
-0.31530874
],
[
1.23538864,
-0.53245754,
-0.36510741
],
[
-1.1243196,
-0.85741192,
-0.82572524
],
[
-0.49285914,
-0.2384384,
0.66526268
],
[
0.34535828,
0.20641565,
-0.37151272
],
[
-0.30303635,
0.32502954,
-0.4221351
],
[
-0.10626567,
1.02089776,
0.09132187
],
[
0.00370875,
-0.06468935,
-0.77840353
],
[
0.22215898,
-0.37628648,
0.23151294
],
[
-0.35977236,
0.12614737,
0.05298749
],
[
0.08407555,
-0.48391936,
0.49918998
],
[
1.28521932,
-0.75347767,
0.1802562
],
[
0.36805488,
0.30899724,
-0.40619253
],
[
0.40179204,
-0.18313883,
-0.15462664
],
[
-0.21892419,
0.34938469,
0.01732691
],
[
0.18405273,
-0.75142622,
-0.51964109
],
[
-0.61290844,
0.22582113,
0.51107945
],
[
-0.43491248,
-0.45415191,
0.89644117
],
[
0.7910068,
-0.41826161,
-0.55770717
],
[
-0.6209238,
0.29725879,
0.22536313
],
[
1.22756495,
0.11991813,
0.55958943
],
[
-0.03824795,
0.05297387,
0.85809716
],
[
0.07422749,
0.43664598,
0.44676623
],
[
-0.5815759,
0.2494556,
0.58055586
],
[
-0.29362922,
-0.5038722,
0.2104936
],
[
-0.47044712,
0.01549058,
-0.12793928
],
[
1.05903545,
0.10002935,
0.88682599
],
[
0.03249682,
-1.83904127,
0.13917412
],
[
0.64497845,
0.05690581,
-0.48241648
],
[
0.84233855,
-0.64284299,
0.26425075
],
[
-0.49456575,
1.00582619,
0.22253885
],
[
0.46892808,
-0.60562828,
-0.88653059
]
] |
[
[
0.01202313399778702,
-0.004799070689323093,
0.008176547828702408
],
[
-0.004799070689323093,
0.016242210497995055,
0.008762530090465293
],
[
0.008176547828702408,
0.008762530090465293,
0.025360095393048444
]
] | true
| null | null | null | null | null | 2.950394
| 0.998787
| null |
CO_1272146213984034270507023
|
12721462139840342705070233959185952383707236327916769522228589627853443096792932992025361812273943143545313624511660913502625328058080244016035719777369297
|
4649880658545692752793463111689349667538065228543972240768984408551174744396938852209457417199248935219200204827259646236523967424857796742534488037184431
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11365749,
1.64427714,
9.01201037
],
[
1.10175138,
10.39620089,
6.54697738
],
[
1.84330699,
5.70818737,
4.0498037
],
[
2.27676485,
6.95440968,
0.87377464
],
[
10.88161211,
5.35023473,
10.27709184
],
[
9.20604966,
8.54724227,
4.99272587
],
[
7.62991989,
0.23024174,
7.71125825
],
[
5.85348105,
2.65443963,
6.23150251
],
[
9.67010604,
2.55277153,
0.28074786
],
[
9.88283989,
0.53057546,
5.25263971
],
[
1.4142817,
9.95621052,
9.74756142
],
[
5.86311796,
6.6188022,
4.51679431
],
[
4.45499207,
10.21558745,
6.10545842
],
[
6.28879945,
2.8882784,
9.94829003
],
[
5.21768714,
6.54611486,
9.35666041
],
[
10.86274399,
5.83069369,
7.16634491
],
[
7.27074627,
5.04914976,
1.20873169
],
[
4.06879418,
1.00559929,
3.05988326
],
[
8.17072355,
7.83185328,
8.16634695
],
[
10.19427588,
6.11913251,
2.1474199
],
[
2.41816354,
2.16124354,
5.82396847
],
[
4.20358106,
9.55202096,
0.23712807
],
[
0.49688783,
2.77210461,
3.34156807
],
[
9.2149113,
10.51673292,
10.86218476
],
[
2.68558831,
7.48310454,
6.90938797
],
[
3.19079996,
1.20307473,
11.16550222
],
[
3.00584923,
4.13323395,
8.60898991
],
[
3.72890243,
4.21059847,
0.69512609
],
[
7.20657456,
8.15785024,
0.27180738
],
[
7.51567179,
10.94548359,
2.28629765
],
[
3.26443468,
8.58768446,
3.75613777
],
[
8.52902831,
3.77455463,
4.79257961
],
[
0.92453024,
5.28402314,
8.7967609
],
[
7.51230555,
7.49743642,
5.07174168
],
[
5.94710461,
0.00724423,
6.67104933
],
[
10.67876363,
9.9472885,
5.48310465
],
[
3.70890169,
8.23237104,
1.768863
],
[
0.13029856,
4.78701533,
3.15794755
],
[
10.0297103,
2.18645383,
4.09810577
],
[
3.49047758,
6.05216841,
8.14876281
],
[
9.74052623,
7.4697436,
6.65161213
],
[
7.97304656,
9.54117858,
7.23046326
],
[
1.07704084,
6.44310647,
5.99489832
],
[
8.13706221,
8.66936905,
9.95673734
],
[
9.46930561,
0.82130511,
7.24695987
],
[
1.48027769,
8.71166861,
8.03073007
],
[
3.44657602,
5.98753218,
10.98113406
],
[
2.81079582,
0.12573604,
6.59238769
],
[
9.70384171,
4.64304585,
0.49737523
],
[
1.70880765,
3.85289089,
4.97049435
],
[
2.8856999,
3.23473698,
10.39807423
],
[
4.97792959,
1.61454318,
10.44739584
],
[
8.64966572,
0.70207722,
1.1753895
],
[
5.61790433,
4.03864692,
0.9312652
],
[
8.48287467,
9.45926615,
1.12789432
],
[
10.96378557,
9.6367617,
10.48919441
],
[
2.80802756,
5.21590784,
2.19253802
],
[
2.2227144,
8.65237665,
11.12241447
],
[
6.60241593,
4.41290312,
5.41478791
],
[
9.95959409,
7.52034682,
3.53774265
],
[
8.5401187,
10.49237971,
4.19665711
],
[
1.31278217,
0.87064032,
10.34498724
],
[
3.48186417,
10.70005163,
10.10128123
],
[
9.75147408,
6.28813282,
8.97484049
],
[
9.86525994,
4.45377391,
6.1719059
],
[
8.32892555,
6.86030858,
1.38309597
],
[
6.12483411,
9.78745209,
1.25148885
],
[
6.18867398,
6.1840863,
2.67227053
],
[
5.01572554,
8.54639674,
4.734954
],
[
2.27059716,
8.94056554,
5.50060983
],
[
10.0380126,
0.94786503,
10.32089245
],
[
6.59244207,
6.22101486,
10.94839086
],
[
4.16901686,
8.74871534,
7.34943431
],
[
0.51028582,
11.0862042,
8.25307421
],
[
5.14314311,
4.43695587,
9.28799223
],
[
2.03953051,
1.66911468,
3.7279648
],
[
1.51465631,
2.64009302,
7.82913362
],
[
0.23789452,
6.47900324,
0.58486757
],
[
3.60250282,
11.18106914,
1.35293863
],
[
6.05037698,
0.89789401,
2.87947409
],
[
4.44385364,
1.96718702,
4.91994076
],
[
6.50796078,
6.8985951,
7.88282119
],
[
7.63908595,
11.30903495,
9.67702987
],
[
3.64651303,
6.48042793,
4.7601891
],
[
0.46523306,
0.91807035,
5.62846902
],
[
1.61300452,
7.40316742,
2.92764575
],
[
8.55033693,
4.48254486,
2.88487885
],
[
10.81018994,
3.34473797,
9.91919483
],
[
3.45556205,
2.40691364,
1.53005906
],
[
7.7900001,
3.25362583,
11.19688282
],
[
11.14681266,
2.3922353,
1.52028472
],
[
3.67229852,
10.67604477,
4.08398405
],
[
7.65154132,
2.06868926,
5.48786793
],
[
5.21389084,
8.34159199,
10.32618369
],
[
6.75143023,
2.16640959,
8.08267493
],
[
3.92559284,
3.25874951,
7.10513508
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4791"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1150227878877913603518650
|
11502278788779136035186502595432074318275000660248740106675954108433938340854723859204279769025624129229038288412054863422354676607709354263557193290241467
| 2025-04-16T17:10:24
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.651668
|
[
[
0.09362416,
0.8124048,
0.96645452
],
[
0.9130751,
0.20157875,
0.99471634
],
[
0.61009086,
1.56229988,
0.1612142
],
[
0.25371761,
-0.55930155,
-0.11833144
],
[
0.69670862,
-1.33330853,
0.72763036
],
[
-1.11746963,
-0.60392085,
-0.1452897
],
[
0.63175853,
1.09154807,
0.10132527
],
[
1.65689908,
-0.36201929,
-0.55153974
],
[
0.4404827,
0.73547079,
0.13282457
],
[
-0.93734889,
-1.34010029,
-1.57902356
],
[
-0.16892724,
0.25796096,
0.59732087
],
[
-0.54765661,
1.25433631,
-0.66592519
],
[
0.55418097,
0.20486652,
0.33942846
],
[
0.23756124,
-0.71870199,
-0.42596883
],
[
-1.04583017,
0.3269539,
-0.23685304
],
[
0.68746143,
-0.65952298,
-0.39130997
],
[
-0.32988614,
-1.3221983,
0.47470277
],
[
0.51770654,
0.58374276,
-0.15969976
],
[
-0.42834835,
0.48540752,
0.97837307
],
[
0.1405808,
-0.05733741,
0.48863259
],
[
1.01100722,
0.20141858,
-0.08394751
],
[
0.27183614,
-0.91162996,
0.58142198
],
[
0.86120213,
0.15057595,
0.54146935
],
[
-1.55391128,
-0.82853444,
-1.11753897
],
[
-1.55422019,
0.36317761,
0.08260858
],
[
0.5639468,
0.50342243,
0.35094231
],
[
-0.42477471,
-0.09116553,
-0.87434455
],
[
0.27745802,
-0.4802551,
0.35245835
],
[
0.00395477,
1.96042849,
-1.90764029
],
[
0.93475381,
-0.55763154,
1.20442403
],
[
0.56957917,
0.25789725,
0.14129441
],
[
0.22394147,
0.03417573,
0.42934929
],
[
-0.17237765,
-0.34230653,
-0.72277273
],
[
0.55134265,
0.15296415,
-0.2074383
],
[
-2.05873515,
-0.51826486,
-0.85721458
],
[
-0.60243164,
-1.26099817,
-0.12908006
],
[
0.12882203,
0.03312428,
-0.39297288
],
[
-1.03696579,
-0.26081358,
-0.19941659
],
[
-0.20791851,
0.51382189,
0.12636978
],
[
0.33903415,
-0.40165377,
0.66034393
],
[
0.4204824,
0.00126215,
-0.59951586
],
[
0.12295216,
-1.0770659,
0.24381288
],
[
0.25382835,
0.49376054,
-0.3996834
],
[
-0.59060486,
-0.44205599,
-0.48400116
],
[
0.60473445,
0.48173326,
1.29133234
],
[
0.75845426,
-0.54120294,
-1.38286717
],
[
0.38847448,
0.41713283,
-0.26626182
],
[
-0.15085191,
-0.42480602,
0.56478241
],
[
-0.07686067,
0.46919137,
-0.07201377
],
[
0.17522111,
-1.64934104,
0.28296185
],
[
-0.13952831,
-0.22122487,
0.99368924
],
[
0.09337843,
-0.27175055,
0.35653481
],
[
0.09712315,
0.46235646,
-0.21911532
],
[
-0.87057221,
0.40531293,
-0.53959177
],
[
-0.69616037,
-1.3017349,
-0.70716279
],
[
0.56848231,
-0.46144848,
-0.03263007
],
[
0.55192364,
0.14675025,
0.54333219
],
[
0.48140701,
-0.51863118,
0.42900227
],
[
0.36399997,
0.12790588,
-0.41411427
],
[
-0.21898856,
0.30356966,
0.57153556
],
[
0.12883726,
-0.50786239,
-0.11122801
],
[
0.3096704,
-0.14012133,
-0.13771758
],
[
0.41529768,
0.24469723,
-0.09904974
],
[
-0.69396271,
0.27764947,
-0.52990739
],
[
-0.30543621,
0.10765008,
-0.25376613
],
[
1.04955976,
-0.84973195,
0.33522161
],
[
0.85081293,
0.2361908,
-0.01641854
],
[
0.10054878,
-0.11994931,
0.43380138
],
[
-0.95797509,
-0.4930324,
-0.36499025
],
[
-0.53526328,
-0.08364425,
0.63153289
],
[
-0.17281963,
-0.17299395,
-0.01051176
],
[
0.90187569,
0.32625355,
1.03469973
],
[
-0.46262981,
0.19186641,
0.3015691
],
[
-0.37312598,
0.56468928,
-1.63443703
],
[
-0.82037957,
0.88535809,
-0.13780476
],
[
-0.25407042,
0.26024013,
0.08418746
],
[
0.14427421,
-0.31010899,
-0.25298872
],
[
0.30572953,
0.51318537,
-0.01180992
],
[
-0.12292487,
-0.2469023,
0.24564098
],
[
-1.41282172,
0.82773479,
0.61992378
],
[
-0.73928316,
-0.72371456,
-0.50227097
],
[
1.22112745,
0.4307831,
0.30432217
],
[
0.34463003,
0.14780886,
0.04714041
],
[
0.51877117,
1.18630798,
0.03815659
],
[
-0.27479693,
0.81800784,
0.48297336
],
[
0.40537454,
-0.14557878,
-0.10534303
],
[
-0.83903146,
0.04112322,
0.28327645
],
[
-0.67137461,
0.25251302,
0.35122003
],
[
0.03484973,
0.49042851,
-0.5819766
],
[
-0.04435429,
-0.11493572,
-0.07956817
],
[
-0.95568969,
0.05008526,
-1.04357583
],
[
0.17305997,
-0.05053653,
-0.43732877
],
[
1.14462357,
0.59759927,
-0.6977196
],
[
0.10733849,
-0.38503122,
-0.15780923
],
[
-0.05187482,
-0.13658536,
1.20043059
],
[
-1.46271549,
0.57093854,
0.92813147
]
] |
[
[
0.03465123254156525,
-0.0008211319856503053,
0.0008751881732613534
],
[
-0.0008211319856503053,
0.025099276333167674,
0.010739871077015281
],
[
0.0008751881732613534,
0.010739871077015281,
0.033619764918991386
]
] | true
| null | null | null | null | null | 2.735395
| 1.003706
| null |
CO_1015000691340973561115259
|
10150006913409735611152590275994999924205915463657697182866603195376803782817058424316441397149690087384295860541332389732600222125943489531201112860333910
|
1280030932364674170540691127566786444171867015354354281872727737650394133330921802712003464502595672432641246575459621670244839865633027523859005585909600
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00239371,
1.43775551,
8.50079417
],
[
1.06568987,
10.31205065,
6.39203817
],
[
1.88888441,
5.57452574,
4.13319724
],
[
2.17001714,
7.02095787,
1.04866779
],
[
10.83988945,
5.3865447,
10.23231542
],
[
9.2753131,
8.73395542,
4.81019661
],
[
7.45745727,
0.13767081,
7.99577795
],
[
5.73092884,
2.52038918,
6.23435971
],
[
9.75220847,
2.50116247,
0.12726281
],
[
9.68969438,
0.79850654,
5.43066038
],
[
1.37380665,
9.94586868,
9.7553676
],
[
6.08199945,
6.33294414,
4.65490721
],
[
4.58295527,
10.25597753,
5.85615108
],
[
6.24602983,
2.82832978,
9.99306793
],
[
5.34869539,
6.43619907,
9.49989098
],
[
10.88456153,
6.0918718,
7.16253954
],
[
7.36761892,
5.02455104,
1.18113596
],
[
3.86505701,
0.93013123,
2.96408329
],
[
8.29833577,
7.90726368,
8.18589575
],
[
10.1449835,
6.07237919,
2.16974954
],
[
2.35571143,
2.10144175,
5.91240899
],
[
4.12669713,
9.54255319,
0.196577
],
[
0.49008761,
2.81435874,
3.25661706
],
[
9.29107058,
10.67422501,
11.04167793
],
[
2.97160169,
7.608972,
6.99821652
],
[
3.00012656,
1.20482685,
10.98085071
],
[
2.89617226,
4.2088093,
8.61892581
],
[
3.72400161,
4.17865955,
0.73010619
],
[
7.22133843,
8.15544509,
0.46657924
],
[
7.41163977,
11.06437601,
2.21762584
],
[
3.47468973,
8.36615752,
3.73440791
],
[
8.55387731,
3.87068803,
4.88716573
],
[
1.01083683,
5.5218933,
8.8828647
],
[
7.70623745,
7.41666794,
5.01102752
],
[
5.99900132,
0.2835687,
6.59644911
],
[
10.73834302,
10.29376011,
5.29807121
],
[
3.73671586,
8.20534009,
1.76736535
],
[
0.21895355,
4.9024127,
3.15745086
],
[
10.171029,
2.38702201,
4.30485693
],
[
3.67808565,
6.10907652,
8.08369073
],
[
9.82064133,
7.76951027,
6.72174454
],
[
7.95990746,
9.67020313,
7.32262349
],
[
1.24787993,
6.30435413,
6.10883078
],
[
8.44444256,
8.64604264,
10.16170025
],
[
9.25066408,
0.8403144,
7.29839366
],
[
1.61515917,
8.71198131,
8.08772179
],
[
3.37427003,
5.93458761,
11.08490198
],
[
2.86571548,
0.0902,
6.31392069
],
[
9.62877312,
4.69147016,
0.56161027
],
[
1.73792675,
3.79880837,
4.91022148
],
[
2.7935996,
3.32039983,
10.34513656
],
[
4.80996107,
1.59407204,
10.30818376
],
[
8.76097346,
0.82978369,
1.13147503
],
[
5.68760622,
3.8833667,
0.99260634
],
[
8.58914461,
9.64424906,
1.32540952
],
[
11.08213395,
10.00361302,
10.89334794
],
[
2.59345119,
5.11055491,
2.09998851
],
[
2.18601492,
8.60180924,
11.08029607
],
[
6.57064855,
4.44812919,
5.48594542
],
[
10.13573281,
7.64490945,
3.45324425
],
[
8.45267088,
10.73797697,
4.12674143
],
[
1.2746784,
0.89766051,
9.96267708
],
[
3.27319979,
10.64817475,
10.03080779
],
[
9.76634083,
6.37144819,
8.92832713
],
[
9.82674434,
4.70813809,
6.22717553
],
[
8.29282598,
6.89502674,
1.48533883
],
[
5.99265654,
9.63658337,
1.29288454
],
[
6.21846752,
5.92276726,
2.77588732
],
[
5.29450637,
8.50961603,
4.74455274
],
[
2.40548793,
8.93083481,
5.42013455
],
[
9.95267626,
1.0797963,
10.04167816
],
[
6.71648332,
6.09460245,
10.90397483
],
[
4.46516408,
8.8528423,
7.23739796
],
[
0.24961754,
10.73310039,
8.24233266
],
[
5.15491916,
4.33970074,
9.43902262
],
[
1.9194043,
1.4452917,
3.85434062
],
[
1.51972288,
2.84337655,
7.78226304
],
[
0.2097808,
6.3883819,
0.60607933
],
[
3.45269953,
11.19905594,
1.19185088
],
[
5.8764192,
0.81595654,
2.4975599
],
[
4.42484198,
1.9726056,
4.80825461
],
[
6.58565896,
6.86668836,
8.0437612
],
[
7.49534057,
11.1835587,
9.90195953
],
[
3.76378827,
6.29331915,
4.71585317
],
[
0.44171575,
1.02339813,
6.22269753
],
[
1.68629368,
7.40285892,
3.09674656
],
[
8.80170988,
4.63466413,
3.0259082
],
[
10.85650628,
3.39143872,
9.83270198
],
[
3.19858903,
2.31523423,
1.51917034
],
[
7.84196309,
3.20480623,
11.15994281
],
[
11.31894377,
2.34164647,
1.49334304
],
[
3.80401316,
10.4469643,
3.91580638
],
[
7.74443616,
2.08542006,
5.42224751
],
[
5.35237183,
8.25395021,
10.49827844
],
[
6.73130113,
2.28350628,
8.06252566
],
[
4.01541579,
3.1216667,
7.05954848
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5058"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1150105207027004425513711
|
11501052070270044255137114684772930618847650935489949800972372822857045304144490052339976362037771552550111585187374044140988103303995867530612965689065216
| 2025-04-16T18:40:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.63254
|
[
[
0.66398197,
-0.15585882,
-0.26892214
],
[
-0.14640505,
-0.08935283,
-0.61647089
],
[
1.19879823,
-0.37544914,
-0.1413224
],
[
0.1082965,
-0.04132193,
-1.99555748
],
[
1.00446328,
0.35666939,
-0.52579127
],
[
1.10485789,
0.2790651,
-0.23787743
],
[
-0.30912009,
-0.10536988,
1.03394501
],
[
0.60594175,
0.37709446,
0.01363488
],
[
0.42306135,
0.25553527,
-0.78882721
],
[
1.25488522,
-0.45772761,
-0.15556733
],
[
0.32981759,
-1.40571621,
-0.08627731
],
[
-0.66724881,
-0.50170896,
1.53011799
],
[
0.55959846,
-0.42810621,
-1.58708572
],
[
-0.57866561,
0.26958492,
0.08416328
],
[
-0.07533546,
-0.05753746,
1.27559028
],
[
0.06137428,
-0.84465745,
0.1409823
],
[
0.33446345,
0.64090402,
-0.63715633
],
[
-0.12510206,
0.19287417,
0.59580088
],
[
-0.28479932,
-0.218751,
-0.16309333
],
[
-0.25508775,
0.76338319,
-0.56204939
],
[
-0.60080336,
1.38126679,
1.26177198
],
[
-0.29080624,
-0.51815001,
-0.18466531
],
[
0.50445137,
-0.62365611,
0.3347184
],
[
-1.0897561,
0.32338612,
0.02535574
],
[
-0.45463728,
0.64624909,
-0.52080029
],
[
0.93904827,
0.69289234,
-0.85582594
],
[
-0.44274758,
-0.04697102,
1.14859322
],
[
-0.35099613,
0.09173873,
-0.12351919
],
[
-0.68339697,
-0.18522596,
-0.7367969
],
[
-0.07054948,
0.1371636,
-0.02800143
],
[
0.62878893,
0.1301318,
0.06024451
],
[
0.51927885,
0.98064137,
-0.30856491
],
[
0.26563673,
0.45258532,
0.3207476
],
[
-0.30814628,
0.11651117,
-0.25254784
],
[
-0.02719334,
-0.59885768,
0.33593264
],
[
-1.01213086,
-0.13572214,
-0.65236397
],
[
-0.1291727,
-0.25931524,
-0.07913593
],
[
0.2121188,
0.00914279,
0.77115367
],
[
0.58488298,
0.56129747,
-0.1685162
],
[
-0.01468508,
-0.13936457,
-0.28575078
],
[
0.59357695,
-0.12653856,
0.9363276
],
[
-0.38670309,
1.21864168,
-0.40342785
],
[
-0.31975355,
0.53593623,
0.30833964
],
[
-0.07607585,
0.14528197,
0.9013484
],
[
0.74001187,
0.11478566,
-1.83852685
],
[
-0.45900836,
0.63722674,
-0.1556283
],
[
-0.18419239,
0.30250426,
0.47537135
],
[
-0.49321311,
0.08439328,
0.82903574
],
[
0.30400497,
-0.84537468,
-0.2257654
],
[
-0.66802757,
-0.36131277,
-0.63531867
],
[
-0.1842153,
-0.03411462,
0.26009148
],
[
0.4195796,
-0.47243916,
0.94709179
],
[
-0.74092343,
-1.15352927,
0.3637432
],
[
-0.38515328,
0.06908395,
-0.55395444
],
[
0.56329022,
0.29201212,
0.03810508
],
[
1.15480847,
0.26533431,
-0.16337803
],
[
-0.12849827,
0.62716325,
0.07853263
],
[
-0.30050693,
0.21451702,
0.21238976
],
[
-0.54538986,
-0.51364164,
0.46116177
],
[
-0.91454771,
-0.76189001,
-0.11623627
],
[
0.21308558,
-0.14874023,
0.11948068
],
[
-0.4569186,
-0.15150578,
0.047368
],
[
0.89503552,
0.85417852,
0.48490174
],
[
0.06772282,
0.42279339,
0.10809095
],
[
-0.61909326,
0.28198856,
-0.6417859
],
[
0.47954503,
-0.43875699,
-0.01033882
],
[
0.21375244,
0.21962793,
0.2655675
],
[
-0.14764186,
-0.78369185,
-0.7281203
],
[
-0.12649091,
0.63203339,
-0.2112544
],
[
-0.16374793,
-0.12957526,
-0.10252091
],
[
-0.15934701,
-0.01417933,
0.93186241
],
[
0.34003574,
0.33509674,
0.04950731
],
[
-0.08780498,
-0.65359564,
0.30689363
],
[
0.16728647,
-0.2731411,
-0.42323393
],
[
0.42771113,
0.22476904,
-0.41725703
],
[
-0.34064027,
-0.27885173,
-2.10209079
],
[
0.57350952,
-0.4636012,
-0.58850169
],
[
-0.20296034,
-0.54047172,
0.40692866
],
[
-0.15020728,
0.73988324,
0.6454993
],
[
1.05707653,
-0.2109237,
-0.24977243
],
[
-1.01803696,
-0.16682586,
-0.13670702
],
[
-0.24071585,
-0.57699933,
-0.42427791
],
[
-0.08344928,
-0.1562348,
-0.12694995
],
[
0.31917046,
0.64140144,
0.21949942
],
[
-0.14786365,
-0.36484686,
0.76828289
],
[
-0.30921464,
0.08467486,
0.33489623
],
[
-0.40013949,
-0.04106214,
0.84030442
],
[
-0.20388433,
0.40143201,
0.68750056
],
[
-0.43467113,
-0.82339462,
0.02470727
],
[
-0.12496605,
0.33906415,
-0.53133692
],
[
0.13656659,
0.36001314,
0.54177777
],
[
-0.87252078,
0.03290891,
0.88377024
],
[
-0.22185241,
-0.04480038,
0.3382383
],
[
0.02417591,
0.04918235,
0.05703984
],
[
0.29171846,
-0.29584383,
0.53763089
],
[
-0.13115328,
-0.63934543,
-0.66546105
]
] |
[
[
0.059941470661359936,
0.0005228868584923493,
-0.0035085880214586643
],
[
0.0005228868584923493,
0.04605281960309578,
0.0045566250844146635
],
[
-0.0035085880214586643,
0.0045566250844146635,
0.04226019687903812
]
] | true
| null | null | null | null | null | 2.147692
| 0.88053
| null |
CO_9926174087555482140003414
|
9926174087555482140003414452550022787452830482278988859355115330768146013799908451118587641272930628242697834902461506253094307916136283420274877911113013
|
8197101044337437198570865642455488678680209493038150330045073102421026638219890552869740084505906323766171899013906460436585662615473040753073157968651889
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24698368,
1.50628898,
8.41738171
],
[
1.12023101,
10.33928292,
6.48056174
],
[
1.96016768,
5.68817587,
4.04051822
],
[
2.25977256,
7.11193326,
0.95470604
],
[
11.10771687,
5.04888623,
10.19323662
],
[
9.19987846,
8.52311248,
4.70221522
],
[
7.60517683,
0.33933445,
8.35632607
],
[
5.9171921,
2.72126246,
6.4171346
],
[
9.55860717,
2.34793845,
0.06891437
],
[
9.63662937,
0.67550206,
5.4493009
],
[
1.29968691,
9.70816653,
9.74429319
],
[
5.88986273,
6.47679885,
4.32219126
],
[
4.6376301,
10.76542688,
6.01943246
],
[
5.78500275,
2.46157748,
10.32728459
],
[
5.17404141,
6.4574064,
9.68366842
],
[
10.89006622,
6.02904185,
6.9016492
],
[
7.17845756,
4.67058561,
1.28155204
],
[
4.15415192,
1.20557154,
2.97393026
],
[
8.50617298,
7.8172453,
8.43306917
],
[
10.16737908,
5.86469153,
2.09646128
],
[
2.60531651,
2.15570044,
5.91826795
],
[
4.66541514,
10.12185059,
0.0262696
],
[
0.7743729,
2.68031304,
3.10652419
],
[
9.42202501,
10.32228248,
11.19526371
],
[
3.10577904,
7.5563135,
6.65356036
],
[
2.15597892,
1.18650062,
0.2601879
],
[
2.74911084,
4.29750077,
8.49940131
],
[
3.53343063,
4.20066675,
0.46432228
],
[
7.27126935,
8.05143607,
0.58424082
],
[
7.55367043,
11.10621128,
2.37191881
],
[
3.38515524,
8.95882628,
3.32206742
],
[
8.69788259,
3.67900788,
4.74182447
],
[
0.82173439,
5.15726551,
8.20622584
],
[
7.51091043,
7.55363519,
4.68403832
],
[
6.1574605,
0.52781773,
6.82583377
],
[
10.66860035,
10.06664441,
5.57600312
],
[
3.40748204,
8.88006913,
1.29057773
],
[
0.23636061,
4.64239055,
2.99848275
],
[
10.29991636,
2.04392026,
4.09207323
],
[
3.64103021,
6.31556756,
8.18610297
],
[
9.47320954,
7.58325222,
6.49839728
],
[
8.07248524,
9.75662971,
8.13067314
],
[
1.22315885,
6.49220149,
5.79406877
],
[
8.53271688,
8.56363873,
10.37532381
],
[
9.23060975,
1.05408229,
7.51700834
],
[
1.84646215,
8.76515803,
7.76780178
],
[
3.80315959,
6.20721139,
11.27129123
],
[
2.94814782,
0.1948531,
6.58364207
],
[
9.71388671,
4.51621945,
0.36148723
],
[
2.08913751,
3.82466467,
4.84931732
],
[
1.81287774,
4.3920035,
10.42262639
],
[
3.52329781,
2.27563178,
10.5799721
],
[
9.02769194,
0.72262551,
1.23961083
],
[
5.43507744,
3.58304364,
0.90984
],
[
8.54378052,
9.44429778,
1.48747513
],
[
11.18265913,
9.77469774,
11.18672701
],
[
2.70469412,
5.22055998,
2.04703101
],
[
1.82069196,
7.96106024,
10.48508065
],
[
6.89250286,
4.37820932,
5.40211558
],
[
10.34424787,
7.46191975,
3.50896808
],
[
8.43902783,
10.61962066,
4.15655288
],
[
0.93052516,
0.99018861,
10.07331095
],
[
2.89686495,
10.6016427,
10.36106319
],
[
9.94671499,
6.27053746,
8.85476458
],
[
10.0395107,
4.4777665,
6.05051894
],
[
8.29329808,
6.66631913,
1.57249378
],
[
6.19268407,
9.83943593,
1.34797799
],
[
6.1887304,
5.45245051,
2.7984303
],
[
4.97694574,
7.89938669,
3.41299489
],
[
2.41993311,
9.22642971,
5.18711163
],
[
9.1473482,
0.64238997,
9.94491099
],
[
6.58207395,
5.98143303,
11.1586594
],
[
4.6552625,
8.91013074,
6.59522291
],
[
0.19730447,
10.73491504,
8.28072228
],
[
4.58241145,
4.33748162,
9.76258928
],
[
2.13125252,
1.33959027,
4.175127
],
[
1.59056963,
2.69241957,
7.85123463
],
[
0.18948652,
6.35552439,
0.58558224
],
[
3.6010557,
0.0878183,
1.3477267
],
[
6.05316745,
1.13238989,
2.54930559
],
[
4.66969046,
1.87145934,
5.0533903
],
[
6.78500796,
7.02783049,
8.55077199
],
[
5.97157055,
0.43294044,
10.25377925
],
[
3.75661372,
6.20391528,
5.06804722
],
[
0.34018496,
1.0796685,
6.23024708
],
[
1.98474998,
7.50926787,
2.97314761
],
[
8.77940233,
4.29132911,
2.75914315
],
[
10.49769078,
3.05523701,
9.62448466
],
[
2.82989393,
2.6022777,
1.88384752
],
[
7.61985528,
2.82954034,
0.0320794
],
[
0.27211826,
1.97784042,
1.24016949
],
[
4.53546553,
10.67991494,
3.92941441
],
[
7.96758379,
1.95235709,
5.3174955
],
[
5.45751448,
8.39202198,
10.60314182
],
[
6.52077836,
2.52595233,
8.39819239
],
[
4.09609386,
3.42867034,
7.12472467
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_935"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1150106333536106263432030
|
11501063335361062634320300899784453287844175852831804241824823375614357194758631310563179438558587622287559713367363430651025751119669783753392134939096970
| 2025-04-16T18:24:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.64233
|
[
[
0.68115335,
-0.41052884,
0.03970614
],
[
0.22024702,
0.08471309,
0.79817969
],
[
-0.73709372,
0.31109324,
-0.65593103
],
[
0.67057617,
0.50548912,
1.54548653
],
[
0.08131115,
0.24617968,
-0.74244181
],
[
1.26919653,
0.18840175,
0.36165651
],
[
-0.21564329,
-0.10177898,
-0.23278992
],
[
0.19615872,
0.76245981,
0.08086551
],
[
-0.78881512,
0.12849124,
1.64305872
],
[
-0.43395286,
-0.17683733,
1.40637672
],
[
-0.84533233,
0.31364112,
-0.56393254
],
[
-0.36763704,
-0.75534553,
-0.02274797
],
[
-0.32659954,
-1.38110154,
-0.54572646
],
[
-0.66063551,
-1.06702093,
-1.36488929
],
[
1.08703052,
0.21923706,
1.42615528
],
[
0.36233064,
0.31984146,
-0.76495328
],
[
0.49273651,
1.03130821,
-0.12316147
],
[
-0.04594559,
-1.17339232,
0.4083181
],
[
0.34640965,
0.21606722,
-0.09077402
],
[
-0.87282624,
1.47893679,
-0.13005913
],
[
0.76380422,
-0.30136929,
0.55245733
],
[
0.07265175,
-0.1459256,
0.1634706
],
[
0.18826347,
0.4331504,
0.41146706
],
[
-0.688481,
-0.42774058,
0.61876511
],
[
-0.22051065,
0.24889757,
0.01285107
],
[
-0.40246615,
1.05672666,
-0.72718247
],
[
-0.81366027,
-0.97042421,
0.05175694
],
[
-1.69700341,
0.86524872,
-0.69302224
],
[
-0.34720943,
-0.54909488,
-0.77019483
],
[
0.17837182,
1.03955212,
0.04477721
],
[
0.20462391,
0.19544162,
1.07380222
],
[
-0.77877654,
0.32285812,
-0.00694536
],
[
-0.04762752,
-0.08364596,
0.31815497
],
[
-1.18072317,
-0.18722482,
0.16196277
],
[
-0.60767145,
0.06264589,
-0.7481956
],
[
-0.285163,
0.40108248,
-0.25431861
],
[
-0.13242004,
-1.21231154,
-0.61673449
],
[
0.56631019,
-1.20796241,
-0.24340357
],
[
-0.09698304,
0.44835627,
-0.49065057
],
[
0.32739975,
0.34622626,
0.54991452
],
[
0.02705396,
0.44895193,
-0.02295437
],
[
0.43111252,
0.29808665,
-0.22644469
],
[
0.40864231,
0.21331161,
0.67471579
],
[
0.15075935,
-0.13028586,
1.02837726
],
[
-0.06501097,
-0.36222496,
-0.73843431
],
[
-0.11222785,
0.31370419,
0.28504809
],
[
0.23726972,
-0.44488293,
-0.23738662
],
[
-0.43651704,
0.26281021,
-0.23599499
],
[
-0.20297725,
-1.01211635,
-0.57268385
],
[
0.41230985,
-0.52263654,
0.29203288
],
[
-0.50963739,
-0.01727926,
0.22274509
],
[
0.17944769,
0.13052165,
0.18079505
],
[
-0.47179558,
-0.77239205,
-0.28328212
],
[
0.7990256,
-0.75424594,
0.53673343
],
[
-0.18095208,
-0.17525535,
0.45424302
],
[
1.02769767,
-0.18693346,
0.15144809
],
[
-0.31613261,
0.09752037,
-0.25298763
],
[
-0.34776535,
0.28499761,
-0.53878368
],
[
0.33997861,
0.5378449,
0.27257625
],
[
0.32191579,
0.26904661,
-0.59614383
],
[
-0.22500813,
0.57725885,
-0.60530461
],
[
0.13269969,
0.10971144,
0.78372386
],
[
0.68899371,
0.55868445,
0.41005354
],
[
0.30152419,
0.08333332,
0.16042222
],
[
-0.99960372,
-1.35770792,
-0.07063156
],
[
0.05639345,
0.15877722,
0.09500381
],
[
0.00539757,
-0.16032367,
-0.47007272
],
[
0.21305491,
-0.02672696,
-0.66632134
],
[
-0.0607033,
0.24234713,
-0.05811302
],
[
-0.44584742,
-0.63919181,
0.64299547
],
[
0.04376817,
0.74426941,
-0.23472118
],
[
-0.00273927,
0.98923153,
0.30303737
],
[
0.53345103,
1.28012199,
-0.8661499
],
[
0.37235008,
-0.61892869,
-0.28733471
],
[
-0.49587306,
-0.43043763,
-0.32251981
],
[
-0.3797382,
0.30892555,
0.25185254
],
[
0.82741963,
0.19928406,
-0.39413021
],
[
0.58651235,
-0.10665783,
0.0118399
],
[
0.54067295,
-0.37604248,
-0.42747588
],
[
0.25750826,
-0.30895953,
-0.2491425
],
[
-0.15147398,
-0.14320093,
-0.1276189
],
[
-1.47190542,
-0.43653479,
0.04452365
],
[
0.1782379,
-0.01294661,
0.52852061
],
[
0.49640803,
0.0535844,
0.53021957
],
[
-0.61210164,
0.27814015,
-0.76002649
],
[
0.17888754,
-0.38416668,
-0.7758882
],
[
0.17517863,
0.0923552,
0.14693268
],
[
0.17277833,
-0.01175784,
-0.95982645
],
[
-0.30143854,
0.09614289,
-0.16636072
],
[
0.07595461,
0.37914512,
0.77240911
],
[
0.3882313,
-0.14691329,
0.64986281
],
[
1.10697521,
0.42544946,
0.0874578
],
[
1.19272401,
-0.75842855,
-0.16381154
],
[
0.19283857,
-0.85794582,
0.21508308
],
[
0.30677191,
0.48826127,
-0.11203321
],
[
-0.69919965,
0.04904863,
-0.10822682
]
] |
[
[
0.0540709202626757,
-0.000822350446820351,
-0.006020509951757748
],
[
-0.000822350446820351,
0.044706019442622494,
0.0039784653434883025
],
[
-0.006020509951757748,
0.0039784653434883025,
0.040577614993244575
]
] | true
| null | null | null | null | null | 2.027007
| 0.89039
| null |
CO_1314850680830910378097508
|
13148506808309103780975082010839106832388358394287800240272624151327276117739877632774592366550775114593127601693825723952020015191495945580150605128249277
|
9690851288442269579638264927162516593337000831275829816189363351635375858988540085285316088422734300376344668122005128257302182543847408469095475633904683
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24453343,
1.45983238,
8.336066
],
[
1.06826961,
10.25759074,
6.33048234
],
[
2.0512865,
5.66355449,
4.03547918
],
[
2.19998766,
7.10553071,
0.75347169
],
[
11.27713048,
5.10562451,
10.25481092
],
[
9.12500202,
8.41939066,
4.79858824
],
[
7.54168523,
0.39735195,
8.49517324
],
[
5.91486875,
2.50723024,
6.38650856
],
[
9.76701086,
2.36622729,
11.26123444
],
[
9.69380893,
0.62223277,
5.3403693
],
[
1.37758891,
9.67773491,
9.6134192
],
[
5.7831396,
6.5177809,
4.4006637
],
[
4.52333283,
10.67742153,
6.13224658
],
[
5.94041224,
2.63141277,
10.32899807
],
[
5.15756677,
6.50760254,
9.57514174
],
[
10.91484973,
6.06868995,
7.08051291
],
[
7.1802372,
4.77073397,
1.30049165
],
[
4.09079356,
1.29428034,
3.09220125
],
[
8.45256891,
7.90840366,
8.44780518
],
[
10.20016226,
5.69025779,
2.15093342
],
[
2.35157818,
2.15978304,
5.97664211
],
[
4.64451223,
10.12898119,
0.06596563
],
[
0.81295172,
2.61838288,
3.06146645
],
[
9.45447455,
10.39628711,
11.19116887
],
[
2.91861735,
7.53629826,
6.57739416
],
[
2.29526499,
1.16437128,
0.16252434
],
[
2.91709318,
4.33768374,
8.54348754
],
[
3.61933842,
4.20574024,
0.60871571
],
[
7.29140922,
8.08973845,
0.57167261
],
[
7.56475311,
10.99840131,
2.42506211
],
[
3.31704515,
9.00567805,
3.18344855
],
[
8.61443602,
3.78721167,
4.83443505
],
[
0.99113633,
5.30927138,
8.34226757
],
[
7.42241214,
7.5443854,
4.847693
],
[
6.09404095,
0.36435044,
6.93736697
],
[
10.62976457,
10.01578436,
5.41299501
],
[
3.33636271,
8.97351255,
1.18581812
],
[
0.25181774,
4.74758475,
3.16632326
],
[
10.43455425,
2.04940251,
4.18347903
],
[
3.61954292,
6.17837372,
8.00902095
],
[
9.57434788,
7.64282255,
6.69344264
],
[
7.7991034,
9.79992389,
8.10637182
],
[
1.10027344,
6.49039465,
5.69998557
],
[
8.44285133,
8.72792006,
10.34619078
],
[
9.33956706,
1.09369709,
7.37030175
],
[
1.57678451,
8.66380466,
7.64253988
],
[
3.82225816,
6.30333493,
11.26235629
],
[
2.90346136,
0.14104181,
6.80574829
],
[
9.9767817,
4.40537475,
0.50756831
],
[
1.90564875,
3.71683895,
4.71917681
],
[
2.03735206,
4.37777041,
10.502353
],
[
3.77656121,
2.22734104,
10.71315313
],
[
8.99592308,
0.69755378,
1.28962491
],
[
5.50365283,
3.74568489,
0.77124673
],
[
8.63340203,
9.42066377,
1.45858579
],
[
11.21991477,
9.84389025,
10.96113049
],
[
2.85608491,
5.292983,
2.12904337
],
[
1.81808231,
7.91180241,
10.36500372
],
[
6.68835171,
4.23656466,
5.42723354
],
[
9.93760377,
7.09152228,
3.68002675
],
[
8.4275408,
10.47795357,
4.23851505
],
[
0.98549319,
0.96684022,
9.96260922
],
[
2.95047095,
10.64287683,
10.34004823
],
[
9.99433786,
6.31167336,
9.01025633
],
[
9.94807227,
4.8368487,
5.95876453
],
[
8.32148125,
6.56929512,
1.42786911
],
[
6.17952208,
9.78733506,
1.46718062
],
[
6.09180133,
5.42822125,
2.86238414
],
[
4.95462867,
8.01373223,
3.46922368
],
[
2.40965584,
9.20005622,
5.13513607
],
[
9.2051075,
0.63107367,
9.94969138
],
[
6.56321172,
6.04572246,
11.08643057
],
[
4.41192414,
8.77077544,
6.95754785
],
[
0.18445416,
10.70852636,
8.20083093
],
[
4.8136988,
4.45954099,
9.65245233
],
[
2.02072345,
1.25835863,
3.95900188
],
[
1.44621732,
2.76504642,
7.7656972
],
[
0.20248808,
6.34155845,
0.63246064
],
[
3.43624426,
0.13560816,
1.51486273
],
[
6.05465298,
1.0203208,
2.69585345
],
[
4.44895353,
1.83539783,
5.10209966
],
[
6.88821938,
6.88005995,
8.46973533
],
[
6.14516476,
0.51040002,
10.12748444
],
[
3.73243736,
6.25261898,
5.03620937
],
[
0.49023738,
0.96569378,
6.27932206
],
[
1.90149205,
7.56093346,
2.97709902
],
[
8.63971599,
4.27071986,
2.86585098
],
[
10.63910148,
3.15127875,
9.68696736
],
[
2.87875534,
2.63289445,
1.89162911
],
[
7.77778787,
2.98973419,
11.07492462
],
[
0.28333202,
2.05931372,
1.11523457
],
[
4.0769263,
10.73221079,
4.10287777
],
[
7.82919593,
2.01769552,
5.36042091
],
[
5.44767771,
8.57963583,
10.49036226
],
[
6.58629307,
2.4128646,
8.36822901
],
[
4.02702563,
3.21191756,
7.17474033
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1099"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149223834561609835039743
|
1149223834561609835039743905262142015056420097597701569074708023332556834070498241973473463447171484977863844375592930475971165620911961179479796193145954
| 2025-04-16T17:06:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.104032
|
[
[
0.97909918,
-0.58346375,
-0.73920242
],
[
-0.22844073,
0.5002805,
-0.80375359
],
[
0.1914089,
-0.53752674,
-0.96612353
],
[
0.14758399,
-0.508984,
-0.40931951
],
[
-0.40514958,
-1.96454138,
0.07702267
],
[
0.26837348,
0.08366035,
-0.70857956
],
[
0.22503188,
0.25529125,
-0.66544399
],
[
0.44359937,
0.04053276,
-0.48623831
],
[
0.86923804,
0.33426836,
-0.20041578
],
[
0.50193784,
-1.11760496,
-0.62124275
],
[
-0.36759883,
-0.20929465,
0.04354573
],
[
0.82336702,
0.53934504,
-0.92120453
],
[
-0.80619276,
0.63989761,
1.28783792
],
[
0.20850589,
0.73042063,
0.30931309
],
[
-0.47508897,
0.17708981,
1.09428004
],
[
-0.67187997,
0.47658972,
-0.35960071
],
[
-0.93470176,
0.14438426,
-0.12941618
],
[
-1.12524891,
0.71079355,
0.302816
],
[
1.34641231,
-0.03799135,
0.12759577
],
[
-0.63229612,
0.6720425,
-1.19639105
],
[
-0.47343313,
-0.12723456,
-0.02724245
],
[
0.62628103,
-0.54593915,
-0.8442591
],
[
0.78607827,
-0.55196729,
0.01784929
],
[
0.10710954,
0.77366991,
0.09341433
],
[
0.25126583,
0.51090783,
0.53317915
],
[
-0.58472465,
-0.0885615,
0.20093427
],
[
-0.15972312,
0.5966137,
0.83876314
],
[
0.31283901,
0.22912678,
-1.19501822
],
[
-1.01166964,
0.48287752,
0.18455936
],
[
0.30136596,
-0.38844847,
0.37720905
],
[
-0.95152359,
0.15280458,
0.35224079
],
[
0.35072579,
-0.05759517,
0.90005062
],
[
-1.43993615,
-0.32511983,
0.49275772
],
[
-1.69743019,
-0.91535712,
0.60143222
],
[
-0.61889984,
0.00367013,
0.36895027
],
[
-0.46497258,
1.11847834,
-0.00994771
],
[
-0.09800607,
0.09911609,
-0.3252457
],
[
0.76288815,
-0.80193436,
0.33510506
],
[
-0.38262457,
-0.06319006,
-0.32261685
],
[
0.00820782,
0.50392503,
-0.3952626
],
[
-0.26337936,
-0.58841161,
0.92892846
],
[
0.21290459,
0.5271288,
-0.55977115
],
[
-0.10010588,
-0.24734169,
-0.15238498
],
[
-0.57484178,
-1.02822186,
-0.68062496
],
[
-0.4965082,
-0.01363312,
0.67742763
],
[
0.77492097,
-0.82800212,
-0.04928951
],
[
0.18092107,
-0.48518321,
0.68171316
],
[
0.53331732,
-0.29274407,
-0.39037407
],
[
-0.39154347,
0.01223459,
-0.33719183
],
[
-0.14658626,
2.19918821,
-0.69691625
],
[
0.82931709,
-0.10783547,
-0.12333847
],
[
0.18497131,
-0.52482826,
-0.23218516
],
[
-0.14546322,
0.20455181,
-0.32115518
],
[
-0.41256695,
0.42690251,
0.07878825
],
[
-0.26594607,
-0.29645771,
0.4307529
],
[
1.41446786,
-0.29625003,
0.1772561
],
[
-0.05455299,
0.05183506,
0.96265381
],
[
-0.24548179,
0.71887637,
-0.32445163
],
[
0.47134625,
-0.13452851,
-0.3220396
],
[
0.70067351,
-0.10839392,
-0.2460174
],
[
0.00200135,
0.17329667,
0.1216786
],
[
-0.12463547,
0.20877058,
0.20815305
],
[
-0.30355325,
-0.60099752,
0.72423408
],
[
0.87883142,
-0.26648574,
-0.19189263
],
[
-0.20018881,
0.81902988,
0.58117628
],
[
0.90112926,
-1.08652942,
-0.02508543
],
[
-0.03437459,
0.09451591,
-0.27459154
],
[
-0.4261118,
-0.688896,
1.19264643
],
[
1.11868736,
-0.24891994,
0.11733656
],
[
0.94797299,
-0.84118375,
-0.31429632
],
[
-0.4462132,
-0.07123969,
0.93787635
],
[
0.35034426,
0.18536946,
-0.00197315
],
[
-0.21042239,
0.18720518,
-0.30596399
],
[
-0.5771765,
0.49271948,
1.25815066
],
[
-0.07626134,
-0.01960448,
0.07185136
],
[
0.11425702,
0.26794713,
-0.50109731
],
[
-0.08479171,
0.55503831,
1.02938195
],
[
-0.28039735,
0.1441156,
0.35847944
],
[
0.44761634,
0.1154082,
-0.59722791
],
[
-0.07150456,
-0.27221007,
-0.14083204
],
[
-0.05582525,
-0.64297064,
-0.96400259
],
[
-0.52827153,
0.06101861,
0.10150655
],
[
-0.78867726,
0.53810708,
0.36168874
],
[
-0.32930083,
-0.61672633,
0.12120193
],
[
-0.52700237,
-0.38601595,
-0.5843885
],
[
0.00688294,
0.08863881,
0.16655023
],
[
0.1474926,
0.33250169,
-0.35007459
],
[
0.34816579,
1.77221867,
0.65220485
],
[
0.55452502,
0.00914889,
0.54383997
],
[
0.40561946,
-0.01049737,
0.03209959
],
[
-0.17034157,
0.0752356,
-0.45547044
],
[
0.01118873,
0.17485602,
-0.24416104
],
[
0.22749685,
0.75689927,
-0.3813949
],
[
-0.28338394,
-0.39771715,
-0.39199794
],
[
-0.0227524,
-0.64142979,
0.15156619
],
[
0.87765456,
-0.34937934,
0.17755707
]
] |
[
[
0.03245755070001831,
-0.007605940432407039,
0.0064419444623068116
],
[
-0.007605940432407039,
0.0281327220325396,
0.003967292823700152
],
[
0.0064419444623068116,
0.003967292823700152,
0.027892692347293052
]
] | true
| null | null | null | null | null | 2.311625
| 0.902491
| null |
CO_1179968510371406759066697
|
11799685103714067590666978094939777352568313553672592610738752586788847765619717401548905544685720483270488744477907009242244505925407380274566949927838076
|
4112484881787122842664003764111544226743557531190537664372110226477783746530860437921713000631414064075444418164649622020017679574660757989204107596767862
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23333157,
1.6039155,
8.6765385
],
[
1.14708941,
10.34636774,
6.46331465
],
[
1.86699039,
5.63979268,
4.20899579
],
[
2.33002439,
7.05025032,
0.99999581
],
[
10.92974457,
5.42709826,
10.21433939
],
[
9.20189025,
8.67604941,
4.92735935
],
[
7.56730441,
0.20411319,
7.81076423
],
[
5.73841575,
2.58770189,
6.24150526
],
[
9.64798668,
2.46226722,
0.20002629
],
[
9.81814623,
0.69695819,
5.44335254
],
[
1.42926843,
10.0766075,
9.73730467
],
[
5.96915044,
6.49182512,
4.46195804
],
[
4.65848089,
10.13223787,
5.88796435
],
[
6.18741742,
2.91758693,
9.99973038
],
[
5.25581777,
6.48623399,
9.48107044
],
[
10.84058769,
5.839227,
7.05854763
],
[
7.43310044,
5.0083849,
1.19946219
],
[
3.99516501,
0.94236805,
3.00449489
],
[
8.28539753,
7.84750234,
8.23091055
],
[
10.33201796,
6.22445553,
2.16966694
],
[
2.45480365,
1.99471454,
5.90078759
],
[
4.19358035,
9.62651627,
0.33614495
],
[
0.4756976,
2.79079339,
3.36731573
],
[
9.19688508,
10.50851447,
10.83533282
],
[
2.73488228,
7.55039834,
6.98866537
],
[
2.98506596,
1.26333253,
11.11267842
],
[
2.8147265,
4.11230758,
8.53559118
],
[
3.71123558,
4.17172315,
0.75657123
],
[
7.27003908,
8.13916509,
0.39658176
],
[
7.48928085,
11.04239498,
2.28497492
],
[
3.3809454,
8.47113555,
3.7264063
],
[
8.43460863,
3.71649011,
4.7872102
],
[
1.01656992,
5.41655725,
8.58940191
],
[
7.66953865,
7.48344182,
4.74956753
],
[
5.99504583,
0.16398574,
6.46547553
],
[
10.70689106,
10.02473006,
5.51344813
],
[
3.84402914,
8.21585414,
1.82491108
],
[
0.04157028,
4.95278898,
3.28355216
],
[
10.11324149,
2.34700546,
4.32722702
],
[
3.56614165,
6.06860543,
8.14644059
],
[
9.80962063,
7.54326854,
6.59731854
],
[
7.93630154,
9.55909298,
7.32599743
],
[
1.1780047,
6.35455175,
6.00405633
],
[
8.41589572,
8.65982708,
10.11351091
],
[
9.45120959,
0.95448466,
7.36260525
],
[
1.53348976,
8.83510543,
8.00321331
],
[
3.50472845,
6.05616219,
10.99564223
],
[
2.95754931,
0.03782473,
6.53009363
],
[
9.83002605,
4.75666403,
0.58071121
],
[
1.79394685,
3.6418005,
4.87088856
],
[
2.53126781,
3.38883836,
10.43669146
],
[
4.8082937,
1.82216151,
10.67806154
],
[
8.69031399,
0.82022336,
1.11294418
],
[
5.66981373,
3.96840914,
0.93098344
],
[
8.58237679,
9.59957301,
1.16654837
],
[
10.93242118,
9.75358569,
10.45067167
],
[
2.69139198,
5.18410001,
2.08944896
],
[
2.36125713,
8.65712962,
11.09946556
],
[
6.44594497,
4.42573146,
5.3881126
],
[
10.05763119,
7.63647426,
3.5340133
],
[
8.52993785,
10.61663623,
4.08316628
],
[
1.27147769,
0.84959885,
10.11000498
],
[
3.46474817,
10.82925315,
10.0957549
],
[
9.69213057,
6.26735578,
8.91135784
],
[
9.84781979,
4.48992685,
6.00876954
],
[
8.44864855,
6.89413341,
1.43170451
],
[
6.10165566,
9.73921846,
1.359389
],
[
6.20210369,
6.29136186,
2.55085445
],
[
5.14840172,
8.48581491,
4.66408652
],
[
2.20318463,
8.93038911,
5.42518878
],
[
9.95517409,
1.00846329,
10.11435111
],
[
6.71668238,
6.15271851,
10.9241855
],
[
4.33946962,
8.68596786,
7.24553043
],
[
0.44875038,
10.98073945,
8.15187787
],
[
5.02805289,
4.39176309,
9.40739867
],
[
1.91165794,
1.36124274,
3.88011738
],
[
1.51055478,
2.67956393,
7.69823017
],
[
0.36665521,
6.51999322,
0.47782654
],
[
3.30296388,
11.17062953,
1.39547475
],
[
5.96020145,
0.92343025,
2.72696643
],
[
4.36952137,
1.96974942,
4.93269013
],
[
6.7043624,
6.77871145,
8.11873576
],
[
7.66016299,
11.09594331,
9.63804783
],
[
3.68649048,
6.542924,
4.72194994
],
[
0.45370921,
1.05962698,
6.0565577
],
[
1.66944177,
7.34849475,
3.02309824
],
[
8.37524529,
4.3533993,
2.94647943
],
[
10.63820293,
3.31440174,
9.72611084
],
[
3.13397501,
2.37637483,
1.55203488
],
[
7.81619097,
3.2897347,
11.13213942
],
[
11.1375674,
2.40926441,
1.58880958
],
[
3.85263121,
10.48812751,
4.00020383
],
[
7.72691014,
1.95724647,
5.51789997
],
[
5.42114356,
8.3343668,
10.56735279
],
[
6.61576124,
2.26612312,
8.12095397
],
[
3.87423984,
3.25040835,
7.03087882
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4217"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1148512936920570991472501
|
11485129369205709914725016550354160693221389142917274404915453878695926605757871279053277745857021668267475124782553395979395203559081587649249960178524351
| 2025-04-16T16:20:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.683901
|
[
[
0.48394472,
0.11548322,
0.2418398
],
[
0.54563515,
-0.12371401,
0.9629865
],
[
0.59698376,
0.35314601,
0.72688527
],
[
-1.05619444,
-0.15015367,
-0.77832203
],
[
0.98692977,
-0.14557378,
-0.01822809
],
[
0.26034313,
1.02032788,
0.29134163
],
[
-0.11906841,
0.76791711,
-0.31546372
],
[
-0.40195852,
-0.8748969,
-0.51090797
],
[
-0.1611976,
0.39194804,
-0.81356773
],
[
0.88015177,
-1.99479211,
-1.28178089
],
[
-0.77311397,
-0.96946476,
-0.83057782
],
[
-0.46310781,
0.41254049,
-0.39907177
],
[
-1.0685072,
-0.73482755,
0.35129196
],
[
-0.708779,
0.95904056,
0.49060915
],
[
0.47073559,
-0.47405292,
0.57233902
],
[
1.63255023,
1.27572359,
-0.09101523
],
[
0.34721581,
-0.48910547,
0.35103461
],
[
0.16656271,
0.89036398,
-0.22345453
],
[
-0.75065754,
0.19315612,
0.15391588
],
[
0.12800711,
0.64835947,
-0.89361307
],
[
-0.95293905,
-0.54143475,
0.60887315
],
[
-0.58884942,
0.7630151,
-0.4308326
],
[
-0.73586049,
-0.42877206,
0.45128447
],
[
0.51939357,
-0.32876241,
-0.32031695
],
[
-0.21633945,
0.07580861,
0.4263539
],
[
1.62997021,
0.84602229,
0.86724035
],
[
-1.1392281,
0.21208155,
-0.04429562
],
[
0.82288619,
-0.36829869,
0.38072248
],
[
0.91792232,
-1.59450716,
-0.9175221
],
[
0.65800901,
-0.10018302,
1.36064468
],
[
-0.61104654,
-2.27531362,
-0.25162447
],
[
0.42463257,
0.6628674,
-0.24205447
],
[
-0.96855738,
0.03707057,
-0.25359967
],
[
-0.54102023,
-0.06639901,
0.23461201
],
[
1.20807911,
-0.29221366,
0.85756191
],
[
-0.40075365,
0.51340645,
-0.40410331
],
[
0.21718481,
0.87561906,
-0.01889603
],
[
-0.54240089,
-0.93676798,
0.65291479
],
[
0.89965175,
0.48970831,
-0.63457732
],
[
0.15573215,
-0.31908792,
0.20286485
],
[
0.45628931,
-1.22982255,
0.42137166
],
[
-0.26719471,
0.03468686,
0.6990643
],
[
-1.68172759,
-0.26524183,
0.49179648
],
[
0.18150248,
0.24917448,
-1.29799279
],
[
0.10883368,
-0.49382364,
1.37007961
],
[
0.13824885,
-0.49810611,
0.55332087
],
[
0.18433953,
0.02026911,
-0.11548929
],
[
1.38116353,
0.04417154,
-0.56062441
],
[
-0.28686807,
-0.59850761,
0.25098371
],
[
-0.47801528,
-0.63030654,
-0.54051747
],
[
-0.80118206,
-0.81115927,
0.38533045
],
[
0.45712305,
-0.47530467,
0.17315058
],
[
-0.59230585,
0.77728756,
0.69490488
],
[
-0.92608125,
-0.23609009,
0.18133078
],
[
-0.52241483,
0.18032805,
-0.17944543
],
[
0.05109507,
0.65695225,
-0.20878514
],
[
0.08060928,
-0.17220809,
-0.1068823
],
[
1.05299182,
1.17792912,
0.12328658
],
[
0.02423427,
0.544105,
-0.42963097
],
[
0.53313598,
-0.43898218,
0.1701179
],
[
-0.39999391,
0.20541164,
-1.42158841
],
[
-1.40301947,
-0.45167923,
-1.01839543
],
[
-0.06566903,
-0.08290726,
0.48242685
],
[
0.09411166,
0.98344741,
-0.57099795
],
[
0.12319618,
-1.01941301,
-0.41020648
],
[
-0.03558928,
-0.43869505,
0.35622502
],
[
0.04774972,
1.35394241,
0.96542
],
[
0.43487787,
-0.64083538,
-0.53782838
],
[
0.31095964,
0.3923722,
0.23169042
],
[
0.7107061,
0.1529122,
-1.15357892
],
[
-0.38772449,
-1.49480028,
0.22908437
],
[
0.08383424,
0.98673944,
-0.55738307
],
[
0.21925104,
0.89899375,
-0.29779439
],
[
-0.33668102,
0.90191034,
0.4648533
],
[
0.38081077,
0.85626759,
-0.22201295
],
[
0.33957987,
1.04880306,
-0.55418639
],
[
0.98019793,
-0.37731322,
0.22188606
],
[
-0.65363096,
-0.75185353,
0.61436724
],
[
-0.22527168,
0.68726884,
0.91725553
],
[
-0.42663419,
-0.46373461,
0.14008395
],
[
-1.12324477,
-0.56677965,
-0.13800277
],
[
-0.4225222,
0.40654299,
-0.21624922
],
[
0.23717821,
-0.95705762,
-0.31027807
],
[
0.62859563,
0.23243247,
-0.24715736
],
[
-0.70400408,
0.38981481,
0.28231256
],
[
-0.0387035,
1.20655861,
-0.60338301
],
[
-0.09388821,
0.46901193,
-0.08329146
],
[
-0.00203549,
0.90151917,
0.2587149
],
[
-0.47492306,
-1.23820236,
-0.07189087
],
[
1.04312301,
-0.31058989,
-0.09513481
],
[
0.17746248,
-0.17851846,
-0.11213253
],
[
0.08486016,
0.71279453,
0.28418043
],
[
-0.71146048,
0.09897861,
0.27463102
],
[
0.75434426,
0.13186296,
-0.35239003
],
[
-0.30761849,
0.15874134,
0.42256848
],
[
0.31180306,
-0.35287263,
0.23601024
]
] |
[
[
0.025945038156432447,
-0.006246031186626089,
-0.0014307268625948484
],
[
-0.006246031186626089,
0.022111337701526897,
0.004348929780613611
],
[
-0.0014307268625948484,
0.004348929780613611,
0.02716742233341669
]
] | true
| null | null | null | null | null | 2.529195
| 1.049239
| null |
CO_5040704119153264350847644
|
5040704119153264350847644399404030263836583967858716360729447607061221297067636058341160535290625644429763112602265833397063710364579110199582458542523382
|
3345901223854740818207712233600481510161257447155458477197922574725461943465144940377651129907106206578194640873077509654646977655966283662794723735680458
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28860958,
1.5235321,
8.55795719
],
[
0.90137173,
10.34966895,
6.39634658
],
[
1.97565541,
5.6891015,
4.10395215
],
[
2.26173099,
6.95034509,
1.11418704
],
[
10.9513745,
5.23147894,
10.25599962
],
[
9.10585451,
8.59515143,
4.82363357
],
[
7.52782296,
0.32732988,
7.88394214
],
[
5.81964931,
2.74056586,
6.24393885
],
[
9.69250162,
2.44427204,
0.21717583
],
[
9.72453604,
0.91734866,
5.46790889
],
[
1.41999575,
9.98008913,
9.76579917
],
[
5.96885451,
6.48668264,
4.69468334
],
[
4.40231951,
10.62705658,
6.05468742
],
[
6.36188707,
2.53818088,
9.92202292
],
[
5.22492004,
6.3482839,
9.50856477
],
[
10.85117493,
5.98399544,
7.15068679
],
[
7.16640813,
4.95954524,
1.31960324
],
[
4.0238597,
0.97916269,
2.89752161
],
[
8.44691513,
7.89615913,
8.27413143
],
[
10.08572473,
5.95858099,
2.17432577
],
[
2.5279103,
2.17736911,
5.8647731
],
[
4.09027875,
9.35785398,
0.19206626
],
[
0.71138297,
2.83331693,
3.26391465
],
[
9.31878572,
10.48034376,
10.98713079
],
[
2.82666433,
7.59632075,
6.83273891
],
[
2.97843443,
1.16335684,
11.0232213
],
[
2.94881423,
4.20778556,
8.57869253
],
[
3.71512128,
4.21304452,
0.63652444
],
[
7.13942329,
8.12064796,
0.39529314
],
[
7.40754108,
10.87019974,
2.19912242
],
[
3.5103751,
8.6294027,
3.76826344
],
[
8.57571184,
3.84333951,
4.83844866
],
[
1.07673641,
5.36492157,
8.73374209
],
[
7.68414981,
7.30009422,
5.23440321
],
[
5.79805009,
0.51727196,
6.66731522
],
[
10.47012304,
10.16760419,
5.479475
],
[
3.74817468,
8.16082017,
1.80407456
],
[
0.35314845,
4.95144371,
3.01833904
],
[
10.29242492,
2.53756217,
4.41330464
],
[
3.66213025,
6.21077159,
8.1192517
],
[
9.902307,
7.79873927,
6.75320942
],
[
8.02608665,
9.74741289,
7.46992159
],
[
1.31934074,
6.34789722,
6.0209598
],
[
8.30691745,
8.73645302,
10.18092877
],
[
9.33932948,
1.25277521,
7.33669502
],
[
1.67881312,
8.90023415,
7.92659608
],
[
3.49010937,
6.02123284,
11.06968526
],
[
2.71407216,
0.17276149,
6.6902008
],
[
9.80906219,
4.64356723,
0.49781459
],
[
1.95879069,
3.79493751,
4.83395706
],
[
2.67317984,
3.4292196,
10.38396259
],
[
4.63152324,
1.71672384,
10.20687559
],
[
8.83025287,
0.56996094,
1.06766835
],
[
5.59205902,
3.83978158,
0.97636543
],
[
8.55479375,
9.41900569,
1.26291844
],
[
11.0712518,
9.71636879,
10.89734093
],
[
2.88097208,
5.20617881,
2.21353508
],
[
2.16298115,
8.4459426,
11.02206773
],
[
6.65612027,
4.38400982,
5.48921049
],
[
9.89299615,
7.55537371,
3.40747491
],
[
8.23136044,
10.38557785,
4.1319562
],
[
1.3251707,
0.86072776,
10.07589352
],
[
3.34110866,
10.61301768,
10.02059998
],
[
9.75598404,
6.12969981,
8.94253699
],
[
9.62518913,
4.94252441,
6.13698233
],
[
8.379541,
6.76169231,
1.28355816
],
[
6.01290528,
9.57416208,
1.1273658
],
[
6.18607373,
5.83174746,
2.93428329
],
[
5.38010532,
8.24874451,
4.02055034
],
[
2.13944016,
9.0362487,
5.41918355
],
[
9.92462815,
1.01511328,
10.08818835
],
[
6.43342208,
6.07977399,
11.201474
],
[
4.45648621,
8.80352646,
6.81837848
],
[
0.17203255,
10.78199239,
8.24000659
],
[
5.0055158,
4.22951225,
9.45598307
],
[
1.95737019,
1.29379113,
3.94770552
],
[
1.44989773,
2.84988425,
7.67421005
],
[
0.3735387,
6.45412106,
0.44083431
],
[
3.54348945,
11.11883716,
1.19407691
],
[
5.97926456,
0.90415132,
2.4626582
],
[
4.54716442,
1.96334664,
4.80776574
],
[
6.89926501,
6.74019732,
8.41228239
],
[
7.20493506,
0.63567053,
9.76972848
],
[
3.67750841,
6.60141519,
5.01756354
],
[
0.41126123,
1.04173603,
6.11813812
],
[
1.75858846,
7.38685899,
3.14029724
],
[
8.72363941,
4.51582043,
2.96277881
],
[
10.79171348,
3.20239632,
9.83489606
],
[
3.19980684,
2.43087938,
1.58694315
],
[
7.73031082,
3.1685801,
11.29022461
],
[
11.13920622,
2.37013633,
1.61296101
],
[
4.01152839,
10.5535398,
4.04087046
],
[
7.93416989,
1.99609539,
5.24302138
],
[
5.2335441,
8.18079145,
10.41623652
],
[
6.88298354,
2.47152652,
7.9415631
],
[
3.96739458,
3.34121153,
6.94550125
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3931"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149415955643408710803660
|
11494159556434087108036603938965282782371089821368470490210707649369750016818530908961816681494802542023823990719976369619557248688694204377023617069931108
| 2025-04-16T21:28:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.439946
|
[
[
0.50773436,
0.74630011,
-0.54308271
],
[
-0.10186727,
-0.42722143,
1.16762684
],
[
-0.09242852,
-0.19479342,
0.52071632
],
[
0.66673101,
-0.47395272,
0.13449357
],
[
0.82757348,
-1.29427792,
-0.69744323
],
[
0.12663437,
-0.90431641,
0.31008716
],
[
1.19900631,
1.01888381,
0.48023796
],
[
-0.76388823,
-0.69951529,
-0.02717096
],
[
0.86860036,
-0.38370006,
-1.52708855
],
[
0.87877681,
0.56807249,
-0.83853834
],
[
0.00442561,
0.4777386,
-0.70456229
],
[
-0.31791738,
-1.55682468,
-0.06123933
],
[
-0.63020456,
0.69971973,
-0.61769121
],
[
-0.12299819,
-0.11965841,
-0.23224502
],
[
0.07731053,
0.47658152,
0.4198839
],
[
0.25364098,
0.51775172,
-0.06810208
],
[
0.59227711,
0.20302147,
-0.68953521
],
[
-0.22696077,
1.23630742,
0.57794557
],
[
0.36775709,
-0.87335711,
-0.02817008
],
[
-0.02426086,
0.5764379,
1.00610077
],
[
-0.34810984,
-0.34683038,
-0.22546428
],
[
-0.55759007,
0.46452705,
0.0321423
],
[
-0.8849067,
0.42549326,
1.15576294
],
[
-0.86634033,
-0.23478637,
0.40179637
],
[
-0.52903976,
-0.43636341,
0.36808464
],
[
-1.63454766,
-1.61222814,
-0.86031751
],
[
-0.57503382,
-0.30871055,
-0.64165534
],
[
0.05980137,
0.93922431,
-0.44753914
],
[
0.29952838,
0.61352963,
-0.86462252
],
[
0.03341352,
-0.46102673,
0.04360191
],
[
-0.37154515,
-0.19243447,
0.76202405
],
[
1.00474847,
-0.04942188,
-0.29710743
],
[
0.3620313,
0.22066393,
-0.49437933
],
[
-0.42067376,
-0.21921114,
0.43196077
],
[
-0.28178018,
0.08752301,
-0.2113244
],
[
0.07308235,
0.40933529,
0.00478023
],
[
-0.48342843,
-0.63195836,
0.5878103
],
[
-0.59763888,
0.0379544,
-0.03598744
],
[
0.1909248,
-0.35029263,
-0.21507027
],
[
0.12377248,
-0.26896783,
0.4708911
],
[
0.32334538,
0.63636017,
0.59751962
],
[
-0.08822843,
0.22353376,
-0.36865117
],
[
0.21306182,
0.1850807,
-0.71153591
],
[
0.0275449,
-0.30056163,
0.4577372
],
[
-0.46214191,
-0.18681567,
-0.02471191
],
[
-0.0000784,
0.33741126,
-0.02102459
],
[
0.31552449,
-0.6234614,
-0.37520755
],
[
0.36492414,
-0.1921351,
0.23939804
],
[
-0.22501034,
0.66553911,
0.43216949
],
[
0.27130084,
0.65028151,
-0.29084527
],
[
1.54407535,
-0.13732559,
1.09888858
],
[
0.81394842,
-0.11179521,
-0.32607978
],
[
0.24728878,
0.1602659,
0.15200888
],
[
-0.13390712,
-0.36976459,
-0.3405219
],
[
0.65865518,
0.42227255,
-0.08091046
],
[
-0.18115473,
-0.07430435,
0.56757814
],
[
-0.13807484,
0.25107631,
0.37913714
],
[
-0.54506926,
0.35733362,
0.57927328
],
[
-0.06537653,
0.36280058,
0.22296016
],
[
0.12770831,
-0.02605704,
-0.12498998
],
[
-0.06036269,
0.48319647,
-0.93757399
],
[
1.01998686,
-0.0948449,
1.00251212
],
[
-0.22153046,
0.82035852,
-0.8624725
],
[
-0.89515491,
0.98265193,
-0.60434374
],
[
-0.56771607,
-0.47911769,
0.14958491
],
[
0.53910264,
-1.2459626,
0.02542473
],
[
-0.78787657,
0.45361015,
0.63312495
],
[
-0.15971114,
0.49621801,
0.87019636
],
[
-0.17715797,
1.00844673,
-0.75506738
],
[
0.24957523,
0.19794825,
0.04038931
],
[
0.10200716,
-0.12017764,
0.74471702
],
[
0.36862969,
0.08327373,
-0.10598486
],
[
0.13574025,
-0.86545479,
0.3815678
],
[
0.12786527,
-0.0411778,
-0.76572934
],
[
-0.26785478,
-0.20326018,
-0.58458335
],
[
0.33932549,
0.23914516,
-1.54017885
],
[
0.38837394,
0.18810989,
0.11849375
],
[
0.44450795,
0.71349706,
0.46044435
],
[
0.18302224,
0.14104858,
-0.07392374
],
[
1.20177258,
-0.41856881,
-0.64415609
],
[
-0.25526181,
-0.26904843,
0.37391525
],
[
-0.52764729,
-0.91752453,
0.07895391
],
[
-0.30112534,
0.21091965,
-0.11430794
],
[
0.4108913,
-0.29009042,
0.21370114
],
[
-0.28485034,
-0.48866097,
0.18522489
],
[
-0.37671031,
0.02062443,
-1.46744808
],
[
-0.61487036,
-0.06485419,
-0.05039454
],
[
-0.84431094,
-0.84471353,
0.31724251
],
[
-0.78769693,
0.24229822,
0.57926959
],
[
-1.01251362,
0.25410693,
-0.46620365
],
[
0.67367243,
-0.11548347,
0.83625175
],
[
-0.07409418,
-0.32121523,
0.26830052
],
[
-0.50680492,
0.223462,
-0.41650569
],
[
0.21344335,
-1.10960332,
-0.60935506
],
[
-0.21996476,
0.06374117,
0.93840297
],
[
0.81504276,
1.03756165,
1.02990821
]
] |
[
[
0.03880446490284974,
-0.0010449501061649744,
-0.006386800735421143
],
[
-0.0010449501061649744,
0.0250314860979402,
0.005723015372313689
],
[
-0.006386800735421143,
0.005723015372313689,
0.028872684159441706
]
] | true
| null | null | null | null | null | 2.451769
| 0.897035
| null |
CO_7513379649390695293603901
|
7513379649390695293603901677921012786033190428720761665144342083513569199392016790493891508673191796747586067340769059026594603437239792600067537430875682
|
6381698540858671253035345869808119027202231640912216360281243903321080174456915677269073787713923851230075968007914246572467971283679212759003311591993306
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12483016,
1.3352617,
8.56621043
],
[
1.01236791,
10.37185176,
6.36876875
],
[
1.9455682,
5.58037768,
3.9532519
],
[
2.19960053,
7.16348771,
0.92679218
],
[
11.16560759,
5.06752187,
10.19668726
],
[
9.34161839,
8.58623632,
4.58136788
],
[
7.40349167,
0.46369712,
8.30308568
],
[
5.94705521,
2.69963231,
6.265079
],
[
9.62716013,
2.36835476,
0.16933714
],
[
9.57390376,
0.66994004,
5.5225512
],
[
1.54469344,
9.90431766,
9.70420357
],
[
6.022509,
6.61319045,
4.44122179
],
[
4.54559539,
10.81885217,
5.96895942
],
[
6.07060714,
2.77196741,
10.2568959
],
[
5.15624937,
6.52910478,
9.61242231
],
[
10.85964649,
5.95920967,
7.03676532
],
[
7.14697194,
4.88734462,
1.36127843
],
[
3.94919275,
0.92581875,
3.05655373
],
[
8.43008825,
8.0968278,
8.29824026
],
[
10.20971058,
5.80833381,
1.97402225
],
[
2.37358119,
2.15693491,
6.04377808
],
[
4.3459772,
9.63656966,
0.21452483
],
[
0.79469698,
2.53339493,
3.06909747
],
[
9.59801645,
10.34555598,
11.21742012
],
[
2.87258232,
7.62285195,
6.64164949
],
[
2.65816411,
1.23749232,
0.00842397
],
[
2.7647489,
4.27865905,
8.58330219
],
[
3.5612398,
4.20448606,
0.52071705
],
[
7.27998246,
8.10448477,
0.45731552
],
[
7.45511466,
11.00173673,
2.35218488
],
[
3.47339635,
8.54228944,
3.68774251
],
[
8.66178165,
3.73607596,
4.74240873
],
[
0.96614005,
5.27027982,
8.40662452
],
[
7.72636655,
7.50620221,
4.65738419
],
[
6.02181416,
0.45601953,
6.8905092
],
[
10.54315831,
10.07326076,
5.47365309
],
[
3.53239295,
8.6125364,
1.66709599
],
[
0.36666042,
4.65213861,
2.93793843
],
[
10.2230415,
2.21910922,
4.25043
],
[
3.65449719,
6.31278683,
8.04216521
],
[
9.59817008,
7.56557767,
6.55913229
],
[
7.88233651,
9.90223857,
7.92900917
],
[
1.24253261,
6.3542463,
5.98379139
],
[
8.54465448,
8.8201477,
10.26556935
],
[
9.27056874,
1.0401977,
7.48440653
],
[
1.84653818,
8.85899084,
7.85505042
],
[
3.64894231,
6.22050673,
11.24234491
],
[
2.79829865,
0.14686033,
6.63134209
],
[
9.9845779,
4.39220494,
0.43033578
],
[
1.87966102,
3.60894832,
4.70495641
],
[
1.85051757,
4.11618342,
10.4121623
],
[
3.99183797,
2.35289876,
10.56995451
],
[
8.73479347,
0.62550973,
1.15968787
],
[
5.47812928,
3.79063953,
0.85287604
],
[
8.6173041,
9.38895586,
1.48590202
],
[
0.05971025,
9.68028961,
11.00882099
],
[
2.81985901,
5.2430079,
2.07433908
],
[
2.56988425,
8.39991426,
10.64359002
],
[
6.74368048,
4.31074513,
5.3323166
],
[
10.2483686,
7.35443506,
3.3678481
],
[
8.359555,
10.52209022,
4.23616926
],
[
1.10887563,
0.78779366,
10.03384366
],
[
3.32221131,
10.81585279,
10.29151278
],
[
10.01992213,
6.15633423,
8.96548001
],
[
9.95369071,
4.69255995,
5.88230501
],
[
8.36119336,
6.7126886,
1.40806053
],
[
6.25008275,
9.80057103,
1.12930372
],
[
6.07952349,
5.50513292,
2.83227631
],
[
5.40549383,
8.13137614,
3.55796216
],
[
2.0251089,
9.02075451,
5.21229496
],
[
9.56995598,
0.69878746,
10.01000504
],
[
6.49714503,
6.15332668,
11.17314514
],
[
4.46005932,
8.92155217,
6.29190432
],
[
0.14510107,
10.60830062,
8.29063926
],
[
4.79551657,
4.49116053,
9.66276834
],
[
1.84674902,
1.13299387,
4.15964981
],
[
1.54135768,
2.68928627,
7.85693385
],
[
0.3105839,
6.34869596,
0.45840304
],
[
3.40801295,
11.25377427,
1.38337921
],
[
5.87151135,
0.89542847,
2.71910826
],
[
4.53311612,
1.66250468,
4.98310607
],
[
6.75025626,
7.21813908,
8.41003223
],
[
6.5657876,
0.82952459,
10.06731365
],
[
3.68170726,
6.65488002,
4.82073128
],
[
0.27833682,
1.06260223,
6.34449439
],
[
1.82735747,
7.40068285,
3.0963362
],
[
8.78544121,
4.45732482,
2.84986476
],
[
10.68150199,
3.10764287,
9.6931406
],
[
2.85893769,
2.44416962,
1.71780184
],
[
7.7641463,
3.15193915,
0.08021753
],
[
11.23538607,
2.02195384,
1.32580912
],
[
4.07219905,
10.5063324,
4.00481076
],
[
7.90306302,
1.97763207,
5.48744749
],
[
5.49981642,
8.42555756,
10.52418539
],
[
6.68669578,
2.6668711,
8.14245428
],
[
3.90096353,
3.19687498,
6.908917
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3110"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149910535047941751403204
|
11499105350479417514032047278561220040505886939311600397423843705663595682975110269055435914914350184273222344882440236662439146643860273020283824435602192
| 2025-04-16T18:09:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.544118
|
[
[
-0.88056567,
-0.2381535,
-0.06736027
],
[
-1.11469127,
-0.03933012,
0.57949336
],
[
-0.38927157,
0.18104157,
-0.87069684
],
[
-0.7236782,
0.70323074,
0.04907317
],
[
-0.04592084,
-0.12277947,
0.08375395
],
[
1.53271533,
0.36233861,
-0.74629862
],
[
-0.33575641,
-0.10968603,
0.14070051
],
[
0.27350821,
0.63289694,
-0.37794374
],
[
-0.40109196,
0.26793205,
0.34857764
],
[
-0.00296553,
-1.17625426,
0.35576452
],
[
1.15461779,
-0.83276856,
-0.87547864
],
[
0.07822225,
0.46039602,
0.02759833
],
[
-0.56163664,
0.73672138,
0.55897869
],
[
-0.56879904,
-0.19622935,
1.10236489
],
[
-0.89533062,
-1.35404558,
1.18756363
],
[
-1.08094498,
-0.13999504,
0.27296112
],
[
-0.5905765,
-0.22496696,
0.1917244
],
[
1.35427468,
1.15047849,
-0.46280922
],
[
2.36836192,
0.00208959,
-0.55756082
],
[
0.41025062,
0.88313948,
1.00246755
],
[
0.06093264,
-0.4371677,
0.14454749
],
[
-0.73126981,
0.59040051,
-0.09355585
],
[
0.23642848,
0.06928691,
0.61538145
],
[
-0.13550247,
0.62141343,
-0.28374878
],
[
-0.19284986,
1.01485555,
1.19957401
],
[
0.8700988,
-0.32115823,
-0.77228521
],
[
-0.92606216,
-0.15523826,
0.72524277
],
[
-1.11787383,
0.62201317,
0.02974272
],
[
-1.01150412,
1.30343168,
0.58008082
],
[
-0.16487623,
-0.16539035,
-0.77987104
],
[
-0.52018526,
-1.40327812,
-1.35612222
],
[
-0.18159823,
0.68544549,
1.20046628
],
[
-0.06816794,
-0.36581245,
1.08359845
],
[
-0.12741829,
-0.49603447,
-0.04011377
],
[
-0.00649329,
0.56826392,
0.08290662
],
[
-0.04243911,
0.02461586,
0.31945698
],
[
0.29460748,
-0.17907984,
1.16308376
],
[
-0.36573834,
0.04028357,
-0.24721812
],
[
0.01044841,
0.68361266,
-0.59075609
],
[
0.74826984,
0.37369018,
-0.416977
],
[
-0.96360663,
0.87324954,
0.54912233
],
[
0.11270246,
-0.37431138,
0.49464523
],
[
1.3285407,
0.26861524,
-1.01968543
],
[
-0.0694004,
-0.27328735,
-1.21324755
],
[
0.74049391,
-0.75488064,
-0.12307729
],
[
-0.03633488,
0.62226586,
-0.54384704
],
[
0.37796765,
-0.48528876,
-0.56235269
],
[
0.8838481,
-0.3612711,
-0.63551227
],
[
-0.31126919,
-0.88146545,
-0.4668673
],
[
-0.22901633,
-1.20488891,
0.30971698
],
[
0.13156166,
0.14416111,
-0.69866526
],
[
0.14523916,
-0.12920503,
0.01729837
],
[
0.08387841,
0.29438168,
-0.49513888
],
[
0.68221117,
-0.42884523,
0.41314127
],
[
-0.28038305,
-0.29522746,
0.90524304
],
[
-0.24571808,
0.02110244,
0.75808878
],
[
-0.07884008,
0.34259143,
0.46120906
],
[
-0.05045036,
-0.74347443,
0.85835558
],
[
-0.68069239,
-0.45564917,
-0.45158452
],
[
-0.92783949,
-0.29815636,
-0.06711066
],
[
-0.33053112,
0.49989611,
0.09218924
],
[
0.49539182,
-0.2575481,
0.82583144
],
[
-0.00846771,
0.25450434,
0.41241934
],
[
0.02035357,
0.18228458,
0.85160856
],
[
0.00271886,
-1.30398124,
-1.40393976
],
[
0.89924699,
-0.3954222,
0.54112615
],
[
0.05145525,
0.0381694,
0.0444175
],
[
0.1946834,
-0.10710547,
-0.4479514
],
[
-0.46638988,
0.100041,
0.01982078
],
[
0.15103553,
-0.26232278,
0.46691401
],
[
-0.58583971,
0.52287099,
-0.09025213
],
[
-0.39459183,
0.36272375,
-0.09526212
],
[
0.10034383,
-0.21525183,
0.00661167
],
[
0.66530561,
0.64287038,
1.01435655
],
[
-0.83310017,
-0.03502156,
-0.23959247
],
[
-1.56250871,
0.32310796,
-0.00010383
],
[
0.15194289,
0.22121169,
-0.09716563
],
[
-0.04011706,
-0.00238574,
-0.32594647
],
[
-0.20606097,
0.61471664,
0.34393952
],
[
-0.12958861,
0.03155874,
0.06085461
],
[
0.94954487,
0.36897071,
0.48345065
],
[
0.65122092,
0.60289755,
-0.98958173
],
[
-0.30383416,
0.02678934,
-0.27192646
],
[
0.11668285,
0.09034643,
0.74309186
],
[
0.69491405,
0.43864831,
-0.37694545
],
[
0.76268846,
0.22222441,
-0.48084196
],
[
-0.03810038,
0.28583186,
-0.44633999
],
[
0.10579409,
0.06060256,
-0.16950391
],
[
0.14993971,
-0.32428992,
0.42597016
],
[
0.85361224,
-0.6761165,
-0.1864174
],
[
-0.4201791,
-0.17678492,
-1.3880724
],
[
0.12445478,
-0.77305872,
0.26363404
],
[
-0.4677674,
-0.37065476,
-0.3878907
],
[
0.96019367,
-0.3770768,
-0.74551246
],
[
0.4008171,
-0.07461077,
-0.79998794
],
[
0.33202237,
-0.44100901,
-0.66884395
]
] |
[
[
0.04987812945372871,
-0.0027352917356962595,
-0.0009000148805566692
],
[
-0.0027352917356962595,
0.04524420147499384,
0.00526967755638842
],
[
-0.0009000148805566692,
0.00526967755638842,
0.03379240425625864
]
] | true
| null | null | null | null | null | 2.433108
| 0.941989
| null |
CO_5933035958567386141036653
|
5933035958567386141036653656023287832327775704446313401138124264932949938719048022764104448406240322136163886971135562008871394217393140022890708586037290
|
4323460944894320531611617238812349784399813703544423496754728255082331916088482035308363516203749226616544868174675976917087798232209107595902065860145317
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03870481,
1.49954212,
8.29545183
],
[
1.14018111,
10.25149329,
6.25209273
],
[
2.04284825,
5.67801666,
3.95610298
],
[
2.21251576,
7.2821643,
0.70876517
],
[
11.25493793,
5.1003105,
10.15306339
],
[
9.08370773,
8.41689034,
4.80942563
],
[
7.8148125,
0.42341671,
8.34660271
],
[
5.89489112,
2.46063962,
6.44030433
],
[
9.72477339,
2.37239023,
0.07409674
],
[
9.80910808,
0.75679487,
5.3565368
],
[
1.23541187,
9.93970064,
9.62001889
],
[
5.80819151,
6.31766058,
4.45586376
],
[
4.52180322,
10.5676988,
6.01949285
],
[
5.86092875,
2.53198758,
10.35053555
],
[
5.05330702,
6.63718372,
9.69707128
],
[
10.92335233,
6.12312063,
7.04504711
],
[
7.21768601,
4.7525906,
1.27355655
],
[
4.00894968,
1.09016975,
3.06840829
],
[
8.23194845,
7.90354056,
8.4357937
],
[
10.20755491,
5.79962965,
2.06523284
],
[
2.52965743,
2.21749283,
5.9660875
],
[
4.7027519,
10.23043777,
0.05706672
],
[
0.88006118,
2.70421488,
3.07177305
],
[
9.39203456,
10.26089614,
0.01077803
],
[
2.89212251,
7.42971267,
6.56284781
],
[
2.21903694,
1.24976404,
0.14476731
],
[
2.94638019,
4.26323001,
8.62009876
],
[
3.55851799,
4.21374378,
0.55763745
],
[
7.22923003,
7.95669417,
0.55903914
],
[
7.50744246,
10.97348129,
2.50682079
],
[
3.47478909,
8.89053016,
3.27407556
],
[
8.61937718,
3.84247234,
4.8467539
],
[
0.94697759,
5.2060816,
8.26163153
],
[
7.36348136,
7.4976714,
4.9431882
],
[
6.05948548,
0.3134786,
6.78168172
],
[
10.71282683,
10.17492252,
5.19932466
],
[
3.29630505,
8.95319923,
1.1959413
],
[
0.30850028,
4.68465102,
3.10926401
],
[
10.51498183,
2.12318078,
4.16247688
],
[
3.45386013,
6.23087225,
8.20948875
],
[
9.65905758,
7.70331216,
6.63538912
],
[
7.89900783,
9.81564274,
7.88687524
],
[
1.13476331,
6.47957448,
5.82322865
],
[
8.36430695,
8.65370867,
10.39631577
],
[
9.31564528,
1.2733695,
7.40137044
],
[
1.65807506,
8.68666554,
7.60817792
],
[
3.73388675,
6.26569464,
0.03025783
],
[
2.81162662,
0.134707,
6.71658438
],
[
10.03259571,
4.38622452,
0.48940285
],
[
2.08095588,
3.81219265,
4.79331467
],
[
1.8402283,
4.34262682,
10.57871588
],
[
3.60473542,
2.36500393,
10.57413829
],
[
8.91523946,
0.55015451,
1.32675797
],
[
5.4353745,
3.70318752,
0.78262602
],
[
8.60792482,
9.27213267,
1.50667237
],
[
11.21971617,
9.86194593,
11.02996556
],
[
2.85473998,
5.119936,
2.18155244
],
[
1.86566994,
8.18565318,
10.28236654
],
[
6.7853082,
4.31772198,
5.63333473
],
[
10.14970237,
7.28298173,
3.56595754
],
[
8.38933789,
10.38655581,
4.21518014
],
[
0.81371918,
0.89685373,
10.00423569
],
[
2.95531535,
10.81652293,
10.28893587
],
[
9.95783019,
6.36758085,
8.90816404
],
[
9.6748734,
4.86319353,
6.26351257
],
[
8.34156877,
6.53060289,
1.38529991
],
[
6.19284325,
9.72523688,
1.41084386
],
[
6.15388296,
5.27653317,
2.90507038
],
[
5.11841943,
7.8862707,
3.42630485
],
[
2.4078268,
9.14248374,
5.04513411
],
[
9.06640184,
0.46789211,
9.98458549
],
[
6.51783324,
6.10996464,
11.1916702
],
[
4.49908022,
8.74081569,
6.66652182
],
[
0.07409187,
10.64796878,
8.01221237
],
[
4.80123323,
4.45864879,
9.67934801
],
[
2.21529048,
1.28964292,
4.03159552
],
[
1.66581393,
2.65275742,
7.84728866
],
[
0.24789081,
6.37248394,
0.58204651
],
[
3.53901077,
0.12419216,
1.35372502
],
[
6.05633757,
0.97362549,
2.76227373
],
[
4.43382835,
1.7972348,
5.10879667
],
[
6.64778036,
6.84087126,
8.57881444
],
[
5.89317379,
0.5230566,
10.64795405
],
[
3.75933225,
6.23297422,
4.99494703
],
[
0.35967722,
1.05818778,
6.25071811
],
[
1.91266899,
7.49016942,
2.92347614
],
[
8.74227483,
4.34122842,
2.90147551
],
[
10.54244534,
3.04121091,
9.68101311
],
[
2.70159549,
2.56328886,
1.74788792
],
[
7.69436952,
3.10134715,
11.29343722
],
[
0.16624043,
1.99094158,
1.35717385
],
[
4.28454996,
10.66208427,
3.9950916
],
[
8.04569323,
2.03305216,
5.39861962
],
[
5.25845597,
8.46655966,
10.6254343
],
[
6.5710384,
2.23915947,
8.46897535
],
[
4.07607806,
3.26941141,
7.20044991
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_721"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1149616140568167944867903
|
11496161405681679448679033516977304445913769327699926109073023674815276464281821748021051075428919198050973296759961216735324578528735172496980800073944305
| 2025-04-16T17:11:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.765353
|
[
[
0.60293117,
-0.64914735,
-0.616972
],
[
-0.79307783,
-1.08499663,
1.21070671
],
[
-0.49829759,
-0.83695865,
-0.5333628
],
[
-0.45541427,
0.4506469,
-0.18710613
],
[
-0.52784286,
0.46508297,
0.22023959
],
[
0.04432508,
-0.75834158,
-0.49280309
],
[
-0.95644307,
0.44801583,
-0.33849828
],
[
0.50667142,
-0.0974708,
0.10885034
],
[
0.17434503,
0.27912012,
0.90653608
],
[
-0.98891434,
-0.57759027,
0.28321036
],
[
-0.56592022,
0.03125874,
-0.36359632
],
[
0.92506781,
-0.58881579,
1.17725192
],
[
0.24680716,
0.43978739,
0.36176719
],
[
0.73143897,
-0.36560492,
0.3664603
],
[
0.44255709,
0.30353419,
0.45160356
],
[
-0.69377472,
0.9239215,
-0.78353595
],
[
0.53189393,
0.0300332,
-0.85885773
],
[
0.07735508,
1.04859948,
0.08177114
],
[
-0.1102176,
0.57655709,
-0.94232142
],
[
-0.66378698,
-0.58057855,
0.37999796
],
[
-0.1418644,
-0.55250519,
-1.40058785
],
[
0.55892612,
0.19850822,
0.03253198
],
[
-0.33357012,
-0.82837243,
-0.9087316
],
[
-0.06483196,
-0.58625945,
0.54392882
],
[
-0.96457525,
1.42061528,
0.55525834
],
[
-0.03576495,
-0.33395056,
0.97466424
],
[
0.38153335,
1.45495529,
-0.93204652
],
[
0.72689273,
-1.31435388,
1.09600279
],
[
-0.09017543,
-1.68337821,
1.00530451
],
[
0.26256837,
-1.30715564,
0.83693626
],
[
0.29698724,
1.34937551,
-0.36560461
],
[
1.03597503,
0.05631404,
0.21151368
],
[
-0.85574106,
-0.41937521,
1.66010066
],
[
0.63748796,
-0.07320024,
0.39703983
],
[
0.17611238,
0.14338139,
0.33627139
],
[
-0.4815468,
-0.32736199,
-0.12559355
],
[
-0.05457169,
-0.1591323,
0.32457001
],
[
0.77785607,
0.01801072,
-0.13100111
],
[
0.19246927,
0.13657891,
-0.03040557
],
[
0.34114004,
-0.03908793,
0.17405658
],
[
-0.13321697,
0.4798323,
0.04441835
],
[
0.52940531,
-0.33785649,
0.07423952
],
[
0.96612887,
-0.44936753,
-0.89259709
],
[
0.6199575,
0.54970795,
-0.08986731
],
[
0.32025551,
-0.05697388,
-0.20295857
],
[
0.71776389,
-1.03656456,
-0.83928185
],
[
0.06209631,
0.00260384,
-0.11735213
],
[
0.41090687,
-0.35654063,
0.56869231
],
[
0.13205814,
-0.6693591,
-0.53290569
],
[
0.29102722,
1.80540236,
-0.45207963
],
[
-1.21831359,
0.26346012,
-0.52449405
],
[
-0.71110002,
-0.60079298,
-0.33287458
],
[
0.32010903,
0.90347715,
-0.02614369
],
[
-0.47503846,
0.39542134,
-0.24970485
],
[
0.31471401,
0.10688894,
-0.10954145
],
[
0.05632916,
-0.11896411,
-0.3237787
],
[
-0.38490634,
0.09562791,
0.25310354
],
[
-0.40413323,
0.54050844,
0.20674418
],
[
-0.90232476,
-0.61008543,
-0.08750144
],
[
-0.76367519,
1.58801098,
1.20262686
],
[
-0.02153921,
-0.22408607,
-0.51503268
],
[
0.54947296,
0.56408172,
-0.66676249
],
[
0.19185918,
0.73224165,
0.2957373
],
[
0.70380134,
-0.8440929,
0.74419563
],
[
0.26167958,
-0.59844083,
0.10594497
],
[
-0.3415425,
-0.10674558,
-0.19878029
],
[
-0.59009701,
-0.3952285,
-0.25397037
],
[
-0.58932101,
0.61555117,
0.91261294
],
[
-1.04446544,
0.70972204,
-0.51833611
],
[
0.07857716,
-0.52021065,
-0.00206658
],
[
-1.03707266,
-1.01670747,
0.51568512
],
[
0.55434934,
0.00506155,
-0.0803724
],
[
-0.19117262,
-0.45867172,
0.25267326
],
[
-0.02596944,
0.33123253,
0.05578412
],
[
0.07392031,
0.09583682,
0.62804562
],
[
0.81295456,
0.03262665,
0.28496355
],
[
0.17571861,
-0.44477922,
0.69110752
],
[
1.1277119,
0.59250433,
-0.93710684
],
[
-0.41702357,
-0.32025627,
-1.14069758
],
[
-0.65882554,
0.21254664,
-0.17029135
],
[
0.13255952,
0.20132028,
0.33656297
],
[
-0.14628417,
-0.13214591,
0.11466728
],
[
0.1286933,
0.85616256,
0.00771946
],
[
0.09590778,
-0.17897147,
0.16625935
],
[
-0.38521785,
-0.15686168,
-0.57946397
],
[
-0.35871922,
0.21809907,
0.56456468
],
[
0.06011366,
0.16610469,
-0.60237557
],
[
0.79889348,
0.31277746,
-0.67705804
],
[
0.33811737,
0.59992194,
-0.77395113
],
[
1.07271581,
-0.61514853,
-0.53164434
],
[
-0.51840914,
0.60253009,
0.07470715
],
[
0.32583325,
-0.15006162,
-0.28747865
],
[
-0.41319508,
0.21425492,
0.29935366
],
[
-0.44346118,
0.18011784,
-0.19214208
],
[
-0.06982697,
-0.0081195,
-0.25957902
],
[
-0.320258,
-0.12114968,
0.09571781
]
] |
[
[
0.04604264444525841,
-0.00662645511872395,
0.0017473503193437686
],
[
-0.00662645511872395,
0.03696337762089506,
0.006978561055532787
],
[
0.0017473503193437686,
0.006978561055532787,
0.03216065381997116
]
] | true
| null | null | null | null | null | 2.133375
| 0.91731
| null |
CO_3648476814358648887698382
|
3648476814358648887698382718024288313635764842362266315539803179004610947559837728487729337825180142011416144727017516924651314119451864253773021191637944
|
10182786996978077550536910721424878007419319484852528528714095181773441781383505031325371134791602304584091945352648271472542802130432558579727782368355750
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.14344246,
1.41292974,
8.46595874
],
[
1.14286587,
10.46964051,
6.32096427
],
[
1.82672245,
5.64526157,
4.19144359
],
[
2.31369454,
7.01052177,
0.9933244
],
[
11.3107959,
4.99022488,
10.24725762
],
[
9.33224806,
8.54081592,
4.75525916
],
[
7.64883967,
0.41186102,
8.20164722
],
[
5.87346014,
2.62392949,
6.30497726
],
[
9.70843471,
2.40122666,
0.03752585
],
[
9.77123135,
0.80498795,
5.22705521
],
[
1.38401514,
9.92882654,
9.72722839
],
[
5.94150226,
6.44621949,
4.30233611
],
[
4.59214535,
10.71843564,
5.8905135
],
[
6.02412222,
2.60755897,
10.18797541
],
[
5.17582128,
6.42812597,
9.60442875
],
[
10.91286116,
5.93134803,
7.12491716
],
[
7.24063776,
4.87110609,
1.25683141
],
[
3.88671447,
0.93089008,
3.07210535
],
[
8.46323478,
7.83879297,
8.42566893
],
[
10.19008055,
5.94805346,
2.05094639
],
[
2.46190501,
2.15381554,
6.13266
],
[
4.1087748,
9.68016725,
0.17721151
],
[
0.86738976,
2.66487676,
3.12756339
],
[
9.32252119,
10.43934733,
10.98771494
],
[
2.97862182,
7.58680268,
6.7666644
],
[
2.41171601,
1.34618022,
0.02453664
],
[
2.89138179,
4.06396892,
8.72983555
],
[
3.67062277,
4.21531167,
0.62317063
],
[
7.09747392,
8.28960329,
0.45325592
],
[
7.45199439,
11.20740378,
2.24007637
],
[
3.46132064,
8.3886665,
3.72543117
],
[
8.42714245,
4.00066358,
4.77438662
],
[
1.13847227,
5.2314624,
8.33739677
],
[
7.59503008,
7.54851072,
4.66042391
],
[
6.14498813,
0.43539692,
6.67450575
],
[
10.71842193,
10.23380627,
5.31601904
],
[
3.45248971,
8.58385722,
1.6960925
],
[
0.25611176,
4.76897494,
3.19004904
],
[
10.45314253,
2.14504477,
3.99491032
],
[
3.61992144,
6.28116957,
8.13591351
],
[
9.71573547,
7.62210386,
6.60832135
],
[
7.98552969,
9.80520153,
7.95952848
],
[
1.15527841,
6.54881662,
5.99507914
],
[
8.32398621,
8.65469706,
10.2762598
],
[
9.34754194,
1.14755596,
7.26759597
],
[
1.88133145,
9.01240475,
7.89754032
],
[
3.55948735,
6.04036131,
11.06024888
],
[
2.91275952,
0.17567296,
6.59070605
],
[
9.96521887,
4.50926685,
0.42298698
],
[
1.88234228,
3.57208501,
4.84729137
],
[
2.08939084,
3.77838493,
10.63349041
],
[
4.08064806,
2.2213621,
10.67471422
],
[
8.78324837,
0.6955301,
0.96814935
],
[
5.5637118,
3.65876458,
0.80099054
],
[
8.49012649,
9.54943975,
1.32678708
],
[
11.08728051,
9.73802636,
10.97568432
],
[
3.00080894,
5.27657441,
2.16857602
],
[
2.40446827,
8.41847048,
10.76766866
],
[
6.68976666,
4.53202214,
5.58703493
],
[
10.29419867,
7.29688468,
3.50293748
],
[
8.49267201,
10.76415775,
4.08540398
],
[
0.8951185,
0.73008206,
10.17918843
],
[
3.11370531,
10.85230607,
10.18531092
],
[
10.01603009,
6.39485006,
8.93397457
],
[
9.76100767,
4.79350909,
6.04203514
],
[
8.41037653,
6.72372257,
1.34290031
],
[
6.07284563,
10.00528367,
1.14660768
],
[
6.21463734,
5.17189831,
2.87525066
],
[
5.39120658,
7.93042389,
3.31195569
],
[
2.19689061,
9.07978805,
5.25001681
],
[
9.59040639,
0.90223073,
9.82128021
],
[
6.32879877,
6.20457659,
11.31644334
],
[
4.58912829,
8.8152726,
6.37263077
],
[
0.16874687,
10.70929893,
8.16259811
],
[
4.89860325,
4.34966961,
9.44028949
],
[
1.87992568,
1.12657522,
4.00114645
],
[
1.64085946,
2.68020383,
7.95076576
],
[
0.38360331,
6.23321022,
0.62750226
],
[
3.37932618,
0.01467607,
1.36918736
],
[
5.93713505,
0.97835444,
2.76686617
],
[
4.4179109,
1.67732249,
5.04201509
],
[
6.80258995,
6.88137894,
8.44078675
],
[
6.6866431,
0.58963471,
9.94472122
],
[
3.69970233,
6.58663522,
4.9123077
],
[
0.48078865,
1.18602024,
6.38114594
],
[
1.83452069,
7.29318807,
3.02598207
],
[
8.78080754,
4.52152146,
2.87767054
],
[
10.59709626,
3.17992042,
9.686557
],
[
2.80571146,
2.47097659,
1.91936238
],
[
7.72434977,
3.21691582,
11.25849518
],
[
0.21494277,
2.0616322,
1.17998794
],
[
4.07812225,
10.42832288,
3.98960401
],
[
7.98194275,
2.13580144,
5.16856969
],
[
5.37081668,
8.37761271,
10.52708961
],
[
6.65345397,
2.5339434,
8.16806156
],
[
4.03387163,
3.25664323,
7.07767542
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2758"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6027706214087864464116699
|
6027706214087864464116699968853854956232105525965694096161856941315937704477107729347626423577837744421241790907455017380788133158790947797432298702221661
| 2025-04-16T17:45:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.713717
|
[
[
0.4185204,
0.6938907,
0.00374537
],
[
0.42809706,
-0.32791491,
0.20883296
],
[
-0.62515927,
0.23779744,
0.62819798
],
[
-1.75124261,
1.22196179,
-0.26845917
],
[
-0.41480692,
0.47919676,
1.4310588
],
[
0.23043487,
-0.35259983,
1.0311038
],
[
-0.71297275,
0.68530869,
0.11134122
],
[
0.55654285,
-1.30217858,
-0.43702704
],
[
0.22367757,
0.12370796,
0.06425631
],
[
-0.5500203,
0.30635509,
0.13364809
],
[
-0.57772602,
-0.31318068,
0.07172242
],
[
0.46090407,
1.00686643,
-1.11982856
],
[
0.94150857,
1.16091089,
-0.46005053
],
[
0.75329384,
0.54301442,
0.43178365
],
[
0.96351474,
1.51357634,
-0.56669103
],
[
-0.78856191,
0.3634531,
-1.93820879
],
[
0.32742958,
-0.52246464,
0.50247021
],
[
-1.4490932,
-0.50666932,
-0.48441362
],
[
-0.35781565,
-1.05795792,
-1.38816202
],
[
0.22044728,
-0.51392361,
-0.35364122
],
[
-0.70990334,
-0.6332359,
0.97763519
],
[
1.94535208,
2.87790654,
0.15550053
],
[
-1.29351785,
-0.50244808,
-1.47411913
],
[
-0.66646232,
-0.05913379,
0.88654784
],
[
-0.13537359,
0.01759489,
-0.19698696
],
[
-0.7553011,
0.27054043,
0.84976296
],
[
-0.91689122,
-1.05984752,
-0.41076305
],
[
-0.39777581,
-1.15226603,
0.60843992
],
[
0.48045339,
0.91528385,
-0.43762835
],
[
-0.69696608,
1.06966253,
-0.04350374
],
[
0.64508731,
-0.1757628,
-0.25980651
],
[
0.09624128,
0.93350084,
-1.10196085
],
[
1.21437063,
-0.76042008,
1.32871019
],
[
-0.25192964,
0.43396182,
-0.76704826
],
[
-0.28396878,
-0.0070218,
-0.6624046
],
[
0.15883582,
-0.88500609,
-0.0476976
],
[
-0.06434662,
-0.98623999,
-0.54725665
],
[
0.05387753,
1.22589267,
-0.27677487
],
[
-1.20634125,
-0.52824073,
0.57368598
],
[
-0.78335694,
-0.36536417,
0.25001494
],
[
-0.63083675,
1.2739075,
-0.59439457
],
[
0.09696018,
0.20991152,
-0.20931784
],
[
0.93001094,
0.74645212,
-1.11285739
],
[
-0.45199171,
0.23784574,
0.95958616
],
[
0.27256652,
0.18514268,
-0.89998351
],
[
-0.03426307,
-0.03312842,
-0.36923564
],
[
0.04719541,
-0.23840013,
0.30884642
],
[
-1.03092478,
0.47098836,
0.31422079
],
[
0.30725483,
-0.13151173,
0.08439227
],
[
0.32494074,
0.64821378,
0.19108458
],
[
0.52752026,
0.2242035,
-0.06072314
],
[
0.04533924,
-0.10676285,
0.3213391
],
[
-0.08058163,
-0.15672846,
-0.33516271
],
[
0.9233706,
0.37105329,
-0.41711782
],
[
0.58967636,
-0.05238947,
-0.56803326
],
[
0.65527664,
0.13674802,
-0.01593701
],
[
-0.18597847,
0.14700246,
-0.36116087
],
[
-1.4588579,
-1.36763718,
-0.38534627
],
[
-0.11353032,
-0.08067551,
0.62136425
],
[
-0.064028,
-0.05852459,
-0.21536869
],
[
0.37972093,
-0.61037995,
0.76542508
],
[
0.56583742,
0.34404979,
0.49842369
],
[
-0.5523627,
-0.17642501,
-0.11925841
],
[
0.55977713,
-0.5689345,
0.64242632
],
[
0.40135358,
-0.89362408,
0.37220227
],
[
0.11987782,
0.49598475,
-0.06940908
],
[
0.31598707,
-1.33838671,
-0.572715
],
[
-0.32528543,
0.58837514,
0.36353056
],
[
0.05484754,
-1.03897361,
0.34789011
],
[
0.02742323,
0.1578091,
0.78195175
],
[
0.87237899,
0.95427185,
-0.26264089
],
[
-0.00977167,
-1.21893556,
0.21824478
],
[
-0.40420255,
-1.26172338,
0.34990486
],
[
0.53838896,
-0.98784105,
-0.47237234
],
[
-0.45014133,
-0.49360636,
0.73451342
],
[
-0.13196084,
-0.54715774,
0.38011325
],
[
0.06169332,
0.56657708,
0.51322938
],
[
0.44702154,
-0.12366713,
-0.02173737
],
[
0.27438243,
-0.22838779,
-0.42424777
],
[
0.81463461,
0.64009888,
0.55212182
],
[
1.26754221,
0.28647593,
0.51973756
],
[
-0.46810254,
0.20497669,
0.35865443
],
[
-0.02343912,
0.20957654,
0.24350615
],
[
-0.28949873,
-0.61052863,
0.50741136
],
[
0.82847532,
-0.08314062,
0.20520269
],
[
-0.02998956,
-1.10814056,
-0.0480555
],
[
-0.02591458,
0.23624847,
0.11315458
],
[
-0.34767711,
-0.88700188,
0.12682719
],
[
0.22499444,
1.29277841,
-0.44265207
],
[
-0.93023805,
-0.732218,
-0.31803408
],
[
-0.274898,
0.31116746,
0.08177465
],
[
-0.08583725,
-0.15052711,
-0.4164394
],
[
0.93157099,
-0.08058992,
-0.30091011
],
[
0.20069208,
-0.08932816,
0.36427945
],
[
0.14108967,
0.10717103,
0.12537656
],
[
-0.06688949,
0.38556776,
0.05632739
]
] |
[
[
0.026249032562340586,
-0.003209523296771352,
-0.0015895991596284315
],
[
-0.003209523296771352,
0.02312133690448119,
0.004792888430843342
],
[
-0.0015895991596284315,
0.004792888430843342,
0.026793772055271278
]
] | true
| null | null | null | null | null | 3.4772
| 1.008657
| null |
CO_3256074613734837819279727
|
32560746137348378192797278513086946153186423136274307442788968548000236070398310834116604074713209788035232634573776108094451146949120330322570050876816
|
11186804770131720438547393624162153320107299407808233082944457780050045857213824944741094783558134181536097199897423331935321712587309336569040818694056716
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25572284,
1.49997853,
8.57171534
],
[
0.88948793,
10.38415474,
6.43069608
],
[
1.93392006,
5.72128354,
4.10074566
],
[
2.34931703,
6.94528508,
1.11866969
],
[
10.95380038,
5.23283464,
10.22282613
],
[
9.02817968,
8.65927816,
4.80865296
],
[
7.57913472,
0.30833226,
7.89265468
],
[
5.77906459,
2.7721599,
6.24178091
],
[
9.71699917,
2.41999723,
0.20001654
],
[
9.78029023,
0.91087122,
5.46422996
],
[
1.43634906,
9.98793768,
9.73157497
],
[
5.94496774,
6.53799032,
4.65948729
],
[
4.4208448,
10.62246528,
6.07552552
],
[
6.32214255,
2.51974396,
9.92880207
],
[
5.25609874,
6.29647738,
9.53171217
],
[
10.88301697,
5.9800242,
7.22298122
],
[
7.18412358,
4.92339706,
1.29570559
],
[
4.06253313,
0.99562136,
2.9065345
],
[
8.43068781,
7.91385442,
8.30408415
],
[
10.09479449,
6.00719451,
2.172868
],
[
2.51973286,
2.1839884,
5.81592517
],
[
4.07910815,
9.36524527,
0.18264709
],
[
0.74317335,
2.83130458,
3.24528887
],
[
9.37396483,
10.42329188,
10.96197443
],
[
2.79981613,
7.62205843,
6.85539801
],
[
2.99007034,
1.12910318,
11.01491651
],
[
2.94968286,
4.24389137,
8.59074185
],
[
3.65705552,
4.16678947,
0.63355167
],
[
7.11484994,
8.10909657,
0.36059004
],
[
7.46601788,
10.8303093,
2.18007042
],
[
3.47593655,
8.61381369,
3.80309762
],
[
8.57408968,
3.83903428,
4.86866072
],
[
0.92845819,
5.4260948,
8.60995983
],
[
7.64205883,
7.33953432,
5.43413618
],
[
5.85873026,
0.45795451,
6.83843087
],
[
10.41338691,
10.32288351,
5.41150506
],
[
3.77359978,
8.29171342,
1.861449
],
[
0.22612957,
4.85043385,
3.23023835
],
[
10.40246477,
2.50589993,
4.3224575
],
[
3.73915647,
6.24426956,
8.04918727
],
[
10.03472895,
7.7180152,
6.87871128
],
[
8.00098399,
9.73261355,
7.54282068
],
[
1.24497764,
6.21722807,
6.12033027
],
[
8.35814265,
8.76825043,
10.09029893
],
[
9.3922795,
1.14987999,
7.48879198
],
[
1.71537347,
8.86594639,
8.01286348
],
[
3.49565246,
6.00688124,
11.0081215
],
[
2.74089804,
0.11746263,
6.57843172
],
[
9.79838148,
4.63779573,
0.49971705
],
[
1.98227436,
3.77965723,
4.73523429
],
[
2.49554472,
3.41576055,
10.3870559
],
[
4.58900978,
1.75709205,
10.16141951
],
[
8.8358005,
0.65791044,
1.16935447
],
[
5.47305523,
3.76982851,
1.01905744
],
[
8.51483012,
9.37975672,
1.23835937
],
[
11.07355929,
9.62510903,
10.78888562
],
[
2.88341156,
5.19233081,
2.23724998
],
[
2.29920144,
8.63184308,
11.13811281
],
[
6.58563607,
4.39753957,
5.30254877
],
[
9.9470201,
7.52227952,
3.55901377
],
[
8.18724499,
10.37210191,
3.96267469
],
[
1.22775151,
0.74137286,
10.00935042
],
[
3.3974188,
10.66062921,
10.04312052
],
[
9.7500682,
6.30218679,
9.00138948
],
[
9.61476549,
4.96604773,
6.06767664
],
[
8.32620816,
6.69668697,
1.37727519
],
[
6.02330989,
9.71880351,
1.15416483
],
[
6.23097376,
5.70885547,
2.91735071
],
[
5.4535122,
8.40484272,
4.03273335
],
[
2.02282599,
8.99421028,
5.3258779
],
[
9.81086948,
0.8576843,
10.11405836
],
[
6.46290939,
6.21532539,
11.19686661
],
[
4.40572087,
8.86934605,
6.78594865
],
[
0.10039784,
10.82403125,
8.24524844
],
[
5.05210541,
4.30516215,
9.32975205
],
[
1.98049958,
1.41958631,
3.89432815
],
[
1.62061424,
2.69685974,
7.71597803
],
[
0.35545289,
6.37713086,
0.61711646
],
[
3.38184259,
11.13083697,
1.28218808
],
[
5.86308998,
0.72269077,
2.33547799
],
[
4.34806693,
1.85591621,
4.86660146
],
[
6.86168002,
6.74894204,
8.360022
],
[
7.12848223,
0.57168904,
9.74349921
],
[
3.70634688,
6.7337243,
4.88623682
],
[
0.30103139,
1.10192767,
6.21003732
],
[
1.7439867,
7.5000318,
3.07173442
],
[
8.69825136,
4.50279371,
2.95325587
],
[
10.76538814,
3.29215639,
9.75443699
],
[
3.11048013,
2.2666249,
1.51813108
],
[
7.82886443,
3.26142657,
11.24348398
],
[
11.28785231,
2.32266506,
1.46893794
],
[
3.95466413,
10.6011851,
4.12529827
],
[
7.83092698,
2.0209829,
5.43867729
],
[
5.30236715,
8.25631129,
10.34737721
],
[
6.75845682,
2.569716,
7.98270104
],
[
3.98073298,
3.30494791,
6.98824017
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3903"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6021507630429436470765395
|
602150763042943647076539528838209517270455978715362646281912407406993408938069335156309745140684175498613559407845826820720022267417143287977520187250493
| 2025-04-16T16:09:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.544861
|
[
[
0.70372309,
-0.69141109,
-0.2130142
],
[
-1.62183243,
0.64081528,
-0.91821292
],
[
-0.38956737,
0.14540767,
1.08598851
],
[
-0.17447158,
-1.30518115,
-0.32867817
],
[
0.51978821,
-0.44537744,
-0.06432289
],
[
1.23146406,
0.75190522,
-0.10886195
],
[
-1.04498955,
0.85120225,
-1.07951772
],
[
-0.61286952,
-0.40551523,
-0.13032504
],
[
0.35619702,
-0.43716055,
-0.07305354
],
[
0.02735994,
-0.7242335,
1.18071063
],
[
-1.02197611,
-0.38426315,
-1.20246276
],
[
-0.15390901,
-0.68379542,
-0.29691438
],
[
1.07681988,
0.16587527,
-1.33242448
],
[
-0.86590552,
0.45889728,
1.04310095
],
[
0.60780619,
-0.82129299,
1.64122553
],
[
1.33314195,
1.02140796,
-0.90013296
],
[
-0.82355451,
-0.14374844,
-1.03469066
],
[
-0.94571622,
-0.66764622,
0.10736279
],
[
0.60825841,
0.00402311,
1.08921325
],
[
0.14622418,
0.25805699,
0.93383946
],
[
0.09877105,
0.31484213,
-0.12480698
],
[
0.39572291,
-0.33357504,
-0.0748806
],
[
1.35805083,
0.37809711,
-1.02883212
],
[
1.51490099,
-0.49429867,
1.4918071
],
[
-0.45180785,
-1.14031122,
0.30905677
],
[
-0.02574528,
0.86959359,
-0.20923862
],
[
-0.77909935,
0.4088701,
0.12380414
],
[
0.61923575,
1.38794835,
-0.10377378
],
[
-0.79508904,
1.42145902,
-1.68855816
],
[
-0.48737146,
-0.76526816,
1.3068498
],
[
1.20205428,
-0.36318191,
1.24123373
],
[
-0.42678869,
1.20434342,
0.13254939
],
[
0.24732329,
0.27433519,
0.36822118
],
[
-0.03328288,
-0.43434456,
0.08635229
],
[
-0.03793679,
-0.85437496,
0.20743545
],
[
0.51437795,
0.47571863,
0.10156695
],
[
-0.12647042,
-0.16594327,
-0.05228679
],
[
-0.56348336,
0.53021695,
0.32241147
],
[
-1.02703254,
-0.20298183,
0.0209457
],
[
-0.05574026,
0.52823478,
-0.45995
],
[
0.61552431,
-0.00732869,
-0.41311688
],
[
-0.49299575,
-0.501401,
0.05210969
],
[
-0.78412768,
0.22418996,
0.71992851
],
[
-0.12097982,
-0.03735451,
-0.47832919
],
[
0.65598499,
0.13590336,
-0.00658002
],
[
0.4306217,
-0.58647955,
-0.57445313
],
[
0.40797589,
0.46981919,
-0.55961858
],
[
-0.07060917,
0.92581174,
-0.26357167
],
[
0.23518815,
0.05767151,
-0.39971853
],
[
0.73955207,
0.30423373,
0.22271975
],
[
0.23579523,
-0.14498326,
-0.21721266
],
[
0.65132185,
0.5332633,
-0.78682989
],
[
0.85502289,
0.97565288,
-1.25034929
],
[
-0.69040141,
-0.24073546,
0.62877436
],
[
-0.0682545,
0.19204479,
-0.61678959
],
[
-1.530651,
-0.0912442,
0.08737686
],
[
0.3480836,
-0.37308653,
0.91986967
],
[
0.0921146,
0.91749049,
0.0982882
],
[
0.59786026,
-0.38841333,
0.0371452
],
[
-0.18539413,
-0.38760354,
-0.77927871
],
[
-0.36074482,
-0.08143033,
0.29667859
],
[
0.97186489,
0.05950235,
0.33154469
],
[
1.06602131,
0.54729714,
-0.25397732
],
[
-1.1235784,
0.78647825,
-0.67116226
],
[
-0.72836971,
-0.95736047,
-0.22217308
],
[
1.93489724,
-1.96133035,
1.91542049
],
[
-1.04557308,
-0.82411271,
-1.01207316
],
[
0.08235708,
0.01869823,
0.30550143
],
[
-1.24567142,
0.12315665,
-0.11864026
],
[
0.68329012,
-0.62158423,
-0.23049108
],
[
-0.04817843,
0.11615768,
0.67320528
],
[
-0.3936647,
0.8985787,
-0.21521391
],
[
-0.17773586,
0.18289641,
-0.27917073
],
[
-0.32181258,
0.32564932,
0.9464545
],
[
0.30929497,
-0.19684571,
0.58971211
],
[
0.52968634,
-0.73539203,
0.1221358
],
[
-0.1266212,
-0.51862043,
-0.51360246
],
[
-0.28233146,
0.46779414,
0.78563664
],
[
0.19407483,
0.6552634,
0.70015565
],
[
1.28693093,
0.42987281,
-0.37159908
],
[
-0.67656606,
0.17757755,
0.45411668
],
[
-0.2156604,
0.17360418,
-0.39473265
],
[
-1.25157263,
-0.09285545,
0.17567807
],
[
0.32957129,
0.13571942,
-0.53396027
],
[
-0.21557781,
-0.37054175,
0.40950784
],
[
0.77527289,
0.17554384,
-0.31172338
],
[
0.33563585,
0.14499539,
0.16249322
],
[
0.04040847,
-0.56012607,
0.14071348
],
[
-0.13930488,
-0.05487983,
0.14406568
],
[
-0.73374751,
-0.3525982,
-0.60935524
],
[
-0.48133574,
0.0091606,
-0.12012691
],
[
-0.46676167,
0.26668626,
0.43182374
],
[
-0.74938037,
0.46944665,
-0.10977392
],
[
-0.13855019,
-0.4800945,
-0.2587938
],
[
0.18233111,
-0.24973407,
0.83189407
],
[
0.22744747,
-0.60352479,
-0.90460012
]
] |
[
[
0.020165066735194245,
-0.006001635634402586,
0.008936819483017139
],
[
-0.006001635634402586,
0.017149460897937976,
0.007650379865036164
],
[
0.008936819483017139,
0.007650379865036164,
0.023335855319953
]
] | true
| null | null | null | null | null | 3.355515
| 1.031232
| null |
CO_1115083425283891243414943
|
11150834252838912434149435909761875070005923761859330275941656152428276858265967066553734925492842680167525819776256004197485289970817580762469913204380223
|
9156298217661522762372488833000660203291046932435174122815373077099549374141263710714031422553508093765538339231458810940096278934861510778540809429213151
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03713623,
1.67088957,
8.85772057
],
[
1.0799983,
10.35979677,
6.53587646
],
[
1.90644816,
5.63099506,
4.04271876
],
[
2.27204394,
7.04843442,
1.02335361
],
[
10.89227503,
5.32500892,
10.27285686
],
[
9.1082157,
8.54575096,
4.96378544
],
[
7.68814642,
0.22934184,
7.74235424
],
[
5.89046206,
2.59765003,
6.14450697
],
[
9.68528288,
2.4990724,
0.28008792
],
[
9.80834401,
0.58877253,
5.22574812
],
[
1.44813507,
10.03355113,
9.84142959
],
[
5.83560732,
6.6419947,
4.51757232
],
[
4.45247067,
10.26468032,
6.12277451
],
[
6.28413972,
2.88993262,
9.91587006
],
[
5.1689984,
6.55470844,
9.39852095
],
[
10.82638814,
5.82771017,
7.16805567
],
[
7.33696058,
5.04493324,
1.24754129
],
[
4.0142007,
1.00841661,
3.02316996
],
[
8.24638422,
7.89907264,
8.13052846
],
[
10.20945827,
6.10133118,
2.08509207
],
[
2.43723797,
2.09251474,
5.85154335
],
[
4.22120361,
9.51790383,
0.31356255
],
[
0.45292351,
2.80363532,
3.38036442
],
[
9.20666701,
10.53775321,
10.81359345
],
[
2.69691049,
7.60096462,
6.97515103
],
[
3.13248461,
1.13059789,
11.09958327
],
[
2.99566532,
4.1013868,
8.58669675
],
[
3.70723523,
4.10554271,
0.71893321
],
[
7.23623657,
8.13137727,
0.37744808
],
[
7.54103378,
10.97791987,
2.25050431
],
[
3.22889671,
8.63406266,
3.71563994
],
[
8.57048258,
3.70824401,
4.78262671
],
[
0.84907101,
5.20104222,
8.64266881
],
[
7.43391446,
7.56525002,
5.13032611
],
[
5.85890258,
0.31549356,
6.60036245
],
[
10.57290144,
9.95645218,
5.62271622
],
[
3.779409,
8.23386258,
1.83542332
],
[
0.21500101,
4.82570246,
3.00171711
],
[
10.11932705,
2.36444674,
4.27335228
],
[
3.46694111,
6.12413122,
8.23266776
],
[
9.64673861,
7.47146501,
6.73912407
],
[
8.10896119,
9.66858924,
7.199169
],
[
1.20806075,
6.35331558,
5.99919109
],
[
8.39291044,
8.66345638,
10.04867812
],
[
9.45528404,
0.94207099,
7.18870321
],
[
1.504273,
8.82661246,
8.08916347
],
[
3.3800856,
5.90363244,
11.10728986
],
[
2.90067179,
0.03262163,
6.68087613
],
[
9.66614036,
4.72716199,
0.64414412
],
[
1.57003176,
3.78053675,
4.96739379
],
[
2.75855175,
3.25051055,
10.44038886
],
[
5.0037706,
1.53527111,
10.54912536
],
[
8.62354362,
0.80313285,
1.15945471
],
[
5.66818782,
4.01069556,
0.61437244
],
[
8.6240905,
9.53600132,
1.17231103
],
[
11.15410039,
9.90942378,
10.84493665
],
[
2.74072663,
5.20996719,
2.15150907
],
[
2.36279535,
8.46764877,
10.97608776
],
[
6.52784335,
4.3856866,
5.3180485
],
[
10.00106353,
7.40257466,
3.69773246
],
[
8.67969662,
10.58371232,
3.97464572
],
[
1.27567789,
0.89706174,
10.22362984
],
[
3.34049335,
10.63414378,
10.14916818
],
[
9.78297885,
6.19648842,
8.97385006
],
[
9.82468678,
4.65652088,
6.03178677
],
[
8.38418771,
6.91509149,
1.27392045
],
[
6.16542902,
9.72003628,
1.336937
],
[
6.12633641,
6.09907456,
2.66989711
],
[
5.14973929,
8.56765472,
4.57371364
],
[
2.21089665,
9.0120396,
5.50985905
],
[
9.9633427,
1.05472649,
10.17836432
],
[
6.7050645,
6.13474395,
10.91948827
],
[
4.34079495,
8.70798458,
7.34045677
],
[
0.42037982,
11.06648693,
8.21984056
],
[
5.05577891,
4.39561151,
9.24089313
],
[
2.0785641,
1.701011,
3.73418053
],
[
1.56058495,
2.70483903,
7.8299992
],
[
0.3328919,
6.40966514,
0.50857981
],
[
3.37415118,
11.0764149,
1.29767909
],
[
5.8894833,
0.61652517,
2.83991741
],
[
4.43906238,
1.95833615,
4.83974408
],
[
6.64032189,
6.8226044,
8.14428525
],
[
7.81994728,
11.30060735,
9.59909966
],
[
3.60280022,
6.56478766,
4.88307565
],
[
0.5639488,
0.92405043,
5.64502988
],
[
1.54005682,
7.42225284,
3.06725483
],
[
8.50909454,
4.52642557,
2.95620008
],
[
10.71433208,
3.3791278,
9.94054175
],
[
3.46629907,
2.28139819,
1.49795485
],
[
7.87158715,
3.27490919,
11.15442045
],
[
11.26022441,
2.38176906,
1.53950972
],
[
3.72452639,
10.55061893,
4.02771255
],
[
7.85257582,
1.90869595,
5.35729032
],
[
5.40232404,
8.33465446,
10.48125443
],
[
6.77272752,
2.36311563,
7.99015736
],
[
3.97161246,
3.20180786,
7.08005633
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4839"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6021204306062468433146415
|
6021204306062468433146415838639488105845753558017284292800738140769481143660933257034240641566293181905235457667699938549143385940138804238122556240801469
| 2025-04-16T20:58:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.706099
|
[
[
0.82855193,
0.82681533,
-0.05333946
],
[
-0.00849094,
-0.81753568,
0.2664887
],
[
-1.33654126,
-1.5177999,
0.01001733
],
[
0.01493808,
-1.60515897,
1.09639569
],
[
0.67803347,
-0.85653145,
0.02344722
],
[
0.57071295,
0.15456817,
0.20575742
],
[
-0.99466496,
-0.19533894,
-0.26842366
],
[
0.08921842,
-0.61120644,
0.90926141
],
[
-0.0639709,
1.6220472,
0.95645467
],
[
-0.37616739,
0.16909653,
1.17454469
],
[
-0.51807475,
-0.74195951,
-1.45627776
],
[
0.04835762,
0.33415554,
0.52810153
],
[
-0.18075656,
0.80364445,
0.44110211
],
[
0.44446363,
-0.04103691,
0.11121599
],
[
0.79439709,
-1.46656628,
-0.84958637
],
[
-0.26820876,
1.2124656,
0.43820474
],
[
1.15195525,
0.06609822,
-1.20960078
],
[
0.13829248,
-0.48693166,
0.53853479
],
[
0.37396274,
-1.1636193,
-0.37107767
],
[
1.45387471,
-0.43999911,
0.06091718
],
[
0.15562662,
0.06911889,
0.29700304
],
[
-0.63434899,
0.12270467,
0.09347573
],
[
-0.1331478,
1.04004917,
1.22594552
],
[
-0.77311607,
-0.07822094,
0.62692581
],
[
-0.87880233,
0.62608287,
1.20458998
],
[
-0.68759563,
0.75332498,
0.13871954
],
[
-0.59496593,
1.27089002,
0.1867224
],
[
-0.42413355,
2.17942266,
-0.34289772
],
[
0.34140875,
-0.70970704,
0.70174096
],
[
0.10091224,
0.98255237,
-0.37846353
],
[
-0.20728053,
1.67912955,
0.69678047
],
[
-0.16062136,
-0.72356045,
-0.6134764
],
[
0.20798381,
-0.24016542,
-0.88301929
],
[
-0.80055986,
-0.28104491,
-0.15127172
],
[
0.43105005,
-0.38600848,
0.0844874
],
[
0.12254773,
0.26958024,
-0.26028096
],
[
-0.4839148,
-0.01431724,
0.14710714
],
[
-0.21835633,
-0.19294132,
0.76704386
],
[
1.09264289,
0.32222127,
-0.06824609
],
[
-0.97546807,
-0.58700964,
-0.54794854
],
[
-0.42222422,
-0.50078997,
0.29625181
],
[
-0.3192465,
-0.74437501,
0.07888965
],
[
1.29721945,
-0.16941539,
-0.26473189
],
[
0.18890554,
0.62089578,
-0.17997315
],
[
0.60639907,
0.9088544,
-0.85391614
],
[
0.25209358,
0.52460187,
-0.55483943
],
[
0.02765466,
1.24215111,
-0.04892088
],
[
0.18900865,
-0.57644008,
-0.62845825
],
[
-0.378253,
-0.50697602,
0.99532616
],
[
0.37998284,
-0.40261817,
-0.68983751
],
[
0.45437982,
-0.90026105,
0.83163582
],
[
-0.54625856,
0.21290106,
-0.00494826
],
[
0.2059381,
-0.46032335,
0.39642626
],
[
-0.57374895,
-0.76272625,
-0.38400884
],
[
-0.58892081,
-0.65780684,
0.45246579
],
[
-0.0821866,
-0.47434648,
0.40079036
],
[
-0.1423606,
0.44276225,
0.46594817
],
[
-0.15376282,
0.17201025,
0.23708938
],
[
0.57444226,
0.89633857,
-0.07263481
],
[
-0.39248489,
-0.43677956,
-0.58154931
],
[
0.53448684,
-0.04854281,
-0.69965071
],
[
0.26519783,
0.15152738,
0.18359958
],
[
0.90347245,
0.45938076,
-0.27545772
],
[
-0.16003488,
0.65084379,
-1.26567589
],
[
-0.32265428,
-0.27168444,
-0.16695464
],
[
-1.74317323,
1.10969174,
-0.66206353
],
[
0.90101404,
-0.19133648,
0.08564299
],
[
0.49331444,
0.55885087,
0.86208251
],
[
0.80818666,
-0.4203086,
-0.39719694
],
[
0.24756643,
-0.14570585,
0.20989441
],
[
0.11015234,
-0.83193338,
-0.27602016
],
[
-0.23988029,
0.16419322,
0.7431235
],
[
0.09168329,
0.46635721,
-0.24638672
],
[
0.09985982,
-0.23659657,
-0.83351025
],
[
0.30759731,
-0.44044604,
0.81522425
],
[
-0.2577863,
0.52996272,
-0.04806509
],
[
-0.78909844,
-0.25578077,
0.01787017
],
[
0.19465246,
0.93406936,
0.27498613
],
[
0.07911554,
-0.94023952,
-0.43749821
],
[
0.75828957,
-0.13549732,
-0.26862501
],
[
-0.03287749,
0.50606504,
-0.07023077
],
[
-0.06344132,
0.42070265,
-0.04370758
],
[
-0.17998119,
0.06504338,
-0.14113387
],
[
-0.38381563,
-0.21963615,
-0.41651105
],
[
-0.04917107,
0.11104531,
0.23161145
],
[
0.33084205,
-0.45492336,
-0.01756989
],
[
-0.18001478,
-0.04589641,
-0.09550798
],
[
0.14981692,
0.50767045,
0.25957335
],
[
-0.39082171,
-0.19203498,
-0.61739809
],
[
0.80408829,
0.04489591,
-0.07589265
],
[
-1.10214455,
-0.57729096,
-1.51276302
],
[
-0.43486589,
-0.36698208,
-0.88674069
],
[
-0.95199977,
-0.277088,
0.96773991
],
[
1.06464143,
0.45952514,
0.50635521
],
[
-0.08393793,
-0.09098231,
-0.43777525
],
[
0.39376679,
-0.6181693,
-0.74476415
]
] |
[
[
0.02490470288480195,
-0.010561815857449317,
0.006041281407019268
],
[
-0.010561815857449317,
0.016729088511238374,
0.010013053362362483
],
[
0.006041281407019268,
0.010013053362362483,
0.026547732920208147
]
] | true
| null | null | null | null | null | 2.246631
| 0.986069
| null |
CO_4861957631533607055914517
|
4861957631533607055914517618610037171006741102869676678838954281141233945995501467276562972132511954526795490773829835808517122457486597945979065271198051
|
6420661642197202061970141920238722338805756396907655113661167573205697740976118666813650408523641956514064776928302593481943630100697969115778169517408768
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12027655,
1.5932792,
8.86613299
],
[
1.07291292,
10.49207982,
6.37923567
],
[
1.91798686,
5.71038927,
4.08353778
],
[
2.20316979,
7.01661288,
0.86692967
],
[
10.710824,
5.35521067,
10.33225701
],
[
9.12746778,
8.60678642,
5.02290893
],
[
7.58943974,
0.26569758,
7.80795948
],
[
5.82744653,
2.50998378,
6.07481323
],
[
9.63527164,
2.47152278,
0.21639783
],
[
9.70254481,
0.64169139,
5.23239913
],
[
1.46375671,
10.01508974,
9.76317219
],
[
5.96483649,
6.35181702,
4.54087448
],
[
4.51500221,
10.17539009,
5.98081523
],
[
6.18633533,
2.95503562,
9.90547022
],
[
5.14738988,
6.5935049,
9.49742487
],
[
10.90425082,
5.9086512,
7.2307934
],
[
7.24897721,
5.07468192,
1.26876018
],
[
3.95439324,
0.92803095,
3.01998998
],
[
8.27907655,
7.96960952,
8.19523085
],
[
10.0504862,
6.16174726,
2.31474593
],
[
2.45168927,
2.13654092,
5.84880172
],
[
4.21746735,
9.50266105,
0.34256541
],
[
0.50325458,
2.79546026,
3.31199092
],
[
9.25515466,
10.60903648,
10.83156393
],
[
2.75792647,
7.55162114,
6.87981467
],
[
3.30381756,
1.11393609,
11.01951643
],
[
3.03860885,
4.11743489,
8.56599211
],
[
3.69287185,
4.03805756,
0.81913947
],
[
7.22895507,
8.21348355,
0.27841307
],
[
7.45131892,
10.9467304,
2.31651447
],
[
3.49137986,
8.38692719,
3.68060082
],
[
8.60339254,
3.90400393,
4.90193731
],
[
0.82521437,
5.39883817,
8.83457895
],
[
7.68237639,
7.19802301,
4.98606931
],
[
5.82253676,
0.32226863,
6.55152472
],
[
10.58360152,
10.07242237,
5.49508418
],
[
3.93114636,
8.04852347,
1.73329172
],
[
0.20444674,
4.90005626,
3.0866014
],
[
9.9727656,
2.36526462,
4.10480051
],
[
3.58470115,
6.23015078,
8.20967682
],
[
9.82244183,
7.65682406,
6.76372891
],
[
7.99730823,
9.67571927,
7.15334005
],
[
1.0156409,
6.47333994,
5.98599918
],
[
8.38645973,
8.61329049,
10.07498228
],
[
9.39414695,
0.76274889,
7.24613486
],
[
1.5573839,
8.67971633,
8.08923349
],
[
3.30646697,
5.76501821,
11.05844828
],
[
2.87977444,
0.16626173,
6.58972944
],
[
9.50044545,
4.73069511,
0.50976115
],
[
1.66729527,
3.86070488,
5.04440132
],
[
2.90185471,
3.20965267,
10.33963504
],
[
5.17100871,
1.40965153,
10.44891378
],
[
8.62632809,
0.83364786,
1.10062047
],
[
5.61008229,
4.09420172,
0.74439071
],
[
8.57907389,
9.62310517,
1.11837772
],
[
11.05095763,
9.88809805,
10.60410393
],
[
2.81937331,
4.99740555,
2.33001352
],
[
2.29119474,
8.56891083,
11.04801376
],
[
6.46092932,
4.32425244,
5.27444196
],
[
10.17287108,
7.6306647,
3.70761658
],
[
8.32649537,
10.56666565,
4.19447946
],
[
1.39104853,
0.86056268,
10.21104464
],
[
3.37696782,
10.60315043,
10.14344234
],
[
9.60304949,
6.27498726,
9.04109332
],
[
9.84490357,
4.58814658,
6.26280652
],
[
8.44191109,
6.89428794,
1.43725077
],
[
6.04172981,
9.717492,
1.24920878
],
[
5.97913223,
5.87545063,
2.66499991
],
[
5.19638895,
8.41522977,
4.75840243
],
[
2.31383412,
9.03617562,
5.3892869
],
[
9.97224342,
1.08602562,
10.18511662
],
[
6.71337268,
6.25273602,
10.95830139
],
[
4.3005832,
8.72684998,
7.29739077
],
[
0.44646634,
11.03874868,
8.21062091
],
[
5.05884491,
4.47355826,
9.19515313
],
[
2.05390136,
1.50581926,
3.76057045
],
[
1.6652027,
2.67768323,
7.82300445
],
[
0.27338094,
6.29645902,
0.61277702
],
[
3.44197022,
11.15732331,
1.33053887
],
[
5.92931868,
0.78834427,
2.76806449
],
[
4.35521758,
1.88962095,
4.86983412
],
[
6.64549088,
6.89536153,
8.21348411
],
[
7.70110244,
11.12574309,
9.65458999
],
[
3.67796364,
6.51702306,
4.90945764
],
[
0.44114055,
1.01327121,
5.69507942
],
[
1.74288151,
7.45179657,
2.9770486
],
[
8.62483496,
4.80406573,
3.09754552
],
[
10.68978683,
3.33109753,
9.87311064
],
[
3.51964743,
2.23338207,
1.52689075
],
[
7.69413794,
3.14973068,
11.16266938
],
[
11.31918203,
2.53931157,
1.5250983
],
[
3.93362912,
10.4507921,
4.03274468
],
[
7.85944515,
2.07908548,
5.27568459
],
[
5.23103029,
8.33931974,
10.4058821
],
[
6.7668118,
2.29923894,
8.07207749
],
[
4.01938453,
3.26004822,
7.03401575
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5556"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6035023939363287235147656
|
6035023939363287235147656597105422030546628585661225052787247587929497469970100212872696216964541777235013623761992694255475561138271520756622207587435375
| 2025-04-16T19:57:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.322287
|
[
[
-1.08483166,
1.16841477,
0.97649029
],
[
-1.08086785,
0.08306529,
0.45770499
],
[
-1.47357888,
-0.25828896,
-0.56315265
],
[
-2.42137105,
1.05920141,
0.70494909
],
[
-0.06821237,
-0.87612799,
0.04062666
],
[
-0.10760636,
-1.2937878,
-0.45578206
],
[
-1.00858076,
-0.10385357,
1.60834557
],
[
0.48702223,
0.06985937,
0.4013942
],
[
0.70045971,
-0.92020495,
-0.25708611
],
[
-0.69148867,
0.96507706,
0.1907648
],
[
0.06068267,
-0.56666338,
-0.10892292
],
[
0.26345354,
0.42051019,
0.90887209
],
[
-0.1672605,
-0.2640627,
0.56700119
],
[
0.02577314,
-0.23951353,
0.37869031
],
[
0.20181124,
0.7942554,
-0.99931816
],
[
-1.24986919,
-0.73091199,
-1.29513712
],
[
-0.80196403,
0.24889758,
-1.28939882
],
[
-0.13031081,
0.07929995,
-1.53193644
],
[
0.63194439,
-0.43374107,
-0.00557201
],
[
0.6163153,
0.58200699,
-0.25791958
],
[
-0.36675735,
-0.01748961,
-0.32738184
],
[
-0.24540295,
0.45719672,
0.05399354
],
[
-0.42025099,
-0.773064,
0.05615845
],
[
0.76953245,
1.95886656,
0.5999374
],
[
-0.69851217,
-0.36230477,
0.34967096
],
[
1.15183095,
-0.51385274,
0.25661149
],
[
-0.46258796,
1.91298022,
0.5292789
],
[
0.74359178,
-0.17260545,
0.12412874
],
[
-0.92143494,
0.47074169,
-0.09013476
],
[
-0.36773389,
0.294612,
0.71131286
],
[
0.81709557,
-0.46167347,
0.00133972
],
[
0.25312846,
-0.63287763,
0.47752732
],
[
-0.10890885,
-0.04055403,
0.5428059
],
[
0.56818281,
0.16513022,
-0.07734514
],
[
1.01146901,
0.66111763,
-0.37333007
],
[
1.36599623,
0.99363685,
0.4906114
],
[
0.12371813,
0.15980876,
0.85777251
],
[
0.49939258,
0.38974085,
0.7043718
],
[
-0.17974785,
-0.24377776,
0.19483979
],
[
-0.80313177,
0.8629613,
-1.08620702
],
[
-0.58403599,
-0.03084777,
0.38676
],
[
-0.13276422,
0.20680937,
0.18211206
],
[
0.29551187,
-0.38413571,
0.15615697
],
[
-0.15806449,
-1.28918346,
-1.79070781
],
[
0.84852137,
-0.18843633,
-0.60740915
],
[
0.80860013,
-0.15161272,
-0.05601775
],
[
1.88509555,
-0.36796799,
-1.37174427
],
[
0.12372414,
-0.65702655,
0.36856353
],
[
0.13868235,
-0.4617583,
0.53959655
],
[
-0.11146526,
-0.01923304,
-0.30184431
],
[
0.55126461,
-0.48960723,
-0.43610652
],
[
-0.92369704,
-0.17437169,
-0.48048342
],
[
0.37435441,
-0.49710869,
-0.61452046
],
[
-0.04715287,
0.16775981,
0.08354686
],
[
0.78340555,
-0.53472425,
0.02358098
],
[
0.01631524,
-0.07816616,
-0.03738174
],
[
0.30765317,
-0.07474024,
0.03761114
],
[
-0.27928408,
-0.44063563,
0.08053992
],
[
-0.6967951,
-0.50910483,
-0.27235625
],
[
-0.36890748,
0.43049052,
0.63807002
],
[
-0.28050576,
0.17098122,
-0.20288241
],
[
-0.04676463,
0.1515899,
-0.40164157
],
[
-0.19256621,
0.73323743,
-0.21576231
],
[
0.26919443,
0.54053946,
0.44588142
],
[
1.08159533,
0.79185939,
0.47468816
],
[
-0.23293847,
-0.44436758,
0.59579315
],
[
-0.59170573,
-0.14167128,
-0.63725528
],
[
0.090108,
-0.32035968,
-0.38068105
],
[
-1.18633822,
0.22863025,
0.02568073
],
[
0.2493179,
-0.01902462,
-0.7688189
],
[
0.18136452,
0.09077039,
-0.21782344
],
[
-0.00287424,
-0.5960775,
0.31467794
],
[
0.70451967,
0.86744078,
0.10739434
],
[
0.39296055,
0.41853249,
0.35217518
],
[
-0.02516176,
-0.68272506,
0.55100251
],
[
0.07677984,
0.08449899,
0.00011144
],
[
0.33785991,
-0.13602428,
0.00003145
],
[
0.71605265,
0.18948242,
0.00087558
],
[
-0.32414895,
0.24958251,
0.99564303
],
[
-0.67107887,
0.05802182,
0.39528912
],
[
0.28803714,
0.6356754,
1.00618888
],
[
0.03880882,
0.13341941,
-0.10411951
],
[
0.76370328,
-0.60984346,
-1.04558584
],
[
0.95053672,
-0.35571627,
0.16668355
],
[
-0.44556393,
-0.585187,
0.31223249
],
[
0.54573656,
0.58667895,
0.55303258
],
[
-0.07156752,
-0.06769593,
-0.26036438
],
[
0.04821703,
-0.38891959,
0.20427683
],
[
-0.35045199,
-0.86089235,
0.03914118
],
[
-0.77888577,
0.72073022,
0.13036899
],
[
0.27668169,
-0.41745977,
-0.04309535
],
[
0.36932596,
-0.50669799,
-0.55226956
],
[
-0.19976066,
0.43404237,
-0.4768657
],
[
-0.05617451,
-0.2666667,
0.33587728
],
[
-0.17012825,
0.50873715,
-0.51848805
],
[
-0.02574292,
-0.72636795,
-1.14476388
]
] |
[
[
0.04415606161115693,
-0.000035917656800700214,
-0.0033677980129966957
],
[
-0.000035917656800700214,
0.03074167820237363,
0.006385130726031875
],
[
-0.0033677980129966957,
0.006385130726031875,
0.034514935296202275
]
] | true
| null | null | null | null | null | 2.735306
| 0.936428
| null |
CO_1052701434399916176406869
|
10527014343999161764068695017749984172758999044887702035665935327591802376260525313756192612511002703154615968984659597235514510142852126519840808618119618
|
726423825423139304509494907710872207754138072119968587789918598277630746754912712781342681786989924338583996333084533383620560151423510207361167082138045
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26026191,
1.33880921,
8.35557549
],
[
1.0514271,
10.26761592,
6.39491803
],
[
2.01162628,
5.68157788,
4.10018814
],
[
2.35374462,
7.05250297,
0.96153255
],
[
11.22389077,
5.10589585,
10.14686896
],
[
9.21210995,
8.5873184,
4.7710146
],
[
7.5167072,
0.50669582,
8.17432341
],
[
5.89903298,
2.62291618,
6.24117013
],
[
9.64819865,
2.48044265,
11.32449571
],
[
9.72907964,
0.66236986,
5.33173324
],
[
1.40673055,
9.97147312,
9.74411327
],
[
5.93565904,
6.57319543,
4.42779412
],
[
4.4601554,
10.53122455,
6.03118381
],
[
6.08075456,
2.70491562,
10.16561971
],
[
5.19830217,
6.38748177,
9.73919058
],
[
10.8992836,
6.01480083,
7.07953041
],
[
7.36284725,
4.91098237,
1.28013743
],
[
3.96907158,
1.01806644,
3.10648963
],
[
8.29005047,
8.04759807,
8.27115277
],
[
10.22690907,
5.95345675,
2.02261832
],
[
2.47660012,
2.13641369,
5.95358273
],
[
4.26996973,
9.64318714,
0.15952575
],
[
0.73423502,
2.79670628,
3.06706608
],
[
9.41870738,
10.36036654,
11.15384548
],
[
2.82640171,
7.47374679,
6.89761407
],
[
2.54313959,
1.27382993,
11.30083349
],
[
2.89572531,
4.0447676,
8.62734582
],
[
3.59336497,
4.15920003,
0.6561922
],
[
7.25810158,
8.14428185,
0.47029477
],
[
7.4932241,
11.03707213,
2.30332177
],
[
3.34677412,
8.57825487,
3.68995404
],
[
8.60763954,
3.78921088,
4.7447535
],
[
1.0530785,
5.20068794,
8.2658936
],
[
7.52812138,
7.49864053,
5.07715777
],
[
5.78569657,
0.32940704,
6.94446063
],
[
10.55182032,
10.03642872,
5.40074176
],
[
3.65238921,
8.46598355,
1.67514552
],
[
0.27133607,
4.75373205,
3.00678799
],
[
10.30268711,
2.27811533,
4.17672673
],
[
3.61981415,
6.11044014,
8.29766619
],
[
9.76944275,
7.7327972,
6.66368342
],
[
7.86691711,
9.84983781,
7.69303104
],
[
1.13827559,
6.54366518,
5.85317175
],
[
8.34914699,
8.93630211,
10.28650285
],
[
9.3246533,
1.05566787,
7.35507722
],
[
1.57352726,
8.75732104,
7.91985138
],
[
3.61599802,
6.07991754,
11.2445272
],
[
2.80331039,
0.13008285,
6.59089276
],
[
9.80336547,
4.63173998,
0.25860958
],
[
1.98902654,
3.8178342,
4.91713828
],
[
1.96580685,
4.07342049,
10.56451542
],
[
4.10306278,
2.30681592,
10.7135628
],
[
8.74213887,
0.7995799,
1.22548458
],
[
5.58008006,
3.87374553,
0.84843066
],
[
8.55974907,
9.49687516,
1.43263648
],
[
11.22544881,
9.72146596,
11.01725142
],
[
2.89063744,
5.26893965,
2.22278849
],
[
2.47697706,
8.57422246,
10.83369298
],
[
6.72079093,
4.37875234,
5.39753108
],
[
10.07924661,
7.40676274,
3.43445533
],
[
8.4862579,
10.57580079,
4.13181492
],
[
0.99950456,
0.76864116,
10.12017711
],
[
3.22487053,
10.8557106,
10.16562537
],
[
9.98996261,
6.19248388,
8.8914474
],
[
9.70073367,
4.6718288,
6.06089046
],
[
8.55721182,
6.7667496,
1.19176761
],
[
6.1460147,
9.74432083,
1.31336179
],
[
6.2875285,
5.87784729,
2.70383308
],
[
5.33922966,
8.3430969,
3.8865119
],
[
2.1726056,
8.99037058,
5.38213354
],
[
9.44921707,
0.72509014,
9.97889602
],
[
6.63744679,
6.21119905,
11.14952348
],
[
4.34720906,
8.70179332,
6.78274375
],
[
0.11241169,
10.65587601,
8.17834891
],
[
4.93392414,
4.38155913,
9.46326514
],
[
1.97805489,
1.38031525,
3.98595896
],
[
1.62639593,
2.5499218,
7.86233657
],
[
0.3568863,
6.36468694,
0.4769766
],
[
3.50185018,
0.02153204,
1.25536718
],
[
5.94298597,
0.91784637,
2.66581552
],
[
4.43548983,
1.77229767,
4.9511837
],
[
6.72298535,
6.9587004,
8.43547081
],
[
6.5006496,
0.77961871,
10.00307611
],
[
3.6040902,
6.69600584,
4.88480827
],
[
0.4036267,
1.04804874,
6.19118495
],
[
1.70111455,
7.3841527,
2.94516113
],
[
8.74217898,
4.56574829,
2.8671898
],
[
10.65971367,
3.13719022,
9.59956406
],
[
2.76761686,
2.58480005,
1.75673925
],
[
7.78023607,
3.13161484,
11.20376019
],
[
11.19285029,
2.38270511,
1.35383344
],
[
3.82786685,
10.59507065,
4.09752875
],
[
7.86992907,
1.94745513,
5.42443536
],
[
5.45121208,
8.38898611,
10.47007727
],
[
6.74172556,
2.49286018,
8.12297822
],
[
4.05941116,
3.2433258,
7.14107559
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1711"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6032253091591449338684945
|
6032253091591449338684945005198839321372321259980501672934470607550824255434024363414516927369046432975356259782558565300778740555149802030963187918060654
| 2025-04-16T15:42:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.836258
|
[
[
-1.36600848,
0.6673688,
0.37483714
],
[
-0.18658963,
-0.4032042,
0.0758745
],
[
0.28901659,
-0.59521918,
-0.58613
],
[
-0.64585999,
-0.20569391,
0.87986902
],
[
-0.38453984,
-0.76747159,
0.19452699
],
[
-0.36732132,
-0.37986366,
-1.37259563
],
[
-1.15916944,
-0.24694557,
0.79859706
],
[
0.38287264,
-0.39262934,
0.37317932
],
[
0.48142273,
0.01445613,
-1.2840742
],
[
-0.60686819,
1.66284664,
0.47445663
],
[
1.66783849,
1.22800951,
-0.13761163
],
[
-1.17831751,
-0.50426961,
0.15337888
],
[
1.13665223,
1.53074617,
-0.29703865
],
[
0.34046169,
-0.09349892,
0.27442219
],
[
0.49419568,
-1.08088188,
-0.77784674
],
[
-1.02101097,
0.48814834,
0.23070191
],
[
-0.5036478,
-0.96176463,
0.10718911
],
[
-1.03480397,
0.55160589,
-0.94749642
],
[
-0.12132166,
0.54268282,
0.2906245
],
[
1.21113808,
-0.37469766,
0.16838234
],
[
-0.45190598,
-0.07628249,
-0.77090073
],
[
0.49262104,
0.69635643,
-0.04700182
],
[
0.2923288,
0.41021044,
-0.10836468
],
[
-0.04807039,
0.75977997,
-0.17313949
],
[
0.87095851,
0.96406707,
-0.81931577
],
[
0.01135835,
-0.80593328,
-0.77096692
],
[
-0.16602046,
0.21735536,
1.08117
],
[
-0.62715072,
-0.26956322,
-0.11087798
],
[
1.68857884,
-0.15929357,
-0.14053466
],
[
-0.31083855,
0.9862552,
-0.84441158
],
[
0.85699712,
0.19467291,
0.59188547
],
[
-0.26706544,
0.35414873,
-1.01577299
],
[
0.58986522,
-0.09503422,
0.69181615
],
[
1.43008824,
0.93701386,
0.38543791
],
[
-0.29956432,
-1.06283399,
-0.25698641
],
[
1.33846745,
-0.10465508,
0.49830953
],
[
0.15828924,
0.31243171,
-0.56920484
],
[
-0.03185857,
0.68837334,
-0.11579643
],
[
-0.75498025,
0.18407911,
-0.30296601
],
[
-0.64904068,
0.70539094,
0.55457076
],
[
0.25934155,
-0.69954384,
0.71160269
],
[
-0.28485643,
-1.19825775,
0.10556579
],
[
-0.4211087,
0.08206595,
0.14182253
],
[
-0.68314438,
0.15119178,
0.38576962
],
[
1.15928771,
0.21708193,
-1.35305183
],
[
0.25056156,
-0.74627542,
0.03795193
],
[
0.208623,
-0.16439675,
0.10543752
],
[
0.38656972,
-0.24739789,
-0.02264594
],
[
-0.34645256,
-0.74858382,
0.20155002
],
[
0.22772029,
-0.13359605,
1.33660492
],
[
0.83981386,
0.35579524,
-0.56861172
],
[
-0.5374267,
0.63881734,
0.08915379
],
[
0.15261965,
0.20555226,
0.02744351
],
[
0.65723866,
0.6901464,
-0.38596736
],
[
0.41653293,
-0.8432783,
-0.01502724
],
[
-0.39983754,
-0.81795857,
0.68507052
],
[
0.50733464,
0.51212297,
-0.4357189
],
[
0.1048089,
-0.33144331,
0.52480444
],
[
0.18383016,
-0.11105075,
0.32411422
],
[
-0.75149628,
0.58792915,
0.72801121
],
[
-0.5945851,
-0.17436715,
-0.1300519
],
[
0.32824149,
-0.23324667,
-0.2273225
],
[
-0.40513109,
-0.39963766,
0.01874631
],
[
0.62405476,
0.60956777,
-0.72962354
],
[
0.46254589,
-0.16875195,
0.28819532
],
[
-1.86852223,
1.12434582,
-0.18791638
],
[
-1.09530001,
-0.16159768,
-0.17460711
],
[
0.57835028,
0.1792899,
-0.99773824
],
[
-0.11874135,
0.35987244,
0.31159416
],
[
0.31390063,
0.4751626,
0.17809723
],
[
0.67654511,
0.85608503,
0.61123641
],
[
-0.65856787,
0.41979193,
0.25122365
],
[
-0.38190016,
-0.594487,
0.55373153
],
[
0.33491538,
0.77448609,
0.53348085
],
[
0.2923976,
-0.2962026,
-0.04144205
],
[
0.71320699,
-0.48147022,
-0.1177978
],
[
-0.13712865,
-0.53724496,
-0.77800956
],
[
-0.16560566,
0.26787511,
0.07237719
],
[
-0.60985511,
-0.0921908,
0.00309633
],
[
1.52265011,
-0.56956666,
0.02526356
],
[
-0.72560224,
0.1796975,
0.11409721
],
[
-0.22037851,
0.28589468,
0.67348006
],
[
-0.97840126,
0.0539387,
-0.7726298
],
[
0.04250825,
-0.47979963,
-0.30535727
],
[
-0.21634134,
-0.0163059,
-0.15457585
],
[
-0.75648961,
-0.50882555,
-0.48930684
],
[
0.04358421,
-1.07287759,
0.18293727
],
[
0.09650415,
-0.74959869,
0.1069828
],
[
0.03348791,
-1.20720917,
0.71150962
],
[
-0.00717839,
-0.23700581,
-0.02178138
],
[
-0.52280199,
-0.24553928,
0.49880598
],
[
-0.60228137,
-0.62491374,
0.60756983
],
[
0.79758483,
-0.59363927,
-0.30416971
],
[
0.20316107,
1.20603313,
0.63115141
],
[
-0.59041977,
0.22449208,
0.03143419
],
[
0.10488635,
-0.39120702,
-0.5099067
]
] |
[
[
0.013492666550836242,
-0.0018396503305161697,
0.001346544957648155
],
[
-0.0018396503305161697,
0.018610471537845574,
0.007099101623590487
],
[
0.001346544957648155,
0.007099101623590487,
0.02967987197707086
]
] | true
| null | null | null | null | null | 2.188799
| 0.984358
| null |
CO_2786627742451341765161415
|
2786627742451341765161415871529807895659418436892113779277998917570251392960549241384982179887172622678969380364630190637014354253230748251121649422070646
|
2163211570547283863810520498664469347212131540670569517862203422418066347771312651690349855359401507005929170630430543572084437876379679042278587681623446
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.32269825,
1.58648827,
9.09691946
],
[
1.13472015,
10.43433842,
6.41269897
],
[
1.77948468,
5.73200299,
4.07514745
],
[
2.25694777,
7.03825436,
0.94046854
],
[
10.83378815,
5.39362318,
10.27228811
],
[
9.24558085,
8.56821633,
4.97013588
],
[
7.55441376,
0.16917592,
7.7470713
],
[
5.79558138,
2.69884683,
6.21030345
],
[
9.65758111,
2.51150851,
0.32571938
],
[
9.88103509,
0.51497161,
5.32928798
],
[
1.34503446,
9.89065309,
9.68641663
],
[
5.95654314,
6.52122508,
4.56677542
],
[
4.46781089,
10.15976007,
5.97668459
],
[
6.23905173,
2.89996052,
9.96902752
],
[
5.20182736,
6.46460961,
9.44341713
],
[
10.84338394,
5.8465,
7.09192766
],
[
7.3021954,
5.08748613,
1.220671
],
[
4.08726191,
1.01876842,
3.07468271
],
[
8.30239911,
7.76510851,
8.12180436
],
[
10.06614478,
6.11638328,
2.20957302
],
[
2.4972582,
2.13619968,
5.87432346
],
[
4.15993045,
9.54167051,
0.20958707
],
[
0.50253346,
2.77412841,
3.32168335
],
[
9.17434505,
10.57130873,
10.85680934
],
[
2.66755381,
7.43256194,
6.91644005
],
[
3.25076648,
1.27165103,
11.17584067
],
[
2.88445105,
4.15366464,
8.59479987
],
[
3.7379748,
4.27614377,
0.73755582
],
[
7.14887157,
8.15299994,
0.23875534
],
[
7.51132951,
10.9073831,
2.34787455
],
[
3.36190949,
8.53222982,
3.68948964
],
[
8.47864444,
3.84833369,
4.83021694
],
[
0.85914241,
5.41822994,
8.56826731
],
[
7.63914928,
7.32463618,
4.87102587
],
[
5.79788343,
0.31499109,
6.63098215
],
[
10.64605477,
10.00102943,
5.49093734
],
[
3.79650405,
8.19552179,
1.7470765
],
[
0.04346469,
4.82213399,
3.26671996
],
[
10.12346574,
2.322524,
4.3059056
],
[
3.68221267,
5.98808042,
7.95102407
],
[
9.82511526,
7.57440045,
6.6430556
],
[
8.09061071,
9.62149819,
7.1477351
],
[
1.11683453,
6.3221183,
5.96140975
],
[
8.37895085,
8.54081886,
9.97049583
],
[
9.23020404,
0.89594011,
7.16115031
],
[
1.47721429,
8.8237982,
7.91407727
],
[
3.40634807,
6.04206947,
10.94047502
],
[
2.90687574,
0.14915365,
6.4598265
],
[
9.68857808,
4.77095569,
0.54580951
],
[
1.90163378,
3.78522038,
4.66041994
],
[
2.64260988,
3.25821102,
10.48714455
],
[
5.1306277,
1.43669087,
10.47611433
],
[
8.68561245,
0.77222277,
1.18462342
],
[
5.60811696,
3.91843223,
1.00477314
],
[
8.49843445,
9.57095479,
1.1264566
],
[
10.91705344,
9.81946034,
10.37005987
],
[
2.64050077,
5.19616553,
2.16348033
],
[
2.2551117,
8.61814781,
10.98900402
],
[
6.46621694,
4.55872181,
5.35463343
],
[
10.24296667,
7.54889185,
3.58067814
],
[
8.63646758,
10.57154994,
4.07227484
],
[
1.33138734,
0.77363081,
10.51247596
],
[
3.39349288,
10.72841199,
10.07847994
],
[
9.56851124,
6.12029946,
8.8981017
],
[
9.62405617,
4.64045931,
6.17284444
],
[
8.49995102,
6.86648228,
1.25338802
],
[
6.13354778,
9.67272917,
1.18200437
],
[
6.00378137,
5.98875668,
2.74059566
],
[
5.20299827,
8.49241664,
4.5928565
],
[
2.25397433,
8.98467646,
5.40300971
],
[
9.9218907,
1.08015499,
10.16629438
],
[
6.74377111,
6.11021921,
10.86486975
],
[
4.24253183,
8.70083031,
7.20513752
],
[
0.45631297,
11.09874375,
8.17675881
],
[
4.90670512,
4.36145269,
9.54862481
],
[
1.98121855,
1.49003878,
3.80608387
],
[
1.56823681,
2.74448124,
7.89431083
],
[
0.33439102,
6.4268404,
0.5444767
],
[
3.72904836,
11.22072846,
1.3026088
],
[
5.97472787,
0.8538284,
2.6928416
],
[
4.43583674,
2.00591437,
4.89210564
],
[
6.62733256,
6.76633573,
8.01089894
],
[
7.73401433,
11.13642153,
9.6640061
],
[
3.51164379,
6.67567201,
4.93622427
],
[
0.50898428,
0.9912963,
5.85064503
],
[
1.73503681,
7.50803975,
3.01254851
],
[
8.53916894,
4.89462624,
3.02709214
],
[
10.83864943,
3.43813641,
9.96819276
],
[
3.38838303,
2.46945673,
1.52625097
],
[
7.78591252,
3.30717643,
11.2169504
],
[
11.3168384,
2.51355519,
1.44593861
],
[
3.92409236,
10.55077075,
3.93701099
],
[
7.50422271,
2.22224116,
5.315533
],
[
5.28969074,
8.17786162,
10.40799688
],
[
6.79673054,
2.33164259,
8.10452091
],
[
3.91927582,
3.26420525,
7.11886842
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4733"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6028671173194220681086071
|
6028671173194220681086071783629775028875201471763382237839989472765624477791762409565552732060930580407098769917455929179141111773054157412444235864131887
| 2025-04-16T21:28:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.616563
|
[
[
0.20209798,
-0.11708003,
0.74789276
],
[
0.28474089,
-0.09149795,
-1.33571952
],
[
-0.23848755,
1.0809393,
-0.08089996
],
[
-1.12649127,
-0.13840938,
1.23058608
],
[
1.1068828,
-0.50392096,
0.15482578
],
[
0.78539458,
-0.26857427,
-0.17649076
],
[
0.11160213,
1.2706532,
0.99203189
],
[
1.30320724,
-0.37699942,
0.00496627
],
[
-1.11988139,
-0.44750979,
-1.22699992
],
[
0.68942169,
1.12805366,
-0.78267054
],
[
-1.74017364,
-0.30381957,
-0.52055058
],
[
0.2550143,
-0.77266178,
0.34369255
],
[
-1.12510675,
-0.73436677,
-0.36928542
],
[
-0.86264783,
-0.93522345,
-0.49347706
],
[
-0.90058102,
0.35996085,
0.15259645
],
[
1.27902388,
-0.2797074,
0.18308106
],
[
-0.81577778,
-0.57522718,
0.02917239
],
[
0.60053412,
0.41093699,
-0.61857989
],
[
0.76396497,
-0.71731035,
0.05261932
],
[
-0.68637948,
0.35864189,
-0.63007139
],
[
-0.62483186,
0.67471542,
-1.4565659
],
[
2.16712905,
-0.11393854,
1.10339693
],
[
1.01574616,
-0.59947838,
-0.09758833
],
[
0.11441854,
-0.22672066,
-0.17804319
],
[
0.20371289,
0.17995538,
-0.19535273
],
[
-0.30274868,
-0.08344572,
0.01903786
],
[
-0.7590012,
0.54383269,
-0.32756331
],
[
0.63193597,
-1.46492261,
-1.01405536
],
[
0.40403089,
0.128746,
0.16865998
],
[
-1.77974946,
-0.01408372,
-0.56855476
],
[
0.14592971,
-0.7189231,
0.07246209
],
[
-0.21713968,
-0.51347773,
-0.36594431
],
[
-0.22100049,
-0.51080071,
0.24035427
],
[
-0.66557359,
-0.26149661,
-0.09388488
],
[
0.45523515,
0.25408216,
0.47457348
],
[
-1.16267588,
0.20639145,
-0.63470059
],
[
0.09709706,
-0.4652983,
-0.46146536
],
[
0.17672949,
0.14784112,
-0.0214047
],
[
-1.23758828,
-0.64648095,
1.50847006
],
[
0.12664714,
-0.42982402,
0.70399406
],
[
-0.21665723,
0.52690469,
0.33755184
],
[
-0.38248604,
-0.63885188,
-0.41733467
],
[
-0.56549157,
-0.90336898,
0.11579731
],
[
-0.43381949,
0.20394927,
0.15123531
],
[
0.10223139,
0.69220404,
-0.64192259
],
[
-0.66665256,
0.72596972,
0.32147763
],
[
0.8683037,
0.15506538,
-0.1969387
],
[
0.32087575,
-0.10656661,
0.36289045
],
[
0.20488266,
0.46058586,
0.67977436
],
[
-0.13686941,
0.10975602,
-0.38386784
],
[
0.80252639,
-0.2578988,
1.19009899
],
[
0.46166574,
0.55087857,
-0.43521632
],
[
0.52826012,
-0.14708299,
-0.13648767
],
[
-0.4477129,
0.9801213,
-0.19073939
],
[
-0.04552472,
-0.08180515,
-0.25052842
],
[
-0.62525296,
0.49457118,
0.33122039
],
[
-0.35192581,
0.66527872,
0.72122176
],
[
-0.42320019,
-0.11846703,
-0.5759626
],
[
-0.00254112,
0.04320916,
-0.21882479
],
[
-0.08281093,
0.65434127,
0.58029685
],
[
0.68859727,
-0.12891452,
0.91551193
],
[
-0.37430807,
-0.31406404,
-0.4270399
],
[
1.49481737,
0.12825012,
-0.20008431
],
[
-0.01595528,
0.43942187,
0.10444788
],
[
-0.27224851,
-0.06007621,
-0.02034138
],
[
-0.04290785,
0.40087791,
0.1130911
],
[
0.30323213,
-0.18568636,
-0.60769214
],
[
-0.08143316,
-0.11260329,
-0.24725515
],
[
-1.05553699,
0.96314992,
-0.26779008
],
[
-0.06697215,
0.3215286,
0.11990855
],
[
0.40744028,
-0.35889668,
0.34573298
],
[
0.29349285,
-0.88432825,
0.44105428
],
[
0.38595261,
0.1182528,
-0.09312231
],
[
-0.12667273,
0.93342572,
0.83648428
],
[
0.87685593,
-0.26390872,
0.1008742
],
[
-0.29839813,
0.42459622,
-0.16268952
],
[
0.15282066,
0.23684388,
0.44138994
],
[
0.13366101,
0.37918338,
0.51168866
],
[
0.10237715,
-0.07654978,
-0.50842926
],
[
0.05472076,
-0.34586466,
-0.02083393
],
[
0.19388212,
-0.60974963,
-0.44902249
],
[
0.1608846,
-0.3574584,
-0.41990533
],
[
-0.29752161,
0.27236043,
-0.56582997
],
[
0.30933815,
-0.55459947,
0.12820826
],
[
-0.51603694,
-0.75034037,
0.62353756
],
[
-0.16202026,
-1.08968048,
-0.20294638
],
[
0.17712071,
-0.09613206,
-0.56320193
],
[
0.80588387,
0.58610235,
-0.5756792
],
[
-0.4633937,
0.71643636,
-0.26794337
],
[
1.05018385,
0.21123004,
0.56775148
],
[
0.83867981,
0.3661666,
0.15387286
],
[
0.00131792,
0.8430152,
0.74039033
],
[
0.68851945,
0.09058047,
0.19238043
],
[
-0.51480777,
0.5035952,
-0.05803702
],
[
-0.5820874,
-0.07428544,
0.81670553
],
[
-0.39101257,
-0.10892936,
0.61412936
]
] |
[
[
0.02853402838144822,
-0.004903845286468432,
-0.0016422313531739184
],
[
-0.004903845286468432,
0.026908173194084846,
0.00655206326426006
],
[
-0.0016422313531739184,
0.00655206326426006,
0.02896250789555898
]
] | true
| null | null | null | null | null | 2.434526
| 0.926346
| null |
CO_2276752416380125010059745
|
2276752416380125010059745228342045828454228104706165889440058010242874061940538679273347715090088078277346324545072229238023018620780356014753716703966734
|
11893734855429043097862170171008856221314710485158803826755077055481723296956878215425252126998697481668750329776920992753266647870773128389307174547007070
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23673621,
1.47776854,
8.53977541
],
[
1.08742256,
10.2643274,
6.51687759
],
[
2.04485166,
5.54484107,
4.08994622
],
[
2.26426292,
7.01876957,
0.91577533
],
[
10.62652285,
5.27022794,
10.1001153
],
[
9.24033742,
8.60357416,
4.73724597
],
[
7.48192196,
0.43854109,
7.94127012
],
[
5.73320936,
2.69790931,
6.22417456
],
[
9.74726323,
2.39716411,
0.2177891
],
[
9.68949725,
0.61926828,
5.47038066
],
[
1.433534,
9.97380361,
9.74081615
],
[
6.07897027,
6.52801375,
4.39448852
],
[
4.51084823,
10.65222325,
5.93066509
],
[
6.23504878,
2.63615,
10.09955619
],
[
5.25492183,
6.43585567,
9.57717302
],
[
10.81203167,
6.0777068,
7.02624957
],
[
7.48182612,
4.94878024,
1.1259027
],
[
3.87675047,
0.94546804,
3.06555302
],
[
8.24979306,
8.06658708,
8.184935
],
[
10.28123177,
5.91304798,
2.16374306
],
[
2.40778375,
2.07455616,
6.10398377
],
[
4.03773671,
9.64085393,
0.23696436
],
[
0.59266797,
2.67452772,
3.29271335
],
[
9.35352315,
10.47218354,
11.02597212
],
[
2.88204159,
7.53575818,
6.77024714
],
[
2.81901949,
1.32438227,
11.20468944
],
[
2.96049817,
4.19154069,
8.6749816
],
[
3.79181033,
4.19509035,
0.73446399
],
[
7.16740671,
8.19190574,
0.40398914
],
[
7.48115518,
11.03930802,
2.33540491
],
[
3.49489882,
8.47055288,
3.72165877
],
[
8.62191103,
3.7795129,
4.87353469
],
[
0.73400945,
5.50502507,
8.62628945
],
[
7.72243361,
7.44901098,
5.10346136
],
[
5.90271837,
0.4656398,
6.64183268
],
[
10.68378704,
10.09423753,
5.50279779
],
[
3.63472973,
8.37949093,
1.74157544
],
[
0.34607077,
4.7373042,
3.11304094
],
[
10.25101541,
2.26199701,
4.16836122
],
[
3.62272913,
6.17430856,
8.07117124
],
[
9.79369275,
7.73811778,
6.61247895
],
[
8.0452592,
9.90334094,
7.55421198
],
[
1.25537704,
6.48314453,
5.92277621
],
[
8.36517819,
8.79826626,
10.11243483
],
[
9.41769599,
0.90344458,
7.45335008
],
[
1.89653424,
8.78191761,
7.97751097
],
[
3.37329694,
5.94180759,
11.00953781
],
[
2.81354471,
0.09243022,
6.64346822
],
[
9.641797,
4.52347127,
0.51814003
],
[
1.92696224,
3.69847567,
4.92001304
],
[
2.47278988,
3.38519931,
10.44724788
],
[
4.63394686,
1.60911565,
10.6551439
],
[
8.66018112,
0.77433347,
1.12850578
],
[
5.71726212,
3.74805334,
0.81118703
],
[
8.55522949,
9.51081527,
1.31103629
],
[
11.13025508,
9.68024916,
10.85148298
],
[
3.01078767,
5.1785798,
2.22329821
],
[
2.34487834,
8.57150325,
10.99054722
],
[
6.67301093,
4.34514062,
5.4085468
],
[
10.11340543,
7.40001758,
3.44972699
],
[
8.44855961,
10.52330826,
4.05978447
],
[
1.17025891,
0.8962996,
10.05010304
],
[
3.14409683,
10.81287765,
10.18061584
],
[
9.51138821,
6.25146473,
8.76490221
],
[
9.91722836,
4.62787014,
6.0940737
],
[
8.52995745,
6.74012357,
1.21965134
],
[
6.04838706,
9.79124489,
1.26198896
],
[
6.38177371,
5.71983596,
2.67914168
],
[
5.52826469,
8.17797923,
3.72188627
],
[
2.17021835,
8.9753638,
5.30652034
],
[
9.8383535,
0.89362753,
10.09240849
],
[
6.6918164,
6.20240981,
10.96735789
],
[
4.46446856,
8.83579551,
6.6118224
],
[
0.19267171,
10.65427186,
8.21555957
],
[
4.86423177,
4.31463388,
9.53705338
],
[
1.9538356,
1.26580793,
3.96635691
],
[
1.56702297,
2.7352182,
7.86631234
],
[
0.31383559,
6.21494902,
0.40420632
],
[
3.24898638,
11.19363373,
1.41149463
],
[
5.90736768,
0.89324833,
2.79223439
],
[
4.28596706,
1.80328954,
5.05010609
],
[
6.53341602,
7.20053851,
8.28370252
],
[
7.1263994,
0.57105515,
9.83797872
],
[
3.7482004,
6.6246001,
4.8504283
],
[
0.40725329,
1.13101414,
6.21088216
],
[
1.7837915,
7.37323928,
3.01891073
],
[
8.80530848,
4.63498419,
3.07969162
],
[
10.5123775,
3.24261849,
9.76729093
],
[
3.22850595,
2.39526097,
1.67709919
],
[
7.80689179,
3.14169474,
11.10264667
],
[
11.19798847,
2.13653367,
1.5322843
],
[
4.06425998,
10.40553361,
3.96249886
],
[
7.89202419,
1.91614037,
5.36282436
],
[
5.31250574,
8.23313613,
10.60605975
],
[
6.75274718,
2.54462399,
7.98450629
],
[
3.98441236,
3.3153234,
7.05811495
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3611"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6028584422457638439588420
|
6028584422457638439588420389641685672764118271588357306644634579787863327895450876091900731648727649685455304491239644582540900492436792097140669413012939
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.135091
|
[
[
0.1800409,
0.13547013,
-0.83114173
],
[
0.42664263,
0.1487802,
0.82960249
],
[
0.36639325,
-1.67967783,
-0.29629643
],
[
0.18275056,
-0.5807015,
0.5470742
],
[
-0.91861168,
-0.54681149,
-0.42217997
],
[
0.49663571,
-0.00881954,
-0.34321937
],
[
-1.4536164,
0.77172162,
0.15011887
],
[
-0.17039005,
-0.93634113,
1.02545933
],
[
1.2335447,
0.35836747,
-0.55349024
],
[
-0.21371178,
2.05888115,
0.3175801
],
[
0.11612943,
-0.70997323,
-1.04599086
],
[
-0.08715493,
0.03068413,
-0.8902834
],
[
1.99027784,
-1.17271628,
0.5988537
],
[
0.4606308,
0.66339557,
-0.10793527
],
[
0.57755566,
-0.96840965,
-1.27481869
],
[
0.92174411,
-0.82838325,
-0.68312349
],
[
-0.84758523,
0.49920176,
0.91848478
],
[
0.22482531,
0.40097695,
0.54857838
],
[
-0.58120262,
0.41846526,
-0.35598317
],
[
-0.9173983,
0.46535068,
0.17142923
],
[
0.63409019,
0.64175334,
-0.40333197
],
[
-0.05358245,
0.44317135,
-0.04885712
],
[
0.18686262,
1.78737108,
0.91964166
],
[
-3.48826237,
-0.37658729,
0.59932724
],
[
1.00097785,
0.07487322,
0.56631904
],
[
0.72870645,
-0.04597767,
0.66802828
],
[
0.4807337,
0.69627842,
-0.68458789
],
[
0.17151628,
0.57991875,
0.790243
],
[
0.53381543,
-0.55162903,
0.0022736
],
[
-0.55232437,
-0.57370996,
-0.67444943
],
[
0.56358025,
0.23838602,
0.6384542
],
[
1.45655278,
-0.39971082,
0.38641594
],
[
0.25732825,
-0.48283825,
-0.44988348
],
[
0.19168904,
-0.6939174,
0.06460261
],
[
-1.22910507,
-0.48797321,
-0.93773406
],
[
0.48293898,
-0.03745032,
0.04008415
],
[
0.36503988,
-0.24132643,
0.04363983
],
[
-0.13201662,
-0.86684044,
-0.30552925
],
[
-0.05691656,
-0.44895538,
0.18644326
],
[
-0.55278411,
0.38413298,
-0.71403987
],
[
0.050802,
1.0987927,
-0.98354643
],
[
0.62946493,
-1.09387545,
0.06633611
],
[
0.14664718,
1.16439756,
0.23168133
],
[
0.34977394,
0.48750577,
0.56419475
],
[
1.112805,
-0.18223639,
-0.82675013
],
[
-0.4784019,
0.7539961,
-0.06138122
],
[
-0.66178502,
-0.40041358,
0.51586827
],
[
-0.79509925,
0.15412859,
-0.47542711
],
[
-0.31853316,
0.33665712,
0.49688618
],
[
-0.27691683,
-0.44086081,
0.05724612
],
[
0.7216935,
-0.02549859,
0.62386944
],
[
-0.65712138,
0.03467086,
-0.1466176
],
[
0.47041513,
0.03428862,
0.72684024
],
[
0.4881211,
0.04049326,
-0.07315666
],
[
-0.41944216,
0.71553657,
-0.91025248
],
[
1.55777336,
-0.35309235,
0.36101579
],
[
0.21060889,
0.26184385,
-0.66198208
],
[
-0.22309331,
0.34470556,
-0.46903985
],
[
-0.74683975,
0.74950209,
0.38422325
],
[
-0.55320744,
0.29403521,
0.11686919
],
[
0.22508767,
0.03581795,
-0.36886805
],
[
-0.2709583,
0.05011104,
0.16655455
],
[
0.53617058,
0.479824,
-0.02440541
],
[
-0.58522175,
-0.35328939,
0.75063174
],
[
-0.27093378,
0.03044312,
0.09439051
],
[
0.7959119,
-0.47491651,
0.01506045
],
[
-0.11414858,
0.93217101,
0.28347633
],
[
0.36796521,
0.24299786,
0.17122607
],
[
-0.39642881,
-0.00746394,
-0.38312418
],
[
-0.05090775,
-0.35232111,
-0.08889229
],
[
1.14135972,
-0.70665737,
-0.76767844
],
[
-0.1315501,
0.45468152,
-0.32610721
],
[
-1.18160378,
-0.19812341,
-0.16022046
],
[
-0.11295632,
-0.48774175,
-0.34070115
],
[
-0.8992232,
0.37964589,
-0.24260861
],
[
0.37517632,
-0.18677687,
-0.7254001
],
[
0.13449382,
0.58772601,
0.67425361
],
[
-0.21653262,
-0.50792091,
0.65107485
],
[
0.21097249,
0.40597393,
-0.1906744
],
[
0.19623631,
-0.39046559,
0.02546637
],
[
-0.40587028,
0.49952595,
-0.2680317
],
[
0.4035995,
0.43102229,
0.89203882
],
[
-0.25620108,
-0.58633885,
0.05501837
],
[
0.76482016,
-0.59452163,
0.68646059
],
[
-0.4668662,
-0.20207215,
0.22534603
],
[
-0.35274354,
-0.09272209,
-0.03671331
],
[
-1.08892654,
-1.01130209,
0.08957724
],
[
-0.36666828,
-0.95609106,
0.02463567
],
[
-0.06366,
-0.5703901,
-0.1543784
],
[
-1.20730398,
0.31463147,
0.04415689
],
[
0.28070959,
-0.72238983,
-0.1527816
],
[
-0.16153629,
0.83706157,
0.22432111
],
[
-0.13947273,
0.07569169,
-0.24570233
],
[
-0.02358909,
0.30565663,
0.39007797
],
[
-0.62464187,
0.27469353,
0.30030546
],
[
0.32310843,
-0.1319376,
0.1527757
]
] |
[
[
0.04465090641772021,
0.0016917875250523691,
0.0006174800438081639
],
[
0.0016917875250523691,
0.04674868408240851,
0.006444156384484424
],
[
0.0006174800438081639,
0.006444156384484424,
0.03340463629613837
]
] | true
| null | null | null | null | null | 3.559352
| 0.969273
| null |
CO_9914985630231692456890353
|
9914985630231692456890353771527539566657629605084853118176874122465580350231871317576819824266935140054993630196218493294303650572661400119292810726070277
|
4379078930655372088114160232377964181243880655786069889402215978407765404603979312011374757305494010487052569961627287720927139870334440489209685624610566
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28791735,
1.60787801,
8.33085384
],
[
1.05124719,
10.3152202,
6.33374763
],
[
1.91242359,
5.72702173,
3.97398283
],
[
2.24202233,
7.32916755,
0.7535826
],
[
0.02868438,
5.14130444,
10.19702851
],
[
9.16002925,
8.38736961,
4.84752215
],
[
7.86452045,
0.44297197,
8.29327327
],
[
5.92197283,
2.58017057,
6.48439418
],
[
9.59194199,
2.40416826,
0.01109809
],
[
9.7453704,
0.52097117,
5.20832837
],
[
1.3137274,
10.0291419,
9.66344755
],
[
5.85227502,
6.43761084,
4.53888399
],
[
4.52756577,
10.79142378,
6.04330632
],
[
5.87236322,
2.4654847,
10.42896572
],
[
5.18180634,
6.52291239,
9.80016589
],
[
10.75925024,
5.9730861,
6.98208539
],
[
7.35076507,
4.72642387,
1.29452721
],
[
4.12230931,
0.86421794,
3.09731179
],
[
8.44715973,
7.70709589,
8.62237792
],
[
10.31995493,
5.83092153,
2.04604772
],
[
2.43478286,
2.12688191,
5.90719456
],
[
4.71900924,
10.16179565,
0.08156008
],
[
0.79311288,
2.50993891,
2.90046843
],
[
9.25447851,
10.35203252,
11.06572151
],
[
2.90699142,
7.66758079,
6.65096725
],
[
2.32630105,
1.28929771,
0.05271538
],
[
2.84017856,
4.28802779,
8.56869024
],
[
3.55743058,
4.22553739,
0.54299163
],
[
7.17499332,
8.02650437,
0.77881782
],
[
7.60735007,
11.0394229,
2.44486095
],
[
3.54615201,
8.51699067,
3.36665431
],
[
8.16095623,
4.06632048,
4.6291872
],
[
0.96190178,
5.37352534,
8.35955783
],
[
7.31534335,
7.68951967,
4.95082251
],
[
6.28006799,
0.36983847,
6.95738334
],
[
10.53285114,
9.94860114,
5.47125666
],
[
3.46190196,
8.8820066,
1.37290708
],
[
0.37748422,
4.73257808,
3.03515085
],
[
10.51715223,
1.67922008,
3.80459097
],
[
3.68671923,
6.1970012,
8.19464953
],
[
9.47332839,
7.53314955,
6.75238497
],
[
8.20811889,
9.88450681,
8.55249397
],
[
1.12957041,
6.30927433,
5.84670518
],
[
8.39097003,
8.35475217,
10.54463274
],
[
9.36535278,
1.11721973,
7.25122171
],
[
1.76204488,
8.83023123,
7.78268257
],
[
3.67398345,
6.28206981,
11.14742253
],
[
2.90609366,
0.11960732,
6.8627033
],
[
9.95124885,
4.51569841,
0.29926839
],
[
2.2145212,
3.82377269,
4.78562678
],
[
1.8839343,
4.17514807,
10.3978848
],
[
3.83036683,
2.25704124,
10.65981609
],
[
8.75750809,
0.61048188,
1.08253318
],
[
5.44504801,
3.68525522,
0.95407419
],
[
8.70588487,
9.36517989,
1.60120683
],
[
11.05037484,
10.23732795,
10.86703211
],
[
2.95602424,
5.26363017,
2.20206119
],
[
1.70412402,
8.31115923,
10.53590162
],
[
6.50425081,
4.36350991,
5.74063294
],
[
10.1788141,
7.19725373,
3.67711301
],
[
8.37677523,
10.54313134,
4.28615434
],
[
1.05862533,
1.02095922,
9.89068289
],
[
2.99013616,
10.74973489,
10.40629314
],
[
10.06303414,
6.39507347,
8.91566692
],
[
9.64573323,
4.74821581,
5.87586824
],
[
8.29231445,
6.60668389,
1.63977908
],
[
6.24069826,
9.75350887,
1.4307586
],
[
6.57561588,
5.02181982,
3.28279875
],
[
5.37334951,
7.64207015,
3.09994546
],
[
2.30483925,
9.15704074,
5.19543466
],
[
8.85215946,
0.92668376,
10.0398473
],
[
6.5090789,
6.08182124,
0.0256722
],
[
4.6380238,
8.8589922,
6.63066356
],
[
0.183835,
10.85825023,
8.1390382
],
[
4.82073558,
4.33546983,
9.7610667
],
[
2.14628706,
1.29119779,
3.96690956
],
[
1.47300537,
2.74268505,
7.61921279
],
[
0.35524465,
6.41712044,
0.47301703
],
[
3.45756047,
0.11541006,
1.40370919
],
[
6.05474882,
0.99835121,
2.67447039
],
[
4.60091782,
1.47482512,
5.19775857
],
[
6.76365867,
6.77607767,
8.40865489
],
[
5.85892603,
0.47828686,
10.65957024
],
[
3.63571959,
6.81038162,
4.77661174
],
[
0.5006446,
0.98048428,
6.04360406
],
[
1.84265055,
7.53118387,
2.85457264
],
[
9.04473022,
4.40649842,
2.75603806
],
[
10.61747779,
3.18277773,
9.57239467
],
[
2.55844061,
2.67563598,
1.63813788
],
[
7.74463205,
3.0981308,
0.04210707
],
[
0.0015645,
2.15992342,
1.11959146
],
[
4.34765805,
10.3572713,
3.97033483
],
[
7.93553487,
2.1916303,
5.19841807
],
[
5.42999806,
8.44715282,
10.55318859
],
[
6.71157117,
2.35437262,
8.45814271
],
[
3.97877342,
3.17934227,
7.10728158
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_58"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6029306256865329748113235
|
6029306256865329748113235782726378308748406780423020579757738887412689783193979701433733890276853087141717731240855869864439929494399126534677184822693997
| 2025-04-16T18:55:10
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.295186
|
[
[
-0.33266027,
-0.73488038,
0.18169158
],
[
-0.21370857,
-0.32426583,
0.70150467
],
[
-0.73922831,
-0.70298,
0.37794853
],
[
-0.8085092,
0.1070747,
0.21918501
],
[
0.61706339,
0.27208395,
0.5474682
],
[
-0.44956466,
0.84215038,
-0.76660577
],
[
0.47913638,
-1.46371447,
-0.43379304
],
[
-0.09862759,
-1.09789215,
-0.08885118
],
[
0.27215171,
-0.23130818,
0.38784403
],
[
-0.11906279,
-0.89429076,
0.72317659
],
[
-0.52356965,
-0.9549954,
0.4583022
],
[
0.36352234,
0.25422181,
0.18788578
],
[
1.29509501,
-0.53486661,
-0.66877044
],
[
0.88773447,
-1.04201655,
-0.21410039
],
[
-0.51485151,
0.3822436,
0.15668835
],
[
-0.08438291,
-0.84832953,
0.14193292
],
[
-0.04608026,
-0.40919129,
0.81162113
],
[
0.01569699,
-0.55673465,
-0.01190907
],
[
-1.53970906,
0.96985963,
1.03780888
],
[
-0.5812649,
-0.32186519,
0.0390466
],
[
0.45917255,
-0.06099929,
-0.56584044
],
[
0.60923858,
0.37708374,
-0.91050589
],
[
1.24326735,
0.61953668,
-0.07662124
],
[
0.48891254,
0.08118776,
-1.08782171
],
[
1.11634305,
0.056727,
0.18128741
],
[
-0.07578473,
1.61311198,
1.12651149
],
[
0.27389877,
1.00668591,
0.32202619
],
[
-0.89773236,
-0.39409448,
2.05785095
],
[
-0.26745828,
1.29570419,
0.89373936
],
[
-1.02003242,
0.42466495,
-0.74790899
],
[
0.12557459,
0.8234428,
0.87386245
],
[
-0.9629256,
0.15407761,
-0.78498542
],
[
0.13227739,
-0.31081373,
0.55562927
],
[
0.64923816,
0.05165407,
0.2799556
],
[
-0.79351948,
-0.05566049,
-0.63672842
],
[
-0.05777668,
-0.0970973,
0.2198405
],
[
0.14763538,
-0.37834866,
-0.63342162
],
[
-0.25508121,
-0.83608984,
0.22270213
],
[
0.34413219,
0.27318828,
-0.06088124
],
[
-0.15453888,
-0.14354859,
-0.08441555
],
[
0.79469133,
-0.2622734,
-1.20940468
],
[
0.72985702,
-0.17367888,
-0.23643955
],
[
-0.77072195,
0.26988844,
-0.4405377
],
[
0.51435044,
-0.01099496,
-0.18225376
],
[
-0.3719027,
-0.00974844,
0.35782051
],
[
-0.55325201,
0.35167468,
-0.36944383
],
[
0.37700923,
-0.18412849,
0.21899656
],
[
-0.34885673,
-0.63488308,
-0.09949317
],
[
-1.15399879,
-0.32757555,
0.49271583
],
[
-0.19659183,
0.65633586,
-0.07711113
],
[
0.33962122,
0.25762961,
-0.12856036
],
[
-0.45640599,
-0.85418849,
-0.42251005
],
[
-0.29962234,
-0.59360218,
0.55239813
],
[
0.39234635,
0.03456376,
-0.21652105
],
[
-0.56417971,
0.22813324,
-0.27249218
],
[
-0.68275797,
0.27547855,
0.08804042
],
[
1.21703548,
-0.15053189,
-1.30791765
],
[
0.35036474,
-0.23071002,
0.32307307
],
[
0.42690559,
0.45280548,
-0.29753587
],
[
0.02613413,
0.41410456,
0.34349677
],
[
0.38076325,
-0.25471776,
0.33341214
],
[
0.53039381,
-0.22317301,
0.69217653
],
[
-0.18824816,
-0.09862453,
-0.52286688
],
[
0.46743746,
-0.0414413,
0.3077801
],
[
0.26289081,
-0.37474837,
0.02044314
],
[
0.25758537,
1.2719005,
-0.42914743
],
[
1.05962334,
-0.17286299,
0.93694253
],
[
0.02028394,
-0.14000157,
0.37484176
],
[
0.01256528,
-0.4087026,
-0.33787083
],
[
-0.99259825,
0.70536447,
0.11073038
],
[
0.55624149,
-0.32938299,
0.2209971
],
[
-0.98164442,
-0.24802743,
-1.33615691
],
[
0.8696684,
0.7516522,
0.18608293
],
[
0.81179887,
-0.61153366,
-0.6904068
],
[
-0.49296119,
0.03650807,
0.78996863
],
[
0.07754416,
-0.0488675,
0.46746787
],
[
-0.20406627,
0.2076263,
-0.18678678
],
[
0.89106886,
1.23811608,
-0.72671144
],
[
-0.15253576,
-0.02116605,
-0.64532918
],
[
-0.00011326,
-0.26581361,
-0.44577599
],
[
-0.64428613,
0.25798503,
0.96898512
],
[
0.66168657,
0.25808075,
-0.15708906
],
[
-0.96786007,
0.72683158,
0.19012363
],
[
-0.044164,
0.24310736,
-0.32050265
],
[
0.70128019,
0.71031828,
-1.1165206
],
[
-0.28030217,
-0.00701466,
0.75424855
],
[
-0.43196978,
-0.56755115,
-0.04903926
],
[
0.22870524,
0.50294586,
-0.83469945
],
[
0.48107234,
-0.79587247,
-0.47899462
],
[
-0.69968803,
0.54334217,
0.40053027
],
[
-0.23905911,
-0.31972083,
-0.25879708
],
[
-0.29605904,
0.08445829,
0.43352138
],
[
-0.65423754,
1.15301364,
-0.1617714
],
[
0.22625342,
-0.7614518,
-0.08734113
],
[
0.31418073,
0.39099597,
-0.67285675
],
[
-0.35631028,
-0.14883795,
0.23920765
]
] |
[
[
0.04273565789258083,
-0.003277270365721717,
0.0015854509715237507
],
[
-0.003277270365721717,
0.03190535515645942,
0.007058726867673939
],
[
0.0015854509715237507,
0.007058726867673939,
0.02807624141184822
]
] | true
| null | null | null | null | null | 2.27947
| 0.927589
| null |
CO_3633254054700594224028715
|
3633254054700594224028715554015738485177332176812433911583758216772569854477899614556468666368003106230185153020788292035349832031620370950846910971858795
|
3220897896960743837051617006892394288485371727196339451128631452901137596302085414271906605038130687231437784079308159585635154698684520485209097640222983
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17980499,
1.46416537,
8.36080601
],
[
0.97756047,
10.32797093,
6.39395479
],
[
2.11208461,
5.61508678,
3.91502498
],
[
2.27562816,
7.11133359,
0.93843692
],
[
11.14804826,
4.9771176,
10.0797058
],
[
9.24621428,
8.44079966,
4.7927781
],
[
7.56562809,
0.61564396,
8.45425656
],
[
5.87656252,
2.68848165,
6.39088562
],
[
9.67883739,
2.32470256,
0.03970804
],
[
9.63858088,
0.71325439,
5.32184265
],
[
1.45185037,
10.11022319,
9.68517548
],
[
5.92283569,
6.47263411,
4.39872226
],
[
4.48206006,
10.82876134,
6.08712812
],
[
6.01432646,
2.75252012,
10.30073208
],
[
5.22157522,
6.4531398,
9.56445594
],
[
10.87693833,
6.18124338,
7.00374908
],
[
7.30358305,
4.84258813,
1.26208719
],
[
3.99650201,
1.08795063,
3.07998471
],
[
8.37646956,
7.97057876,
8.34966917
],
[
10.34625909,
5.8781346,
2.0599339
],
[
2.39261167,
2.14189708,
5.94080402
],
[
4.21331688,
9.62499415,
0.30989268
],
[
0.70172362,
2.62707797,
3.04757302
],
[
9.43162828,
10.32719429,
11.28136229
],
[
2.73627128,
7.57756048,
6.7891369
],
[
2.58489715,
1.16847145,
11.32712042
],
[
2.76728604,
4.24658565,
8.43999572
],
[
3.58650334,
4.2471263,
0.31647549
],
[
7.2567247,
7.97562721,
0.42903707
],
[
7.49342225,
10.912207,
2.37760273
],
[
3.49248517,
8.53633871,
3.79012472
],
[
8.76082969,
3.73807801,
4.81381459
],
[
0.93150935,
5.33164951,
8.26247128
],
[
7.59250756,
7.38680064,
4.96360032
],
[
6.04564326,
0.51040659,
7.00264094
],
[
10.61046253,
10.09509155,
5.32920255
],
[
3.60745757,
8.52354912,
1.81066202
],
[
0.36855268,
4.74862877,
3.07462346
],
[
10.30891667,
2.28036029,
4.23005289
],
[
3.62283925,
6.2807003,
8.12663517
],
[
9.67501276,
7.88681463,
6.79585091
],
[
7.73928405,
9.88272569,
8.1657756
],
[
1.31574564,
6.35155984,
5.92023805
],
[
8.46191896,
8.63877824,
10.34825774
],
[
9.36561438,
1.13873421,
7.3204481
],
[
1.76572721,
8.86089194,
7.98220753
],
[
3.58420186,
6.18707028,
11.0316659
],
[
2.7888728,
0.21235703,
6.75158579
],
[
10.21229066,
4.35596318,
0.41280896
],
[
2.07162282,
3.65635138,
4.69224046
],
[
1.91614037,
4.0213518,
10.32106614
],
[
4.04425244,
2.3265324,
10.72604196
],
[
8.81763821,
0.61369358,
1.16285199
],
[
5.49769711,
3.85236791,
0.77981913
],
[
8.65623651,
9.28796017,
1.53067448
],
[
11.30707947,
9.89483426,
11.04357122
],
[
2.79923651,
5.26787762,
2.05840554
],
[
2.32961268,
8.64719655,
10.88961961
],
[
6.71523481,
4.21798658,
5.40024575
],
[
10.15774103,
7.24935268,
3.5690743
],
[
8.38521235,
10.51459447,
4.13674248
],
[
1.10942217,
0.91112421,
9.93922831
],
[
3.30699935,
10.91903101,
10.28596957
],
[
9.89109868,
6.25876413,
8.87722587
],
[
9.78367233,
4.88545281,
6.05681534
],
[
8.51598721,
6.47175346,
1.31865439
],
[
6.13476208,
9.78656488,
1.06831856
],
[
6.15633491,
5.72755784,
2.64421097
],
[
5.43278932,
8.25923511,
3.82978075
],
[
2.06308782,
8.94032886,
5.28148826
],
[
9.37203575,
0.71884552,
9.94060474
],
[
6.68169061,
6.11925317,
11.14207747
],
[
4.25842719,
8.87752633,
6.45413295
],
[
0.03615543,
10.72570865,
8.26240863
],
[
4.79789,
4.37968692,
9.45558586
],
[
1.9352821,
1.24072068,
3.94452384
],
[
1.57909755,
2.69158742,
7.76357483
],
[
0.38061095,
6.24306647,
0.5372966
],
[
3.4451042,
11.30551724,
1.46701498
],
[
5.9897555,
0.88404035,
2.75984094
],
[
4.53622359,
1.64763216,
5.02982868
],
[
6.71587595,
6.9165078,
8.3385815
],
[
6.67966024,
0.8072542,
10.18122027
],
[
3.78351449,
6.50830565,
4.86900604
],
[
0.31703857,
0.98037189,
6.32167804
],
[
1.80513082,
7.39221832,
2.95184942
],
[
8.82107695,
4.50299979,
2.95061155
],
[
10.5725969,
3.03671263,
9.64243837
],
[
2.67740021,
2.60658055,
1.72254439
],
[
7.85133059,
3.17850638,
11.24609544
],
[
11.26412483,
2.02710052,
1.35583458
],
[
4.05125535,
10.56499964,
4.07980831
],
[
7.99321294,
1.87719243,
5.31613856
],
[
5.3472119,
8.30740485,
10.53128018
],
[
6.63771643,
2.62470455,
8.32015059
],
[
3.98726503,
3.32416588,
6.93784621
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3015"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6038747663423939443495936
|
6038747663423939443495936078609169353168446332656323997751208357779635694409468179936394754927428380669516907122345121850219122988585121030082670964342966
| 2025-04-16T21:22:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.016028
|
[
[
0.38881869,
-0.01485004,
0.74955528
],
[
-0.49580203,
1.02123884,
-0.84923809
],
[
-0.71039417,
-0.08616151,
-0.06936029
],
[
-0.40322249,
0.19429042,
0.41967595
],
[
0.49467482,
0.61933388,
-0.09960601
],
[
-0.14141346,
-0.33999929,
0.46074088
],
[
-0.64669355,
0.53081551,
-0.57490172
],
[
-0.35486626,
-0.88581727,
0.38911165
],
[
0.10344221,
0.02419858,
0.04311529
],
[
-0.02398484,
0.32944334,
-0.72640484
],
[
0.7718373,
0.3732994,
0.83382421
],
[
0.08979234,
-0.42004059,
-0.32508524
],
[
0.68351332,
-0.18190037,
-0.75742179
],
[
0.28382693,
-0.33514805,
0.68408987
],
[
-0.1078144,
0.06867578,
0.35706967
],
[
-0.0545209,
-0.12708847,
0.41166948
],
[
-0.76429086,
0.01325142,
-0.90660838
],
[
-0.30225079,
-1.59415316,
-0.07804936
],
[
-0.2629045,
-0.1508064,
-0.49992242
],
[
2.33536883,
-0.12756154,
0.2221135
],
[
0.12074738,
-0.00453032,
0.1007515
],
[
-0.56493703,
0.76771427,
0.15432616
],
[
1.06523333,
-0.23548058,
-0.63957468
],
[
-0.50156857,
-0.40931901,
0.01695484
],
[
0.27581846,
0.003628,
-0.90930162
],
[
-0.18504752,
-1.02858659,
0.69392531
],
[
-0.01186373,
0.35174128,
-0.32492587
],
[
0.09891017,
0.44781956,
0.05345739
],
[
-1.54639834,
1.3105093,
-1.02089792
],
[
-0.63955236,
0.30791371,
-0.5002254
],
[
0.94279715,
0.00422473,
0.41478676
],
[
-0.57739476,
-1.55279837,
0.20350576
],
[
0.82944695,
-0.227274,
0.96354695
],
[
0.31344014,
0.30278432,
-0.05791181
],
[
-0.36188567,
-0.37916104,
-0.10651111
],
[
-0.20809608,
-0.30747913,
0.25849548
],
[
-0.08283556,
0.12065252,
-1.55918034
],
[
0.41041087,
-0.07277469,
0.19932834
],
[
-0.71400048,
-0.54149899,
0.36643989
],
[
-0.19904695,
0.26297222,
-0.38748947
],
[
0.04787781,
0.8244295,
-0.79812742
],
[
0.26754205,
0.04552118,
0.0401343
],
[
0.96633429,
0.36317071,
-0.307689
],
[
0.0713623,
0.28552702,
1.15648276
],
[
0.03285567,
0.05652608,
-0.34960238
],
[
0.14463609,
0.37723277,
0.18968692
],
[
0.79467611,
0.19159871,
-0.15650306
],
[
-1.25227627,
0.25276894,
0.24636539
],
[
-0.24585278,
0.24473796,
0.25545902
],
[
-0.07508898,
-0.20237871,
-0.32325527
],
[
-0.42017251,
-0.31988604,
-0.66083137
],
[
0.64148641,
0.40583716,
-0.95872235
],
[
0.14566968,
0.02712266,
0.04653943
],
[
1.11664478,
-0.05030156,
-0.38800935
],
[
0.51524806,
-0.36065753,
-0.04324287
],
[
0.6013405,
-0.10311247,
-0.23367375
],
[
-0.46781748,
-0.30360367,
0.6724027
],
[
-0.48241549,
0.75745873,
0.23877937
],
[
-0.33887291,
0.0210871,
-0.10589753
],
[
-0.26637968,
-0.221199,
-0.64611585
],
[
0.0589868,
0.14986843,
0.3485639
],
[
-0.95567664,
-0.1414217,
-0.22955531
],
[
0.1442968,
-0.64851953,
0.03518895
],
[
-0.26574795,
-0.21056444,
0.50623252
],
[
0.39124818,
-0.11868013,
0.08620938
],
[
-0.69082083,
-0.00935683,
0.14716075
],
[
0.07622891,
-0.25876306,
0.45589751
],
[
0.27775451,
0.37904783,
0.6578711
],
[
0.22610956,
0.46698755,
-0.00735804
],
[
-0.17417281,
-0.46846557,
-0.11248275
],
[
-0.3020994,
-0.63428249,
0.10611339
],
[
0.63831846,
-0.35517804,
0.96175324
],
[
-0.29185803,
0.66687368,
0.62856247
],
[
0.21115166,
-0.07458701,
0.78016071
],
[
0.01343623,
-0.63376877,
0.01691719
],
[
0.18645742,
-0.28038846,
0.06934708
],
[
-0.27220989,
-0.31695091,
-0.18401961
],
[
0.40468856,
0.25925787,
-0.06448965
],
[
-0.3416899,
0.45999941,
-0.09884286
],
[
0.39593728,
-0.14817048,
0.14095472
],
[
0.34351329,
0.30920389,
-0.58090777
],
[
0.09912259,
-0.04588559,
0.27795174
],
[
-0.0179399,
0.8095321,
-0.7174456
],
[
-0.75006007,
-0.60400528,
-0.25387747
],
[
-0.31016925,
0.36996303,
0.89640492
],
[
-0.53203352,
0.24385346,
1.40112931
],
[
-0.30142806,
0.49995035,
-0.27038468
],
[
0.42081629,
-0.26879804,
-0.95100138
],
[
0.28988112,
-0.01814388,
0.09884146
],
[
-0.18155283,
-0.07838031,
0.04250721
],
[
-0.38683493,
-0.12851276,
0.36635743
],
[
0.17093986,
0.44067377,
-0.49844108
],
[
0.34855404,
0.45516245,
0.24239895
],
[
-0.47913127,
-0.69374892,
-0.23642819
],
[
0.29917869,
-0.00489286,
0.20964611
],
[
0.1636917,
0.27447837,
0.198649
]
] |
[
[
0.04887635221571198,
-0.0016587108097189881,
0.0017410706870801445
],
[
-0.0016587108097189881,
0.0336726979283107,
0.007200661843535997
],
[
0.0017410706870801445,
0.007200661843535997,
0.033755203850743896
]
] | true
| null | null | null | null | null | 2.349373
| 0.78641
| null |
CO_4590719166285959222713526
|
459071916628595922271352665554134053884600149501539517559152467051707472214626219807809312863337515077579346298036488778674133111880263726920275496944642
|
4299454644119298360140236703641962952243300890959072493319263519462456603073102924485929296191978213341157425367689010076714143693355426287245557455251170
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25988339,
1.44023543,
8.41063836
],
[
1.04915994,
10.21840703,
6.44775974
],
[
2.07009866,
5.6326681,
3.95565026
],
[
2.26179523,
7.08184662,
0.83573159
],
[
11.17450616,
5.03268339,
10.14749265
],
[
9.18569918,
8.57337478,
4.73677976
],
[
7.63477732,
0.37623344,
8.41868211
],
[
5.96047336,
2.67657338,
6.32100008
],
[
9.66943975,
2.41471064,
0.09560963
],
[
9.72797297,
0.73255348,
5.44253602
],
[
1.40297118,
9.89374322,
9.68225721
],
[
5.87226114,
6.50174834,
4.4068383
],
[
4.59206162,
10.72069906,
6.07874481
],
[
5.9721368,
2.64847859,
10.18146794
],
[
5.21517311,
6.47017288,
9.62088435
],
[
10.84344217,
6.05814814,
6.93684989
],
[
7.22401198,
4.78285648,
1.26163503
],
[
4.00448345,
1.22666954,
3.04731629
],
[
8.42852364,
7.85603893,
8.40031646
],
[
10.12243814,
5.90155233,
2.05086244
],
[
2.45944911,
2.11797632,
5.95977852
],
[
4.3701301,
9.65304453,
0.23795218
],
[
0.61731371,
2.76517342,
3.15799706
],
[
9.47515471,
10.43661328,
11.17355776
],
[
2.83982938,
7.51579823,
6.76111881
],
[
2.53118137,
1.20817801,
0.07245135
],
[
2.78572081,
4.23269166,
8.55177737
],
[
3.58457256,
4.18032092,
0.50085827
],
[
7.37205183,
8.06851752,
0.48120592
],
[
7.47465326,
11.0498803,
2.34882816
],
[
3.37258193,
8.60256299,
3.67261983
],
[
8.58126786,
3.90049913,
4.72292043
],
[
0.81673726,
5.14458004,
8.19618355
],
[
7.50149388,
7.49672278,
4.86007167
],
[
6.18878206,
0.47621786,
6.90563845
],
[
10.5775691,
10.14171084,
5.40019681
],
[
3.42396518,
8.69211052,
1.67585905
],
[
0.26257322,
4.79451798,
3.07555214
],
[
10.35056908,
2.35491021,
4.25713278
],
[
3.5480394,
6.20699137,
8.16574682
],
[
9.59135852,
7.68391925,
6.68649253
],
[
7.93814939,
9.81289713,
8.04962402
],
[
1.1413689,
6.445618,
5.83108366
],
[
8.5774754,
8.65384099,
10.28161913
],
[
9.3682723,
1.10126127,
7.38076199
],
[
1.6283419,
8.71841808,
7.86350884
],
[
3.72756894,
6.16860254,
11.18975993
],
[
2.90224094,
0.01919147,
6.75951183
],
[
9.91296381,
4.47471104,
0.38388825
],
[
2.00911418,
3.81063506,
4.86669708
],
[
1.92969969,
4.28149789,
10.48385763
],
[
3.93875212,
2.23387865,
10.65655862
],
[
8.82393495,
0.68245172,
1.15544756
],
[
5.45738408,
3.71778112,
0.84797
],
[
8.58933053,
9.46569046,
1.42125458
],
[
11.28623593,
9.87586587,
11.09579399
],
[
2.94552084,
5.28536229,
2.07290261
],
[
2.40340782,
8.31957584,
10.55793012
],
[
6.71286376,
4.39503801,
5.43494715
],
[
10.13070158,
7.34452827,
3.59378088
],
[
8.40639533,
10.51345211,
4.07272678
],
[
1.1783711,
0.87029216,
9.96328695
],
[
3.16801238,
10.81714912,
10.32358889
],
[
10.01646413,
6.37703875,
8.89091616
],
[
9.70373997,
4.76975713,
6.02719116
],
[
8.42178301,
6.62693466,
1.36925443
],
[
6.19003058,
9.87836245,
1.17260764
],
[
6.15025615,
5.40481791,
2.78424887
],
[
5.21588393,
7.96151999,
3.36853988
],
[
2.08832553,
8.99995516,
5.27128544
],
[
9.54091381,
0.79542014,
9.94557615
],
[
6.63474231,
6.09937015,
11.02480336
],
[
4.47875501,
8.72312845,
6.3790689
],
[
0.11513962,
10.70189642,
8.19060737
],
[
4.72139457,
4.41983658,
9.60835749
],
[
2.00684532,
1.44722554,
3.95829752
],
[
1.59365262,
2.63958863,
7.83566907
],
[
0.27083496,
6.34321948,
0.50798988
],
[
3.62218814,
0.03105985,
1.43339182
],
[
5.96368778,
1.03003668,
2.7038375
],
[
4.43289944,
1.61238094,
5.19078807
],
[
6.7179079,
6.93899684,
8.30173214
],
[
6.57544197,
0.64429039,
10.10971936
],
[
3.7298736,
6.61338701,
4.94344731
],
[
0.45291909,
0.96518701,
6.12444868
],
[
1.84046168,
7.36449978,
2.85101142
],
[
8.78085399,
4.36543842,
2.77497235
],
[
10.6163974,
3.09861888,
9.73797005
],
[
2.81556534,
2.54868462,
1.7251128
],
[
7.72209463,
3.13419616,
11.20923701
],
[
0.04810459,
2.19637217,
1.30069433
],
[
4.0523107,
10.54274999,
4.13915307
],
[
7.88976723,
2.04285392,
5.25390658
],
[
5.58923014,
8.38759586,
10.5594715
],
[
6.58774915,
2.67146716,
8.23102554
],
[
3.960236,
3.26434733,
7.02765137
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1343"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6038653937455145432474620
|
603865393745514543247462087457877845839622864481024697870911259587543897178967898612746081603018966167637186527185857076424626354243125962319846972691002
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.103041
|
[
[
0.93053232,
1.02422992,
0.12782815
],
[
-1.13711694,
1.80138617,
-0.55613456
],
[
-0.21520827,
-0.23310912,
0.08645421
],
[
-0.12430681,
-0.57725048,
-0.80392787
],
[
1.02550742,
0.62269489,
0.06921323
],
[
-0.0878068,
0.22955703,
0.11333939
],
[
-0.38147797,
-0.48737051,
-1.66532687
],
[
0.82831283,
-0.62047704,
0.14226686
],
[
1.35679421,
-0.50788309,
0.05126015
],
[
-0.14041159,
0.57940861,
-0.04517413
],
[
0.25931008,
0.13218399,
1.00144565
],
[
-0.69220424,
-0.41422289,
0.40556608
],
[
0.29329378,
-0.61127177,
0.72549987
],
[
0.42464132,
1.12300575,
0.90577095
],
[
-0.71982534,
-0.32266067,
-0.16007549
],
[
-0.19775458,
-0.87234748,
1.34623358
],
[
0.58522552,
-0.1599617,
-0.30545956
],
[
-0.16091344,
1.52211304,
-1.90870925
],
[
0.27326525,
0.17083249,
-0.24860016
],
[
0.67056928,
0.82445347,
-0.05742424
],
[
-0.44805106,
0.0289516,
0.02700558
],
[
-0.72392541,
0.48128931,
-0.74937986
],
[
0.16148043,
0.31595695,
0.24640123
],
[
-0.81163675,
0.73872423,
0.59331728
],
[
0.14607554,
-0.52861201,
0.74037017
],
[
0.22716332,
-0.56763312,
0.89096026
],
[
0.230725,
-0.61910613,
0.15032194
],
[
2.53748945,
-1.02035831,
-0.74778571
],
[
0.26137272,
-0.33367805,
-0.07693243
],
[
0.90084534,
0.20206123,
-0.61014701
],
[
-0.58739055,
-0.83259005,
0.35684125
],
[
0.0829796,
-0.05288062,
0.49713188
],
[
0.8167943,
0.45818803,
0.00259464
],
[
0.75173845,
0.34986613,
0.0300129
],
[
1.13421761,
0.25545648,
0.82878346
],
[
-0.24879746,
-0.6842107,
-0.60819919
],
[
0.86051645,
1.43948776,
-0.87294237
],
[
-0.27427664,
0.73805588,
0.00224562
],
[
0.29980971,
0.2536811,
-0.57371879
],
[
0.04400342,
0.11338418,
0.31873013
],
[
-0.03954032,
0.28540926,
-0.28111319
],
[
0.23949267,
-1.04286055,
0.95092334
],
[
0.56069372,
0.25398388,
-0.55796959
],
[
-0.20451706,
-0.21333536,
-0.23611782
],
[
-0.10592032,
0.18835672,
0.89173637
],
[
0.31460071,
-0.92259271,
0.33722682
],
[
-0.28309611,
0.00081339,
0.00346175
],
[
-0.12626266,
-0.05556552,
0.57604422
],
[
-0.08205491,
-0.83111612,
-0.94551856
],
[
-0.01825255,
1.23683047,
-0.08505054
],
[
-0.94011001,
0.10718738,
-2.05231595
],
[
0.77869541,
-0.05719532,
-0.24521441
],
[
-0.5353097,
0.53972238,
0.05599594
],
[
-1.27187968,
-1.01665817,
0.04303013
],
[
-0.08338699,
-0.89393208,
-0.010172
],
[
0.85322485,
-0.55814634,
-0.16343853
],
[
-0.85181652,
0.82419422,
1.75295479
],
[
0.20856423,
-0.39287475,
1.44061857
],
[
-0.27426638,
0.09049681,
-0.80113389
],
[
-0.30375029,
-0.15890131,
0.58676925
],
[
-0.24008946,
-0.35664448,
-0.2771904
],
[
-0.85909693,
0.1647559,
-0.65994882
],
[
-0.14643864,
-0.33293449,
0.80090331
],
[
-0.18832802,
0.74112359,
-0.04326372
],
[
-0.19613117,
-0.06541879,
-0.37633608
],
[
-1.30160434,
-0.03169297,
-0.02046107
],
[
0.37244576,
-0.16819679,
-0.08399132
],
[
-0.29424654,
0.58140657,
0.31178832
],
[
0.60144727,
-0.12448742,
0.08128671
],
[
0.36573361,
-0.91546365,
-1.05106392
],
[
-0.33100612,
0.19065373,
-0.4697429
],
[
0.6366473,
1.12937658,
0.1165167
],
[
-0.27392606,
0.42081117,
0.0475381
],
[
-0.39189965,
-0.68781336,
0.4325734
],
[
-1.06920007,
0.45425355,
-0.25410739
],
[
0.32820855,
-0.86737658,
0.41748772
],
[
-0.35721769,
0.31304657,
-0.31635233
],
[
-0.453479,
0.15616859,
0.13752418
],
[
0.38825765,
-0.26437934,
-0.46762766
],
[
-0.32531738,
0.4228079,
-0.09479746
],
[
-0.19213845,
0.33571551,
-0.40028009
],
[
0.17150821,
-0.13128605,
0.19894267
],
[
-0.02574175,
0.34341389,
0.44643852
],
[
-0.47719849,
0.14327218,
-0.72026458
],
[
0.28730335,
1.01753833,
-0.23672481
],
[
-0.02316848,
-0.50631543,
0.37857509
],
[
-0.21532012,
-0.05958055,
0.20101786
],
[
-0.2226526,
-0.94749407,
0.39103308
],
[
0.1004846,
-0.48178619,
0.15648701
],
[
-1.09004743,
-0.71608609,
0.03857001
],
[
-0.9047612,
-0.12243679,
-0.4966877
],
[
-0.02180113,
-1.19970246,
0.2423465
],
[
-0.48706281,
-0.39430161,
0.37376552
],
[
0.89700697,
0.08506673,
0.26592745
],
[
0.88874116,
-0.22851426,
-0.30113157
],
[
-0.90523593,
0.76588027,
0.35002333
]
] |
[
[
0.02647259758341869,
-0.004103320985121692,
0.00006213794952911598
],
[
-0.004103320985121692,
0.021732964854157984,
0.004112532366568908
],
[
0.00006213794952911598,
0.004112532366568908,
0.023626266210961804
]
] | true
| null | null | null | null | null | 2.835343
| 0.965695
| null |
CO_1312390521075025189396180
|
13123905210750251893961805085838059995141914431231546750426182354471852150697638391538342198131879153394155124052338931008754444743361421547847467407700535
|
9101046914446302891493857289196917694775891913697239399284090057016130523043734908663733647426136110641467866685427231529958849509558330467543367091973944
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23922429,
1.40259912,
8.57578571
],
[
1.09842718,
10.20477147,
6.5141892
],
[
2.01203595,
5.60978603,
4.07580083
],
[
2.19679352,
7.0115812,
0.88916017
],
[
10.59159248,
5.22308907,
10.14903189
],
[
9.26345208,
8.62652488,
4.78104941
],
[
7.51355328,
0.5140197,
7.98531092
],
[
5.75006479,
2.66124133,
6.21267733
],
[
9.68253184,
2.4191278,
0.2063518
],
[
9.73583307,
0.64596943,
5.44770037
],
[
1.46969113,
10.00814348,
9.71269983
],
[
6.04870644,
6.53540821,
4.38539905
],
[
4.48307247,
10.66754647,
5.87939808
],
[
6.21745715,
2.56340159,
10.09509484
],
[
5.25515612,
6.38090666,
9.60472728
],
[
10.86201516,
6.0731189,
7.03240933
],
[
7.46617559,
4.95966285,
1.14811598
],
[
3.8430727,
0.95714394,
3.10464722
],
[
8.1930686,
8.07302476,
8.12839091
],
[
10.237492,
5.94320248,
2.18191204
],
[
2.40551149,
2.08089255,
6.04811254
],
[
4.15974532,
9.5874385,
0.27739216
],
[
0.60631373,
2.6698647,
3.25358459
],
[
9.36727756,
10.46505499,
10.98425003
],
[
2.96327708,
7.56837358,
6.72521184
],
[
2.82065865,
1.32000669,
11.23007126
],
[
2.94341864,
4.17436939,
8.71509773
],
[
3.78242652,
4.21982389,
0.81431512
],
[
7.20511644,
8.19465598,
0.34413251
],
[
7.43416768,
10.98192112,
2.37404797
],
[
3.43038496,
8.53193536,
3.66932859
],
[
8.63374339,
3.80758265,
4.86062829
],
[
0.64442147,
5.26414136,
8.62968526
],
[
7.59639178,
7.51504005,
5.00456741
],
[
5.87773263,
0.47313361,
6.59657464
],
[
10.61145534,
10.10601358,
5.58772784
],
[
3.52341847,
8.26693308,
1.71495269
],
[
0.37782286,
4.7366259,
3.1392786
],
[
10.27122325,
2.25866544,
4.34453132
],
[
3.53582025,
6.08758209,
8.0870956
],
[
9.73064878,
7.73278315,
6.6739046
],
[
7.88040199,
9.94498225,
7.32791813
],
[
1.23016403,
6.35222443,
5.98512092
],
[
8.29216988,
8.87031609,
10.05295355
],
[
9.39418253,
1.07990166,
7.39133212
],
[
1.83111163,
8.90637329,
7.90983991
],
[
3.56183653,
5.98906371,
11.01387431
],
[
2.81563479,
0.06900342,
6.57309324
],
[
9.70934447,
4.60136658,
0.69566254
],
[
1.97467631,
3.61570979,
4.82421999
],
[
2.67915969,
3.40504698,
10.69274826
],
[
4.64997217,
1.68129316,
10.75549438
],
[
8.79920004,
0.70852419,
1.19651503
],
[
5.79445352,
3.9483794,
0.77747142
],
[
8.48510931,
9.56522442,
1.24374193
],
[
11.1208434,
9.81527521,
10.90662753
],
[
2.98264234,
5.331531,
2.14764728
],
[
2.30569769,
8.48378511,
10.74669222
],
[
6.72921457,
4.37821906,
5.54958
],
[
10.1630496,
7.58184509,
3.42791024
],
[
8.54153013,
10.5948921,
4.1137376
],
[
1.28492553,
0.80450622,
10.09293679
],
[
3.37438899,
10.77858355,
10.0991379
],
[
9.52918127,
6.25547845,
8.82163063
],
[
9.88534689,
4.65914548,
6.14576919
],
[
8.63824519,
6.86038403,
1.18246764
],
[
6.01028226,
9.74897524,
1.21334973
],
[
6.41319067,
5.62007054,
2.7393485
],
[
5.32471367,
8.18191636,
3.63636549
],
[
2.15669676,
8.98588182,
5.35977818
],
[
9.98293534,
0.89763898,
10.18708853
],
[
6.66151178,
6.13192539,
11.01543597
],
[
4.55797576,
8.77100181,
6.49239885
],
[
0.20453726,
10.76956761,
8.26990822
],
[
5.1068438,
4.25343844,
9.47570239
],
[
1.89941942,
1.30817003,
3.9163119
],
[
1.70581858,
2.62506335,
7.99321951
],
[
0.35064564,
6.22102426,
0.45009214
],
[
3.21587849,
11.22261755,
1.41646173
],
[
5.89149464,
0.7230864,
2.8591815
],
[
4.31700414,
1.67243141,
5.04298138
],
[
6.52923859,
7.10714426,
8.19616112
],
[
7.21047691,
0.53001125,
9.859172
],
[
3.78973215,
6.52862543,
4.99115073
],
[
0.4068869,
0.95563541,
6.32248776
],
[
1.70662864,
7.3540792,
3.02980998
],
[
8.85047521,
4.63978951,
3.04165786
],
[
10.59947581,
3.29696476,
9.76329398
],
[
3.18540256,
2.50751835,
1.78058229
],
[
7.95974352,
3.30452407,
10.99886481
],
[
0.08343489,
2.31770271,
1.42438448
],
[
3.88349642,
10.50373034,
3.97607936
],
[
7.93983659,
2.00189861,
5.3476772
],
[
5.2215367,
8.23744747,
10.52133759
],
[
6.48415298,
2.41764159,
8.08910728
],
[
4.00892996,
3.16742619,
7.08641526
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3646"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6025670032273151819957212
|
6025670032273151819957212667007374476635940454636742174438113734656155271443790809459978696526333945189211494019363036130070081413797906969566649700873204
| 2025-04-16T17:32:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.234447
|
[
[
0.61075521,
-0.12773194,
-0.18255992
],
[
-0.96677354,
-1.19501405,
-1.0494112
],
[
-0.60673751,
-1.0390008,
0.20664984
],
[
-0.34698073,
0.45597139,
0.19541605
],
[
0.00759604,
-0.06298976,
1.00480693
],
[
1.05199725,
0.19268068,
0.09553202
],
[
0.04662973,
-1.07245123,
-1.4101539
],
[
0.42388843,
0.37251541,
0.46228432
],
[
-0.53757331,
0.32097463,
0.40871425
],
[
0.15901255,
-1.00520979,
-0.57596507
],
[
-0.71822621,
-0.40283685,
0.51161274
],
[
1.80174031,
0.58953233,
-1.74628862
],
[
0.49452877,
-1.12374256,
-0.49974869
],
[
1.52440175,
0.61914631,
0.45609335
],
[
0.36868041,
0.712193,
0.10744172
],
[
0.09985729,
0.90465941,
-1.00120826
],
[
0.93588845,
0.91893065,
0.13545498
],
[
-0.42564833,
-0.1927407,
-0.10687489
],
[
-2.0760872,
-0.91213699,
-0.06540949
],
[
-0.42937929,
-1.01989799,
-0.22887926
],
[
0.26712049,
-0.58046097,
0.69782173
],
[
-0.69491901,
-0.21536299,
0.01415737
],
[
0.34051062,
-0.74476036,
2.3964866
],
[
0.09277141,
-0.25315764,
1.03120076
],
[
-0.29306389,
0.46961531,
0.55579782
],
[
-2.3327463,
0.08768002,
-0.74444021
],
[
-0.06596859,
1.21125185,
1.68137498
],
[
-0.06470068,
-0.26246906,
0.06168128
],
[
1.19267749,
-1.7989575,
-0.79873821
],
[
1.1806461,
1.04616658,
-0.98156095
],
[
-0.3754356,
0.20070723,
-0.37386102
],
[
-0.79643974,
-0.27197107,
0.54095635
],
[
-0.72941691,
-0.11148693,
0.99103849
],
[
-0.98929705,
0.10775628,
0.63558813
],
[
0.28571487,
0.80142471,
0.34860266
],
[
1.36899027,
0.29684455,
0.94792016
],
[
0.16734699,
0.44985586,
-0.63687776
],
[
-0.09745917,
1.29404782,
-0.14326116
],
[
0.84185453,
-0.41597616,
-0.64406791
],
[
0.16182751,
0.1595093,
0.0104588
],
[
0.62512697,
-0.19433627,
-0.5004478
],
[
0.05931466,
1.07237144,
0.320849
],
[
-0.3046013,
0.41311642,
-0.19407403
],
[
-0.43822697,
-0.31797002,
-0.03490778
],
[
-0.19378084,
0.40013752,
1.45137576
],
[
-0.38165981,
-0.03109896,
-0.99470658
],
[
-0.25999865,
-0.20912559,
0.15482235
],
[
-0.31600098,
1.22099275,
0.43910147
],
[
0.73095097,
0.04676702,
-0.713791
],
[
-0.05171865,
-0.39055832,
-0.24122408
],
[
0.18733329,
0.29607874,
-0.32537919
],
[
0.07227938,
-0.48882664,
-0.60102175
],
[
-0.98785554,
0.26847846,
0.17492079
],
[
-1.48687629,
0.68633955,
-0.13361708
],
[
-0.60843344,
0.79863898,
0.09277595
],
[
1.14513854,
-0.5243738,
-0.03519637
],
[
-0.20354126,
-0.08740247,
-0.22382448
],
[
-0.11605496,
-0.64777505,
0.24168332
],
[
-0.11460715,
-0.22929628,
-0.70528484
],
[
-0.15121209,
0.64084781,
0.53643766
],
[
-0.6114853,
-0.06379173,
-0.17987519
],
[
0.41679917,
-0.00840279,
0.47737694
],
[
0.45272297,
0.51734243,
-0.81955053
],
[
0.21248409,
-0.04920665,
-0.46936362
],
[
0.29861784,
0.01948285,
0.0625121
],
[
-0.6513435,
0.26902013,
-0.60245421
],
[
-0.45284539,
-0.2799876,
0.53967687
],
[
-0.76205276,
0.27563512,
2.11932092
],
[
0.5115169,
-0.75062357,
0.37239668
],
[
0.8395032,
-0.88195646,
0.0395478
],
[
-0.56983313,
0.63115019,
0.13027302
],
[
0.05217078,
0.07571034,
0.04560109
],
[
0.15902458,
0.09828879,
-0.91342299
],
[
0.24545069,
-0.49455789,
-0.1237418
],
[
0.59937222,
-0.23173467,
0.26690001
],
[
0.19515553,
0.72313616,
0.15848157
],
[
-0.2615088,
-0.34413185,
-0.31437755
],
[
0.73889066,
-0.30414689,
-0.50676726
],
[
0.69548435,
-0.30702589,
0.9795852
],
[
0.80356951,
0.0092859,
-0.22591122
],
[
-0.82289976,
0.66755915,
0.62042707
],
[
1.0554805,
0.61300113,
0.01984574
],
[
-0.12902281,
0.58057832,
0.49262912
],
[
-1.11778676,
-0.48615591,
0.52072463
],
[
0.01643613,
1.34011537,
-0.29689399
],
[
0.26053297,
0.05178063,
0.098331
],
[
-0.67010919,
0.05949272,
-0.49467735
],
[
-0.1463834,
-0.34390693,
-0.09282977
],
[
-0.39584947,
0.29564108,
1.17171115
],
[
1.86529803,
-1.87014088,
-1.13756214
],
[
-0.79015686,
-0.32651314,
-1.49210398
],
[
-0.04986739,
0.08498735,
-0.07805336
],
[
0.41662367,
0.12769423,
-0.103722
],
[
-0.27971573,
0.34078385,
-0.09145264
],
[
-0.34703224,
-0.28308841,
-0.20903402
],
[
0.18028906,
-0.83624412,
-0.89652878
]
] |
[
[
0.038283768782853035,
-0.006384787761346916,
0.002388632838799691
],
[
-0.006384787761346916,
0.02794922511579318,
0.0024868271876358665
],
[
0.002388632838799691,
0.0024868271876358665,
0.030169170822043744
]
] | true
| null | null | null | null | null | 2.875902
| 1.045125
| null |
CO_3258427683474547985565065
|
3258427683474547985565065231066165367672372488192999468625885832443300596038218775056584036898142543560146299672135090807608086047091782163823124903430631
|
9953724396710570075517366130220941558546714233772494004844125200321044029878241790555128697021915890682540560941179737747649560644538187236960603834667237
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22378132,
1.47655729,
8.49006157
],
[
0.89876763,
10.41015697,
6.46578993
],
[
2.02388134,
5.7458187,
4.05434243
],
[
2.36375938,
7.02971766,
1.04934054
],
[
11.27046995,
5.12056388,
10.22032037
],
[
9.12657411,
8.44424407,
4.76857592
],
[
7.50134149,
0.46120507,
8.15118846
],
[
5.85453719,
2.5903666,
6.14368625
],
[
9.72406427,
2.46896922,
0.04351896
],
[
9.55366023,
0.73127415,
5.30209128
],
[
1.43950445,
10.02911244,
9.81705666
],
[
5.88337758,
6.33432521,
4.43181033
],
[
4.39205199,
10.60222096,
6.13305642
],
[
6.12464876,
2.63954207,
10.08123823
],
[
5.24121715,
6.37709631,
9.54963133
],
[
10.90246369,
5.92317342,
7.16034625
],
[
7.28688227,
4.86529437,
1.16672874
],
[
3.90887405,
0.98410068,
2.9800796
],
[
8.48771771,
7.9674296,
8.40051257
],
[
10.25717053,
6.10880834,
2.08607854
],
[
2.40165922,
2.17832159,
5.79003692
],
[
4.25031942,
9.52518669,
0.28116207
],
[
0.49760454,
2.82095526,
3.09280013
],
[
9.26979652,
10.53213375,
11.04139277
],
[
2.77241878,
7.61081385,
6.98616482
],
[
2.89669875,
1.1625351,
11.21161622
],
[
2.87196736,
4.09106298,
8.44808694
],
[
3.78819394,
4.22829874,
0.50139439
],
[
7.2048349,
8.1752266,
0.50628139
],
[
7.41660563,
10.90166485,
2.3836083
],
[
3.51643834,
8.56415491,
3.82419132
],
[
8.63762104,
3.91990088,
4.78325414
],
[
1.0720129,
5.22746998,
8.37310197
],
[
7.76008578,
7.05191905,
4.60483716
],
[
5.95128623,
0.31005832,
6.78514324
],
[
10.3901244,
10.10373192,
5.36942337
],
[
3.87389837,
8.24937976,
1.87696844
],
[
0.34591692,
4.77574865,
3.06950658
],
[
10.12413724,
2.45878236,
4.3096857
],
[
3.62009297,
6.10588759,
8.07883149
],
[
9.64191291,
7.61242706,
6.72649366
],
[
7.94469923,
9.73038118,
7.78242925
],
[
1.25013066,
6.35894218,
5.98587739
],
[
8.42121234,
8.78171118,
10.29610702
],
[
9.27688179,
1.01381333,
7.18920851
],
[
1.72920492,
8.65261162,
8.32177604
],
[
3.72472534,
6.19456931,
11.11943548
],
[
2.71625264,
0.08341529,
6.62407815
],
[
9.94050504,
4.51720852,
0.49971999
],
[
1.98458604,
3.85867576,
4.87261518
],
[
2.19724579,
3.85243249,
10.49775842
],
[
4.30854549,
2.05779295,
10.35095508
],
[
8.88324311,
0.65212081,
1.15412178
],
[
5.70025011,
3.58518911,
0.76914159
],
[
8.59873258,
9.38046312,
1.43351112
],
[
11.06223982,
10.00394078,
10.93604075
],
[
2.97080557,
5.22952607,
2.14124745
],
[
2.31513827,
8.69050637,
11.16780575
],
[
6.54229499,
4.47230498,
5.44278652
],
[
10.26671987,
7.43196,
3.56168902
],
[
8.34934843,
10.5433951,
4.14344255
],
[
1.23743771,
0.89343968,
9.96442059
],
[
3.34545932,
10.71018308,
10.22150317
],
[
10.07072905,
6.29581006,
9.08566638
],
[
9.77702947,
4.64521353,
6.22035911
],
[
8.49497191,
6.71797395,
1.3992731
],
[
6.16288599,
9.87129326,
1.09177333
],
[
6.10973522,
5.76112674,
2.51758137
],
[
5.42111841,
8.4161495,
4.23071374
],
[
2.06916658,
9.04418074,
5.46392587
],
[
9.72956387,
0.86245177,
9.89052087
],
[
6.68360372,
6.09132673,
11.03931663
],
[
4.26840059,
8.93226834,
7.18739419
],
[
0.14731691,
10.76794782,
8.2726502
],
[
4.81213362,
4.34379581,
9.55435032
],
[
1.88007365,
1.41202723,
3.82396348
],
[
1.5684651,
2.64970195,
7.71325033
],
[
0.36722893,
6.44989083,
0.56562286
],
[
3.31083757,
11.15288541,
1.33750359
],
[
5.83157831,
0.74221079,
2.68850793
],
[
4.44847531,
1.69340275,
4.91135296
],
[
6.77296068,
6.89918593,
8.34118821
],
[
6.87664126,
0.62789574,
9.9601208
],
[
3.81481079,
6.60672263,
4.76398008
],
[
0.29907523,
0.95001074,
6.13824954
],
[
1.7520223,
7.44210312,
3.01981698
],
[
8.8807906,
4.61903808,
2.98232024
],
[
10.73606771,
3.21695638,
9.69025338
],
[
3.29762233,
2.38926888,
1.46038402
],
[
7.78225046,
3.31927514,
11.19324206
],
[
11.28621089,
2.23482546,
1.40480158
],
[
3.86598751,
10.54912173,
4.12941589
],
[
7.69835208,
2.08907883,
5.23242508
],
[
5.4395892,
8.24072613,
10.57869945
],
[
6.73809478,
2.51452489,
8.0735969
],
[
4.00647983,
3.27771019,
6.99218331
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3393"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6033781783742251145130187
|
6033781783742251145130187520091991539393689377062490467566550509222621266997098371281221162686991205993077932308257713510288854698558375767598895270174772
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.157062
|
[
[
-0.6814471,
1.16671839,
-0.65295945
],
[
1.12436782,
-0.92840355,
0.19994994
],
[
1.30803725,
0.38508187,
0.02594164
],
[
-0.24885682,
0.69021369,
0.48701456
],
[
0.22475396,
-0.77188736,
-0.68953183
],
[
-0.43309396,
-0.46714991,
0.85902896
],
[
0.11190943,
0.02315408,
1.21095381
],
[
0.16703785,
0.28240893,
0.64705149
],
[
0.15128468,
-0.23989642,
0.0887954
],
[
0.78722541,
0.30008741,
0.11916943
],
[
0.4979027,
0.3540536,
1.55855595
],
[
0.60064506,
-0.33498511,
-0.00807782
],
[
-0.57164499,
-0.48331683,
-1.06704779
],
[
-1.23481991,
0.10274254,
0.17683412
],
[
-0.22228631,
-0.74172912,
-0.53333644
],
[
0.96679524,
-0.44833154,
-0.82799996
],
[
-0.68066791,
-0.52560286,
0.12194579
],
[
0.29798549,
-0.39002849,
-0.38191965
],
[
0.19440755,
0.12183866,
0.43981455
],
[
0.20842074,
-0.12737775,
-0.58892157
],
[
-0.09384676,
-0.02055505,
0.90577374
],
[
0.09249878,
-0.55800197,
0.509648
],
[
-0.61197155,
-0.11936644,
-0.49778514
],
[
0.52155838,
0.12798123,
-1.48031961
],
[
-0.39741763,
-0.47042233,
-0.8070016
],
[
-0.64140297,
-1.14321131,
-0.45730953
],
[
-0.3822471,
-0.02326355,
-0.4560517
],
[
0.47530817,
0.43848705,
-1.08511566
],
[
0.1753321,
0.13817235,
0.06561434
],
[
0.2750514,
-0.95634769,
-0.47111227
],
[
-0.82793749,
-0.19973755,
1.40817899
],
[
0.73751113,
-1.03897796,
1.02147545
],
[
-1.12199707,
0.7535217,
0.35406082
],
[
-0.53531748,
0.20151841,
-0.22861216
],
[
0.25778326,
0.70261618,
-0.04362602
],
[
-1.2978599,
0.21614834,
-0.84215459
],
[
-0.82760842,
-0.30962535,
-1.53189872
],
[
-0.70104706,
-0.34152593,
-0.26952739
],
[
-0.23299366,
-0.37940351,
-0.26630156
],
[
0.54964046,
-0.94858685,
0.98561247
],
[
-0.42392363,
-0.24774184,
1.12081424
],
[
-0.02601953,
0.85456657,
-0.4463601
],
[
-0.90387003,
0.19093093,
0.2438422
],
[
-0.18953403,
0.3142578,
0.68594002
],
[
-0.35366328,
-0.30451562,
-0.3509555
],
[
-0.6925418,
0.83207557,
-0.12798737
],
[
0.52163949,
0.09250364,
-0.70643878
],
[
0.32061326,
0.21096634,
-0.03982031
],
[
-0.37181843,
-0.24674993,
0.50720169
],
[
-0.24113572,
-0.67191771,
-0.55597277
],
[
-0.42881683,
-0.10717729,
0.13859318
],
[
0.47290319,
-0.02069471,
0.16363995
],
[
-0.75146433,
-0.36773578,
0.9095606
],
[
-0.19825943,
0.51444817,
0.00381765
],
[
-0.14194423,
0.37024207,
0.30946502
],
[
0.34541681,
-0.5806641,
0.18163549
],
[
0.03083119,
-0.68306424,
0.34691535
],
[
0.0415243,
-0.20699215,
0.07386316
],
[
0.14669996,
-0.55892484,
0.45348288
],
[
0.56332719,
-0.64678195,
-0.74160843
],
[
-0.08589647,
0.53018353,
-0.46474266
],
[
1.39631258,
0.02800831,
0.72467109
],
[
-0.13419536,
1.09096244,
-0.5558295
],
[
0.88004946,
-0.11370975,
-0.34630979
],
[
-0.13400423,
0.70617632,
0.16141311
],
[
0.18539778,
0.1921589,
-0.02092381
],
[
-0.00438717,
-0.06935181,
-0.10987252
],
[
0.12123757,
-0.14863666,
0.0543968
],
[
0.8100925,
0.08676031,
0.33672609
],
[
-0.51808343,
1.2094195,
0.22645656
],
[
-0.73510885,
0.28821627,
-0.05698861
],
[
-0.18979846,
0.67625856,
-0.03888898
],
[
0.39347864,
-0.11371137,
0.26000362
],
[
0.32326166,
-1.80280133,
-1.06636949
],
[
0.6763063,
0.37332307,
0.07025936
],
[
-0.06297453,
0.02210525,
0.57761179
],
[
0.02648829,
-0.0305059,
-0.33543755
],
[
1.07763143,
0.05311363,
0.4659131
],
[
0.68801928,
0.64543777,
0.33751209
],
[
-0.13573955,
0.01576441,
0.19769841
],
[
-0.59655915,
0.49488228,
0.11171206
],
[
-1.20141823,
-0.0990396,
0.25903255
],
[
0.41305562,
0.4956643,
-0.27301545
],
[
0.99540113,
-0.42136186,
-0.37322987
],
[
-0.43946931,
0.34305807,
0.44701252
],
[
-0.80999873,
0.54877524,
-1.43118773
],
[
-0.45968011,
0.15563478,
-0.18054408
],
[
0.31400989,
0.7362878,
-0.03172203
],
[
-0.44689694,
-0.05377271,
-0.17306908
],
[
0.9357763,
-0.57564204,
0.35354701
],
[
0.41835657,
0.59868938,
1.03975758
],
[
-0.03449332,
0.81679706,
0.20734974
],
[
0.38337007,
0.97674361,
-0.50757414
],
[
0.60592757,
-0.00850413,
0.40383729
],
[
0.3324049,
0.11267007,
-0.18945218
],
[
-0.65835632,
-0.50296927,
-0.17434974
]
] |
[
[
0.051460153686946127,
-0.002261632215174064,
-0.0015408645451132027
],
[
-0.002261632215174064,
0.03597509616088389,
0.010178425679346924
],
[
-0.0015408645451132027,
0.010178425679346924,
0.03446997175781034
]
] | true
| null | null | null | null | null | 2.119371
| 0.917732
| null |
CO_7330723934916357735697444
|
7330723934916357735697444676676752452154121251083669419306707465134019678711814626262799121287244027829548561345736193010221281931286322515504874185894052
|
161618262680831569530620305898828900211581734264554900456932958355288983278718403961497648430188989895408358343537813177888208861134215597658721683305973
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01003515,
1.48034295,
8.45402838
],
[
1.0149737,
10.38066094,
6.40380867
],
[
1.84073982,
5.64522781,
4.20547048
],
[
2.31060928,
7.04597647,
1.07716025
],
[
11.27143602,
5.12507882,
10.26133844
],
[
9.22863626,
8.61996836,
4.7300602
],
[
7.70550069,
0.39561025,
8.19350196
],
[
5.8924334,
2.6000093,
6.25283073
],
[
9.72707102,
2.38516849,
11.2638391
],
[
9.6584315,
0.7689857,
5.26748347
],
[
1.30697476,
9.91704063,
9.67678153
],
[
5.92945192,
6.44975793,
4.42915956
],
[
4.60512176,
10.74225059,
6.07105783
],
[
6.0913699,
2.52327266,
10.15966331
],
[
5.19296164,
6.48772496,
9.65552128
],
[
10.82699744,
5.92502071,
7.08732446
],
[
7.34072392,
4.83201812,
1.16717705
],
[
3.91861486,
0.92488372,
3.02320134
],
[
8.48925117,
7.83519584,
8.32006562
],
[
10.18644558,
6.01029189,
2.09552772
],
[
2.51576842,
2.0951151,
5.93549624
],
[
4.06457834,
9.6912335,
0.17163352
],
[
0.82349103,
2.71152267,
3.04855971
],
[
9.23081663,
10.37357113,
11.14076381
],
[
2.93768306,
7.66485173,
6.81999226
],
[
2.40213778,
1.35985476,
0.06887076
],
[
2.91957152,
4.21477658,
8.63876612
],
[
3.70646618,
4.17205726,
0.67986155
],
[
7.10754386,
8.11033195,
0.46384225
],
[
7.40415049,
11.10714042,
2.28549438
],
[
3.57802159,
8.49232181,
3.72980313
],
[
8.40755559,
4.00004431,
4.67996852
],
[
1.01960613,
5.12163011,
8.38873256
],
[
7.67915631,
7.32399165,
4.97727758
],
[
6.21361746,
0.27154827,
6.81317787
],
[
10.61570698,
10.13931725,
5.48099905
],
[
3.6401542,
8.54962782,
1.77703455
],
[
0.3589902,
4.81404378,
3.09582173
],
[
10.50595206,
2.18802172,
4.09537806
],
[
3.617795,
6.31342083,
8.15267988
],
[
9.87905831,
7.64931654,
6.51512004
],
[
8.12326202,
9.76156951,
7.98512001
],
[
1.25905687,
6.33870771,
6.02296094
],
[
8.33297326,
8.58123341,
10.27243721
],
[
9.44465341,
1.1656445,
7.24917548
],
[
1.78833555,
8.7654373,
8.02791196
],
[
3.71389712,
6.16474291,
11.30780819
],
[
2.8703248,
0.07935535,
6.71323899
],
[
10.006165,
4.47808045,
0.36586769
],
[
2.0774291,
3.75081967,
4.88154344
],
[
2.04883581,
4.09976226,
10.58753945
],
[
3.9706209,
2.14759562,
10.58678546
],
[
8.79799469,
0.72098227,
1.05084669
],
[
5.64049081,
3.59759735,
0.79931774
],
[
8.46515117,
9.40138665,
1.42517404
],
[
11.01400041,
9.82838497,
10.86736123
],
[
2.88555149,
5.30399702,
2.16017584
],
[
2.27150919,
8.55335059,
10.95973673
],
[
6.54373554,
4.42073762,
5.34726514
],
[
10.11316989,
7.52888318,
3.45372848
],
[
8.40780971,
10.57354688,
4.13157938
],
[
0.86957851,
0.86946023,
10.1202836
],
[
3.04430728,
10.82439697,
10.22656873
],
[
9.92598962,
6.28827716,
8.96148465
],
[
9.79219204,
4.58491279,
5.98642733
],
[
8.39968733,
6.65805184,
1.3422722
],
[
6.06099118,
9.90712059,
1.10388474
],
[
6.31157955,
5.41345895,
2.80831001
],
[
5.43506883,
7.97192981,
3.38994673
],
[
2.17106275,
8.94166054,
5.34117778
],
[
9.5196649,
0.71318097,
9.87151249
],
[
6.56293018,
6.09813545,
11.13305756
],
[
4.54533255,
8.8584085,
6.56457512
],
[
0.18671667,
10.84915691,
8.21265898
],
[
4.7099311,
4.36240584,
9.64741544
],
[
2.07602197,
1.32364744,
3.8994422
],
[
1.76998927,
2.57026197,
7.89407971
],
[
0.2380563,
6.46961082,
0.50464665
],
[
3.10608392,
11.23959749,
1.39752812
],
[
5.89884491,
0.9920658,
2.54690055
],
[
4.5482328,
1.50895958,
5.07155655
],
[
6.89471903,
6.82469629,
8.40270065
],
[
6.652107,
0.57878893,
9.94623723
],
[
3.72005756,
6.6655562,
5.00007694
],
[
0.57127098,
1.03457791,
6.09301676
],
[
1.91191762,
7.36937522,
3.18912523
],
[
8.91349992,
4.46885615,
2.80646782
],
[
10.62947612,
3.1025559,
9.60362661
],
[
2.96900847,
2.5368253,
1.8140414
],
[
7.79575234,
3.25108858,
10.99270935
],
[
0.17422244,
2.08740126,
1.15448693
],
[
4.20550073,
10.42437363,
4.04881032
],
[
7.88040675,
2.06102697,
5.22068947
],
[
5.22703561,
8.35049136,
10.44098456
],
[
6.61233563,
2.4993664,
8.15007579
],
[
4.13508644,
3.33540842,
6.98925405
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2831"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6024198759801849798317840
|
6024198759801849798317840778535379344016954875256444596414126146138942403254330204371697880105465520771260300100548698631980802157581565127813535599003810
| 2025-04-17T17:45:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.365608
|
[
[
0.13371202,
-0.22922418,
0.00559755
],
[
0.79965194,
0.75610784,
-0.00461717
],
[
-0.15436282,
1.03819255,
-0.43667313
],
[
-0.05970036,
0.54627614,
-0.45339422
],
[
0.58019164,
0.22298894,
-0.93618781
],
[
-0.08625127,
-0.26867935,
-1.21492717
],
[
0.31957198,
-0.09587757,
-0.10211192
],
[
0.35533836,
0.60773721,
0.60278202
],
[
0.45442931,
0.17462445,
0.18733948
],
[
0.40924858,
-0.76359983,
-0.4793294
],
[
2.21431884,
-0.02646166,
0.76436076
],
[
-0.71245524,
0.73683878,
-0.69009665
],
[
0.60622446,
0.53381286,
-0.15549839
],
[
-1.29591204,
-0.70773972,
-0.09511985
],
[
-1.26912888,
0.2522006,
-1.57006483
],
[
0.33632351,
-0.61727587,
0.74068141
],
[
-1.50992565,
-0.38088086,
0.00143491
],
[
-1.15911635,
-0.86657639,
-0.6632582
],
[
0.93457821,
0.64679724,
0.27996542
],
[
1.52011752,
0.26507034,
1.27071725
],
[
-0.52858873,
0.19132766,
0.09186615
],
[
-0.79015453,
0.27804033,
-0.56186498
],
[
-0.5884969,
-0.04045305,
0.1982473
],
[
0.92144192,
0.73658964,
-1.85383767
],
[
0.64868275,
-1.32783902,
0.17396645
],
[
1.39314138,
-0.45533448,
1.36296876
],
[
0.50346772,
-0.50366615,
-0.45479205
],
[
0.39883111,
-0.28350792,
0.54284553
],
[
-0.30116816,
0.94363027,
-0.53994393
],
[
1.00370189,
-0.61922445,
0.46026364
],
[
1.19791043,
-0.86476595,
-0.90525309
],
[
0.17207641,
-0.5622324,
0.61330711
],
[
-0.35207683,
0.36764269,
-0.04832409
],
[
0.14121621,
-0.13759673,
0.3321848
],
[
0.09445063,
0.2131564,
0.1181103
],
[
0.00789233,
-0.45238103,
0.12372421
],
[
-0.18667032,
-0.26946353,
-0.82921168
],
[
0.126271,
0.573892,
-0.42628433
],
[
0.54769768,
1.06502888,
-0.74715464
],
[
-0.38714867,
0.13785709,
-0.34710946
],
[
-0.30080921,
0.54589322,
-0.68128263
],
[
-0.20595314,
-0.22913186,
-0.12867103
],
[
-0.08103334,
-0.20767768,
-0.01580921
],
[
-0.22991929,
0.42325111,
0.38531309
],
[
-1.26679482,
-0.1246382,
0.98646859
],
[
-0.5223351,
0.15269406,
-0.29697134
],
[
-0.01805137,
0.63596584,
-0.41815978
],
[
0.08722579,
0.45865106,
-0.46270977
],
[
-0.73333076,
-0.34842894,
-0.03188271
],
[
0.31000715,
-1.06732775,
0.621926
],
[
0.09739681,
-0.22075838,
0.25159959
],
[
0.54418591,
0.70112269,
-0.08739108
],
[
-0.46003255,
-0.57209057,
0.92474227
],
[
0.33374133,
-0.20010891,
-0.46491156
],
[
-1.17374508,
-1.26544109,
0.46184183
],
[
-0.54951207,
0.14096001,
0.26794744
],
[
-0.44480969,
0.60340757,
1.10346158
],
[
0.24552836,
-0.85510809,
0.79312677
],
[
0.75899164,
-0.86237031,
-0.15585856
],
[
-0.4540961,
0.55912947,
0.91607084
],
[
-0.92782843,
0.11157912,
-0.71307911
],
[
0.07438996,
-0.48559951,
-0.51704643
],
[
-0.70976527,
0.62658187,
0.21772727
],
[
-0.71466103,
-0.32312802,
-0.2456552
],
[
-0.12915609,
0.18036999,
0.45739552
],
[
0.3226183,
0.11566205,
-0.2235164
],
[
0.80986801,
0.62634274,
0.15581653
],
[
0.36133236,
-0.12390846,
0.23726637
],
[
-1.03873086,
0.52707029,
0.18827109
],
[
-0.82781094,
0.27043158,
1.66476343
],
[
-0.64302267,
-0.72324542,
0.05554993
],
[
2.18122197,
-0.25365682,
1.47601219
],
[
0.84934352,
0.11911256,
-0.19375695
],
[
-0.58004338,
0.72148059,
-0.51132293
],
[
0.49525788,
-0.49631625,
0.08519424
],
[
0.44771071,
0.35522617,
0.62940203
],
[
-0.01987089,
0.24370071,
-0.1667177
],
[
-0.71879743,
-0.23411048,
-0.94006669
],
[
-0.14766937,
1.41142933,
0.11065595
],
[
0.6946938,
0.04760655,
-0.09500831
],
[
-0.24064887,
-0.45540741,
-0.20901802
],
[
-0.26062589,
-0.43551141,
0.09271908
],
[
0.13348893,
-0.2677016,
0.16393746
],
[
-0.00083658,
0.03498163,
0.47149302
],
[
0.94552294,
-0.62191537,
0.45452643
],
[
0.71030442,
-0.1998003,
-0.37485691
],
[
-0.33549463,
-0.35702268,
-0.26959046
],
[
-0.35856407,
-0.23660321,
0.0803994
],
[
0.06102448,
-0.34931082,
-0.75578079
],
[
-0.45555512,
0.41888048,
0.09909414
],
[
-0.35618944,
-0.2092706,
-0.5245003
],
[
-0.32040935,
-0.11131933,
0.39954669
],
[
-0.67914693,
0.7670231,
0.31245198
],
[
-0.40476313,
0.11260781,
0.62091965
],
[
-0.91205665,
0.69146019,
-0.33470549
],
[
0.14431488,
-0.67047355,
-0.28158086
]
] |
[
[
0.02918827515823404,
-0.003997582599103172,
0.002082779530470103
],
[
-0.003997582599103172,
0.033233423699200695,
0.006770126563564446
],
[
0.002082779530470103,
0.006770126563564446,
0.03045150942574533
]
] | true
| null | null | null | null | null | 2.64588
| 0.964645
| null |
CO_5030214810424727373834508
|
5030214810424727373834508085689620025223126904655746022079459344193037452437702924118528217473343345767464319350239608213786177613413669416527064737039594
|
3471023357428835518776004746818802693336062874300007991015329629500972269646527577528614239699275398988204700632366939619413192713110069998672649644656097
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24971444,
1.55957005,
8.5137733
],
[
0.90233644,
10.35766455,
6.40411808
],
[
2.05086278,
5.53237993,
3.9888412
],
[
2.3525012,
7.00753462,
1.13339765
],
[
11.08763139,
5.2571994,
10.27469904
],
[
9.28809102,
8.52262938,
4.77765111
],
[
7.52378805,
0.51487825,
8.04856811
],
[
5.80681179,
2.60995358,
6.19151418
],
[
9.78586607,
2.39744689,
0.07342603
],
[
9.57159571,
0.72975225,
5.38358825
],
[
1.24623488,
9.98758023,
9.7740822
],
[
6.08281915,
6.32343955,
4.40619999
],
[
4.34908274,
10.54645872,
6.09082404
],
[
6.28618482,
2.72711666,
10.09436624
],
[
5.22664587,
6.49424058,
9.64790488
],
[
10.91063944,
6.00818471,
7.01439365
],
[
7.44033571,
4.89359287,
1.15271975
],
[
3.96319256,
1.07155597,
2.99123229
],
[
8.36707567,
7.94889049,
8.33536969
],
[
10.2049311,
5.97724337,
2.08204397
],
[
2.44449081,
2.13197002,
5.93991793
],
[
4.1632167,
9.5430756,
0.24716968
],
[
0.5555161,
2.68105592,
3.27442757
],
[
9.23882764,
10.44573844,
11.11063253
],
[
2.69055473,
7.64402745,
6.93944663
],
[
2.79946435,
1.21015423,
11.08742689
],
[
2.84689846,
4.26865267,
8.59583868
],
[
3.79465223,
4.13387271,
0.47352981
],
[
7.18934967,
8.05914062,
0.49082527
],
[
7.37626971,
11.06077673,
2.29062497
],
[
3.54259442,
8.48374127,
3.8413165
],
[
8.59279817,
3.81949964,
4.72883457
],
[
0.99988093,
5.26466377,
8.51195774
],
[
7.80522464,
7.23760178,
4.80463482
],
[
5.86799352,
0.39666945,
6.75770941
],
[
10.51869146,
10.1266047,
5.47176774
],
[
3.758645,
8.3652703,
1.87549096
],
[
0.15434757,
4.72889496,
3.19656047
],
[
10.06212143,
2.24005983,
4.19206321
],
[
3.58483608,
6.26986992,
8.21954565
],
[
9.7607727,
7.63002639,
6.72222661
],
[
8.0963719,
9.88939404,
7.87664659
],
[
1.20399435,
6.4614907,
5.93196017
],
[
8.38115682,
8.63436482,
10.28216522
],
[
9.46454414,
1.17468775,
7.32958505
],
[
1.55184511,
8.75536102,
8.04042205
],
[
3.69067494,
6.09361576,
11.21169904
],
[
2.71466877,
0.13030706,
6.69791691
],
[
9.85575059,
4.69716077,
0.44978352
],
[
1.80484667,
3.71792625,
4.79988218
],
[
2.35699575,
3.5731969,
10.43270923
],
[
4.49990422,
1.8491144,
10.44998374
],
[
8.67138503,
0.80738188,
0.99396011
],
[
5.73935043,
3.75624154,
0.76029287
],
[
8.67612294,
9.6171337,
1.4089329
],
[
11.03380469,
9.74425603,
10.92898799
],
[
2.84593749,
5.09690586,
2.04410855
],
[
2.29771399,
8.60190135,
11.01298131
],
[
6.55416609,
4.40522157,
5.35250959
],
[
10.22958964,
7.52188265,
3.37286981
],
[
8.48481338,
10.56661048,
4.13133375
],
[
1.10390785,
0.86915377,
10.13541127
],
[
3.27723095,
10.70224991,
10.09066668
],
[
10.08118442,
6.467367,
9.02634236
],
[
9.87135059,
4.68311394,
5.95491123
],
[
8.39836959,
6.74113745,
1.38865165
],
[
6.09608005,
9.65492682,
1.3024324
],
[
6.17161315,
5.72760135,
2.56877259
],
[
5.50729336,
8.18767539,
4.12938722
],
[
2.25203358,
9.08783078,
5.28233084
],
[
9.8912701,
0.93529399,
10.02881209
],
[
6.53761566,
6.13007742,
11.03226795
],
[
4.23272304,
8.85912125,
7.02654323
],
[
0.22829793,
10.80578784,
8.22122945
],
[
4.82314221,
4.39584195,
9.59089877
],
[
1.92691987,
1.27807602,
3.8057143
],
[
1.60946902,
2.62704761,
7.80407424
],
[
0.47260577,
6.34173825,
0.68780108
],
[
3.45727905,
11.1245374,
1.32550673
],
[
5.90487631,
0.97634537,
2.62948743
],
[
4.35311108,
1.92978692,
4.93659565
],
[
6.72327607,
7.00603357,
8.28251224
],
[
7.01000186,
0.75264712,
9.8889557
],
[
3.75849907,
6.4364789,
4.72129419
],
[
0.29605579,
1.09244246,
6.02883995
],
[
1.73597592,
7.3481015,
3.11791786
],
[
8.7174869,
4.60622299,
2.91736
],
[
10.80389796,
3.31114551,
9.73132232
],
[
3.19160028,
2.43777556,
1.62609932
],
[
7.97394421,
3.23227915,
11.09468109
],
[
11.2783177,
2.33957804,
1.46795227
],
[
4.15545346,
10.54090271,
4.07895305
],
[
7.80746427,
1.96004544,
5.310479
],
[
5.47678151,
8.36329601,
10.46198559
],
[
6.83537439,
2.53517651,
8.04828725
],
[
3.96498909,
3.36987926,
7.02474353
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3490"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1150697886319230398725748
|
11506978863192303987257484962760809270292336999063823656005748020896628635587948450187476053788834752583681191961399483633153307229657015524380406959965299
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.398262
|
[
[
0.13807906,
-1.15318691,
-1.01719781
],
[
0.11265699,
0.30606524,
0.81455591
],
[
0.18847795,
0.05464934,
-0.78353841
],
[
0.78955425,
-0.20064973,
0.45715158
],
[
0.50057695,
1.20848305,
-0.14618144
],
[
-0.53148792,
0.34573658,
-0.05848061
],
[
1.39973804,
-0.15990633,
-0.21646493
],
[
-1.29770298,
-0.4500122,
-0.85355777
],
[
-0.23972998,
0.31410291,
0.07935578
],
[
0.38973961,
-0.83292933,
1.62331209
],
[
0.78520104,
0.62160582,
-0.17417461
],
[
-0.19518389,
-0.73075561,
0.42775015
],
[
-0.40411152,
1.07100661,
0.57008077
],
[
0.30720215,
-0.95208214,
0.77989592
],
[
-0.79648154,
-0.82967069,
0.59275889
],
[
0.27905015,
-1.10225933,
-0.484109
],
[
-0.43635554,
-0.52886968,
-0.41150042
],
[
0.43128022,
0.54620425,
0.19042121
],
[
-0.32498163,
0.2852768,
-0.18206674
],
[
-1.16755667,
0.36443608,
0.06653102
],
[
0.26580167,
0.01558842,
1.27335684
],
[
0.06511216,
0.07451969,
-0.28985063
],
[
0.0702696,
-1.28363952,
-0.04879884
],
[
-0.81457084,
-1.81580916,
1.48241833
],
[
-0.20975124,
0.37569477,
-0.69166233
],
[
-0.45063218,
0.12323876,
0.16886978
],
[
0.74459931,
-0.34480233,
-0.95635356
],
[
0.39457266,
0.74582633,
-0.61141578
],
[
-0.17483061,
0.79623594,
0.29301638
],
[
0.85902805,
0.62484133,
-0.85251952
],
[
-0.31059548,
-0.36067869,
0.58751698
],
[
-0.09452192,
0.16368278,
0.44753569
],
[
-0.50622116,
0.99121158,
0.57645338
],
[
0.31053807,
0.20931492,
-0.4352336
],
[
-0.40487749,
-0.21435742,
0.07202067
],
[
-0.84030869,
-0.18516122,
-0.50063026
],
[
-0.03636366,
-0.50381958,
0.42675562
],
[
0.29083304,
-0.3532403,
0.67048337
],
[
0.21751923,
0.57388128,
-0.61384609
],
[
0.37464101,
0.27590827,
-0.17310462
],
[
0.18304691,
-0.34349427,
0.55671763
],
[
0.19690112,
-0.81477916,
-0.25518959
],
[
0.38743768,
-0.08439443,
0.03303079
],
[
-0.11949646,
-0.10366272,
0.39029097
],
[
0.22113784,
-0.05628293,
0.02081335
],
[
0.44008085,
-0.43439927,
0.08243145
],
[
-0.38390031,
0.0072956,
0.72857226
],
[
-0.3249916,
-0.26985063,
0.1191834
],
[
-0.14839366,
0.77393168,
-0.01189379
],
[
-0.13344175,
0.76561293,
-0.01495913
],
[
-0.40796809,
-0.50053258,
-0.22158334
],
[
0.58018802,
0.83634071,
-0.30270268
],
[
-0.40593481,
-0.74530926,
-0.08135832
],
[
-0.4988438,
0.72165299,
0.13178397
],
[
-0.34550982,
-0.32879728,
-1.23317168
],
[
0.07503572,
-0.04717119,
-0.22612093
],
[
0.35666533,
-0.11616793,
-0.22049314
],
[
0.24000308,
0.35310422,
-0.62788369
],
[
-0.30589782,
0.3438603,
-0.09410792
],
[
-0.38119979,
-0.39167569,
-0.79527277
],
[
0.30606844,
0.38351191,
0.58699867
],
[
-0.18286532,
-0.09155246,
0.16829085
],
[
-0.05926358,
-0.74324516,
0.51099835
],
[
0.60834455,
-0.23209784,
-0.22992202
],
[
0.26342267,
0.77705708,
0.08864455
],
[
0.93974441,
-0.19933013,
0.24150686
],
[
0.6051152,
-0.33330642,
0.73025258
],
[
-0.15318972,
0.10514814,
-0.25821811
],
[
-0.32234954,
1.19650238,
-0.5810936
],
[
0.37943396,
0.83522524,
-0.08034283
],
[
0.26710136,
0.79259118,
0.04008561
],
[
-0.35450402,
0.65744906,
0.1449137
],
[
0.06343049,
-0.78050962,
0.17468242
],
[
0.30969635,
0.21603244,
-0.1160712
],
[
-0.72583489,
0.88135914,
-0.40519291
],
[
-0.30659502,
0.63802718,
0.30353543
],
[
0.16245772,
-0.70058434,
-0.19557053
],
[
-0.3649532,
-0.34420624,
0.19542368
],
[
0.18452632,
-0.68622458,
-0.66033275
],
[
-0.16521506,
-0.38186614,
0.0452171
],
[
0.15741742,
-0.59787985,
-1.21625226
],
[
0.64265617,
0.76623981,
-0.35516613
],
[
-0.29905155,
0.09302014,
0.81515027
],
[
-1.19621198,
-0.18074143,
-0.17682764
],
[
0.23245887,
-0.41953064,
0.26719081
],
[
0.4155682,
0.08106783,
-0.27331023
],
[
0.56141647,
0.12695464,
0.1196911
],
[
-0.3692695,
0.19310559,
0.43620516
],
[
-0.6227019,
-0.68220965,
0.66181884
],
[
0.77978278,
-0.20854712,
0.18035354
],
[
-0.07957976,
0.7349829,
-0.68811384
],
[
-0.01319335,
-0.10013105,
-0.85268954
],
[
-0.38276615,
0.00019877,
-0.49468825
],
[
-0.11688488,
-0.25147795,
-0.23861066
],
[
0.67095988,
0.54986369,
1.07425975
],
[
-0.68297715,
0.23087971,
0.06756711
]
] |
[
[
0.05127641401294376,
-0.0024105581056797307,
0.0005147177092050101
],
[
-0.0024105581056797307,
0.03004968995612996,
0.010708125288604885
],
[
0.0005147177092050101,
0.010708125288604885,
0.03517021337002398
]
] | true
| null | null | null | null | null | 2.481583
| 0.865821
| null |
CO_9504021664014124825776192
|
9504021664014124825776192782490320639505494522588033160015195942941519558196515832771816673949787830840450286570469476619162438040314953615059973350554975
|
4318156058776588863570679145718797191019700944893477000929579765374978430209853858603261565810127901701835912602154049030265329349138406743370663127101230
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21418213,
1.50278169,
8.39406152
],
[
1.02679077,
10.30061618,
6.38753388
],
[
1.96200182,
5.66475644,
4.25587713
],
[
2.28974093,
7.04568201,
1.00832654
],
[
11.25240691,
4.90777123,
10.18575583
],
[
9.31951421,
8.51751137,
4.76252299
],
[
7.43648457,
0.53754404,
8.10033011
],
[
5.90054446,
2.74224501,
6.23437999
],
[
9.66675204,
2.3331322,
0.09258724
],
[
9.65780509,
0.76154071,
5.22756141
],
[
1.2795245,
9.96842819,
9.75970104
],
[
6.07941145,
6.4188653,
4.51992342
],
[
4.59211736,
10.6261552,
6.01904204
],
[
6.05229847,
2.77740526,
10.08168926
],
[
5.27738493,
6.47348722,
9.62987141
],
[
10.77210044,
6.03585669,
7.15099858
],
[
7.28371317,
4.88550674,
1.26818543
],
[
3.88132919,
0.98630427,
3.0662073
],
[
8.33243409,
7.99944193,
8.29998252
],
[
10.3593914,
5.96774818,
1.99861655
],
[
2.41683549,
2.10591737,
5.88949486
],
[
4.16178022,
9.6374937,
0.19207521
],
[
0.72326971,
2.75389043,
3.0592215
],
[
9.3580254,
10.55390065,
11.08105787
],
[
2.84235429,
7.57579069,
6.93940822
],
[
2.60734892,
1.19109124,
11.25874239
],
[
2.81802589,
4.19253859,
8.6704253
],
[
3.6852542,
4.1847646,
0.69828284
],
[
7.2984213,
8.110842,
0.3757525
],
[
7.31155169,
10.95311177,
2.3452589
],
[
3.50203848,
8.48929943,
3.75795344
],
[
8.73074961,
3.78810545,
4.68232982
],
[
0.90070102,
5.03772357,
8.30911889
],
[
7.71756496,
7.33842119,
5.09509086
],
[
6.099685,
0.50753953,
6.58195895
],
[
10.65763119,
10.15093287,
5.35415895
],
[
3.62286406,
8.5413918,
1.7605658
],
[
0.29237085,
4.80023578,
3.02014361
],
[
10.35556428,
2.32334777,
4.19917261
],
[
3.45435228,
6.18878467,
8.30151722
],
[
9.73249947,
7.81435388,
6.71236107
],
[
7.77088262,
9.88574116,
7.9370647
],
[
1.1382552,
6.40010901,
5.99822683
],
[
8.49210916,
8.77093236,
10.21287402
],
[
9.32699126,
1.07294045,
7.23722518
],
[
1.59492063,
8.82806479,
7.95413766
],
[
3.79222839,
6.17476151,
11.21927386
],
[
2.85913698,
0.095773,
6.56362083
],
[
10.2117695,
4.29374887,
0.52896088
],
[
1.93842843,
3.66038878,
4.70302914
],
[
2.01948604,
4.25231671,
10.59687035
],
[
3.99763293,
2.1907236,
10.44167703
],
[
8.70421592,
0.76734348,
1.14804019
],
[
5.62495868,
3.61628454,
0.79998901
],
[
8.52369504,
9.47937814,
1.44468636
],
[
11.15592003,
9.93983014,
11.11668806
],
[
2.87136768,
5.23459672,
2.21430821
],
[
2.25718342,
8.56485893,
10.98572241
],
[
6.80193023,
4.35590664,
5.32033809
],
[
10.29967821,
7.34077332,
3.59992512
],
[
8.34960788,
10.40263709,
4.04196943
],
[
1.05397863,
0.87060644,
10.01185413
],
[
3.17639919,
10.85036679,
10.13163015
],
[
9.91377965,
6.26576919,
9.01716531
],
[
9.81682565,
4.619639,
6.12783825
],
[
8.44269906,
6.68377684,
1.31795049
],
[
6.03651595,
9.92184266,
1.04416588
],
[
6.19286127,
5.64148226,
2.75755973
],
[
5.4242934,
8.14083212,
3.96961937
],
[
2.10465288,
8.82328452,
5.35629956
],
[
9.48307872,
0.77602679,
9.87996286
],
[
6.74774292,
6.08309038,
11.00116391
],
[
4.37127042,
8.91884962,
6.885912
],
[
0.09622698,
10.73107897,
8.19705343
],
[
4.93575942,
4.37938431,
9.56733546
],
[
1.96006334,
1.22903923,
3.86290496
],
[
1.62198545,
2.68036493,
7.83346026
],
[
0.38178729,
6.44958436,
0.48997918
],
[
3.38166891,
11.2949198,
1.38916816
],
[
5.88816364,
0.95481764,
2.76853139
],
[
4.33054238,
1.84187573,
5.07078977
],
[
6.72582341,
6.86746364,
8.31027303
],
[
6.55706725,
0.79686138,
9.7962436
],
[
3.81746383,
6.51807626,
5.0588397
],
[
0.39150318,
1.10170799,
6.17816129
],
[
1.80318848,
7.33855227,
3.0872576
],
[
8.69042162,
4.44624917,
2.7730018
],
[
10.67522349,
3.06081647,
9.63594359
],
[
2.94371582,
2.52546096,
1.63498781
],
[
7.82094122,
3.26505803,
11.0682506
],
[
11.27181545,
1.88678085,
1.4702226
],
[
4.00092563,
10.48970934,
4.13336616
],
[
7.99908788,
2.0180848,
5.24424837
],
[
5.43926824,
8.33381414,
10.54338139
],
[
6.66149195,
2.59819011,
8.00726147
],
[
4.07808305,
3.32533645,
7.07129734
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1629"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1150828000706037957949724
|
11508280007060379579497240165921866004600692618024702628851237574712754960790846147371835416897213752622117641407375867268662223793726478893901711328179016
| 2025-04-16T17:45:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.698575
|
[
[
-0.87270475,
0.43083396,
-0.19476259
],
[
-0.21511874,
1.22152716,
-0.53774983
],
[
0.45793817,
-1.91718655,
0.904517
],
[
0.37541369,
1.24275018,
-0.32203589
],
[
0.68207215,
-0.74303113,
-0.27563926
],
[
-0.04831313,
-0.21491326,
-0.8701118
],
[
0.3261212,
-0.1439274,
0.9250825
],
[
-0.6972202,
0.28999478,
-0.30519609
],
[
0.40590372,
-0.22063549,
-1.67102323
],
[
0.66253871,
-0.28138855,
-0.13778092
],
[
1.87754649,
-0.03156001,
-0.35529217
],
[
-1.30537996,
-0.47655925,
1.18516799
],
[
-0.4161847,
-0.2679651,
-0.97061035
],
[
-0.45867911,
0.23508308,
-0.14867612
],
[
-0.2214824,
0.59426137,
-0.01492902
],
[
0.06689523,
-1.09405942,
-0.28814334
],
[
-0.76860906,
-1.39028625,
-0.11421713
],
[
0.1973837,
0.67812385,
-0.41311934
],
[
-1.23519469,
0.49180996,
-0.55601869
],
[
1.73510384,
-0.13189826,
1.33013796
],
[
0.55474127,
-0.2097678,
0.07153874
],
[
-0.33652418,
-0.69912315,
-1.31322628
],
[
0.72511815,
0.28103865,
0.4052627
],
[
-0.78127356,
-0.46055094,
0.1960151
],
[
0.94581684,
-1.10394688,
1.95863314
],
[
0.82337263,
-0.59686462,
-0.14119963
],
[
0.30214741,
0.31199265,
-0.48815315
],
[
0.06210395,
-0.00501428,
0.47751965
],
[
-1.59142673,
-0.03270539,
0.18843664
],
[
-0.11355889,
-0.70810115,
1.17511959
],
[
-0.12227303,
0.21115596,
-1.00260689
],
[
0.49243444,
1.00044026,
-0.5825602
],
[
0.37913651,
0.17602425,
-0.83166509
],
[
0.50090549,
0.02961644,
0.37109085
],
[
-0.19919072,
-0.09636754,
-0.25142159
],
[
0.64215292,
1.01208367,
0.38502313
],
[
-1.17192201,
-0.80219493,
1.30597656
],
[
-0.72712975,
0.20050223,
-0.59687295
],
[
0.11296799,
0.17673167,
-0.34136424
],
[
-0.086697,
-0.08827181,
0.62058911
],
[
-0.27837585,
-0.21657988,
-0.52744129
],
[
0.33549795,
-0.21119891,
-0.01705252
],
[
-0.06906717,
1.24896448,
0.13303549
],
[
0.29301505,
0.42248332,
-0.27088032
],
[
0.26304565,
-0.51373104,
-0.30097698
],
[
-0.63942337,
0.10755963,
1.34251769
],
[
0.52089123,
-1.30923126,
-0.20051345
],
[
-0.43833495,
-0.27109813,
-0.37490257
],
[
-0.76931894,
-0.17734644,
0.51676793
],
[
0.25418925,
0.25767128,
0.09237435
],
[
-0.2248864,
-0.42111283,
0.67336695
],
[
-0.40048728,
-0.36923292,
0.69039008
],
[
-0.00686097,
0.37097652,
0.20189651
],
[
0.76028463,
0.49419388,
-0.49530292
],
[
0.22548678,
1.13776347,
0.65373658
],
[
-0.3505998,
0.33752309,
0.08063634
],
[
0.21039067,
0.15743885,
-0.17454434
],
[
-0.34893697,
0.8279724,
-0.45373157
],
[
0.52035231,
0.78929715,
0.57069546
],
[
-0.17765351,
0.05135323,
0.21781974
],
[
0.1100698,
0.00921945,
-0.34678398
],
[
0.51104779,
-0.08117047,
0.77803067
],
[
-1.67495348,
0.45821063,
-1.41061148
],
[
0.25505254,
0.01208103,
-0.41998434
],
[
-0.21841637,
0.19915133,
0.61518861
],
[
-0.24872146,
0.49895459,
-0.57022709
],
[
1.05423989,
0.1642454,
0.55795582
],
[
0.02170624,
0.39237773,
-0.48242073
],
[
0.84284365,
-0.39811267,
-0.01846634
],
[
0.54026537,
-0.53277617,
-2.26593061
],
[
0.01452203,
-0.72432617,
0.01221342
],
[
0.64811125,
-0.35156132,
-0.09313539
],
[
-0.93142617,
0.25797454,
-0.29920887
],
[
0.31915422,
-1.35372204,
1.35085504
],
[
0.16205691,
0.87373095,
0.04359208
],
[
-0.13195833,
0.65351246,
-0.20900309
],
[
0.26840513,
0.20565633,
0.22121293
],
[
-0.91668456,
-0.34344003,
0.05328817
],
[
0.51437945,
-0.4926223,
0.36573834
],
[
-0.32063822,
-0.57516048,
-0.42169903
],
[
-0.38326903,
-0.18966464,
-0.29785488
],
[
-0.06542597,
0.10241605,
0.43251322
],
[
0.12234744,
0.07640985,
-0.66313673
],
[
0.37772884,
0.46466096,
-0.71668712
],
[
0.15641533,
-0.63960063,
0.14982647
],
[
0.23158876,
1.56250261,
-0.22562971
],
[
0.26031069,
-0.09459467,
0.14456702
],
[
0.08889821,
1.11855024,
-0.13783424
],
[
-0.35456816,
0.46678746,
-0.78959788
],
[
-0.36454187,
0.71682294,
0.24949719
],
[
0.08955416,
0.21643452,
0.23713529
],
[
-0.25512546,
-1.13056367,
1.40015736
],
[
-0.57810708,
-1.55660686,
0.4098023
],
[
-0.40548358,
-0.17712968,
0.53207524
],
[
-0.40272715,
0.47333493,
0.89296793
],
[
-0.06750137,
0.09823812,
-0.21934403
]
] |
[
[
0.04362205427457951,
-0.0013354996647820267,
-0.001052891739961657
],
[
-0.0013354996647820267,
0.03684622360830794,
0.007803817742488932
],
[
-0.001052891739961657,
0.007803817742488932,
0.0278686343567447
]
] | true
| null | null | null | null | null | 2.439162
| 0.998337
| null |
CO_1126398271071252070344456
|
11263982710712520703444561871377329562950497382737364489925232791300081545690261976363209124763881597322123209414077170049153011143041909570339331496721603
|
4558491702515699236546906223225754292539353523531887849211479140125622065897462348052522666302808002321948727135685055309622685562052799636945075112214754
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2589845,
1.50624684,
8.49547698
],
[
0.95755678,
10.31892848,
6.48419195
],
[
1.8535992,
5.60922827,
3.89895276
],
[
2.27138116,
7.02830735,
0.96212475
],
[
11.02532894,
5.16409463,
10.21486927
],
[
9.22550488,
8.5852417,
4.77655215
],
[
7.55172118,
0.42914742,
8.27227191
],
[
5.90671408,
2.58073705,
6.33885364
],
[
9.76667483,
2.34570393,
0.25647589
],
[
9.59842318,
0.75138433,
5.46518617
],
[
1.46493963,
9.9924661,
9.73917982
],
[
5.97182682,
6.59224562,
4.3602632
],
[
4.52554481,
10.77993981,
6.07124828
],
[
6.14494916,
2.56736048,
10.27085493
],
[
5.21877149,
6.45312666,
9.53191984
],
[
10.90791321,
6.01403393,
7.04543673
],
[
7.17323713,
4.90774416,
1.25856483
],
[
3.96800649,
1.03149004,
3.07560833
],
[
8.51023361,
7.86919979,
8.36166841
],
[
10.09452893,
5.91304242,
2.01806792
],
[
2.35843709,
2.11280449,
5.97128051
],
[
4.27444592,
9.67036186,
0.27846303
],
[
0.68237502,
2.52346651,
3.17042739
],
[
9.5872485,
10.38884858,
11.13596812
],
[
2.88245546,
7.63550275,
6.61112008
],
[
2.55840016,
1.3258294,
0.05534939
],
[
2.83281617,
4.24259006,
8.54245972
],
[
3.70157057,
4.22293,
0.41514897
],
[
7.3009811,
8.14072528,
0.27462334
],
[
7.44114725,
11.0137413,
2.21697836
],
[
3.4344389,
8.58202524,
3.73613862
],
[
8.54159245,
3.82496116,
4.7462797
],
[
0.8671566,
5.32392548,
8.57231513
],
[
7.61683165,
7.42447208,
4.94227221
],
[
6.10036794,
0.40875661,
6.84885565
],
[
10.47180412,
10.07482922,
5.47650383
],
[
3.70239332,
8.47577874,
1.71987719
],
[
0.24342322,
4.66308545,
3.11152596
],
[
10.22701138,
2.17728142,
4.1520052
],
[
3.62764321,
6.21721844,
7.98396655
],
[
9.88365879,
7.74953423,
6.77155151
],
[
7.95831917,
9.81804245,
7.94610569
],
[
1.23250562,
6.10804643,
5.90544437
],
[
8.63878255,
8.65146088,
10.23171699
],
[
9.28199063,
1.1988232,
7.44387733
],
[
1.80826695,
8.90418261,
7.8323358
],
[
3.65342337,
6.24448822,
11.08207605
],
[
2.81850989,
0.14080242,
6.80550165
],
[
10.17763289,
4.39997815,
0.56133326
],
[
1.95029092,
3.57111577,
4.63805926
],
[
2.16981106,
3.88344363,
10.40662566
],
[
4.16490559,
2.1476713,
10.59416089
],
[
8.92669001,
0.56110599,
1.18216808
],
[
5.55298815,
3.63700561,
0.8628022
],
[
8.58228174,
9.31994326,
1.28409937
],
[
0.04181885,
9.70829694,
11.05647433
],
[
2.80013449,
5.22281184,
2.01621305
],
[
2.46375502,
8.52432882,
10.85662739
],
[
6.54931988,
4.19249985,
5.21563287
],
[
10.09293758,
7.42233385,
3.45033211
],
[
8.33152059,
10.48685508,
4.0811392
],
[
1.18219018,
0.81084669,
9.92606779
],
[
3.34859183,
10.8926949,
10.36891989
],
[
9.79033105,
6.24996402,
9.04015898
],
[
9.84890086,
4.7528164,
5.9323175
],
[
8.43050608,
6.60034523,
1.22666399
],
[
6.12316425,
9.82000756,
1.09667914
],
[
6.10648318,
5.55571155,
2.77356816
],
[
5.33283277,
8.27360234,
3.69631853
],
[
2.06312033,
9.05004798,
5.39503065
],
[
9.67473971,
0.80395798,
10.07962003
],
[
6.41646876,
6.18907629,
11.18843312
],
[
4.57192131,
8.83750492,
6.54352107
],
[
0.06953149,
10.80771205,
8.17943122
],
[
4.79526766,
4.33494743,
9.59873293
],
[
1.94145251,
1.08940364,
4.03551725
],
[
1.47350126,
2.77790444,
7.73897249
],
[
0.39708219,
6.44192525,
0.41661082
],
[
3.3062201,
11.31575451,
1.42960106
],
[
6.03205086,
0.99109328,
2.73896715
],
[
4.45933797,
1.61352307,
5.14722821
],
[
6.86219325,
6.82212844,
8.32081722
],
[
6.7452068,
0.66758848,
10.1248996
],
[
3.64780641,
6.63788184,
4.88743752
],
[
0.28655641,
1.12495079,
6.21526058
],
[
1.71941506,
7.33132255,
2.99869564
],
[
8.64873805,
4.52822787,
2.8182399
],
[
10.67262823,
3.04672682,
9.81272912
],
[
3.00162636,
2.47847256,
1.84079557
],
[
7.87775428,
3.09405409,
11.30660555
],
[
0.19682535,
1.91943647,
1.31131941
],
[
4.078524,
10.56727269,
4.00959557
],
[
7.95151985,
2.10074713,
5.38594729
],
[
5.53436181,
8.41794252,
10.33045392
],
[
6.75933282,
2.48903113,
8.16570717
],
[
3.9722042,
3.17182409,
7.10874807
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1877"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6043837085332196978376356
|
6043837085332196978376356417098469300995232533293890119197261687022771223511282251826584875612754702488590931143312203529627229657062763328037418211640971
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.189104
|
[
[
0.99393413,
0.92809053,
-0.03284956
],
[
0.56053246,
0.47797626,
-0.24210628
],
[
0.46393258,
-0.25307619,
0.45111569
],
[
-1.36298963,
-0.55712507,
0.44802435
],
[
-0.6397103,
-0.02684174,
-0.04237448
],
[
-0.4439753,
0.01249929,
0.63657297
],
[
-0.43552898,
0.35879397,
0.78184885
],
[
-0.63690343,
0.28455677,
-0.10558583
],
[
-0.1141451,
-0.06218843,
-1.16200188
],
[
-0.20620525,
0.80942688,
-0.79820339
],
[
0.34123111,
0.75050136,
0.81497648
],
[
1.26444609,
-0.18931522,
0.79602191
],
[
0.51853242,
0.0759618,
-1.4610918
],
[
-0.56958736,
-0.41349081,
0.02629137
],
[
1.19080711,
-0.16252512,
-0.84217893
],
[
-0.44622279,
0.13619627,
-0.64012032
],
[
-0.08702988,
0.84044917,
-0.04644225
],
[
0.30570128,
-0.15241552,
0.71874942
],
[
-0.12526243,
0.16920183,
1.17469707
],
[
-1.12116999,
1.50189287,
-0.31824089
],
[
-0.56765391,
0.1063032,
0.0211041
],
[
1.44472048,
-0.72370931,
0.25221844
],
[
-0.88068059,
-0.83024003,
0.2202917
],
[
0.49760433,
-0.90571105,
0.04023897
],
[
-0.13902027,
-0.30732848,
0.77856197
],
[
0.28400135,
0.39014289,
1.12940672
],
[
-0.66036551,
0.30224155,
-0.53500247
],
[
-0.44686292,
-0.84413432,
-0.15251298
],
[
-0.23776877,
0.20608591,
-0.00142234
],
[
0.07846559,
0.31167561,
-0.08407551
],
[
-0.60596806,
0.40621075,
-0.56126654
],
[
1.40661707,
-0.38643932,
0.13863994
],
[
0.67433607,
-0.44961942,
0.92425497
],
[
-0.71226673,
0.09723092,
0.00266516
],
[
0.05218194,
0.56358397,
-0.36062856
],
[
-0.39611155,
-0.54011983,
-0.57304712
],
[
-0.76425793,
-0.40563539,
1.52104234
],
[
-0.09835814,
0.01320186,
0.08628548
],
[
0.35708325,
-0.48469551,
-0.24630883
],
[
-0.24119852,
-0.36014715,
0.33067512
],
[
-0.30648336,
0.36917922,
-1.29322603
],
[
-0.01134156,
-1.3652908,
0.11838503
],
[
0.82400204,
0.60760766,
-0.49560117
],
[
0.62230822,
0.243373,
-0.81807492
],
[
-0.80516718,
0.7111275,
-0.14671866
],
[
1.15528064,
-0.66286951,
-0.36708757
],
[
0.54090196,
-0.31393726,
-0.65819406
],
[
0.98875751,
0.10594977,
0.41161367
],
[
-0.17261577,
-1.27822018,
-0.21317996
],
[
0.57760863,
-0.49594033,
1.08438433
],
[
0.00323973,
0.10139621,
-0.26689191
],
[
0.19152894,
0.4158465,
-0.45986027
],
[
0.09133833,
-0.07334314,
0.46608899
],
[
0.49835729,
0.63775279,
0.14942572
],
[
0.06150839,
0.17369033,
-0.17769051
],
[
-0.42435885,
0.20590503,
-0.4890113
],
[
0.05266683,
0.4863764,
0.4771835
],
[
0.34575337,
-1.29480525,
0.28101198
],
[
-0.30487274,
-0.23538345,
0.69092548
],
[
1.16844024,
-0.6868994,
-0.61663116
],
[
-0.19874906,
-0.7177295,
-0.45170171
],
[
0.09952232,
0.17093106,
-0.25370765
],
[
-1.86122804,
0.07233986,
-0.87193982
],
[
-0.1692588,
-0.28266796,
0.59022815
],
[
-1.33893462,
-0.46045104,
-0.17880415
],
[
0.27008689,
-0.67382737,
0.33373929
],
[
0.38865801,
-0.10776523,
0.51026176
],
[
0.27092424,
-0.33793568,
-0.31302452
],
[
0.12340701,
0.75899739,
-0.3342927
],
[
-0.39995482,
0.01657917,
0.70194845
],
[
0.00207758,
0.07760893,
-0.96631539
],
[
-0.42066224,
-0.4042613,
-0.53980152
],
[
-0.1360876,
0.25558247,
0.09130729
],
[
-0.27846801,
-1.1058308,
-0.4023372
],
[
0.0576889,
0.37336926,
-0.82543802
],
[
0.85310632,
0.30774965,
-0.05486123
],
[
0.2180789,
-0.07474098,
-0.31691103
],
[
0.7530157,
0.17415327,
0.06966775
],
[
-0.14723961,
-0.22234807,
-0.70093354
],
[
-0.60319181,
0.53324585,
0.41877578
],
[
0.27010287,
0.49361458,
0.95215597
],
[
0.08641735,
-0.28849352,
0.68404834
],
[
0.35602415,
-0.0084104,
-0.06789588
],
[
-0.29312339,
0.16300958,
0.29549518
],
[
-0.20628093,
0.27711166,
-0.05153738
],
[
0.22340677,
1.3586431,
-0.17313967
],
[
-0.3145133,
0.82476517,
-1.69810179
],
[
-0.22833168,
0.35265375,
0.92797871
],
[
0.10427084,
-0.39190656,
0.26281559
],
[
0.29888975,
0.80082186,
0.67214291
],
[
-0.54450044,
0.42525007,
0.03900403
],
[
0.21885948,
0.11271366,
0.09704372
],
[
-0.50682081,
0.26169063,
0.72921345
],
[
-0.70128522,
-0.38665485,
0.67178149
],
[
-0.34720862,
-0.19238582,
-0.80151556
],
[
0.43300762,
-0.40204443,
0.10255773
]
] |
[
[
0.047874221870557954,
0.005588666626235668,
-0.0034625791239107813
],
[
0.005588666626235668,
0.040443546303681036,
0.002189348617662715
],
[
-0.0034625791239107813,
0.002189348617662715,
0.03938448052530714
]
] | true
| null | null | null | null | null | 2.056619
| 0.932215
| null |
CO_7199356599382552317037238
|
719935659938255231703723834764336080629612230736533512372527620149433361459427640525515192673690628567018690813269248056582981912249511942484630093129464
|
3519557998333793019103188585447501637666352981269450399542362340811689990641710531922353898732665040639177514026337218993539533991064832368411956957111618
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00520332,
1.50459941,
8.32618652
],
[
1.02256326,
10.20306931,
6.31537529
],
[
1.96003592,
5.65339528,
3.89197217
],
[
2.27329654,
7.37509563,
0.68575247
],
[
11.28222708,
5.10453234,
10.21118524
],
[
9.10166926,
8.48621383,
4.80100925
],
[
7.85681625,
0.45331891,
8.26910111
],
[
5.91271477,
2.48687047,
6.43739547
],
[
9.74076358,
2.36707837,
0.1485703
],
[
9.82518879,
0.71570893,
5.32441469
],
[
1.23820404,
9.91643779,
9.6241527
],
[
5.7286337,
6.29679449,
4.42102165
],
[
4.47479238,
10.59914487,
6.14516397
],
[
5.8924419,
2.54128585,
10.37909621
],
[
5.08989649,
6.68767726,
9.75704063
],
[
10.93776794,
6.06678103,
7.08623762
],
[
7.18203985,
4.67540611,
1.35940917
],
[
4.0660198,
1.16143874,
2.97629768
],
[
8.40389841,
7.89173404,
8.3817011
],
[
10.21900014,
5.76475514,
2.09771229
],
[
2.47800034,
2.11289989,
5.89065478
],
[
4.6643718,
10.30214341,
11.31170294
],
[
0.93979499,
2.67481832,
3.03746151
],
[
9.34311582,
10.33447047,
11.30186323
],
[
2.86660814,
7.48491965,
6.55372775
],
[
2.22784317,
1.1937828,
0.08759273
],
[
2.941449,
4.2266657,
8.67391118
],
[
3.58808744,
4.25793016,
0.55766396
],
[
7.2148611,
8.02948982,
0.62423833
],
[
7.54587819,
10.97779513,
2.44595029
],
[
3.47947352,
8.83131819,
3.26249393
],
[
8.56335266,
3.82683564,
4.93359842
],
[
0.92786282,
5.23935536,
8.33712384
],
[
7.42645679,
7.41368498,
4.85840407
],
[
5.99293989,
0.33217825,
6.98324055
],
[
10.60364361,
10.10365545,
5.41809976
],
[
3.52758605,
8.88153223,
1.1285852
],
[
0.28794893,
4.72102794,
3.04574194
],
[
10.41265672,
2.24455233,
4.13330997
],
[
3.60997035,
6.26395918,
8.16796164
],
[
9.61905338,
7.68761971,
6.73802669
],
[
8.10463828,
9.91201099,
7.97771071
],
[
1.13834459,
6.3794873,
5.80506262
],
[
8.34538218,
8.65011538,
10.45223628
],
[
9.54211825,
0.95383854,
7.36348623
],
[
1.3772497,
8.72114385,
7.65160692
],
[
3.73548807,
6.31900268,
0.00220802
],
[
2.7300151,
0.07121473,
6.56740932
],
[
9.94964833,
4.40384481,
0.51561547
],
[
2.00693834,
3.67623225,
4.56521852
],
[
1.87985782,
4.38403554,
10.57258625
],
[
3.55981171,
2.33253785,
10.58854166
],
[
8.89398998,
0.63215213,
1.24988946
],
[
5.43875965,
3.4776046,
0.88806823
],
[
8.61380599,
9.33596869,
1.62582402
],
[
11.21101802,
9.88789412,
11.14682308
],
[
2.82488593,
5.1084637,
2.14656282
],
[
1.81023795,
8.22017886,
10.32783815
],
[
6.64925343,
4.26332133,
5.43627123
],
[
9.89985688,
7.30280708,
3.582296
],
[
8.43976561,
10.70191251,
4.26722368
],
[
0.8190341,
0.81842333,
10.07224461
],
[
3.02986357,
10.78701602,
10.31018376
],
[
10.00556465,
6.42317178,
8.9612346
],
[
10.04232326,
4.67289491,
6.07684938
],
[
8.32594656,
6.51134968,
1.44924582
],
[
6.19431281,
9.7651944,
1.31878015
],
[
6.01489418,
5.27569603,
2.8279576
],
[
5.03188624,
7.75714622,
3.364345
],
[
2.35455729,
8.97731543,
5.05642197
],
[
8.94108386,
0.58540086,
10.06044511
],
[
6.4413377,
6.18223165,
11.30677051
],
[
4.46665777,
8.73146224,
6.70476052
],
[
0.26327974,
10.85486179,
8.12128275
],
[
4.68247155,
4.40068273,
9.85800733
],
[
1.94590434,
1.17362673,
3.95820269
],
[
1.67258606,
2.66781723,
7.84692464
],
[
0.14572125,
6.37896433,
0.54597379
],
[
3.47703812,
0.08288564,
1.43509284
],
[
6.0250705,
0.89426629,
2.55326198
],
[
4.45635252,
1.70929698,
5.01582218
],
[
6.69575648,
7.01040542,
8.3580357
],
[
5.71806402,
0.57168507,
10.54844083
],
[
3.72830797,
6.21394012,
5.06168534
],
[
0.46761102,
1.06929108,
6.17924756
],
[
1.95113271,
7.40094513,
2.81800708
],
[
8.66767562,
4.25138281,
3.03198662
],
[
10.57020784,
3.00818889,
9.64233765
],
[
2.80807877,
2.56126246,
1.80139195
],
[
7.72295522,
2.93389638,
11.23832813
],
[
0.31185643,
1.94081783,
1.15517803
],
[
4.26408392,
10.56430582,
4.07414932
],
[
8.01373835,
1.95906532,
5.41938567
],
[
5.48170579,
8.6085186,
10.34471057
],
[
6.72933024,
2.4005717,
8.43777648
],
[
4.05376213,
3.26663873,
7.08477146
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_674"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6063218178473959520068001
|
6063218178473959520068001339991902049763068845188981682732969813582124584073998767203193354055160699593594697177505286414829534244121905564328690522168001
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.951209
|
[
[
0.48158232,
0.5646718,
-0.1556166
],
[
1.54351875,
-1.26376036,
0.64121088
],
[
-1.2464811,
-0.85570525,
-0.73049145
],
[
-0.23179553,
-0.21025361,
-0.82205523
],
[
-0.64744721,
0.35901937,
0.30232278
],
[
0.01512711,
-0.11964265,
-0.65631565
],
[
0.75934598,
-0.24270153,
0.71137009
],
[
-0.83884519,
0.88668952,
0.64199031
],
[
-0.36301669,
1.14368193,
0.8867772
],
[
0.52636384,
0.50042824,
-0.57915958
],
[
0.52616555,
-0.7673216,
-0.35677609
],
[
0.25224075,
-0.34286335,
0.7072496
],
[
-0.69773641,
-0.90248066,
1.02637299
],
[
-0.04733748,
-0.64341389,
0.38684473
],
[
-0.2420086,
0.34504257,
-0.02076576
],
[
-0.69925663,
-0.32234522,
0.42986812
],
[
0.91209126,
0.10967384,
0.16778285
],
[
0.40892446,
0.01471247,
0.95073515
],
[
-0.09210967,
-0.57531443,
-0.26209846
],
[
-0.49215155,
-0.55631916,
-1.40680581
],
[
-0.42041022,
0.46710506,
0.29897491
],
[
0.28094154,
-0.26525853,
-1.10843678
],
[
0.06129429,
0.60430579,
0.48892237
],
[
-0.15689441,
0.73796954,
0.11390866
],
[
-0.04477285,
0.62622261,
-0.51376452
],
[
0.35090566,
-0.16726062,
-1.9446138
],
[
0.6456638,
0.26307231,
-1.15041089
],
[
0.16943872,
0.57972224,
-1.10199159
],
[
-1.3791729,
-0.98949246,
1.91701111
],
[
1.50166955,
-1.02104345,
-0.25038273
],
[
0.19406908,
-1.23768219,
-0.30916627
],
[
0.72938552,
0.48266885,
0.37430704
],
[
0.43591597,
-0.38408847,
0.63635824
],
[
1.54319569,
1.06330597,
0.16877391
],
[
0.73900954,
0.0345207,
0.73377056
],
[
-1.30426915,
-0.02585516,
-0.29785943
],
[
0.11954902,
0.02741753,
0.32350407
],
[
0.28046585,
-0.35617536,
0.0869219
],
[
-0.31486557,
-0.40439515,
-0.00717723
],
[
0.50900214,
-0.38659781,
0.58123953
],
[
-0.13849841,
-0.04356049,
0.92436931
],
[
-0.55248175,
-0.16395823,
-0.11413577
],
[
0.88614489,
0.72581944,
-0.45350491
],
[
0.97618602,
0.87798671,
-1.574752
],
[
-0.18181482,
-0.29649865,
-0.19491124
],
[
0.23293335,
0.08397702,
-0.03044101
],
[
-0.17663318,
0.46696505,
-0.06359675
],
[
0.70331863,
0.3536546,
-0.70983863
],
[
0.51341259,
0.1714814,
0.34677866
],
[
0.2933465,
-0.59670161,
-0.51942199
],
[
-0.45066701,
-0.80361643,
1.1368814
],
[
-0.9911874,
0.38668596,
0.49861031
],
[
0.10970109,
0.08843729,
-0.70479657
],
[
-0.72159761,
-0.02328683,
-0.14975819
],
[
0.02692402,
0.18951562,
0.87747771
],
[
0.18745698,
0.17351553,
0.26461851
],
[
0.59173936,
-0.54009896,
1.30284216
],
[
0.19615134,
-0.0114843,
-0.71861284
],
[
-0.01832388,
-0.20482159,
-0.14981149
],
[
-0.60574878,
0.07359864,
0.68206858
],
[
0.35795321,
-0.14812409,
-0.21203893
],
[
-0.51159024,
-0.0619191,
0.24140418
],
[
0.40611594,
0.07689534,
0.50091125
],
[
-0.41389762,
0.45455807,
-0.13295938
],
[
-0.34933,
0.08820142,
0.24434586
],
[
0.76757656,
0.63989189,
0.63516845
],
[
0.42870224,
0.32671665,
0.60240861
],
[
-0.338883,
-0.2816191,
-0.38719001
],
[
-0.87966915,
-0.43020587,
-0.27347988
],
[
0.06126666,
0.60231495,
-0.02326065
],
[
0.10144774,
-1.19558811,
0.2449239
],
[
-0.91459814,
-0.0555239,
-1.31216378
],
[
0.13816012,
0.41942367,
-0.34185692
],
[
-0.33768977,
0.17998364,
-0.04604834
],
[
0.88291222,
0.52640629,
0.28092918
],
[
-1.11666609,
0.58745506,
-0.28463139
],
[
-0.40009259,
-0.21521082,
0.61701711
],
[
0.16073897,
0.91299898,
0.36571101
],
[
-0.15986944,
-0.41698807,
0.42323904
],
[
-1.70276931,
1.41948547,
0.43574766
],
[
0.90888137,
0.29638282,
-0.16709895
],
[
0.5024814,
0.07419998,
-0.83618387
],
[
-0.4445617,
-0.51571076,
-0.19108081
],
[
0.26945881,
0.33539404,
-0.44679655
],
[
-0.06698422,
0.39396419,
-0.4027131
],
[
-0.35912976,
0.41930261,
0.85990938
],
[
0.25901275,
0.01916416,
0.19314352
],
[
0.34301708,
-0.78101769,
-0.45601132
],
[
0.19547012,
-1.17370043,
1.21259567
],
[
-0.16604513,
-0.36364731,
-0.48051316
],
[
-0.17124994,
-0.23437958,
-0.42475308
],
[
-0.27742818,
1.45309682,
-0.65947914
],
[
-0.60903297,
-0.76553728,
-0.20709547
],
[
-1.39566515,
-0.37035951,
-0.31095797
],
[
0.31106027,
-0.11289749,
-0.91700309
],
[
-0.07243956,
0.24318195,
0.0398371
]
] |
[
[
0.02094149142136827,
-0.005406056721558673,
0.0015114750200204644
],
[
-0.005406056721558673,
0.01902426227189646,
0.004194169795490253
],
[
0.0015114750200204644,
0.004194169795490253,
0.01933712276024244
]
] | true
| null | null | null | null | null | 2.560497
| 0.973261
| null |
CO_9231164102325195903514792
|
9231164102325195903514792444156512257749393201369636159248629721221919134869818952866258749290009056299824782991605374262781903730802998949389923872631362
|
2556465352817975795410922726286175322320204703323529018721706331108818187162474923105447538318480649175949213248282112031626699247441480944660625796245595
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00533452,
1.5366191,
8.59355192
],
[
0.93973189,
10.39730586,
6.44640858
],
[
2.0021388,
5.65958541,
4.24821462
],
[
2.24376584,
7.0226283,
1.1169988
],
[
10.89062341,
5.29904952,
10.21661708
],
[
9.12011377,
8.5998371,
4.87438214
],
[
7.57039851,
0.30691244,
7.80486221
],
[
5.85095546,
2.42344017,
6.08608013
],
[
9.71968155,
2.48478618,
0.1763175
],
[
9.68526883,
0.67739806,
5.41170763
],
[
1.38332041,
10.05367921,
9.82891723
],
[
5.85500952,
6.54671487,
4.50768128
],
[
4.53783635,
10.31134799,
5.88120978
],
[
6.23095575,
2.92868071,
9.93790208
],
[
5.23848163,
6.42713259,
9.67020529
],
[
10.86453508,
5.91909694,
7.01962869
],
[
7.33964376,
4.94553467,
1.23403726
],
[
3.89172145,
0.98001989,
2.8916614
],
[
8.4043457,
7.90840083,
8.20607277
],
[
10.16995893,
6.07994654,
2.24916527
],
[
2.52383925,
2.00187482,
5.89080795
],
[
4.21471925,
9.48814903,
0.35838951
],
[
0.55478195,
2.819138,
3.32292439
],
[
9.23277834,
10.586842,
10.85430834
],
[
2.71894455,
7.60410993,
7.09832919
],
[
3.19890648,
1.22420412,
11.01288615
],
[
2.81830947,
4.15736793,
8.52954834
],
[
3.73019649,
4.23092062,
0.77507963
],
[
7.32648075,
8.16913651,
0.27077956
],
[
7.44964758,
10.97269502,
2.28083443
],
[
3.34021385,
8.55313341,
3.8204903
],
[
8.50038279,
3.81618291,
4.76953156
],
[
0.88131944,
5.33810078,
8.54956618
],
[
7.54619983,
7.2592146,
5.05676106
],
[
5.91342774,
0.27964629,
6.42970508
],
[
10.65412005,
10.11719981,
5.34894554
],
[
3.84705798,
8.18790867,
1.88665759
],
[
0.12948012,
4.9116788,
3.32938745
],
[
10.19649455,
2.3144935,
4.27218749
],
[
3.52153596,
6.14013818,
8.18281706
],
[
9.85943236,
7.6063823,
6.49118761
],
[
8.23692291,
9.72688601,
7.30225828
],
[
1.1930508,
6.25194929,
6.03422194
],
[
8.41432737,
8.61416128,
10.07078378
],
[
9.4307763,
1.07533461,
7.39937021
],
[
1.49555287,
8.72951231,
8.17064617
],
[
3.62281965,
6.07308457,
11.15788616
],
[
2.80116718,
11.31841163,
6.57225497
],
[
9.56049456,
4.71163597,
0.40914068
],
[
1.8696048,
3.75913681,
4.91821651
],
[
2.83772673,
3.42704353,
10.32510829
],
[
5.08612171,
1.45876287,
10.37371343
],
[
8.75116569,
0.7853126,
1.20385624
],
[
5.63435303,
3.8728045,
0.98087085
],
[
8.58055534,
9.55261361,
1.08762083
],
[
10.96771171,
9.75344101,
10.65892944
],
[
2.62153805,
5.16904643,
2.10937583
],
[
2.13922399,
8.74351473,
0.07323479
],
[
6.54602626,
4.29682405,
5.30595851
],
[
10.1040683,
7.6709187,
3.43400486
],
[
8.35271625,
10.57488683,
4.17547244
],
[
1.46776941,
0.91799728,
9.96909845
],
[
3.36707463,
10.59383007,
10.1120963
],
[
9.79397554,
6.30145751,
8.8290082
],
[
9.80954098,
4.61089383,
6.00480624
],
[
8.39472555,
6.77616072,
1.34718368
],
[
6.10825422,
9.69465582,
1.20997205
],
[
6.18731001,
6.00512596,
2.74618668
],
[
5.26294337,
8.62090826,
4.65342678
],
[
2.10713757,
8.8344516,
5.46615122
],
[
10.0546548,
1.10851014,
10.13124245
],
[
6.69629316,
6.12291171,
11.09695187
],
[
4.25766539,
8.83443721,
7.207554
],
[
0.26974155,
10.87828507,
8.25286495
],
[
4.96289936,
4.35139159,
9.37173914
],
[
2.06319364,
1.39902464,
3.81117899
],
[
1.5692669,
2.74451987,
7.6687713
],
[
0.36627079,
6.16913107,
0.58318853
],
[
3.58444805,
11.24915986,
1.21836962
],
[
5.94243377,
0.67193336,
2.74416707
],
[
4.34113314,
1.75073696,
4.85089111
],
[
6.71231575,
6.96563987,
8.43492155
],
[
7.73178683,
0.04744,
9.67755941
],
[
3.70910279,
6.51815194,
4.94163175
],
[
0.38991795,
1.00923597,
6.12296711
],
[
1.75021943,
7.35085424,
3.05293756
],
[
8.64325024,
4.60492916,
2.93329388
],
[
10.77231525,
3.38627142,
9.85023503
],
[
3.18943078,
2.40802427,
1.38978437
],
[
7.77661639,
3.17580722,
11.21409331
],
[
11.23227305,
2.54607225,
1.53988393
],
[
3.71495587,
10.47243177,
3.97659803
],
[
7.91118302,
2.02151052,
5.48035168
],
[
5.51345267,
8.33174877,
10.53620797
],
[
6.65320733,
2.25996607,
8.08751231
],
[
4.02983718,
3.04658939,
7.02434858
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4936"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6059098807757831168417060
|
6059098807757831168417060421017102886779247991092571401237013180231176254735238001689981792501067233538019707054822140212789731116689368236322155615113175
| 2025-04-16T17:08:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.935445
|
[
[
-0.73468083,
-0.15761336,
0.99175585
],
[
-0.11986281,
-1.15210573,
-0.51542008
],
[
-0.35392155,
-0.11953361,
0.040751
],
[
1.55594335,
0.58127459,
-0.16916519
],
[
-0.31843713,
3.11704683,
-1.52718319
],
[
0.38887743,
-0.56410276,
0.50797194
],
[
0.56949367,
-0.74171698,
-0.3151837
],
[
0.46888301,
-0.168972,
0.50445611
],
[
-1.23822839,
-0.52832683,
0.16179756
],
[
-0.42192222,
-0.60480647,
-0.76045244
],
[
1.3828111,
-0.4249343,
-0.57421694
],
[
0.02878881,
0.25557475,
-0.32160647
],
[
0.17970866,
0.074844,
-0.1275704
],
[
0.66701117,
0.25109034,
0.70210841
],
[
0.63166208,
-0.70328738,
-0.46678636
],
[
1.15541541,
0.75362462,
0.89525369
],
[
0.7184945,
-0.50777302,
0.23343728
],
[
-0.11285418,
-1.3407692,
-1.00891627
],
[
-0.44300747,
0.76792537,
0.05360126
],
[
-0.3099732,
-1.2448543,
0.41453567
],
[
-1.1162886,
1.25342277,
0.11382521
],
[
0.1448322,
0.04471863,
0.37768198
],
[
-0.93104866,
1.09970415,
0.97208267
],
[
-0.15010437,
-0.46456788,
0.69530692
],
[
0.60064937,
-0.63883603,
0.70801028
],
[
0.45549011,
-0.39595792,
-0.48154025
],
[
0.06671506,
-0.20936894,
-0.93634697
],
[
0.06355548,
-0.40921592,
0.35346961
],
[
0.4102091,
0.29958677,
-1.89956054
],
[
0.22066332,
0.95633049,
-0.25094031
],
[
0.4303091,
0.52658348,
-1.76754619
],
[
1.01180624,
1.07853985,
-0.61935667
],
[
0.84695819,
-0.76371979,
-0.35063835
],
[
-0.2418094,
-0.0341636,
-0.11165701
],
[
-0.52632828,
-0.29077994,
-0.78682668
],
[
0.01798558,
0.20099444,
-0.28013383
],
[
-1.13792633,
-0.01495543,
0.65495284
],
[
0.43255745,
-0.61748865,
-0.25751684
],
[
0.97999094,
-0.61412845,
-0.30331166
],
[
-0.56183141,
0.55938035,
-1.30666853
],
[
-1.17371913,
-0.16159544,
-0.06334873
],
[
-0.36683838,
0.0145913,
0.17306791
],
[
0.77093159,
0.35341838,
-0.04725903
],
[
-0.06352273,
-0.23467093,
1.38000387
],
[
0.17525478,
0.06160197,
0.55660097
],
[
0.35357783,
0.63526557,
0.48754159
],
[
0.14074864,
-0.4256551,
0.34568324
],
[
-0.68957978,
0.76124835,
0.12721461
],
[
-0.5880295,
0.27916167,
0.53490124
],
[
0.51187044,
-1.37792455,
-0.14238515
],
[
-0.0229002,
0.17399352,
-0.02285273
],
[
-0.07862698,
-0.07441934,
-0.05502305
],
[
0.36481114,
-0.39434309,
-0.04312496
],
[
-0.59601301,
0.67456637,
0.01580506
],
[
0.08312085,
-0.46902256,
-0.75273018
],
[
-1.31548243,
0.25868128,
0.631315
],
[
0.0985181,
-0.27710325,
-0.64524924
],
[
-0.51940513,
-0.48085742,
0.66917626
],
[
-0.21121289,
-0.07583144,
0.3931091
],
[
-0.42582601,
0.33316672,
-0.03255685
],
[
0.41766766,
-0.11096103,
0.13144147
],
[
-0.09894724,
-0.35121059,
0.25759374
],
[
-0.66675532,
0.29581884,
-0.10499882
],
[
0.08583354,
-0.52264728,
-0.39340081
],
[
-0.03783634,
-0.13164695,
-0.01209964
],
[
-0.14774119,
-0.07742144,
-0.20022987
],
[
0.08772329,
0.07367095,
0.43573326
],
[
0.08523908,
0.41988106,
0.5018502
],
[
0.01127294,
0.06985875,
0.51934209
],
[
0.32480093,
-0.23773405,
-0.13464876
],
[
0.7887946,
0.21057285,
-0.77937118
],
[
0.20735619,
0.08745383,
0.24323981
],
[
-0.66724321,
0.21911699,
-0.8104209
],
[
0.04023216,
0.05520802,
-0.53737863
],
[
-0.89977244,
0.74203129,
-0.23179648
],
[
0.23202365,
-0.27831911,
1.02534909
],
[
0.43971752,
0.37441478,
-0.04250838
],
[
-0.31599492,
0.09829072,
0.72769408
],
[
-0.48514765,
0.32704984,
-0.47215417
],
[
-0.26151832,
0.57835954,
0.36723925
],
[
0.10865226,
-0.01390052,
0.56761437
],
[
0.06300058,
-0.31011743,
0.10344435
],
[
-0.6324757,
0.2837178,
-0.25852249
],
[
0.21460704,
0.51833504,
0.06919391
],
[
0.53411345,
0.22033804,
0.35321063
],
[
0.1252492,
1.05238887,
0.10915936
],
[
-0.59889133,
-0.05107983,
0.46327653
],
[
-0.06887101,
-0.9610936,
-0.36588411
],
[
0.02546305,
-0.4528763,
-0.1133704
],
[
0.04378389,
0.08965008,
-0.29477398
],
[
0.19936279,
-0.31027818,
0.19112392
],
[
0.12573755,
-0.58260994,
0.54545158
],
[
-0.53758954,
-0.89317814,
0.31018606
],
[
0.54134352,
0.99185872,
0.90479741
],
[
-0.17365205,
-0.50562192,
-0.11011471
],
[
-0.21335765,
0.30640164,
0.33647831
]
] |
[
[
0.026059648841431905,
-0.006413911672777294,
0.006712763025233629
],
[
-0.006413911672777294,
0.02443395316831726,
0.0014862462596732958
],
[
0.006712763025233629,
0.0014862462596732958,
0.031028801584420177
]
] | true
| null | null | null | null | null | 3.485638
| 0.898328
| null |
CO_1311711516521996056574526
|
13117115165219960565745264412108303146183015254195249220925287037776719766949507351229057680335683958579670888675767963677681604387263268748917004634613636
|
12118417415368347236322508987122373735662873504470693157075492520570733661681968638802904703301853073108754328493897587629799372983292546434235804075928732
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.09891548,
1.60873792,
8.71660875
],
[
1.02954543,
10.43734189,
6.44499329
],
[
1.87344665,
5.61178683,
4.14023674
],
[
2.20164778,
7.02091596,
1.01888829
],
[
10.91322869,
5.14987128,
10.32801886
],
[
9.1261727,
8.70328304,
4.93050205
],
[
7.59140893,
0.2822658,
7.82890544
],
[
5.80035202,
2.63169669,
6.15639586
],
[
9.76188016,
2.48782782,
0.26946952
],
[
9.77451114,
0.76834478,
5.37164815
],
[
1.40117771,
10.04123529,
9.75502477
],
[
5.91855165,
6.4580029,
4.5552663
],
[
4.57560137,
10.15711144,
6.01594341
],
[
6.29001341,
2.8067642,
9.96440529
],
[
5.18240907,
6.49444134,
9.51186189
],
[
10.71518349,
5.82597244,
7.08298218
],
[
7.27010309,
5.00846647,
1.24802087
],
[
4.03536815,
1.05297823,
2.97194623
],
[
8.41186206,
7.81830325,
8.19114405
],
[
10.24094366,
6.27570804,
2.15423462
],
[
2.5697339,
1.99361988,
5.79301081
],
[
4.17577312,
9.5031906,
0.20346367
],
[
0.53397727,
2.80555794,
3.2811452
],
[
9.25258036,
10.56828816,
10.85054115
],
[
2.60080508,
7.54254175,
6.95773184
],
[
3.13079412,
1.24349585,
11.15539207
],
[
2.77132253,
4.15173986,
8.64537068
],
[
3.84262212,
4.28613598,
0.72942302
],
[
7.25279312,
8.14130411,
0.38758145
],
[
7.50257947,
10.88778502,
2.27225116
],
[
3.32073926,
8.48903647,
3.80220905
],
[
8.42975913,
3.82595023,
4.71268169
],
[
0.87016142,
5.29775455,
8.67627872
],
[
7.61239126,
7.36210244,
5.01655464
],
[
5.85510616,
0.22665515,
6.75397179
],
[
10.56382636,
10.13235218,
5.55827078
],
[
3.84850635,
8.20695704,
1.80724888
],
[
0.08473677,
4.95535116,
3.2277045
],
[
10.01650945,
2.46467112,
4.21387577
],
[
3.52166081,
6.03679047,
8.31453136
],
[
9.969986,
7.61847081,
6.68201226
],
[
8.17699582,
9.66428231,
7.21149068
],
[
1.05548512,
6.25520484,
6.02108533
],
[
8.31992355,
8.72487026,
9.96097946
],
[
9.41161723,
1.094799,
7.25697724
],
[
1.41258747,
8.73379987,
7.97034787
],
[
3.46778698,
6.05892127,
11.06289071
],
[
2.95396578,
11.32764895,
6.46626441
],
[
9.88765699,
4.61505846,
0.58549353
],
[
1.72217381,
3.77913268,
4.92837708
],
[
2.74765487,
3.36660502,
10.4681049
],
[
4.93535042,
1.56088099,
10.47472759
],
[
8.64332649,
0.82055963,
1.15344178
],
[
5.73135778,
3.75507721,
0.9435811
],
[
8.64004239,
9.53349114,
1.20170046
],
[
11.09312293,
9.74234473,
10.65042253
],
[
2.82036601,
5.1966928,
2.24852402
],
[
2.33703433,
8.62084039,
11.00605986
],
[
6.44646273,
4.44435328,
5.25746837
],
[
10.12439804,
7.64377627,
3.5974631
],
[
8.40559331,
10.56326985,
4.10720396
],
[
1.39925973,
0.93556771,
10.0791119
],
[
3.4146524,
10.71995471,
10.11470935
],
[
9.74046074,
6.24648494,
8.99355034
],
[
9.53151447,
4.63028549,
6.12629437
],
[
8.45126805,
6.86044974,
1.39099573
],
[
6.12706218,
9.63657385,
1.13001159
],
[
6.06833409,
5.90064597,
2.7035623
],
[
5.16950052,
8.4810386,
4.59060997
],
[
2.13517175,
8.93037665,
5.457311
],
[
10.02064915,
1.00091441,
10.2744226
],
[
6.58706541,
6.21746678,
11.07864683
],
[
4.27417968,
8.66623518,
7.28625031
],
[
0.32885438,
10.99349992,
8.21385799
],
[
5.17767547,
4.33168984,
9.55482367
],
[
2.04069609,
1.55773851,
3.62031186
],
[
1.50708647,
2.64499147,
7.70938015
],
[
0.33980655,
6.45472549,
0.45512982
],
[
3.58995194,
11.18635075,
1.33156442
],
[
5.97374571,
0.68771996,
2.65352137
],
[
4.4234114,
1.97973178,
4.78986278
],
[
6.68043586,
6.92975635,
8.19642305
],
[
7.72267821,
11.27865521,
9.69567151
],
[
3.61485758,
6.49053718,
4.88093821
],
[
0.47111979,
0.9964713,
5.71474106
],
[
1.62793528,
7.31998178,
3.00340488
],
[
8.66270659,
4.6837629,
2.87394074
],
[
10.84668152,
3.265938,
9.89449086
],
[
3.38715207,
2.46085193,
1.53255949
],
[
7.88890482,
3.27416178,
11.14514166
],
[
0.02454264,
2.45303647,
1.46399962
],
[
3.75645012,
10.54462764,
4.00035361
],
[
7.70465154,
2.09996018,
5.32636756
],
[
5.22323035,
8.2630177,
10.31545348
],
[
6.78343111,
2.37882213,
8.02680936
],
[
3.95388273,
3.10703662,
7.04054304
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4294"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6060228850011309515365056
|
6060228850011309515365056051296457724570268487387589818744146198124101715448999774299974941430143796043528332974374219387706474672036994476821980395315691
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.668778
|
[
[
-0.31436375,
1.1140211,
-0.31362549
],
[
0.44321787,
0.01995392,
0.11385481
],
[
0.03650056,
0.12317774,
0.21295576
],
[
-0.13726997,
0.57728031,
-0.06704446
],
[
-0.17689542,
0.20546009,
-0.12148006
],
[
-0.06940589,
-1.40089928,
-0.70062793
],
[
0.50155678,
-0.51212124,
-0.48553462
],
[
-1.30080192,
0.28850192,
0.39810266
],
[
-0.05112358,
0.13423475,
0.02146636
],
[
0.08974051,
0.47529161,
1.11532889
],
[
-1.5568329,
0.29859187,
-0.34669247
],
[
0.64282219,
0.6732355,
-0.39959946
],
[
-0.80608856,
0.80802185,
0.53238102
],
[
0.39912236,
-0.07878833,
-0.32447157
],
[
-0.78574542,
1.1140797,
-0.98615878
],
[
-0.91876223,
0.17012431,
0.4367946
],
[
0.3909961,
-0.07613669,
0.51530427
],
[
-0.42688252,
-1.42968437,
0.25670282
],
[
1.01527865,
0.2943848,
-0.15744256
],
[
-0.43064494,
0.96964854,
0.04132634
],
[
0.48876709,
0.47577768,
0.98422998
],
[
0.25027905,
-0.12757751,
0.02924687
],
[
-0.06122076,
-0.06037481,
-0.1738419
],
[
0.9273658,
-0.12697802,
-1.04608211
],
[
0.70587874,
-1.27301356,
-0.26247015
],
[
-0.48031671,
-0.05713075,
0.14201063
],
[
0.778285,
-0.07249158,
-1.25976267
],
[
0.55537995,
-0.90016684,
-0.78558025
],
[
1.06792633,
-0.88145859,
-0.08592681
],
[
-0.08840347,
0.73352075,
0.24467919
],
[
1.47131174,
2.03238453,
0.93696092
],
[
-0.34460322,
0.47120723,
-0.32823426
],
[
1.01782427,
-0.03869755,
0.12359373
],
[
0.68027807,
0.13528446,
0.02877477
],
[
-0.22303076,
-0.27838081,
-0.29660628
],
[
0.7770004,
0.5060014,
1.05933711
],
[
-0.31824041,
-0.80140463,
-0.42486991
],
[
0.42686274,
-0.04375556,
0.62503494
],
[
0.33522762,
-0.19813343,
0.01089529
],
[
-0.40930356,
0.05781324,
-0.09545527
],
[
0.56048043,
-0.18472527,
-0.94971764
],
[
-0.26844166,
0.69939632,
-0.18599747
],
[
-0.67260438,
0.50042329,
-0.35601882
],
[
-0.27514306,
0.09472286,
1.23603105
],
[
0.04190199,
-0.04696587,
-0.61755551
],
[
-0.16614072,
-0.63047879,
-0.09818747
],
[
0.45021503,
0.38593747,
0.21119234
],
[
0.10588608,
-1.02683903,
-0.12085816
],
[
-0.51110913,
0.29329655,
1.10054055
],
[
-0.51229327,
-0.22584372,
-0.27014641
],
[
0.03472411,
0.10536268,
-0.31186497
],
[
0.03677373,
0.5907611,
-0.00643166
],
[
-0.2678539,
0.45711841,
-0.41132493
],
[
-0.29497773,
0.50365854,
-0.03623882
],
[
0.53343863,
-0.4371286,
-0.1077304
],
[
-0.75491868,
0.01816392,
0.26837451
],
[
-0.10589176,
0.01160132,
0.07596291
],
[
0.47339238,
-0.52403719,
0.327707
],
[
-0.56337601,
0.20021613,
-0.02526329
],
[
-0.56687408,
-0.25670041,
0.94428602
],
[
-1.08020058,
-0.39095827,
-0.2824937
],
[
-0.04724824,
-0.44015081,
-0.0553061
],
[
0.05682848,
0.55191302,
0.03710755
],
[
1.07335398,
-0.19590463,
0.40469714
],
[
1.38510539,
0.58310369,
0.72440148
],
[
-0.71737361,
-0.16756477,
-0.66269254
],
[
0.00545504,
-0.17202013,
0.05724159
],
[
-0.75683454,
0.1995391,
0.62420155
],
[
-0.08168378,
-0.40193542,
-0.63600433
],
[
-0.16275483,
-0.48375531,
-0.22408001
],
[
0.22431304,
0.02710713,
0.8780438
],
[
0.42425322,
-0.37993186,
0.77049821
],
[
-0.27196372,
0.13875798,
-0.1086591
],
[
-0.21693855,
-0.60000429,
0.15487361
],
[
-0.06018938,
-0.61116872,
0.41230677
],
[
-0.00053489,
-0.276548,
-0.64156292
],
[
-0.42721755,
-0.07320806,
0.67326143
],
[
0.53822951,
-0.1312367,
-0.16768529
],
[
0.52972585,
0.18373939,
0.44413723
],
[
0.65551026,
-0.06586151,
-0.36030372
],
[
-0.23606932,
-0.06782177,
-0.66564589
],
[
-1.47261962,
-0.55802473,
-0.30069821
],
[
-0.26757884,
-0.28615026,
-0.05823226
],
[
-0.26304197,
-0.05669457,
0.12880201
],
[
-1.08188637,
0.13576273,
-0.58506319
],
[
-0.64967641,
-0.55363932,
-0.16154886
],
[
-0.32204222,
-0.31395135,
-0.00026173
],
[
0.23637518,
-0.26966318,
-0.04713278
],
[
-0.10625982,
0.48304502,
-0.39070439
],
[
-0.27919505,
0.3757696,
0.25445061
],
[
0.40458748,
0.28900959,
0.08982617
],
[
-0.39583244,
0.4821507,
-0.52596657
],
[
0.86205147,
-1.61224659,
-0.27954313
],
[
0.12751868,
0.46449939,
0.24186402
],
[
0.34600407,
0.29816111,
-0.21962729
],
[
0.56222287,
0.02014265,
0.60475831
]
] |
[
[
0.05544661841691506,
-0.0009960146710936205,
0.000015961236525365732
],
[
-0.0009960146710936205,
0.03551842956713802,
0.009551444417132267
],
[
0.000015961236525365732,
0.009551444417132267,
0.03599030897804997
]
] | true
| null | null | null | null | null | 2.678291
| 0.85293
| null |
CO_5106284627929176414444744
|
5106284627929176414444744927807458142834541149599972418803495108264791484302101763270480753196978336500918597069848401828586072355584765578232424326947276
|
10965438177605938671938894853394253077924054225715395392368973526588422196933492558449412946095800692730384486262405723840583398116152460704813963804146817
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0423621,
1.46550668,
8.35970432
],
[
1.18583874,
10.42284697,
6.32543831
],
[
2.10965069,
5.65370492,
4.07666912
],
[
2.14315376,
7.15442713,
0.79940237
],
[
11.10831915,
5.01773507,
10.12953328
],
[
9.20714625,
8.59106678,
4.75387435
],
[
7.61148071,
0.37351049,
8.41582729
],
[
6.03740963,
2.61578332,
6.3759552
],
[
9.66996397,
2.28895171,
11.30189937
],
[
9.74979425,
0.64847394,
5.33546723
],
[
1.46026268,
9.78473017,
9.69635174
],
[
5.87859458,
6.31197869,
4.4460927
],
[
4.72441072,
10.56441209,
5.97113776
],
[
5.76375712,
2.42629997,
10.41939701
],
[
5.16442454,
6.34044986,
9.71673077
],
[
10.83313862,
6.06547757,
6.90566757
],
[
7.24345259,
4.77214008,
1.16922509
],
[
4.13100361,
1.27628572,
3.10162631
],
[
8.36027216,
7.85971321,
8.44406099
],
[
10.19731696,
5.86366779,
2.06881593
],
[
2.55841829,
2.17930635,
5.93411437
],
[
4.65256142,
10.18578223,
0.07995774
],
[
0.77718784,
2.67795298,
3.10759732
],
[
9.40293166,
10.30615146,
0.02354043
],
[
3.01255655,
7.69688456,
6.7250897
],
[
2.26897465,
1.22952731,
0.2263974
],
[
2.71168865,
4.31023043,
8.59395786
],
[
3.46305168,
4.24619206,
0.61212568
],
[
7.1058928,
8.10836321,
0.52754718
],
[
7.48924176,
10.99681801,
2.44621789
],
[
3.34015313,
8.76208896,
3.28572891
],
[
8.61737117,
3.78800779,
4.65023819
],
[
0.68366047,
5.13611143,
8.26159199
],
[
7.42688618,
7.59372345,
4.78715083
],
[
6.17438605,
0.41188062,
6.79371948
],
[
10.71653307,
10.09705474,
5.20995212
],
[
3.3418759,
8.88321546,
1.27540496
],
[
0.2835338,
4.66792656,
2.96362626
],
[
10.23245149,
2.26210441,
4.20458984
],
[
3.54018281,
6.29528528,
8.19362239
],
[
9.59734936,
7.8052822,
6.68219002
],
[
7.83840867,
9.77326478,
8.06928782
],
[
1.30245257,
6.45773824,
5.94710835
],
[
8.43179255,
8.67384898,
10.35920175
],
[
9.33325197,
0.92645343,
7.34890884
],
[
1.98480798,
9.05249776,
7.77004004
],
[
3.56660264,
6.15903077,
11.15823919
],
[
3.04658236,
0.23655446,
6.58807714
],
[
9.92863575,
4.29223468,
0.25977596
],
[
2.0280062,
3.76828123,
4.71638396
],
[
1.78096398,
4.22649677,
10.53890644
],
[
3.7073304,
2.19738073,
10.70803477
],
[
8.9260943,
0.52666189,
1.32800762
],
[
5.42069502,
3.63955045,
0.82916351
],
[
8.45223152,
9.3644335,
1.56848912
],
[
11.31250712,
10.08866906,
11.0809235
],
[
2.87420993,
5.31413063,
2.15438825
],
[
1.61877092,
8.00961609,
10.40456323
],
[
6.73627764,
4.44567736,
5.38542194
],
[
10.17230029,
7.48733885,
3.39661111
],
[
8.54578483,
10.69732155,
4.21634549
],
[
0.9306346,
1.1974325,
10.09811847
],
[
3.00194155,
10.75235349,
10.36890052
],
[
9.77977236,
6.29636657,
8.80323064
],
[
9.65085623,
4.8542476,
5.85995464
],
[
8.43653148,
6.61702459,
1.3225138
],
[
6.11084823,
9.80212194,
1.43347135
],
[
6.29058737,
5.46912818,
2.72703079
],
[
5.02965273,
7.96872377,
3.63001097
],
[
2.45648439,
9.19681347,
5.21196141
],
[
9.01914617,
0.50699923,
9.96570831
],
[
6.47674685,
6.13654297,
11.19161389
],
[
4.72534484,
8.74231584,
6.71739309
],
[
0.36837299,
10.80403119,
8.18716183
],
[
4.64588107,
4.36757359,
9.61566505
],
[
2.09464696,
1.32316389,
4.05806011
],
[
1.61054317,
2.70099944,
7.7470815
],
[
0.16278412,
6.32721037,
0.54544017
],
[
3.53701949,
0.13726182,
1.42931692
],
[
6.05626506,
1.07185643,
2.70435888
],
[
4.6176152,
1.94289827,
5.06688583
],
[
6.82199136,
6.80320685,
8.59789023
],
[
5.94598989,
0.39874197,
10.47617653
],
[
3.81743143,
6.23243188,
5.0461898
],
[
0.53101142,
1.04639825,
6.22565839
],
[
1.89227886,
7.47178009,
2.94746182
],
[
8.77445154,
4.41418631,
2.72659437
],
[
10.40981085,
3.03120431,
9.50927592
],
[
2.71550319,
2.57524936,
1.88986906
],
[
7.69480457,
2.88020088,
11.25892661
],
[
0.04761958,
1.96209031,
1.33735257
],
[
4.39762851,
10.64262656,
4.01975365
],
[
7.80777311,
2.20810267,
5.51261247
],
[
5.36686912,
8.4025784,
10.60130394
],
[
6.46798457,
2.2885954,
8.46955633
],
[
3.87532668,
3.42328597,
7.0158964
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_836"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6055178456869328751742402
|
6055178456869328751742402016373904032166086682212948513985751621588360375373024017351033995420046252021081107272081661572270209470340331347503592865794056
| 2025-04-16T16:51:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.480407
|
[
[
0.04850199,
-0.2175323,
0.02220159
],
[
0.71097296,
0.16743958,
0.30946962
],
[
-0.08213992,
-0.86195749,
0.69293468
],
[
0.35366389,
0.4947038,
-0.32484078
],
[
0.16108148,
0.39930281,
-0.24852533
],
[
-0.28464541,
-0.82768945,
-0.49523348
],
[
-0.71050162,
0.05327782,
-0.03533111
],
[
-1.00371543,
-1.05612733,
-0.13773702
],
[
0.75095908,
-0.40063251,
-0.61662238
],
[
0.29398534,
-0.4409101,
-0.91532085
],
[
0.45288049,
0.12010744,
0.29792316
],
[
1.16673674,
0.41033267,
0.19334239
],
[
0.91581498,
0.16226455,
-0.03077297
],
[
0.7916754,
-0.17086955,
-0.46339775
],
[
-0.03930012,
0.72214812,
-0.51109564
],
[
0.67924111,
1.37160765,
0.39817155
],
[
1.23588005,
0.16651236,
0.52229593
],
[
-0.01197337,
-0.13613809,
0.81132245
],
[
0.45342896,
0.13016276,
0.33543964
],
[
-1.1383433,
1.54324699,
0.24813506
],
[
-0.0477507,
0.17736204,
0.01889313
],
[
-0.57847853,
-0.0567077,
-0.70285257
],
[
-0.44418899,
-0.09921536,
-0.41168569
],
[
1.23768903,
-0.2618343,
0.19459121
],
[
0.43349962,
0.04473522,
0.87492042
],
[
1.21426564,
-2.05354026,
0.18261859
],
[
-0.80067438,
1.17886346,
-0.84190168
],
[
-0.83626021,
1.1771359,
0.30832022
],
[
0.43566402,
-0.13409823,
-0.2843721
],
[
0.44411941,
0.0276562,
0.08062492
],
[
1.91212047,
-0.25088583,
-0.52165188
],
[
0.97137343,
0.08829144,
0.0965423
],
[
0.03973368,
-0.30850984,
-0.01336702
],
[
-0.41738754,
-0.20321263,
-0.01754359
],
[
-0.48297222,
-1.12243205,
-0.56730893
],
[
0.42985268,
0.45729722,
0.17974535
],
[
-0.83013303,
-0.41971884,
0.78693244
],
[
0.8401261,
-1.01187743,
0.47897777
],
[
0.27023701,
0.23994592,
-0.22078696
],
[
0.38532229,
-0.95545244,
0.1878507
],
[
-0.04530212,
-0.89099512,
0.52434198
],
[
0.25831033,
0.01671306,
-0.83431262
],
[
-0.10092951,
0.41234817,
-0.27260081
],
[
-0.222262,
-0.63660214,
-0.76054734
],
[
0.19647447,
0.37176662,
0.46508711
],
[
-0.09626298,
-0.17857909,
-0.89744944
],
[
0.29142085,
-0.63251911,
-0.58931495
],
[
-0.47618838,
0.18287688,
0.35376539
],
[
0.3170459,
-0.02318212,
-0.23762658
],
[
-0.27571205,
-0.27972503,
0.06912809
],
[
-0.20191545,
0.24926664,
-0.51402239
],
[
-0.43258302,
0.13166662,
0.25720502
],
[
-0.42138608,
0.34123228,
0.1946026
],
[
0.87626567,
-0.37293543,
-0.28638296
],
[
0.04164285,
0.17086874,
0.43032507
],
[
-0.28281073,
0.02925644,
-0.01772267
],
[
-0.05858956,
0.34490771,
0.63838932
],
[
0.42866324,
-0.40258683,
0.62972292
],
[
-0.50612273,
0.76306761,
0.14396475
],
[
0.18515283,
-0.04591325,
-0.10515512
],
[
0.62111139,
-0.41337926,
0.53528082
],
[
0.09245897,
1.14227927,
-0.00068948
],
[
0.19401537,
0.74111858,
0.29374089
],
[
-1.17007586,
0.5755528,
0.64731705
],
[
-0.24044725,
0.12777061,
-0.73414104
],
[
-0.06648429,
-0.73052987,
0.33061646
],
[
-0.52613018,
0.47503672,
0.59439105
],
[
-0.64470205,
0.23583666,
-0.04689151
],
[
-0.99656905,
0.74126455,
-0.67186777
],
[
-1.17709212,
0.61492924,
0.25966582
],
[
0.25719912,
0.3336328,
0.12859447
],
[
-0.44694304,
-0.44529302,
0.00894579
],
[
-0.45055241,
-0.15531257,
0.06213009
],
[
-0.2776337,
0.1718809,
0.01877019
],
[
-0.52283786,
0.8583241,
0.15591859
],
[
0.30169556,
-1.07524271,
-0.71793132
],
[
0.58259,
0.26407908,
0.61812533
],
[
0.12105625,
-0.43367585,
-0.17310707
],
[
-0.21583119,
0.14465102,
-0.30628666
],
[
-1.00850113,
0.47120647,
-0.1211692
],
[
0.06660343,
0.06264978,
-0.37797875
],
[
-0.51836976,
-0.61240617,
0.60211197
],
[
-0.97528799,
0.4530075,
0.30866117
],
[
-0.9631275,
-0.03083119,
-0.51549815
],
[
-1.01687264,
-1.22318183,
-0.35289633
],
[
0.4550692,
0.37500491,
-0.24709951
],
[
0.53448779,
0.22362425,
-0.42676217
],
[
-0.29309295,
-0.74621325,
-0.12031158
],
[
0.09910616,
-0.4707231,
0.36404035
],
[
-1.14573048,
-0.13351116,
0.10747718
],
[
0.25318675,
1.0267454,
0.65212767
],
[
0.07344246,
0.41909688,
-0.24655979
],
[
-0.13518271,
-0.21350014,
0.20863415
],
[
-0.25201933,
-0.58598768,
-0.74427955
],
[
0.19423561,
0.02365598,
0.91244187
],
[
0.85402223,
0.15919549,
-0.07602992
]
] |
[
[
0.02382368507595689,
-0.0049023365576749784,
0.0041678260332283085
],
[
-0.0049023365576749784,
0.02128257032796668,
0.0068549163103603815
],
[
0.0041678260332283085,
0.0068549163103603815,
0.018920756498658306
]
] | true
| null | null | null | null | null | 2.392659
| 0.882028
| null |
CO_3208590630205499819837715
|
3208590630205499819837715465414101891688853335957353808248737343555715487032486187778407440478091044879801424303026055207594197607899417542874272841691645
|
5522891426405458855098772323593394732955194418845750403573055505147399460094945121413407233494985132498472232812852116668724021932813147809588145351861592
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01015728,
1.55130333,
8.82819384
],
[
1.06582209,
10.37294132,
6.33281974
],
[
1.97454228,
5.70963857,
4.10253857
],
[
2.19974418,
7.0602517,
1.03815249
],
[
10.91856593,
5.28099781,
10.27837072
],
[
9.14405277,
8.65009544,
4.87138038
],
[
7.64505742,
0.29944412,
7.8022827
],
[
5.88581094,
2.59171663,
6.25189684
],
[
9.67073857,
2.46814794,
0.33569891
],
[
9.84323291,
0.80948522,
5.45242003
],
[
1.34776296,
9.90047116,
9.69457243
],
[
5.91921601,
6.48248119,
4.61904136
],
[
4.54582629,
10.33353453,
5.97106831
],
[
6.1748117,
2.80926769,
10.0631957
],
[
5.22792792,
6.43249929,
9.58853248
],
[
10.86777114,
5.82763381,
7.0603318
],
[
7.24124559,
5.00433277,
1.24891047
],
[
4.06034471,
1.0517901,
2.93118715
],
[
8.30369612,
7.87567168,
8.10094213
],
[
10.13587386,
5.98974077,
2.14319817
],
[
2.49689973,
2.12092722,
5.86483156
],
[
4.24341564,
9.59310894,
0.26065423
],
[
0.55528,
2.86427368,
3.34957206
],
[
9.1168069,
10.57038855,
10.81258297
],
[
2.82041597,
7.54278873,
6.91619601
],
[
2.9469376,
1.24853467,
11.07145823
],
[
2.8604409,
4.07672464,
8.6231804
],
[
3.68714137,
4.17579567,
0.67419837
],
[
7.24956567,
8.14021579,
0.28883558
],
[
7.49377539,
10.91788616,
2.22535362
],
[
3.41667099,
8.58103979,
3.714081
],
[
8.50535567,
3.79600215,
4.83980458
],
[
0.98378719,
5.28387585,
8.71557663
],
[
7.63397179,
7.36329658,
5.20045603
],
[
5.88844721,
0.42793856,
6.71227179
],
[
10.57483834,
10.17021078,
5.40832044
],
[
3.85440565,
8.27802324,
1.73066825
],
[
0.10367956,
4.96239531,
3.255784
],
[
10.12318805,
2.41956218,
4.26716703
],
[
3.54962633,
6.19853805,
8.24750166
],
[
9.90829343,
7.67895577,
6.63006989
],
[
7.94505544,
9.67879955,
7.39529361
],
[
1.26609966,
6.30079586,
6.04053092
],
[
8.34651808,
8.65209103,
10.00848552
],
[
9.53719296,
0.97313548,
7.38107967
],
[
1.60746867,
8.75903633,
7.97781109
],
[
3.50640477,
6.09031047,
11.16625825
],
[
2.90533549,
0.0673458,
6.37686938
],
[
9.66797042,
4.65830098,
0.59844649
],
[
1.88717456,
3.86903595,
4.89145577
],
[
2.66448962,
3.23385112,
10.44960397
],
[
4.86633805,
1.48507678,
10.45938285
],
[
8.76259574,
0.70029429,
1.09377266
],
[
5.55167053,
3.93937728,
0.95085536
],
[
8.58519388,
9.48415582,
1.09343492
],
[
10.88093913,
9.76847815,
10.44101515
],
[
2.65885397,
5.11973569,
2.12942053
],
[
2.11044387,
8.59097807,
11.07858961
],
[
6.60364825,
4.30832717,
5.37618156
],
[
9.9622972,
7.52275117,
3.53446037
],
[
8.30731024,
10.47799243,
4.00934802
],
[
1.18685047,
0.66584894,
10.24221722
],
[
3.29204729,
10.61068968,
10.08728006
],
[
9.87672375,
6.11859424,
8.80209859
],
[
9.73760241,
4.46938388,
6.28265555
],
[
8.37974018,
6.84634627,
1.35465812
],
[
6.16180153,
9.74748597,
1.07445305
],
[
6.22867964,
5.92858974,
2.80940829
],
[
5.28662984,
8.43200532,
4.59139556
],
[
2.40528762,
8.94219314,
5.40797432
],
[
9.85095196,
1.10544912,
10.14445237
],
[
6.75343454,
6.12221562,
10.93189844
],
[
4.39709534,
8.82730923,
7.17073669
],
[
0.51521565,
11.02433806,
8.07902126
],
[
4.96303747,
4.27266095,
9.5152543
],
[
2.11071974,
1.69606485,
3.81944265
],
[
1.43833297,
2.67960211,
7.77663656
],
[
0.24443133,
6.44606484,
0.61853934
],
[
3.5360107,
11.22656873,
1.31817357
],
[
6.05437019,
0.83122628,
2.71702135
],
[
4.45409488,
1.92187006,
4.93714548
],
[
6.61575093,
6.9411268,
8.1588563
],
[
7.62951055,
11.21205286,
9.63346967
],
[
3.78550396,
6.45622042,
4.94673673
],
[
0.55170598,
1.14526105,
5.83938233
],
[
1.71918915,
7.45521866,
3.07332067
],
[
8.51263207,
4.52584663,
2.98365611
],
[
10.96735982,
3.33505698,
10.08767659
],
[
3.25061444,
2.38722548,
1.48299599
],
[
7.82928861,
3.21762052,
11.17792746
],
[
11.22015213,
2.16944228,
1.60957438
],
[
3.86053935,
10.54010511,
3.94577406
],
[
7.86486091,
1.9826122,
5.47220778
],
[
5.36377581,
8.24089743,
10.5547328
],
[
6.72241378,
2.38683552,
8.11626353
],
[
3.87785317,
3.15810729,
7.12893065
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5287"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1151541956367715830589004
|
1151541956367715830589004115790158327753970331520604138183503708844391376598753357231937000953898489946260825645897836826627573377474125393461116635094462
| 2025-04-16T20:05:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.484411
|
[
[
0.44707717,
-1.62544412,
0.33189569
],
[
-0.46973333,
-0.18597117,
0.66182812
],
[
0.17178919,
-0.15800335,
-0.11749987
],
[
-1.00426593,
1.21961563,
0.57970987
],
[
-1.16557426,
0.53424803,
0.70090595
],
[
0.16342489,
0.76363358,
-0.04689165
],
[
0.43407337,
-0.39282288,
0.77161672
],
[
-1.62338474,
-0.12105038,
-0.22605715
],
[
-0.1848122,
-0.74309476,
0.59802569
],
[
1.08197537,
2.35367505,
-0.71616692
],
[
0.37295793,
0.72062734,
-0.15680057
],
[
-0.11106321,
-0.54538238,
1.53881233
],
[
0.96416124,
0.99473423,
-0.95258664
],
[
0.61725551,
-1.33245258,
0.64291272
],
[
0.33087544,
0.89194911,
0.69190088
],
[
0.23431401,
0.73612405,
-0.24581253
],
[
2.06846644,
0.42239268,
-0.07902777
],
[
0.12071881,
-1.66967625,
0.36270775
],
[
-0.23397383,
1.65437858,
1.36341394
],
[
-0.80008379,
-0.48027431,
-0.88764137
],
[
0.58678249,
0.58198235,
-0.20127163
],
[
0.95425427,
-1.25556619,
-0.7334994
],
[
0.1157718,
-0.52063571,
-1.18802076
],
[
-0.41071489,
0.31589728,
-0.63206686
],
[
-0.50297431,
-1.18120582,
0.76005538
],
[
0.26362398,
1.40950516,
-1.56410329
],
[
-0.25750161,
0.12525598,
-0.62679728
],
[
0.62343597,
-0.19227034,
-0.12840012
],
[
0.45281018,
1.23993258,
-1.10654058
],
[
0.67196442,
-0.35855194,
0.24781255
],
[
-1.64002866,
-0.12096892,
-1.757616
],
[
-0.06541059,
0.79863225,
-1.33389424
],
[
-0.48400396,
0.39064918,
-0.21756884
],
[
-0.98741045,
0.46463381,
-0.24774652
],
[
-0.06627683,
-0.1533658,
0.41529836
],
[
0.90218339,
-1.12876098,
0.50060431
],
[
0.40088613,
0.14175391,
-0.32972679
],
[
-0.89845802,
0.40058102,
-0.83294046
],
[
-0.61785218,
-0.88417972,
0.87988055
],
[
-0.83785236,
0.12126694,
-0.48614689
],
[
0.23022382,
-1.09056908,
0.7806995
],
[
0.10211927,
-0.84185216,
-0.5343363
],
[
0.2801925,
0.26415727,
0.52713319
],
[
0.35098969,
-0.28849956,
0.40106141
],
[
-0.6649914,
-0.37778822,
0.53631421
],
[
-0.18147703,
-0.70805284,
-0.34564425
],
[
0.12922385,
0.04975813,
-0.15568561
],
[
-0.47490791,
-0.14166444,
0.08029171
],
[
0.04247242,
0.18133311,
-0.2065609
],
[
0.91249796,
-1.46617424,
1.00055681
],
[
0.30799342,
-0.14773098,
0.44144173
],
[
-0.65759818,
0.30505074,
0.16533747
],
[
0.13351376,
-0.35847533,
-0.5675662
],
[
-0.9333813,
-0.72516616,
0.09573213
],
[
-0.17703767,
-0.29926123,
-0.02141309
],
[
-1.15662781,
0.01523225,
0.08063613
],
[
0.62017562,
-0.61866194,
-0.22696521
],
[
0.5939333,
0.13506031,
0.58336025
],
[
0.83613636,
-0.03132936,
-0.06752612
],
[
0.2868869,
0.0367759,
-0.34520858
],
[
-0.87723379,
-0.05858715,
-0.31814986
],
[
-0.13755509,
0.85316169,
0.32757927
],
[
0.11365509,
0.29848263,
0.41397131
],
[
1.83953504,
-1.17651364,
-0.12793473
],
[
-0.23625028,
-0.49621851,
0.08465683
],
[
0.14613105,
-0.06001396,
-0.50046542
],
[
-0.22585008,
0.00705336,
-0.08456967
],
[
-0.56748974,
0.24441811,
-0.16772811
],
[
2.52396921,
-0.58796203,
1.09860447
],
[
-0.6795911,
0.17197938,
0.61098089
],
[
0.01456468,
-0.02421904,
-0.07770782
],
[
-0.42381543,
-0.69973474,
-0.41845396
],
[
0.0718739,
-0.48849989,
0.05395298
],
[
-0.23071179,
0.03487182,
-0.53953606
],
[
-0.24224037,
0.44778328,
-0.17241435
],
[
-0.33449776,
0.79245304,
0.02522165
],
[
-0.60269595,
0.20444459,
-0.14387453
],
[
0.22253235,
0.42672065,
0.12028577
],
[
0.20518226,
-1.55426119,
0.87564429
],
[
-0.81914492,
0.6745167,
0.23348937
],
[
0.08172842,
0.82025321,
0.11899632
],
[
0.20166495,
0.10164877,
0.27210002
],
[
0.52046791,
0.32521323,
-0.45221685
],
[
0.30858888,
0.23292372,
0.47210947
],
[
0.11611441,
0.54713529,
0.13280349
],
[
-0.27644175,
0.88974866,
-0.57440209
],
[
-0.3478471,
-0.12210652,
0.10704619
],
[
0.01695946,
-0.53863119,
-0.34887664
],
[
0.36006532,
0.32745396,
0.48896662
],
[
-0.642601,
-0.57668471,
-0.73407885
],
[
0.95227574,
0.07234069,
0.91492556
],
[
0.23703013,
0.91408816,
-0.52197414
],
[
-0.10734445,
-0.22513844,
-0.31135453
],
[
-0.69704898,
0.0156934,
0.00071017
],
[
-0.00560317,
0.95716994,
0.50528332
],
[
-0.70490624,
0.20665844,
0.2057218
]
] |
[
[
0.014612706717883473,
-0.0029887298552696497,
0.0063324312677425386
],
[
-0.0029887298552696497,
0.01206908058010779,
0.009693558230955308
],
[
0.0063324312677425386,
0.009693558230955308,
0.020874174361189133
]
] | true
| null | null | null | null | null | 2.814792
| 1.02507
| null |
CO_1591562859213829484826403
|
1591562859213829484826403551272105258311612823119812512833153811182829738845958511356572049713028517662317366557906324855266991832218806727271000020414318
|
11222120494104661014568014778640576027439368986928077738147430580713927627340216065010274636098206864316334963793268238085873148451349828613826363036320495
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.26470681,
1.74956356,
9.01820922
],
[
1.02073863,
10.50005673,
6.31462176
],
[
1.88902422,
5.69875507,
4.21146325
],
[
2.26877593,
6.90431731,
0.98728439
],
[
10.87081573,
5.42934933,
10.27187662
],
[
9.09822859,
8.54257121,
4.94334399
],
[
7.51507212,
0.17150652,
7.79934494
],
[
5.92559534,
2.48876874,
6.12994113
],
[
9.6370497,
2.62423913,
0.26818237
],
[
9.57999385,
0.51757774,
5.27359791
],
[
1.4388266,
9.90814263,
9.69228964
],
[
5.95120024,
6.40850953,
4.59507426
],
[
4.45304486,
10.29670817,
5.92172698
],
[
6.25979716,
2.94717541,
9.91011035
],
[
5.21953171,
6.42024388,
9.50319139
],
[
10.92756635,
6.07288268,
7.1854497
],
[
7.1889647,
5.0209249,
1.26641021
],
[
3.95807467,
1.09463155,
2.93482189
],
[
8.20711226,
7.72093131,
8.01182354
],
[
10.12488963,
6.02948461,
2.34556106
],
[
2.50376793,
2.06491256,
5.81211266
],
[
4.17750734,
9.49168748,
0.29452686
],
[
0.44205371,
2.83757254,
3.49209306
],
[
9.23838828,
10.53841179,
10.77545886
],
[
2.8805615,
7.74927263,
6.96395086
],
[
3.25334305,
1.06520236,
11.0076545
],
[
3.02131531,
4.13625565,
8.50843187
],
[
3.53543278,
4.14168194,
0.67478648
],
[
7.26395817,
8.10948495,
0.37831943
],
[
7.46273831,
11.02793383,
2.19832765
],
[
3.45184607,
8.49047385,
3.74308794
],
[
8.61020138,
3.87265132,
4.9997494
],
[
0.91653871,
5.35417164,
8.71920389
],
[
7.7162786,
7.11926983,
5.29792382
],
[
5.92633108,
0.24845003,
6.40520968
],
[
10.49430019,
10.08892443,
5.45605308
],
[
3.72704982,
8.15955137,
1.7703031
],
[
0.16578612,
4.87802833,
3.37714955
],
[
10.02904809,
2.50405491,
4.31600464
],
[
3.65794353,
6.18031277,
8.15016642
],
[
9.89450548,
7.79284756,
6.67627701
],
[
7.88265725,
9.59939582,
7.2783033
],
[
1.20823919,
6.43922575,
6.01282359
],
[
8.21453946,
8.61084399,
9.91666075
],
[
9.33005432,
0.83799082,
7.16620476
],
[
1.57063925,
8.87354648,
7.93166674
],
[
3.39295994,
5.90676608,
10.97609264
],
[
2.89056697,
0.14010848,
6.45718343
],
[
9.59718214,
4.81787555,
0.59031595
],
[
1.70488185,
3.80934179,
4.90487982
],
[
2.71226328,
3.21782626,
10.25699583
],
[
5.13859894,
1.51176863,
10.43955591
],
[
8.62232717,
0.96599571,
1.21066519
],
[
5.48415501,
4.13321265,
0.7493338
],
[
8.62865257,
9.61861629,
1.07383457
],
[
11.05004957,
9.73225747,
10.5228834
],
[
2.61157586,
5.14101293,
2.13492703
],
[
2.21460561,
8.4838506,
10.97209852
],
[
6.42095946,
4.41011526,
5.38798412
],
[
10.07838919,
7.491784,
3.70184134
],
[
8.48800084,
10.53229791,
4.02614748
],
[
1.40103496,
0.69716801,
10.26841363
],
[
3.44976348,
10.54636718,
10.02314403
],
[
9.58087291,
6.40858294,
8.94292979
],
[
9.83069937,
4.78811327,
6.27419691
],
[
8.28087036,
6.89930455,
1.65810315
],
[
6.10689354,
9.63728648,
1.27668951
],
[
6.16578013,
5.84013597,
2.82731227
],
[
5.10918698,
8.52366275,
4.68937578
],
[
2.39272757,
9.01302312,
5.41593661
],
[
10.02736066,
1.11598175,
10.21831572
],
[
6.77909099,
6.19895566,
11.02329121
],
[
4.32561664,
8.99209256,
7.36301017
],
[
0.54511082,
11.20311044,
8.13069795
],
[
5.01565711,
4.33331133,
9.34136223
],
[
2.09103125,
1.5192586,
3.73778265
],
[
1.68815785,
2.64364291,
7.75827011
],
[
0.31279939,
6.31510157,
0.60936727
],
[
3.60577434,
11.23817212,
1.20883649
],
[
5.97067687,
0.82075359,
2.66198749
],
[
4.41377992,
1.7945693,
4.84304132
],
[
6.52414233,
6.69722558,
8.06514131
],
[
7.59383527,
11.18501126,
9.71866359
],
[
3.76093119,
6.41685941,
4.71168344
],
[
0.42579682,
0.92126506,
5.53965588
],
[
1.73025608,
7.33590546,
3.09772271
],
[
8.71017141,
4.70053573,
3.15897094
],
[
10.87462404,
3.46748527,
10.04316505
],
[
3.209249,
2.28456083,
1.3755906
],
[
7.74358599,
3.36529182,
11.24902696
],
[
11.01758394,
2.55976514,
1.64236029
],
[
3.74962747,
10.49413534,
3.89683618
],
[
7.79193757,
2.08845174,
5.42386254
],
[
5.38554147,
8.20529829,
10.5328832
],
[
6.70096071,
2.16313217,
8.04066076
],
[
4.07970907,
3.15650099,
7.00230796
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4502"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1151467004184753756391077
|
11514670041847537563910779727455484939027828324312477703335315201501864590213339965736649989784825580548365669597449859593452383226314440882761955213715684
| 2025-04-16T21:40:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.28361
|
[
[
-0.53995061,
-0.14642315,
0.2340159
],
[
0.34369322,
0.07916048,
-0.5238669
],
[
0.27304626,
0.61659852,
0.09346984
],
[
-0.39287817,
0.06352563,
-0.27096513
],
[
-0.76436818,
-0.19544163,
-0.86742476
],
[
0.0194588,
-0.22874143,
-0.65695395
],
[
0.81975037,
0.28012847,
-3.0893514
],
[
1.72414577,
-0.47557984,
1.0521244
],
[
-0.01372196,
-1.08073236,
-0.95969548
],
[
0.32316236,
1.04078445,
-0.37704768
],
[
-0.37152244,
0.06832968,
0.35926149
],
[
-0.00126358,
0.69011555,
-0.38403848
],
[
0.01013245,
1.0813217,
0.49308801
],
[
-0.0704986,
0.24042138,
0.16985376
],
[
0.04315814,
-0.56962161,
0.64066588
],
[
-0.2469,
0.58925544,
-0.23138465
],
[
-0.87544576,
-0.89171215,
0.64825518
],
[
0.77264201,
-0.56737551,
-0.19584654
],
[
0.7595813,
0.82559327,
0.45378621
],
[
-0.35864485,
-0.01183478,
0.8786115
],
[
-1.20756283,
0.18542153,
-0.15174195
],
[
0.46742926,
0.71417724,
0.33627363
],
[
-0.16970668,
0.26200684,
0.50064007
],
[
1.7614695,
0.68005119,
0.03468631
],
[
0.36129992,
-0.66081322,
0.00752639
],
[
0.5518586,
-0.57404622,
1.15023563
],
[
0.23682603,
0.37399817,
0.26017
],
[
1.12841391,
-0.38564987,
0.31119265
],
[
-0.24727062,
-0.44328724,
0.90420985
],
[
0.17851213,
1.08468951,
-0.15964853
],
[
0.14153682,
0.73432603,
0.64251292
],
[
-0.34331676,
-0.35761494,
0.30545296
],
[
0.77309484,
-0.47822369,
-0.75904666
],
[
0.47363004,
0.29770581,
0.33289515
],
[
0.06123773,
-0.14411821,
-0.18937784
],
[
0.10054962,
-0.14740058,
0.37102434
],
[
0.40744039,
0.09223232,
-1.55712762
],
[
0.19494259,
0.59585651,
-0.63959556
],
[
-0.56653509,
-0.03667194,
0.23818468
],
[
-0.34458612,
-0.24641501,
0.22105092
],
[
0.40978014,
0.03164871,
0.02706108
],
[
-0.04312653,
-1.16380361,
0.42324011
],
[
-0.23015427,
-0.61074109,
0.17288315
],
[
0.31255612,
0.28755425,
-0.89288581
],
[
-0.00975405,
-0.08436838,
0.00141939
],
[
-0.18225794,
-0.58278737,
0.45619854
],
[
-0.03030991,
-0.54211219,
0.5735829
],
[
-0.02288689,
-0.35888922,
-0.75533007
],
[
0.06230076,
0.72138236,
0.44649986
],
[
0.16641656,
0.31403083,
-0.47539766
],
[
-0.34722862,
-0.18842867,
0.30491983
],
[
0.2033738,
0.5527376,
-0.43032014
],
[
-0.21786279,
-0.43469274,
0.0811874
],
[
-0.71228819,
0.59791039,
-0.29895028
],
[
-0.48272219,
-0.2755258,
-1.02067477
],
[
-0.12053894,
0.02801179,
-0.21185687
],
[
0.13883518,
0.26604448,
-0.33725658
],
[
-0.12339833,
-0.29636311,
0.5091859
],
[
-0.07621702,
0.01561018,
0.35548437
],
[
-0.55397289,
-0.71261233,
0.04447211
],
[
-0.55697748,
-0.47375391,
0.33681914
],
[
-0.13254912,
-0.37292108,
-0.62510664
],
[
-0.74094849,
0.44541594,
-0.65262265
],
[
-0.09128763,
0.11699775,
-0.38946378
],
[
0.36317357,
0.17311357,
0.69879587
],
[
0.5445561,
0.45549998,
-0.23843068
],
[
-0.41816281,
0.13571526,
-0.57376943
],
[
-0.33349671,
0.03178894,
-0.92960112
],
[
-0.37165131,
-0.35398552,
-0.14250458
],
[
-0.43550369,
1.09564902,
-0.16787921
],
[
-0.21331674,
0.04402709,
0.61066206
],
[
0.51693538,
0.54206975,
0.28756128
],
[
-0.29550393,
-0.81604804,
0.39538576
],
[
0.30159005,
-0.28216823,
0.13043578
],
[
-0.4822468,
0.13448528,
0.30825297
],
[
-0.17895533,
0.12085938,
0.79661121
],
[
-0.21507903,
-0.40661785,
-0.04146156
],
[
-0.38512879,
0.61675366,
0.23486822
],
[
-0.41908633,
0.68613568,
0.67212074
],
[
0.476887,
-0.34488537,
0.78008786
],
[
0.33002327,
-0.13643968,
-0.47010238
],
[
-0.63472,
-0.40985943,
-0.39015772
],
[
-1.49182867,
0.96961957,
2.410895
],
[
-0.42101424,
0.28681473,
-0.69302256
],
[
0.72885326,
-0.45764766,
-0.66002219
],
[
-0.22070167,
-1.49516104,
0.26227983
],
[
0.51230974,
-0.19630341,
-0.2475153
],
[
0.46071109,
0.73744887,
0.22997257
],
[
0.41070173,
-0.01001344,
-0.68459813
],
[
-0.92067858,
0.37970029,
-0.80560533
],
[
0.24814748,
0.05949888,
0.19394767
],
[
-0.56860271,
0.14253142,
-0.07678768
],
[
0.00905553,
-1.04363466,
0.06684992
],
[
0.0695122,
-0.29985431,
0.06168996
],
[
0.07852745,
-0.73425684,
0.81026322
],
[
1.02291992,
0.16451355,
-0.24348574
]
] |
[
[
0.03975935296583751,
-0.005080177974345837,
0.0007966649453183683
],
[
-0.005080177974345837,
0.03643662787992169,
0.006374348868541424
],
[
0.0007966649453183683,
0.006374348868541424,
0.03070974023165574
]
] | true
| null | null | null | null | null | 3.208513
| 0.880165
| null |
CO_1729341862534337104011455
|
1729341862534337104011455835295919437275546263342410406369233061138183906218824773134770564821523225951263479852723460149225747727568262595062521120160858
|
2993528206169001206440299743896399875187497826360910434114016861382801328522244901282917512116878748346688680775142508231513652147326729053590562693204813
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18393529,
1.47997814,
8.43839746
],
[
0.99008098,
10.39011465,
6.49895911
],
[
1.84138062,
5.59259763,
4.16307938
],
[
2.34476301,
7.05459475,
1.16428982
],
[
0.008356,
4.9905915,
10.28948116
],
[
9.33378616,
8.52059675,
4.70709758
],
[
7.58225012,
0.51924851,
8.18462854
],
[
5.69732403,
2.77680853,
6.18185619
],
[
9.669839,
2.37468752,
0.10694213
],
[
9.59878935,
0.7064136,
5.3146621
],
[
1.38635481,
10.0173092,
9.7664096
],
[
6.0793727,
6.32062178,
4.54273672
],
[
4.5110022,
10.76433426,
6.00327811
],
[
6.09838912,
2.7320508,
10.12820047
],
[
5.2040535,
6.53662625,
9.5264275
],
[
10.87897312,
5.96497256,
7.16475016
],
[
7.28114306,
4.90438325,
1.19788104
],
[
3.83589384,
0.96095316,
2.96785852
],
[
8.39911348,
8.02772366,
8.26727671
],
[
10.25243817,
5.93447238,
1.99697751
],
[
2.41237426,
2.1194384,
6.04042714
],
[
4.11597813,
9.49554451,
0.2308413
],
[
0.7710769,
2.59932816,
3.03672985
],
[
9.2657581,
10.38826624,
11.1307009
],
[
2.88523324,
7.72920641,
6.81257593
],
[
2.66200925,
1.214067,
11.20689383
],
[
2.84672568,
4.32513638,
8.53342849
],
[
3.59851142,
4.24705662,
0.55682693
],
[
7.19755284,
8.08642988,
0.40599197
],
[
7.3511198,
10.908006,
2.31259671
],
[
3.63474582,
8.41667417,
3.86694519
],
[
8.7825081,
3.82208425,
4.64764429
],
[
1.03660861,
5.45881171,
8.56098037
],
[
7.83454699,
7.21702233,
4.79348121
],
[
5.99956723,
0.57933966,
6.7813475
],
[
10.60335221,
10.15024721,
5.40254146
],
[
3.70429544,
8.40623569,
1.90303321
],
[
0.16267751,
4.73037697,
3.23517826
],
[
10.3916779,
2.22759165,
4.16740625
],
[
3.68311994,
6.34959031,
8.11578656
],
[
9.71938098,
7.65081951,
6.69009918
],
[
8.02711232,
9.95043109,
7.75011306
],
[
1.19802764,
6.50959416,
5.98160989
],
[
8.35411081,
8.7215959,
10.26402615
],
[
9.3217842,
1.21982966,
7.28064365
],
[
1.82074872,
9.0291172,
7.94880031
],
[
3.66945061,
6.20373424,
11.17133978
],
[
2.81382455,
0.18438663,
6.82566768
],
[
10.01426291,
4.42565329,
0.44387335
],
[
1.87714552,
3.63795944,
4.80961189
],
[
2.11125914,
3.96565312,
10.4506745
],
[
4.23873065,
2.08050927,
10.5882301
],
[
8.65268617,
0.64580334,
1.08288677
],
[
5.54688629,
3.75562329,
0.75346591
],
[
8.59139693,
9.4134456,
1.49303533
],
[
11.11887421,
9.82525949,
11.00022413
],
[
2.81092736,
5.18563516,
2.20915156
],
[
2.33753373,
8.56386544,
10.98037328
],
[
6.64629222,
4.36816386,
5.29258862
],
[
10.33842437,
7.58492775,
3.34439582
],
[
8.49625804,
10.66208676,
4.05077804
],
[
1.09175622,
0.86084887,
10.08247021
],
[
3.2927027,
10.77415132,
10.20199301
],
[
10.03207829,
6.2077952,
9.06815736
],
[
9.89584984,
4.71099789,
6.00049217
],
[
8.42360673,
6.64373016,
1.28307972
],
[
6.10647253,
9.57559515,
1.32337168
],
[
6.23498941,
5.54681955,
2.81363852
],
[
5.55971757,
8.15932433,
3.99041328
],
[
2.21932357,
9.00034829,
5.36729908
],
[
9.56663098,
0.7350018,
9.87078287
],
[
6.52210097,
6.11129303,
11.04845992
],
[
4.5352207,
8.95970749,
6.65235704
],
[
0.0736755,
10.74148006,
8.2577217
],
[
4.8234089,
4.4132719,
9.47114723
],
[
1.90269763,
1.13722375,
3.82935227
],
[
1.57323269,
2.81248257,
7.86864509
],
[
0.52630342,
6.19168832,
0.58230358
],
[
3.38634427,
11.17143075,
1.2887173
],
[
5.76139321,
0.89016737,
2.36567645
],
[
4.27126719,
1.723158,
5.03421333
],
[
6.80205724,
7.03663333,
8.35326449
],
[
6.80230853,
0.77620772,
9.83533429
],
[
3.77108224,
6.50984047,
5.08019488
],
[
0.34647184,
1.11924206,
6.36588492
],
[
1.85080001,
7.44783032,
3.14158473
],
[
8.72534304,
4.58922153,
2.81402259
],
[
10.61513483,
3.0776608,
9.67450916
],
[
2.7317091,
2.45685147,
1.71235641
],
[
7.81602907,
3.14530751,
0.03475068
],
[
11.20779578,
2.07876429,
1.35880315
],
[
4.19559395,
10.48904373,
4.0469866
],
[
7.93114739,
2.13286414,
5.16342528
],
[
5.39834998,
8.39754978,
10.43240809
],
[
6.53917755,
2.84591165,
8.01888718
],
[
3.82993359,
3.35794755,
6.9622623
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1548"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1152628427434945906512927
|
11526284274349459065129271199489672885883167608709703775570404024577814244349290526360425049195064396001428991352982015260615755344283490451544246808805662
| 2025-04-17T18:37:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.467751
|
[
[
0.10532622,
-0.11772243,
0.09922445
],
[
0.73719524,
-0.89019216,
-0.9941919
],
[
-0.9527982,
-0.41682554,
0.38494277
],
[
0.40529358,
0.10348811,
-0.0315398
],
[
0.13660924,
1.20271236,
-1.48043314
],
[
-0.05211385,
0.40752928,
0.60952134
],
[
-0.26883083,
-0.60672353,
0.07007631
],
[
-0.02721131,
-0.22124564,
-0.07701212
],
[
0.00341111,
-0.12952915,
-0.10476965
],
[
0.28050025,
-0.38208758,
0.10470572
],
[
0.10885654,
-0.60215502,
0.46522234
],
[
-0.41737357,
-0.20520017,
-0.2171323
],
[
-0.52067281,
0.80762377,
0.07977227
],
[
0.73080184,
1.52622694,
-1.13404886
],
[
0.30060713,
0.18839244,
-0.73896485
],
[
1.3379448,
0.52064137,
-0.08874307
],
[
1.51669509,
0.66122018,
0.66152512
],
[
-1.33053434,
-0.75572869,
0.10857253
],
[
-2.14626058,
1.00671212,
0.90954168
],
[
-0.61686271,
-0.96608993,
0.43742642
],
[
-0.82360854,
-0.11499654,
0.18904978
],
[
0.2353728,
-0.24872401,
0.93199575
],
[
-0.91384929,
-0.47060058,
-0.05382225
],
[
-0.48338022,
0.02641959,
-0.24616628
],
[
-0.7086064,
-0.52320581,
1.04880501
],
[
-1.77169578,
-0.04528873,
0.31971057
],
[
-0.28512648,
0.11558956,
-1.23503863
],
[
-1.59244138,
-2.1709448,
-0.26496042
],
[
0.10741552,
0.69200588,
-0.70388142
],
[
-0.05038027,
0.28274623,
0.31268654
],
[
0.18091151,
1.4014478,
-0.33301892
],
[
0.34130361,
-0.0832116,
1.30415759
],
[
-0.41463225,
-0.07680135,
-0.09103105
],
[
0.34508385,
0.52551678,
0.61134417
],
[
0.39816885,
0.49320435,
0.00109509
],
[
-0.5753057,
-0.342004,
0.12608242
],
[
0.4611923,
0.72973844,
-0.66439294
],
[
0.45461539,
0.88966625,
0.25061203
],
[
0.53524251,
-0.77637836,
-0.32526064
],
[
0.40990612,
0.15051554,
0.00501659
],
[
0.51334015,
-1.18489474,
-0.20771739
],
[
0.08462262,
-0.98760954,
-0.04331104
],
[
-0.65233645,
-0.19177018,
-0.24361746
],
[
0.77104397,
-0.30948992,
-0.33633068
],
[
0.72922057,
-0.11657303,
-0.59271007
],
[
0.56678351,
-0.22758645,
-0.45779024
],
[
0.50583065,
1.26336375,
-0.82254618
],
[
-0.14183127,
-0.71743126,
0.0247129
],
[
-0.35488873,
-0.2781407,
-0.88378725
],
[
0.64939849,
2.70642926,
0.52969385
],
[
1.06252428,
-0.3834726,
0.21654798
],
[
0.48975417,
-0.27198849,
-0.13572155
],
[
0.03749881,
-0.16639934,
-0.61141789
],
[
0.37047948,
-0.25790159,
0.08496583
],
[
-0.13592169,
0.42604205,
1.01569144
],
[
1.41110552,
-0.14178572,
-1.08227681
],
[
-0.11162442,
0.01173013,
1.27871491
],
[
0.29926739,
0.89449902,
-0.12834101
],
[
-0.23880952,
0.5001153,
-0.02635748
],
[
0.80062021,
-0.29877749,
-0.76735876
],
[
0.07087398,
0.34234004,
-0.47013431
],
[
-0.31064531,
0.2446772,
-0.18546426
],
[
-0.64690116,
-0.53078211,
-0.79037715
],
[
0.29342224,
-0.01788525,
0.8554026
],
[
0.31784221,
0.09322846,
-0.54020372
],
[
0.30264567,
-0.19062298,
-0.68755656
],
[
-0.54280048,
0.13569503,
0.55799852
],
[
-0.46673259,
-0.13550908,
0.07389859
],
[
0.39297781,
-1.10851899,
-0.12531566
],
[
-0.27841497,
0.26406114,
0.55313497
],
[
-0.85013266,
-0.69621292,
0.66907735
],
[
-0.11492762,
-0.47067541,
-0.46799296
],
[
0.89877215,
0.81473049,
0.05960933
],
[
-0.55997569,
0.14667177,
0.65468289
],
[
-0.02125828,
0.01240622,
0.16755353
],
[
0.22448927,
-1.00725583,
-0.03367345
],
[
0.21229598,
0.33104403,
0.44730955
],
[
-0.59601703,
-0.17756539,
0.32848961
],
[
0.29852696,
-0.06857056,
0.38693561
],
[
0.55349285,
0.20309069,
-0.08719177
],
[
0.88151169,
0.00837917,
-0.28117231
],
[
0.3508325,
-0.22312642,
0.27122027
],
[
-0.16082326,
0.46284326,
0.04547347
],
[
0.23020867,
-0.25104696,
-0.66615432
],
[
-0.4831735,
1.29349109,
0.10603617
],
[
-0.0284767,
-0.79763249,
0.12960226
],
[
-0.38985919,
-0.46106205,
-0.09058345
],
[
-0.4174802,
1.86034373,
0.52250646
],
[
0.76333521,
0.04098623,
-0.15416273
],
[
0.33891253,
-0.22423959,
0.53021522
],
[
-0.58786719,
-0.3391029,
0.25116216
],
[
0.17510105,
-0.73904367,
-0.80777051
],
[
0.30661856,
-0.25700576,
-0.28362384
],
[
-0.80770438,
-0.45365761,
0.39209168
],
[
-1.02199378,
-0.03106286,
0.67112863
],
[
-0.00046329,
0.24124953,
0.86716939
]
] |
[
[
0.024206419177827516,
-0.006828115863117206,
0.0074250349215930845
],
[
-0.006828115863117206,
0.023335899778222504,
0.0031981100919082892
],
[
0.0074250349215930845,
0.0031981100919082892,
0.02880631041598582
]
] | true
| null | null | null | null | null | 2.833205
| 0.969423
| null |
CO_6715370416963568635326600
|
6715370416963568635326600049874461281430941218672089231562806496923195903232112123179073321325152968335257028568561107786974153673780808582596166507800798
|
2658746822614185537336039250098225548143545147016267538737270222231586459712516045520996671211431037935343934345798318806720125651920261420417737066591725
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12362852,
1.58632161,
8.75504663
],
[
1.01794511,
10.42777068,
6.41471359
],
[
1.90048927,
5.61909099,
4.09713426
],
[
2.20439882,
7.02107366,
1.04312333
],
[
10.88478869,
5.15488381,
10.34239447
],
[
9.09692524,
8.67501751,
4.93627673
],
[
7.60840247,
0.29365913,
7.81419232
],
[
5.8268864,
2.61509278,
6.17304395
],
[
9.77471858,
2.45530532,
0.28709185
],
[
9.73677467,
0.75838135,
5.3459857
],
[
1.38735464,
10.02970339,
9.77235694
],
[
5.90706677,
6.47886332,
4.59969819
],
[
4.52935086,
10.16993468,
6.01741648
],
[
6.29437699,
2.78071451,
9.97124358
],
[
5.18090394,
6.48283558,
9.53029632
],
[
10.71125203,
5.84020633,
7.10377248
],
[
7.25285883,
4.99785488,
1.2555949
],
[
4.05007175,
1.02172215,
2.95616586
],
[
8.42848115,
7.842569,
8.18794696
],
[
10.20135538,
6.25330567,
2.15524386
],
[
2.56479331,
2.04741792,
5.79496335
],
[
4.17602158,
9.47604295,
0.18431956
],
[
0.54957534,
2.81325162,
3.27462912
],
[
9.24278947,
10.59292846,
10.87578611
],
[
2.60996582,
7.53351844,
6.94776376
],
[
3.19711811,
1.23525802,
11.11534574
],
[
2.8070326,
4.14047749,
8.64255869
],
[
3.85420568,
4.32259051,
0.73412274
],
[
7.24116322,
8.13688774,
0.33118125
],
[
7.51896699,
10.88336354,
2.25835512
],
[
3.32173479,
8.500901,
3.80512006
],
[
8.46420481,
3.86824979,
4.69155151
],
[
0.90452825,
5.23602969,
8.70136438
],
[
7.57224862,
7.3162343,
4.92439441
],
[
5.84094739,
0.16135728,
6.69853403
],
[
10.57702415,
10.14765342,
5.43535252
],
[
3.73090493,
8.16433641,
1.86696264
],
[
0.13265024,
4.86304035,
3.12048831
],
[
10.04059301,
2.5087339,
4.24916686
],
[
3.47293921,
6.08254667,
8.23131513
],
[
9.81744232,
7.67185305,
6.69226482
],
[
8.13210395,
9.71882084,
7.28469952
],
[
1.14103331,
6.22431822,
6.01567581
],
[
8.29845246,
8.70222214,
10.01920747
],
[
9.4137643,
1.09467891,
7.29538815
],
[
1.4046117,
8.74636162,
8.08110284
],
[
3.45855283,
5.99436651,
11.10023257
],
[
2.88470256,
0.1219642,
6.53636419
],
[
9.82480483,
4.66685887,
0.68654214
],
[
1.68182565,
3.62371231,
4.792041
],
[
2.60316911,
3.43702113,
10.4795814
],
[
4.95039878,
1.54873707,
10.43192546
],
[
8.76617905,
0.81435942,
1.24804738
],
[
5.70611236,
3.81289542,
0.93222708
],
[
8.62614999,
9.49958667,
1.09393376
],
[
11.02249916,
9.83245874,
10.8512062
],
[
2.78358145,
5.2321262,
2.13857073
],
[
2.29272422,
8.51968925,
11.02222725
],
[
6.47692438,
4.41168996,
5.30331895
],
[
9.96984699,
7.59724354,
3.64130143
],
[
8.37547415,
10.49888288,
4.11802867
],
[
1.4413557,
0.82531702,
10.11315109
],
[
3.43984196,
10.69304261,
10.14345979
],
[
9.69660303,
6.13945886,
8.87252546
],
[
9.47740136,
4.62847423,
6.23679636
],
[
8.37541954,
6.87078887,
1.46000165
],
[
6.15043198,
9.65345738,
1.15099845
],
[
6.12183971,
5.95099325,
2.76583609
],
[
5.14798956,
8.63586723,
4.68977809
],
[
2.13011967,
8.91404895,
5.41671733
],
[
10.09978947,
1.03554851,
10.20234422
],
[
6.53930512,
6.215075,
11.14434281
],
[
4.14770156,
8.64912632,
7.2471927
],
[
0.38812312,
10.9891487,
8.17325514
],
[
5.08587971,
4.33837734,
9.50991582
],
[
2.09044676,
1.59904345,
3.66285817
],
[
1.52848097,
2.65248404,
7.67827476
],
[
0.31588556,
6.46533878,
0.47482908
],
[
3.52633946,
11.17372861,
1.27223598
],
[
5.97797469,
0.6993622,
2.67843018
],
[
4.40068941,
1.95145288,
4.84352339
],
[
6.65427027,
6.93594251,
8.20438082
],
[
7.66940632,
11.29996372,
9.69745762
],
[
3.58953173,
6.6022853,
4.9301173
],
[
0.48948487,
0.89807845,
5.65719023
],
[
1.59244535,
7.41955029,
3.05799893
],
[
8.65590377,
4.81168576,
2.96556338
],
[
10.91421663,
3.19527819,
9.92898481
],
[
3.33882825,
2.42473446,
1.49585265
],
[
7.90218317,
3.32128013,
11.02890942
],
[
0.11226226,
2.50003462,
1.38152343
],
[
3.69751017,
10.62058775,
4.1225512
],
[
7.67947421,
2.07000711,
5.32707249
],
[
5.44229221,
8.35719324,
10.35140871
],
[
6.86878467,
2.35349027,
8.010159
],
[
3.95573205,
3.21559298,
6.96731743
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4313"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1152630308041732862952400
|
11526303080417328629524006615600339560650174054042073961422026836378433572157321105814214500643914213490252880385180203501005067156348861844946332580774430
| 2025-04-16T17:31:19
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.002599
|
[
[
0.08840373,
-1.09583476,
-1.07247064
],
[
-1.20033386,
-0.17046592,
0.01665851
],
[
-0.43998651,
0.61511046,
0.18940636
],
[
-1.38676936,
0.04998415,
0.02436113
],
[
-0.22169889,
0.42519369,
-0.78666172
],
[
1.12329923,
0.30165893,
-0.28363226
],
[
1.5006211,
-1.02283252,
-2.44525708
],
[
0.03721479,
-0.38286875,
0.84446159
],
[
0.1209061,
0.26085971,
0.18770366
],
[
0.6061286,
0.50544667,
0.95332718
],
[
0.36953296,
0.63946621,
-0.26552365
],
[
0.11937058,
-1.24049526,
0.32087757
],
[
0.94342192,
0.84938322,
0.27011529
],
[
-1.74436519,
-0.18465487,
-0.1737129
],
[
0.22955017,
0.28325349,
0.63827815
],
[
0.06039087,
-1.97084076,
-0.8272895
],
[
1.24142603,
0.30764076,
-0.24504558
],
[
0.82319126,
0.03901427,
-0.73933137
],
[
0.73369823,
0.17401787,
-1.80809769
],
[
-0.95055296,
0.137991,
-0.67047018
],
[
-0.62568834,
0.5288385,
0.3498747
],
[
0.06848242,
0.54282499,
-0.16859309
],
[
-1.0525688,
0.38271882,
0.32906042
],
[
-0.57474459,
0.32627816,
0.87962718
],
[
-1.05316489,
-0.26319031,
-0.00913313
],
[
0.84684389,
0.21091166,
0.12632017
],
[
0.21887209,
0.32442188,
-0.16838466
],
[
0.246083,
-1.42811696,
-1.32064723
],
[
0.76638568,
-0.11483373,
0.13214446
],
[
1.2416526,
-1.13882088,
-1.06692598
],
[
-0.84929446,
-0.91845202,
0.81532209
],
[
0.78048643,
-0.45161746,
0.74213392
],
[
0.74450445,
0.45157015,
0.23677149
],
[
-0.43786005,
-0.36598828,
0.28226486
],
[
-0.34924331,
-0.3418444,
-1.05845485
],
[
-0.47449067,
-0.68293395,
-0.63969965
],
[
-0.13542113,
-0.43637282,
-0.71079924
],
[
-0.35532236,
0.22130828,
-0.76931165
],
[
0.21464349,
0.00393354,
-0.15756907
],
[
-0.75517908,
0.00805854,
-0.40896012
],
[
-0.11584576,
0.07673171,
-0.00223757
],
[
-0.43636006,
-0.51316784,
0.31240133
],
[
-0.32309003,
0.6537902,
0.42444116
],
[
0.05903935,
0.49034038,
1.02254944
],
[
0.65192105,
0.20237621,
-0.1271853
],
[
0.50221122,
-0.21027994,
-0.39579375
],
[
-0.96935271,
0.8579478,
1.01475952
],
[
0.19283542,
-0.47524352,
-0.2098488
],
[
0.48687831,
-0.56343294,
-0.05064808
],
[
0.12284758,
-0.38394431,
-0.08995269
],
[
-0.56061952,
-0.09542894,
0.45424972
],
[
-0.24789155,
0.31772854,
0.43698097
],
[
-0.26328162,
-0.23700783,
0.84796843
],
[
-0.12873006,
0.5550611,
0.83954642
],
[
0.5411507,
0.2166303,
-0.21949034
],
[
0.41863963,
-0.52764722,
0.28860065
],
[
0.21496041,
0.33079339,
0.11890215
],
[
-0.84754675,
-0.1143033,
0.03104341
],
[
0.00264566,
-0.28469673,
0.75218312
],
[
-0.17825248,
0.51922266,
0.30053521
],
[
-0.2263205,
-0.82579589,
-0.49513464
],
[
-0.48155106,
0.08838201,
-0.14575561
],
[
0.08314787,
-0.33130626,
-0.28211031
],
[
-0.32983488,
0.19881654,
0.28362206
],
[
-0.09068193,
0.12313271,
0.08375841
],
[
0.40843677,
0.04029509,
1.4344436
],
[
-0.635315,
0.43842259,
0.39646379
],
[
-0.74781442,
0.37289497,
-0.48601784
],
[
-0.13798187,
1.41998953,
-0.84074842
],
[
0.2039508,
0.90382539,
0.6910286
],
[
0.42958627,
0.37007046,
-0.52099208
],
[
-1.09931948,
0.49737712,
-0.19536421
],
[
0.10365389,
-0.07268299,
-0.15614015
],
[
-0.44237659,
0.86265739,
-0.29118827
],
[
-0.41331809,
-0.72929092,
-0.50995704
],
[
0.62521614,
-1.27081134,
-0.19747852
],
[
-0.16443725,
-0.89236694,
0.17034797
],
[
0.73539431,
-0.89013406,
0.42488581
],
[
0.03197562,
-0.65697392,
0.20502687
],
[
-1.48506966,
0.37246516,
0.68548063
],
[
0.15547659,
0.13724627,
0.41073981
],
[
0.56654046,
0.30231222,
-0.65157413
],
[
-0.6911877,
0.55757465,
2.0821293
],
[
0.20313747,
-0.40574079,
0.35614782
],
[
0.54973416,
0.47255875,
0.53058627
],
[
0.79265464,
-0.39379522,
-1.02933773
],
[
0.08381253,
0.53268263,
-0.79297967
],
[
-0.43982695,
0.46178888,
0.50765878
],
[
0.06417108,
1.08016271,
0.38948241
],
[
0.62755999,
0.1382943,
0.4833604
],
[
0.29144503,
0.12846543,
0.60278996
],
[
-0.24479977,
0.22894865,
0.44404399
],
[
-0.37059357,
1.54019888,
0.32249225
],
[
1.14163375,
-1.08315163,
-0.40473493
],
[
0.81082627,
0.12817999,
-0.69860203
],
[
0.45201282,
-0.01205128,
0.06150593
]
] |
[
[
0.04312640617330871,
0.001220600285019463,
0.002301952476474434
],
[
0.001220600285019463,
0.02792893297098347,
0.0054339314823186316
],
[
0.002301952476474434,
0.0054339314823186316,
0.0280772936304227
]
] | true
| null | null | null | null | null | 3.045871
| 1.002513
| null |
CO_1229906531517110216265843
|
12299065315171102162658435929252045785088154403740701610793569908527249926793532326521370929259999022084382459262581737640466018543782529652096698958307750
|
12257610680075390173416651052258052917268436480996189571125338376001509615136903743373325117657336700608866796538811718332194499782947243428716797546195178
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2040048,
1.47589259,
8.44234411
],
[
1.07963678,
10.32619831,
6.45730183
],
[
2.00456298,
5.63651969,
4.15936182
],
[
2.44113273,
7.08008669,
1.10217431
],
[
11.27333327,
5.05978707,
10.28122214
],
[
9.24440813,
8.56115178,
4.80882199
],
[
7.48437051,
0.57394487,
8.27842476
],
[
5.85108609,
2.63939444,
6.14733596
],
[
9.63344837,
2.32095509,
11.30001028
],
[
9.62669981,
0.68994202,
5.30131475
],
[
1.38351981,
9.81552887,
9.76883107
],
[
6.05824093,
6.47236673,
4.48561834
],
[
4.47046483,
10.70110256,
6.03604702
],
[
6.06333719,
2.69671631,
10.09900444
],
[
5.19274423,
6.41113436,
9.61373767
],
[
10.89654276,
6.16989479,
7.13928053
],
[
7.25030878,
4.80395142,
1.19248647
],
[
3.87037737,
1.04458972,
2.99401585
],
[
8.28936446,
7.99805077,
8.40045921
],
[
10.27845343,
5.9453398,
2.07089626
],
[
2.44188468,
2.14574448,
5.92721422
],
[
4.21043475,
9.66218657,
0.2268269
],
[
0.69165267,
2.70921665,
3.00084825
],
[
9.28665478,
10.3222614,
11.03492801
],
[
2.99181633,
7.5780821,
6.82991049
],
[
2.59491428,
1.22855228,
11.13613705
],
[
2.83624619,
4.15915687,
8.5855008
],
[
3.64055901,
4.24355602,
0.6871093
],
[
7.13611574,
8.05787114,
0.48126891
],
[
7.38597879,
11.08599291,
2.32036368
],
[
3.57218936,
8.57498845,
3.76666609
],
[
8.66210602,
3.7884382,
4.7307547
],
[
0.92200703,
5.1376689,
8.40581797
],
[
7.68468694,
7.45493928,
5.0199756
],
[
5.91932443,
0.48457215,
6.90874717
],
[
10.61925381,
10.13228149,
5.51701921
],
[
3.73011197,
8.5261488,
1.81943426
],
[
0.3343337,
4.75053281,
3.14311025
],
[
10.30883747,
2.28506692,
4.17166684
],
[
3.66767142,
6.20277678,
8.18935693
],
[
9.72388629,
7.7980919,
6.74734253
],
[
8.01789244,
9.93381256,
7.93719828
],
[
1.33723769,
6.34296955,
5.98330309
],
[
8.31622717,
8.6210433,
10.25557816
],
[
9.3120801,
1.14485817,
7.30901047
],
[
1.7013459,
8.67903202,
7.9974903
],
[
3.8733652,
6.09836329,
11.27204759
],
[
2.81895639,
0.18389788,
6.70432796
],
[
9.92700735,
4.52506704,
0.39861508
],
[
1.99342762,
3.7686312,
4.81810226
],
[
2.12871096,
4.14144708,
10.52655462
],
[
4.01956977,
2.13308892,
10.17980397
],
[
8.69155809,
0.64549313,
0.97628601
],
[
5.54122106,
3.62246402,
0.70603327
],
[
8.48384482,
9.40001736,
1.38401061
],
[
11.10469822,
9.80837154,
10.92964589
],
[
2.89287378,
5.23187389,
2.22237496
],
[
2.51623055,
8.49099331,
10.95459674
],
[
6.66962985,
4.31740543,
5.20027374
],
[
10.11603797,
7.33539065,
3.52677213
],
[
8.45663305,
10.66961309,
4.13569608
],
[
1.00847745,
0.8265985,
10.06110392
],
[
3.14748539,
10.79752962,
10.18011236
],
[
10.08619185,
6.30648205,
9.01694654
],
[
9.82948326,
4.83534776,
6.03706872
],
[
8.48358209,
6.60365527,
1.15640944
],
[
6.12633403,
9.7861799,
1.17816637
],
[
6.34691733,
5.60974705,
2.78209014
],
[
5.48304392,
8.17166005,
3.90862435
],
[
2.22223731,
8.96318261,
5.32273995
],
[
9.4040645,
0.71620585,
9.89566891
],
[
6.70353319,
6.04817791,
11.04690539
],
[
4.49286619,
8.9171273,
6.80765472
],
[
0.27233431,
10.65216037,
8.25383691
],
[
4.92917921,
4.42678239,
9.56008364
],
[
1.95994438,
1.44862134,
3.91126017
],
[
1.58541151,
2.72065735,
7.77518377
],
[
0.38562393,
6.52489189,
0.52646351
],
[
3.4355876,
0.01869229,
1.29207357
],
[
5.95042337,
1.01253151,
2.47873665
],
[
4.41655215,
1.70429362,
4.92669283
],
[
6.6576936,
6.97488535,
8.38364242
],
[
6.52398972,
0.67551712,
9.86965864
],
[
3.78286984,
6.6373276,
4.91631134
],
[
0.38156059,
0.98312339,
6.1713699
],
[
1.79674729,
7.45334884,
3.12992107
],
[
8.76870327,
4.42473695,
2.88912449
],
[
10.74070705,
3.05475867,
9.65256903
],
[
2.79870889,
2.40932377,
1.57788597
],
[
7.77607677,
3.15635076,
11.06153807
],
[
11.18578348,
2.14564909,
1.27954354
],
[
4.11487497,
10.55252921,
3.99374836
],
[
7.86285943,
1.86806376,
5.17177618
],
[
5.30213274,
8.34813039,
10.57136685
],
[
6.55414343,
2.6299439,
8.10803511
],
[
3.95708514,
3.28089674,
6.92569493
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2133"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1152714860428479358461581
|
11527148604284793584615813818036735670729124321462335022686824484092087707491503131982673106727056829569576879214126506944381681084735749545019964872166362
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.880253
|
[
[
-0.76904585,
0.67710304,
0.46118035
],
[
0.66268341,
-0.31838929,
-1.91172386
],
[
0.06004953,
-0.03679104,
0.00693301
],
[
-1.38189827,
-0.30309345,
1.22843893
],
[
0.84628691,
0.79784834,
-0.24960442
],
[
0.39784759,
0.19169407,
-1.82983732
],
[
-0.53610575,
0.35392896,
0.71545838
],
[
0.51037572,
-0.23885282,
0.06429097
],
[
0.86582755,
-0.198723,
0.41514324
],
[
0.53924196,
1.69202174,
0.82247199
],
[
0.74093821,
-0.56326164,
-0.00125786
],
[
-0.10277535,
-0.1934079,
-0.11786553
],
[
-0.00411896,
0.33278683,
-0.92014918
],
[
0.17796416,
0.12532724,
-1.46169808
],
[
0.29328919,
1.19036357,
-0.79562665
],
[
0.16990221,
-2.34645741,
-0.70161911
],
[
0.4630477,
0.92825549,
-0.35949284
],
[
-0.98442935,
-0.64691045,
-1.22823813
],
[
-0.78185325,
-0.29124139,
0.06777215
],
[
0.72607858,
-0.21728925,
0.0250051
],
[
-0.99692699,
-0.50148212,
-0.67698221
],
[
0.65706205,
-0.29522467,
0.26390308
],
[
0.73776144,
-0.13485835,
-0.80765017
],
[
0.3156696,
0.64575329,
-0.740176
],
[
1.21132093,
0.05800435,
1.1085058
],
[
0.54665749,
1.2585845,
-0.66528218
],
[
-0.33181172,
0.90101864,
0.3682612
],
[
0.92371901,
-1.16337146,
0.39775012
],
[
0.30210899,
-0.59609014,
1.62974811
],
[
-0.41249354,
-0.60149055,
-0.46803216
],
[
-0.26270417,
-1.37104521,
0.46446898
],
[
0.09103226,
-0.52530296,
0.19468809
],
[
-0.32206819,
0.26786703,
-0.01024034
],
[
0.06616935,
0.1226256,
0.45702566
],
[
0.44130907,
-0.68227365,
0.74163358
],
[
-0.01167416,
-0.32547436,
-0.33349371
],
[
-0.09862579,
0.5265866,
-0.89557998
],
[
-0.25485528,
0.76622685,
0.11949536
],
[
-0.89062442,
-0.04740011,
0.39185913
],
[
-0.04379896,
-0.87598455,
0.4735763
],
[
-0.38714532,
0.23561961,
1.56194872
],
[
0.20015718,
-0.2074569,
-0.97482934
],
[
-0.73423034,
-0.59604416,
0.26727045
],
[
0.83479119,
1.1363596,
-0.58058704
],
[
-0.06342205,
-0.152204,
-0.69343129
],
[
-0.32945137,
0.96852343,
0.27566142
],
[
-0.03422297,
0.7461875,
0.11741915
],
[
0.59020672,
-0.57393952,
0.46681126
],
[
-0.6006141,
-0.64428875,
0.29407958
],
[
-0.43050226,
0.34599639,
-0.16922107
],
[
-0.2518529,
0.48700878,
0.60844145
],
[
-0.06961362,
-0.34547339,
0.04501
],
[
0.14741223,
0.04162102,
0.03062649
],
[
-0.91717274,
0.33638698,
-0.70405732
],
[
-0.69205216,
0.46830333,
0.63153046
],
[
-0.81903512,
0.11100732,
0.40977061
],
[
0.25550595,
-1.03359637,
-0.47680724
],
[
-0.58367576,
0.97647345,
-0.39853987
],
[
0.05373267,
-0.92590505,
0.46760683
],
[
-0.31577974,
0.54557104,
0.25808352
],
[
-0.40889668,
-0.25158273,
-1.17501357
],
[
0.20766449,
-0.25750403,
-0.26386487
],
[
-0.62108961,
0.0614956,
0.23246093
],
[
-0.10957218,
-0.77999628,
-0.02506483
],
[
-0.10334622,
0.98713126,
0.268009
],
[
-0.66043688,
-1.05174484,
-0.13725246
],
[
0.43632419,
0.21560416,
-0.41288045
],
[
-0.3150388,
0.31939701,
0.09632643
],
[
-1.08709271,
-0.29221294,
0.2249434
],
[
-0.62217655,
-0.46768865,
0.33958288
],
[
-0.0231541,
0.03225625,
0.55129399
],
[
-0.07884579,
-0.45730684,
0.263144
],
[
-0.05975668,
0.47057005,
-0.08807614
],
[
-0.10977834,
-0.54789784,
1.41768854
],
[
0.16838002,
-2.14763638,
0.2399446
],
[
-1.0351536,
0.72628115,
0.04762317
],
[
0.35269729,
-0.55543229,
-0.85269866
],
[
0.09898172,
-0.21722098,
-0.61673679
],
[
-0.14509063,
-0.52002315,
0.07369502
],
[
1.62693864,
-0.22919246,
0.28854074
],
[
0.78708007,
0.95302012,
1.22717715
],
[
0.33392193,
-0.36837034,
-0.08414625
],
[
0.51345629,
-0.49782546,
0.49274532
],
[
0.01287784,
0.25554419,
-0.15765349
],
[
0.16683662,
-0.00192058,
0.31929532
],
[
0.2415765,
0.60875279,
-0.48346598
],
[
-0.40311889,
-0.19720171,
-0.08188801
],
[
0.31332836,
0.42349151,
0.86397279
],
[
-0.1088199,
0.22012524,
-0.3699414
],
[
0.59831022,
-0.4231427,
0.35553661
],
[
-0.92304701,
-0.60428404,
-0.80003305
],
[
1.0447442,
2.09818257,
-0.5162299
],
[
-0.039,
1.12787724,
0.77409239
],
[
-0.42225766,
0.53605255,
0.79935404
],
[
-0.51121847,
0.52501212,
-0.71380239
],
[
1.50981166,
0.09375351,
0.13600332
]
] |
[
[
0.03053633496135459,
-0.004471919610474945,
0.00946897458310484
],
[
-0.004471919610474945,
0.023542233484324725,
0.009514662280110086
],
[
0.00946897458310484,
0.009514662280110086,
0.03113031773306975
]
] | true
| null | null | null | null | null | 2.454995
| 1.034027
| null |
CO_1107929466067019023403777
|
11079294660670190234037775613934364530493671041490044031751791618470290195058748493918244364263638458444276499998862636867076415562278464202918283154812630
|
15681548255649481293961500878291015142145537171407165712452049836682597243136476951694366005149668943559868770327109657300704357677738727366631346724362
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32231194,
1.53699172,
8.63906533
],
[
1.09058871,
10.37671111,
6.42680947
],
[
1.94662162,
5.66949718,
4.04202403
],
[
2.3937615,
6.97728053,
0.92309036
],
[
10.84054328,
5.29441177,
10.24071447
],
[
9.21717166,
8.57451238,
4.90358293
],
[
7.55326222,
0.30329786,
7.84018911
],
[
5.79626183,
2.50132324,
6.17358086
],
[
9.63863538,
2.53552954,
0.15587129
],
[
9.69393095,
0.60218298,
5.34360819
],
[
1.36374136,
9.96378931,
9.66520386
],
[
6.00146447,
6.48223636,
4.59495836
],
[
4.4611371,
10.23254881,
6.02731624
],
[
6.10177519,
2.85528504,
10.19734211
],
[
5.19115129,
6.44061952,
9.50929269
],
[
11.01974834,
6.14743452,
7.13589991
],
[
7.27597803,
5.00390055,
1.30345886
],
[
3.90548991,
0.97780938,
3.0949131
],
[
8.39090081,
7.89108259,
8.2167528
],
[
10.13055781,
6.14710155,
2.16243337
],
[
2.4404925,
2.116588,
5.95857215
],
[
4.18811112,
9.53716656,
0.18714719
],
[
0.54178831,
2.7740712,
3.38376521
],
[
9.14652499,
10.53914719,
10.84020498
],
[
2.82693103,
7.52488113,
6.76031011
],
[
2.97529354,
1.07672859,
11.18118221
],
[
2.8765198,
4.13978333,
8.62026848
],
[
3.65815097,
4.11993339,
0.78323442
],
[
7.1396748,
8.19570612,
0.29248845
],
[
7.43932059,
11.06427756,
2.30524372
],
[
3.60884182,
8.54238733,
3.62295606
],
[
8.63321396,
3.90950828,
4.87311278
],
[
1.004195,
5.30193085,
8.69579727
],
[
7.72955378,
7.30394038,
4.92082639
],
[
5.81308225,
0.41161993,
6.45559514
],
[
10.6153527,
10.09658989,
5.56136522
],
[
3.98449529,
8.04130972,
1.72730938
],
[
0.27544654,
4.81362255,
3.19117474
],
[
10.15600477,
2.30738806,
4.24162716
],
[
3.6231848,
6.19661044,
8.0863329
],
[
9.86608428,
7.61812889,
6.51379357
],
[
7.98538898,
9.68452833,
7.51648423
],
[
1.26559516,
6.48205531,
5.88563499
],
[
8.28366932,
8.55847053,
10.09062477
],
[
9.40725332,
0.98286428,
7.38891235
],
[
1.51567178,
8.6286528,
7.88186758
],
[
3.38910177,
5.77008581,
10.93719681
],
[
2.86260733,
0.150866,
6.51209516
],
[
9.6651011,
4.8247663,
0.45102864
],
[
1.97725582,
3.7293044,
4.82559834
],
[
2.84858713,
3.14162416,
10.36142562
],
[
4.88541169,
1.51912718,
10.75209823
],
[
8.59906386,
0.86315443,
1.10377563
],
[
5.61881976,
3.83879455,
0.99458652
],
[
8.56803709,
9.60406824,
1.13644643
],
[
10.98690952,
9.70029284,
10.48493246
],
[
2.9299392,
5.30943555,
2.22169304
],
[
2.44474663,
8.47934347,
10.96335709
],
[
6.66955893,
4.53049174,
5.35699428
],
[
10.23450338,
7.5218771,
3.60360632
],
[
8.48287637,
10.63690423,
4.23396974
],
[
1.22611201,
0.78329447,
10.17264086
],
[
3.39457304,
10.68253785,
10.0350131
],
[
9.9804425,
6.59351226,
8.93447885
],
[
9.98161636,
4.64168619,
6.17842402
],
[
8.46515831,
7.01622122,
1.43093455
],
[
6.04367034,
9.7020266,
1.29311736
],
[
6.21661967,
5.83069766,
2.80069621
],
[
5.46667635,
8.55486796,
4.47274899
],
[
2.51379821,
9.08917639,
5.43114178
],
[
9.97112191,
1.01401953,
10.16460991
],
[
6.59788309,
6.21051735,
11.13089758
],
[
4.43361728,
8.70890545,
7.20941057
],
[
0.41380347,
10.96423354,
8.11533734
],
[
5.09754292,
4.46729755,
9.41940471
],
[
2.0013753,
1.32174793,
3.88682799
],
[
1.45929128,
2.7701514,
7.93597027
],
[
0.37588414,
6.38425534,
0.64971045
],
[
3.38863092,
11.0889438,
1.33381197
],
[
5.80208057,
0.81806554,
2.55333517
],
[
4.35048172,
1.91786393,
4.82844444
],
[
6.70969998,
6.92323766,
8.263419
],
[
7.5354252,
11.30628164,
9.7213462
],
[
3.7822875,
6.56479853,
4.89824002
],
[
0.41011298,
1.05139594,
5.98010351
],
[
1.82845825,
7.4297538,
3.05718467
],
[
8.77651658,
4.70740892,
3.02527454
],
[
10.52259166,
3.36383461,
9.66760153
],
[
3.15619974,
2.32756713,
1.63258821
],
[
7.76399799,
3.33559117,
11.17102561
],
[
11.24274495,
2.62482453,
1.5266926
],
[
3.76532852,
10.43979643,
4.00622118
],
[
7.75159429,
1.99578462,
5.27596601
],
[
5.39273902,
8.30514097,
10.36614551
],
[
6.61472798,
2.21037482,
8.23559317
],
[
3.82202942,
3.17834346,
7.0637105
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5180"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1152785372092730357335813
|
11527853720927303573358136982870842765578134413718984452535005347594801596620183237266839001721595145468915398835355098328422276160215733626897252667563153
| 2025-04-16T18:25:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.250085
|
[
[
-0.2280082,
-0.06827298,
0.61856196
],
[
0.44834329,
0.20106638,
1.08624903
],
[
0.62101709,
1.84774994,
0.10249452
],
[
-0.75690915,
0.55687804,
0.89075835
],
[
0.18262681,
1.19398853,
0.4533558
],
[
-0.90914269,
-0.33746721,
-0.39588065
],
[
0.5177249,
-0.61125555,
0.669412
],
[
0.1251299,
0.03846508,
0.08458849
],
[
0.16634986,
-1.04327612,
0.41713935
],
[
-0.03811498,
-0.63141565,
0.53747872
],
[
-0.02708122,
0.57298375,
2.1587869
],
[
1.27623277,
0.16404194,
-0.2151921
],
[
1.22418961,
0.06850211,
-0.95581177
],
[
-0.464995,
0.4601775,
0.88730578
],
[
0.30922249,
-0.08320875,
-0.13257572
],
[
-0.80516895,
-0.64829216,
-0.10633169
],
[
0.03218201,
0.00461178,
0.81433268
],
[
1.00191467,
0.63110132,
-0.72126617
],
[
0.57991344,
0.63654956,
0.75785561
],
[
-0.67239444,
0.04514385,
-1.17301943
],
[
-0.10264106,
0.47370735,
0.04505096
],
[
-0.28929314,
0.50441911,
-0.42495652
],
[
0.08428437,
-0.08316071,
2.32611365
],
[
0.2265011,
0.19428857,
-0.90976301
],
[
1.26902323,
-0.08601341,
-0.72758937
],
[
0.42421306,
0.93738366,
-0.75008543
],
[
-1.17485813,
0.57214201,
-1.24631036
],
[
0.18285476,
0.14020373,
0.22269038
],
[
0.55404546,
-1.06534699,
0.79883746
],
[
0.03342635,
-0.52421745,
-0.46351669
],
[
-0.34504092,
-0.28618209,
-0.53578182
],
[
0.39390529,
0.18376367,
0.59814757
],
[
0.06233419,
0.71006723,
-0.40783763
],
[
0.313999,
0.36587942,
0.07845357
],
[
-0.17506318,
-1.40823233,
-0.07938559
],
[
-0.9239203,
-0.2826268,
-0.14648614
],
[
0.74315738,
0.61890137,
-0.31940402
],
[
0.71655666,
-0.06140368,
-0.38943387
],
[
0.65867875,
0.8111953,
-1.27746863
],
[
-0.32627393,
-0.56544042,
0.26654285
],
[
0.55681983,
-0.04837461,
0.1953472
],
[
0.04120254,
0.95694238,
-0.0288403
],
[
-0.29133857,
0.04153323,
-0.35292065
],
[
-0.05032248,
0.40506361,
0.11208822
],
[
0.28287541,
-0.2607072,
-0.20089019
],
[
-0.20905397,
-0.20745497,
0.01056841
],
[
0.33345388,
-0.14816771,
-0.31546301
],
[
0.46740912,
-0.29297051,
0.46153943
],
[
-0.28726043,
-0.61737592,
0.20891533
],
[
0.34174753,
-0.8605959,
1.05455471
],
[
-0.15713722,
-0.64346524,
0.14614548
],
[
0.18485382,
0.12999951,
0.06847952
],
[
-0.62466172,
0.14981381,
0.11527698
],
[
0.65693018,
0.1127728,
-0.20263085
],
[
-0.21545833,
-0.18418953,
-0.30484452
],
[
0.37001495,
0.08853378,
-0.4275754
],
[
0.56000662,
-0.72348876,
-0.37690755
],
[
-0.0344212,
-0.02917597,
-0.1083739
],
[
-0.17361698,
-0.09783917,
-0.4821349
],
[
0.02377605,
0.04931867,
0.17576435
],
[
-0.0718669,
0.05546577,
0.88352646
],
[
-0.4971499,
1.11767819,
-0.35902616
],
[
0.45760153,
0.09958109,
0.25597231
],
[
0.66767236,
-0.46397371,
-0.46608814
],
[
0.23955763,
0.05507659,
0.02657065
],
[
-0.4275091,
0.74461096,
-0.38609157
],
[
-0.34913514,
-0.54834191,
-0.61981622
],
[
0.03831453,
-0.07795784,
-0.16360192
],
[
0.01910983,
-0.10883455,
0.713966
],
[
-0.3573479,
0.5090652,
1.24447422
],
[
0.83811047,
-0.52848222,
-1.11555578
],
[
0.51844003,
0.40284689,
0.22425804
],
[
-0.34507053,
0.55050788,
-0.35852654
],
[
-0.06976177,
-0.67951941,
-0.31096917
],
[
-0.10241596,
-0.47827654,
-0.19862571
],
[
-0.13840362,
-0.26295377,
0.30854845
],
[
-0.14552029,
-0.43908438,
0.34070426
],
[
-0.39509722,
-0.64132552,
-0.05007024
],
[
0.19860519,
-0.89072082,
0.3904973
],
[
-0.77560682,
0.67260871,
0.27063941
],
[
-0.56579888,
0.0328783,
-0.28375246
],
[
-1.48333933,
-0.96961922,
0.42016336
],
[
-0.23499909,
-0.20795543,
-0.39166183
],
[
-1.28531785,
-0.00566501,
-0.08112201
],
[
0.056394,
0.28170622,
-0.4718671
],
[
-0.39803187,
0.28661566,
-0.05202165
],
[
-0.26140725,
-0.39419107,
-0.175454
],
[
0.72302313,
0.99360543,
-0.86743661
],
[
-0.17872195,
-0.62596147,
0.1679203
],
[
-1.51355503,
0.31496072,
-0.19429423
],
[
-0.05581883,
0.04864666,
-0.88951705
],
[
-0.39856689,
-0.748381,
0.67997236
],
[
-0.51270448,
0.15243058,
-0.23453227
],
[
-0.66167103,
-0.57669489,
-0.29652191
],
[
0.35322639,
0.39574161,
0.04632958
],
[
0.37451381,
-0.02105572,
-0.22120551
]
] |
[
[
0.022306299889805512,
-0.003647840122072015,
0.002812720702259295
],
[
-0.003647840122072015,
0.01582567605894752,
0.008362002095193725
],
[
0.002812720702259295,
0.008362002095193725,
0.02401740036674988
]
] | true
| null | null | null | null | null | 2.329125
| 0.888507
| null |
CO_2184912682173858993236944
|
218491268217385899323694483636870394084499535589328616729734951754395734116302281611942762812848556145175349031054089797322347421146863724699990522728004
|
13305432527692521743089921639997848812190130304988502837695371647314639754388216547863958594967635792642225178963832007783174304095179868741749687658312939
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.18640748,
1.607555,
8.90848081
],
[
1.04033694,
10.41549795,
6.22765352
],
[
1.88707395,
5.57059099,
4.06585733
],
[
2.24476533,
6.96213167,
0.93470621
],
[
10.82229613,
5.2911782,
10.31144746
],
[
9.14746784,
8.63608759,
4.96258372
],
[
7.4861531,
0.19794108,
7.76984121
],
[
5.81621442,
2.51535172,
6.12441356
],
[
9.6526898,
2.57512111,
0.27698305
],
[
9.68867438,
0.72983598,
5.32961756
],
[
1.39018861,
9.89898473,
9.57144718
],
[
5.90528485,
6.3663014,
4.61184744
],
[
4.43004983,
10.18849691,
6.00355217
],
[
6.25862716,
2.81847329,
9.88665965
],
[
5.25062317,
6.605837,
9.50078952
],
[
10.9327375,
5.95999072,
7.19846079
],
[
7.28398893,
5.05954779,
1.16339796
],
[
3.89796222,
0.9561782,
3.03569614
],
[
8.36683967,
7.87352858,
8.15748112
],
[
10.11373263,
6.15612871,
2.32591834
],
[
2.426215,
2.10859024,
5.87101364
],
[
4.19515901,
9.47836891,
0.29419514
],
[
0.469379,
2.81759877,
3.26512363
],
[
9.23155871,
10.62455864,
10.92386306
],
[
2.67130628,
7.5491394,
6.98532338
],
[
3.12560088,
1.09149859,
11.09217057
],
[
3.12428938,
4.15062469,
8.66829444
],
[
3.69111203,
4.15336282,
0.75279883
],
[
7.25263032,
8.2934269,
0.32916221
],
[
7.5137861,
11.07315449,
2.32994622
],
[
3.53700725,
8.43703553,
3.70533187
],
[
8.54961649,
3.89976079,
4.87409244
],
[
0.87716297,
5.22638801,
8.78862062
],
[
7.628583,
7.29698268,
4.97033143
],
[
5.75064124,
0.36791426,
6.53161768
],
[
10.64767614,
10.11235745,
5.39527808
],
[
3.80599425,
8.07931787,
1.73110546
],
[
11.3206193,
4.91020256,
3.42434076
],
[
10.06700027,
2.4151432,
4.35468011
],
[
3.60629052,
6.19708991,
8.18779549
],
[
9.82875816,
7.5941184,
6.64842898
],
[
7.9410356,
9.54356345,
7.13442809
],
[
1.29142336,
6.2520985,
6.09635909
],
[
8.37410724,
8.6659933,
10.0302787
],
[
9.28317037,
0.90902439,
7.28046657
],
[
1.3820208,
8.76481701,
7.84073248
],
[
3.48172255,
5.96455347,
11.04023092
],
[
2.8411904,
0.11538343,
6.24178091
],
[
9.61020444,
4.81075436,
0.58668608
],
[
1.86162778,
3.71855187,
4.69613952
],
[
2.79772537,
3.31609981,
10.42357059
],
[
4.91209663,
1.52827386,
10.34367437
],
[
8.82348788,
0.81633552,
1.19137584
],
[
5.60070992,
3.90318752,
0.81650727
],
[
8.60259891,
9.59661702,
1.20733362
],
[
10.97941151,
9.77263667,
10.51098476
],
[
2.55884677,
5.11644355,
2.15271046
],
[
2.28772982,
8.54119013,
11.00152113
],
[
6.58566202,
4.43388942,
5.50998005
],
[
10.10762997,
7.67927923,
3.57507692
],
[
8.54683259,
10.63322733,
4.03481901
],
[
1.32279999,
0.6798517,
10.27775054
],
[
3.32993285,
10.5761247,
10.04112902
],
[
9.71109013,
6.3289831,
8.99030283
],
[
9.76341475,
4.68812636,
6.25837292
],
[
8.33312599,
6.85328278,
1.44639134
],
[
6.11604827,
9.76263131,
1.34106379
],
[
6.09062997,
5.82565023,
2.78239252
],
[
5.27784763,
8.51576436,
4.64096404
],
[
2.385512,
8.9099915,
5.32989434
],
[
9.96037515,
1.1049547,
10.28647203
],
[
6.55235257,
6.20419999,
11.0065621
],
[
4.26734898,
8.74572354,
7.34115365
],
[
0.58033428,
11.14423314,
8.07639337
],
[
5.14951769,
4.4498114,
9.36165935
],
[
1.96229095,
1.47505035,
3.65890914
],
[
1.58085646,
2.73472265,
7.78726311
],
[
0.28058868,
6.46993609,
0.59207113
],
[
3.50149171,
11.17402952,
1.26089272
],
[
5.97127711,
0.82381664,
2.71626737
],
[
4.36983531,
2.00649716,
4.82716805
],
[
6.71114348,
6.97134894,
8.16279989
],
[
7.68155602,
11.29701588,
9.68381434
],
[
3.81745046,
6.43228516,
4.78623279
],
[
0.43175005,
1.03116318,
5.83154058
],
[
1.80433571,
7.34700117,
3.04424338
],
[
8.65396029,
4.77396244,
3.08322179
],
[
10.79529509,
3.29237607,
10.07092086
],
[
3.34653846,
2.3355403,
1.48519551
],
[
7.86847753,
3.25467416,
11.04026129
],
[
11.22179888,
2.47139816,
1.53317876
],
[
3.90168454,
10.48771103,
3.87906804
],
[
7.7986671,
2.05027704,
5.40166557
],
[
5.50255647,
8.4623888,
10.45324948
],
[
6.64142335,
2.18514198,
8.03620507
],
[
3.965866,
3.13394793,
7.10523025
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5618"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1153546281236741842385223
|
11535462812367418423852234401838876757848464424308887596794029608332942920255074614358079881143517005449826513184344972384007766189022672820889352234397853
| 2025-04-16T21:40:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.390776
|
[
[
0.54267188,
0.26094584,
0.30220281
],
[
0.14800139,
0.47380834,
1.46041627
],
[
0.30947303,
0.09749279,
0.49796722
],
[
0.64723719,
-0.80230975,
-0.74523049
],
[
-0.69193529,
0.18321581,
-0.85147569
],
[
-0.62281149,
0.18505534,
0.97658102
],
[
0.14745867,
-1.00824355,
1.3236958
],
[
-1.02693544,
-0.67006763,
0.09691889
],
[
1.28435126,
-0.74224715,
-0.08072161
],
[
0.04403464,
-0.7813965,
-0.47569814
],
[
0.97148309,
-0.09969541,
-1.81692051
],
[
0.23236928,
0.07058265,
0.46880938
],
[
-1.35907557,
-0.11913863,
-0.41495343
],
[
-1.22940227,
-0.37943034,
-1.19506223
],
[
-0.2761504,
-0.32818683,
0.37698909
],
[
0.19110891,
1.54551202,
0.50069021
],
[
0.43296536,
0.97552331,
-0.90070616
],
[
-0.54479064,
0.11277287,
0.45553699
],
[
0.45255623,
1.47066295,
0.04698515
],
[
-0.80210433,
0.00326899,
-0.09716059
],
[
-0.09711291,
-0.57531364,
-0.35927829
],
[
0.66870223,
1.30730958,
-1.42252931
],
[
-0.11281339,
-0.40534488,
-0.85185807
],
[
-0.84034843,
1.23602141,
0.42722498
],
[
-0.1600914,
0.2409768,
0.94084716
],
[
-0.44230528,
0.88358167,
-1.11427784
],
[
0.24369723,
-0.40752399,
0.15551958
],
[
1.68706497,
-0.61408441,
-0.55830725
],
[
0.37158154,
-0.56600051,
-0.46015415
],
[
-0.72674286,
-0.28769442,
-0.24804932
],
[
0.51674172,
0.52289384,
0.82586882
],
[
0.19837749,
0.32179785,
-0.76370432
],
[
-0.01617393,
-0.08837165,
0.13854065
],
[
0.11623866,
0.13120396,
0.11969402
],
[
0.55522582,
0.02153292,
0.68513068
],
[
-0.61354001,
-0.04856846,
-0.84259832
],
[
0.41697674,
0.26362828,
-0.68632617
],
[
-0.03131275,
0.53474988,
-0.28857657
],
[
-0.20130909,
0.20435994,
0.49036005
],
[
-0.30990601,
-0.45424188,
-0.04517122
],
[
0.24602155,
-1.01357524,
-0.34736576
],
[
-0.91416691,
0.61377071,
0.3707962
],
[
-0.2408699,
-0.28686905,
0.02250868
],
[
-1.03236936,
-0.64300692,
0.07547858
],
[
0.19237449,
0.30945686,
0.56892265
],
[
0.46305391,
0.07994418,
-0.63223107
],
[
-0.09901785,
0.30312288,
0.26953784
],
[
-0.12573784,
0.31403723,
-0.13516175
],
[
-0.21840244,
-0.62035849,
1.21378728
],
[
-0.26536172,
-0.0824582,
0.29807982
],
[
0.12371933,
-0.70638507,
0.39304137
],
[
0.14899178,
0.32801821,
0.36888821
],
[
-0.16206317,
0.43871641,
-0.37147094
],
[
-1.30412705,
-0.04815961,
-0.44706247
],
[
-0.28524709,
-0.72786551,
-0.96231566
],
[
0.13626769,
-0.45732397,
0.83923299
],
[
-0.19531679,
0.41327032,
-0.0834023
],
[
0.54922294,
0.14629504,
0.87860546
],
[
0.50962818,
0.33293536,
-0.26403959
],
[
-0.13002153,
-0.27138305,
-0.30760227
],
[
0.61893169,
-0.01949542,
0.88509539
],
[
0.3103373,
0.03076904,
-0.37123297
],
[
0.08600165,
-0.68543461,
0.83699562
],
[
0.09055614,
-0.242845,
-0.70729739
],
[
-0.96479818,
-0.95294632,
-0.44529997
],
[
0.53737895,
-0.55607207,
0.57008106
],
[
0.29105304,
0.49971245,
0.040978
],
[
-0.30353895,
0.28445875,
0.12153059
],
[
0.01792667,
0.79151041,
-0.34536123
],
[
-0.37800214,
0.23422712,
0.47283064
],
[
-0.4527808,
-0.05651129,
0.42852947
],
[
-0.33132384,
-0.32291892,
0.90135737
],
[
-0.4442904,
0.27803736,
-0.16443522
],
[
0.86487756,
0.04996969,
-0.02543625
],
[
-0.27241931,
0.66161945,
-0.03990597
],
[
0.36170275,
-0.26353283,
0.22064856
],
[
0.23546399,
-0.08952126,
-0.31358597
],
[
-0.58717329,
0.20921034,
0.22637223
],
[
0.64835198,
-1.24910638,
0.3586229
],
[
0.17184396,
0.30236614,
-0.50778671
],
[
-0.20064987,
-0.0877765,
-0.99657491
],
[
-0.14077074,
0.13672615,
-0.40255761
],
[
0.04031897,
-0.24441603,
-0.65189813
],
[
0.01271103,
-0.53506765,
0.03589485
],
[
-0.19460728,
-0.06762587,
0.44881696
],
[
0.18963801,
-0.2123349,
0.81948955
],
[
0.57365683,
-0.23140361,
0.042574
],
[
0.63124333,
0.40108195,
-0.48293823
],
[
-0.14798922,
0.27655159,
-0.03954913
],
[
0.72240436,
0.43940031,
0.76938113
],
[
-0.36698499,
0.2030513,
-0.18375008
],
[
0.04272799,
-0.6189861,
-0.58285326
],
[
0.45517599,
0.15603259,
0.45983714
],
[
0.74303781,
-0.87156398,
-0.11918733
],
[
0.21042704,
0.01088462,
0.49940161
],
[
-0.57865763,
1.16718031,
0.44956642
]
] |
[
[
0.04277241173060064,
-0.008563102008784474,
0.004347674968894416
],
[
-0.008563102008784474,
0.03453118391053232,
0.003592452651771962
],
[
0.004347674968894416,
0.003592452651771962,
0.032575660119131856
]
] | true
| null | null | null | null | null | 2.062745
| 0.90086
| null |
CO_1272823899375403984931954
|
12728238993754039849319541649323560260842565797371088007736647348091138320069525028213525785877035192313897519780019143695954792901732300212910325206318701
|
9013758379981611587696408688484853604998012264879592829834818543796724200640443494110345496240189703441927747516271180940255599339687887307107688697744235
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.14920206,
1.40637016,
8.46966079
],
[
1.02888617,
10.27792117,
6.3934163
],
[
1.77285757,
5.67128838,
4.0323503
],
[
2.22069332,
7.05931044,
0.99764368
],
[
0.01147038,
5.03315866,
10.19839644
],
[
9.31825607,
8.5275293,
4.61294686
],
[
7.62028071,
0.51527139,
8.17953443
],
[
6.01366595,
2.61737727,
6.22155437
],
[
9.60486255,
2.51463331,
0.08324966
],
[
9.75713127,
0.75326504,
5.34280277
],
[
1.3085405,
10.00700951,
9.78489989
],
[
6.04853536,
6.35960246,
4.36474086
],
[
4.62859942,
10.68551276,
6.09605422
],
[
6.01604572,
2.68880069,
10.22187104
],
[
5.23858042,
6.54381519,
9.57992111
],
[
10.88425087,
5.98767335,
7.03974431
],
[
7.20406585,
4.88467787,
1.18750294
],
[
3.97237811,
0.98106152,
3.13326487
],
[
8.52048051,
7.84906309,
8.37182558
],
[
10.19164867,
5.96791869,
1.98050559
],
[
2.47996636,
2.121838,
6.05455124
],
[
4.07104525,
9.54201651,
0.3258218
],
[
0.74588066,
2.74424966,
3.21082211
],
[
9.40623139,
10.41861935,
11.03432404
],
[
2.8513589,
7.5954614,
6.72433096
],
[
2.5476082,
1.14035275,
0.11119411
],
[
2.92073971,
4.25904544,
8.53218541
],
[
3.51334061,
4.19642531,
0.61787214
],
[
7.20368529,
8.21936177,
0.45764419
],
[
7.53462851,
11.06582019,
2.31025149
],
[
3.41869026,
8.47404158,
3.75118211
],
[
8.6431493,
3.82145829,
4.71641795
],
[
0.97991905,
5.23862483,
8.29919421
],
[
7.78697897,
7.23034305,
4.62703549
],
[
6.21734239,
0.40356824,
6.66894441
],
[
10.59822265,
10.14120056,
5.45015186
],
[
3.59980027,
8.34957389,
1.79634464
],
[
0.07795558,
4.76246861,
3.20653546
],
[
10.29819891,
2.26977565,
4.11353333
],
[
3.63816972,
6.27680463,
8.10772898
],
[
9.68758403,
7.7608085,
6.62636468
],
[
8.25524937,
9.86190718,
7.92019693
],
[
1.12221935,
6.51272486,
5.87306724
],
[
8.51413528,
8.76811175,
10.28533285
],
[
9.32181422,
1.21584075,
7.21069863
],
[
1.62083505,
8.815864,
7.92455971
],
[
3.76622163,
6.1265238,
11.28121512
],
[
2.85208705,
0.04828088,
6.72567125
],
[
9.81752061,
4.6789475,
0.24302556
],
[
2.02712386,
3.77029959,
4.77484025
],
[
1.99727933,
4.33375091,
10.44577991
],
[
3.9220732,
2.228503,
10.56488884
],
[
8.86540303,
0.73752399,
1.13620024
],
[
5.57485736,
3.73378162,
0.78432999
],
[
8.57836375,
9.55892281,
1.4035389
],
[
11.13460518,
9.71812668,
10.95949156
],
[
2.68820963,
5.13504237,
2.17614178
],
[
2.23406774,
8.49414791,
10.85971866
],
[
6.67039437,
4.36887977,
5.36563091
],
[
10.31220926,
7.48913945,
3.35829774
],
[
8.43875309,
10.49202215,
3.98453291
],
[
0.91284936,
0.78770336,
10.2523736
],
[
3.15370588,
10.87173795,
10.24262044
],
[
10.04969166,
6.40654487,
9.00578172
],
[
9.9315377,
4.70249144,
5.99183492
],
[
8.34457676,
6.81070882,
1.38148083
],
[
6.0130401,
9.69621748,
1.2698647
],
[
6.0562739,
5.53337829,
2.64509457
],
[
5.33112586,
8.05839502,
3.88574942
],
[
2.10913055,
8.9879762,
5.25469705
],
[
9.51056058,
0.81285938,
9.82703902
],
[
6.70681446,
6.25238514,
10.96354822
],
[
4.49764488,
8.80304665,
6.69853584
],
[
0.04062743,
10.73607598,
8.22803783
],
[
4.85454761,
4.36844404,
9.4867223
],
[
1.95909126,
1.33388108,
4.0205176
],
[
1.59044285,
2.64193509,
7.92481859
],
[
0.39594855,
6.28448119,
0.52645898
],
[
3.26262014,
11.23190167,
1.49244699
],
[
5.91095224,
0.81188833,
2.8153315
],
[
4.44420588,
1.63191399,
5.17058782
],
[
6.81465932,
6.93805706,
8.37760546
],
[
6.66754521,
0.79423938,
9.97750463
],
[
3.52449682,
6.65028589,
4.8840169
],
[
0.39552959,
1.05269431,
6.18666355
],
[
1.65623095,
7.41946011,
2.9173592
],
[
8.58679056,
4.51909523,
2.80399843
],
[
10.6189274,
3.10244838,
9.75012723
],
[
2.97865717,
2.43536463,
1.78191781
],
[
7.73217759,
3.19309363,
11.08471879
],
[
0.02737288,
2.3477386,
1.38545988
],
[
4.02624843,
10.51316672,
4.1923375
],
[
7.844108,
2.03401596,
5.09842005
],
[
5.21136004,
8.45493237,
10.43404408
],
[
6.72586329,
2.57628782,
8.06039944
],
[
4.0422981,
3.10687733,
7.06537878
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2309"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1153696117146885604469298
|
11536961171468856044692985992656358612856091903264581719677705412514205587930838084237278565025779705885753906617161235466565426770765764322323655943654681
| 2025-04-16T17:24:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.848579
|
[
[
0.19380298,
-0.21960631,
0.33057672
],
[
-0.68624437,
0.14082555,
-0.76909849
],
[
-1.24978914,
-1.57159079,
-1.00100054
],
[
0.47327456,
0.59939037,
-0.03893461
],
[
-0.57764265,
-0.35446907,
-0.26143506
],
[
1.04409592,
1.41585563,
-0.21911087
],
[
1.12341367,
0.17015749,
0.62520185
],
[
0.17039812,
0.35465913,
-0.40564649
],
[
0.34695536,
-1.7320777,
-0.32950933
],
[
0.17681057,
-0.71923687,
-0.35283374
],
[
0.35899465,
0.16576473,
0.40234702
],
[
0.36311972,
-0.20432584,
-0.21506651
],
[
0.6782656,
0.04050555,
0.00193578
],
[
-0.83646555,
-1.28508158,
-1.12528368
],
[
-0.3800796,
0.49401475,
-1.55172345
],
[
0.42151105,
1.28066261,
1.26550095
],
[
0.02610255,
1.44153496,
-0.4228483
],
[
0.21346416,
-0.95239618,
2.39103138
],
[
-0.31985702,
-0.0362781,
-0.65006392
],
[
0.40870603,
-0.07264742,
-0.48611277
],
[
-0.13461445,
0.72141652,
-0.52401833
],
[
0.5854908,
-0.63684444,
-1.19051846
],
[
-0.38285389,
1.10177266,
-0.09888612
],
[
-0.28573999,
0.68645803,
0.23445566
],
[
0.88303114,
0.16067945,
0.03761126
],
[
-1.11125096,
-0.48574514,
0.03261328
],
[
1.14597648,
-1.15597916,
1.11082696
],
[
-0.61028528,
-0.49159353,
-0.60089285
],
[
-0.24823301,
0.34971197,
0.54425529
],
[
0.19106552,
1.09083653,
-0.13715537
],
[
0.01297904,
1.40916562,
-0.7836694
],
[
0.20368728,
-1.08172699,
0.17203881
],
[
-0.25646031,
0.26017048,
-0.64413503
],
[
-1.51983472,
-0.79696334,
0.22943022
],
[
-1.27399428,
-0.04942327,
-0.05674421
],
[
1.01138142,
0.23038336,
1.15734665
],
[
-0.01989582,
0.18562993,
-0.24467819
],
[
-0.20104434,
0.27997024,
0.03626599
],
[
-0.42173652,
0.31726641,
-0.22093888
],
[
0.24807822,
0.56221982,
-0.72290901
],
[
-0.2822162,
0.37463904,
0.41229449
],
[
0.14127656,
-0.72110051,
-0.52737317
],
[
-0.70358565,
-0.46074568,
0.36140584
],
[
-0.90379814,
-0.66423086,
1.12894127
],
[
-0.70915409,
-0.20321134,
0.44855004
],
[
0.14648223,
0.16488718,
-0.31767367
],
[
-0.33152043,
-1.01650118,
0.83847706
],
[
-1.00216249,
0.12143802,
0.75383985
],
[
0.04973389,
0.5033682,
0.41932078
],
[
0.04070683,
0.56219606,
-0.23111255
],
[
0.19475693,
0.29439184,
-0.59992894
],
[
0.28614082,
0.60504519,
-0.37033903
],
[
0.22947578,
0.24050446,
0.04372079
],
[
0.23323573,
-0.12622799,
0.07150139
],
[
0.10195862,
-0.84044721,
-0.48967729
],
[
0.03198205,
0.29666585,
0.48492219
],
[
0.59993946,
0.26339119,
0.16654065
],
[
0.14915125,
-0.38777117,
0.31199987
],
[
-0.10949827,
0.30060453,
0.21680338
],
[
0.49951836,
-0.33007445,
-0.15818152
],
[
0.21654466,
-0.45869644,
0.00451864
],
[
-0.00506561,
-0.58431337,
0.20311366
],
[
-0.21483302,
-0.27249077,
-0.000238
],
[
0.97688278,
-0.7966582,
0.06634345
],
[
-0.4308315,
-0.69390171,
0.31925309
],
[
-0.16451972,
-0.06053633,
-0.70298113
],
[
-0.4530206,
-0.33263361,
0.40517894
],
[
0.10992925,
-0.44893096,
0.50591924
],
[
0.4014042,
0.21868645,
0.00877034
],
[
0.28888166,
-0.33950393,
0.14508129
],
[
0.1806166,
0.80468546,
-0.01023455
],
[
1.08437741,
-0.29361439,
0.65334427
],
[
-0.13146756,
-0.04953566,
-0.27229153
],
[
-0.19343458,
0.34236005,
-0.33828856
],
[
-0.07456001,
0.5364585,
0.38512547
],
[
0.54293824,
-0.4883521,
0.61470402
],
[
-0.01622578,
0.63746141,
0.33345631
],
[
-0.49066523,
0.51004995,
-0.14384182
],
[
-0.44875778,
0.35898174,
0.25833578
],
[
1.50936864,
-0.32178467,
-1.03263813
],
[
-1.13683373,
0.17113948,
0.00759055
],
[
-0.25677038,
0.15595769,
0.33066766
],
[
0.40590908,
-0.51398477,
-0.073758
],
[
0.636639,
-0.20852378,
-0.26740389
],
[
0.81466094,
-0.05509409,
-0.62388259
],
[
-0.4111455,
-0.82007166,
-0.52973184
],
[
-0.44524136,
-0.48123716,
-0.45172834
],
[
-0.38302298,
0.54210073,
0.63298999
],
[
0.02977377,
1.01240122,
-1.4765114
],
[
0.37275443,
1.07770932,
0.79493412
],
[
-0.15388,
-0.21157546,
0.06304004
],
[
-0.00369266,
-0.9258378,
0.74573215
],
[
0.17999257,
0.87193099,
-0.71791911
],
[
-0.41701357,
-0.0246128,
0.16425501
],
[
-0.10259533,
0.20367805,
1.21027034
],
[
-0.16323298,
0.38402725,
0.35723163
]
] |
[
[
0.02311226704301189,
-0.007484305883837299,
-0.0009720279336134475
],
[
-0.007484305883837299,
0.02471934747133217,
0.004078280131648268
],
[
-0.0009720279336134475,
0.004078280131648268,
0.027008367041577042
]
] | true
| null | null | null | null | null | 2.582568
| 0.94144
| null |
CO_7064249099524851080300782
|
7064249099524851080300782113529213756075858937429840843338415788826924559362298089383400236380897417449389639900532952540881196097383137063741418001503170
|
189922671943860015976498974328722296524681564714334572817620486624505625106951785268810014654112358770391507787065342641835576888709715604276263279980726
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32407459,
1.5169425,
8.54781214
],
[
0.98930864,
10.36432474,
6.44770989
],
[
2.00138334,
5.67539636,
4.26069921
],
[
2.21492204,
7.01288682,
1.1117155
],
[
10.88314942,
5.30062308,
10.22152538
],
[
9.11359826,
8.6225038,
4.84354956
],
[
7.54561477,
0.28178418,
7.86532531
],
[
5.81774288,
2.41675585,
6.12563533
],
[
9.73047533,
2.54569724,
0.14792689
],
[
9.66671918,
0.74684843,
5.42500535
],
[
1.38524915,
10.00064876,
9.80163669
],
[
5.93822643,
6.51884667,
4.52912143
],
[
4.54311739,
10.29119985,
5.84461148
],
[
6.26066047,
2.89424352,
9.94574065
],
[
5.26152491,
6.42138522,
9.68993876
],
[
10.86859989,
5.91807263,
7.00621937
],
[
7.35025615,
4.90811928,
1.2502844
],
[
3.88712301,
1.00743479,
2.8480978
],
[
8.41067404,
7.90679214,
8.20586635
],
[
10.14359823,
6.06026076,
2.26769181
],
[
2.51232004,
2.00351783,
5.90406795
],
[
4.18465323,
9.50372184,
0.3572774
],
[
0.56521035,
2.80191255,
3.31067511
],
[
9.22336439,
10.60174059,
10.8802171
],
[
2.7376979,
7.62022927,
7.10016311
],
[
3.19907393,
1.24536545,
10.97111726
],
[
2.78499164,
4.19155134,
8.5086068
],
[
3.72694027,
4.2741867,
0.77810123
],
[
7.33256256,
8.1748048,
0.27577159
],
[
7.41983897,
10.96305232,
2.29311034
],
[
3.3550644,
8.45860688,
3.841083
],
[
8.50566089,
3.84794135,
4.79272191
],
[
0.94121606,
5.2541811,
8.71475195
],
[
7.68720629,
7.32870123,
4.95430363
],
[
6.02520238,
0.20558207,
6.47681528
],
[
10.55673372,
10.16787837,
5.27544984
],
[
3.8144342,
8.16682381,
1.90005218
],
[
0.18825624,
4.91108909,
3.32847802
],
[
10.21301632,
2.33224464,
4.31331909
],
[
3.48321477,
6.12332297,
8.31325078
],
[
9.89405841,
7.58779741,
6.54127125
],
[
8.10852511,
9.73518706,
7.38380193
],
[
1.28224699,
6.38577769,
6.06414691
],
[
8.49829963,
8.78795161,
9.98041259
],
[
9.45125423,
1.05604321,
7.40194813
],
[
1.50635549,
8.6564162,
8.19147544
],
[
3.61925594,
6.18324123,
11.13439105
],
[
2.89469421,
0.01330293,
6.3443939
],
[
9.53839661,
4.67787459,
0.38207563
],
[
1.90281126,
3.7036245,
4.88779712
],
[
2.77301098,
3.40590894,
10.44844915
],
[
5.04206743,
1.51198185,
10.49289464
],
[
8.66897524,
0.78706551,
1.13941999
],
[
5.62734468,
3.924846,
0.86911264
],
[
8.57914152,
9.58519751,
1.20888758
],
[
10.99101955,
9.71358013,
10.6534209
],
[
2.67852603,
5.17032078,
2.21862001
],
[
2.21412988,
8.6529591,
11.22557128
],
[
6.56614868,
4.30798978,
5.21634074
],
[
10.01381868,
7.62780546,
3.46306652
],
[
8.3115884,
10.58536225,
4.11105624
],
[
1.44557528,
0.9498315,
9.92848699
],
[
3.41010008,
10.65325436,
10.12186011
],
[
9.75834806,
6.35733519,
8.85913937
],
[
9.80179927,
4.79561049,
5.89914197
],
[
8.39627486,
6.81254274,
1.43669653
],
[
6.15810481,
9.72174115,
1.16026817
],
[
6.12279977,
6.03769366,
2.68148633
],
[
5.20860469,
8.49292409,
4.66969295
],
[
2.14964683,
8.94202082,
5.49134429
],
[
10.10803477,
0.96177421,
10.19864569
],
[
6.66365419,
6.10071644,
11.04110183
],
[
4.26438744,
8.90004744,
7.22330479
],
[
0.29061171,
10.79339331,
8.24417133
],
[
5.05214269,
4.34358326,
9.34949152
],
[
1.89399551,
1.4244758,
3.75384059
],
[
1.58291345,
2.67001935,
7.70486816
],
[
0.38277591,
6.16284804,
0.62214304
],
[
3.59505228,
11.21661719,
1.19480382
],
[
5.82749819,
0.77274552,
2.87156153
],
[
4.43919992,
1.75200247,
4.84821598
],
[
6.76146935,
6.88335187,
8.28189092
],
[
7.55518496,
0.10733175,
9.76567409
],
[
3.70437373,
6.53155922,
4.95171709
],
[
0.34316021,
1.02699889,
6.24547378
],
[
1.70929335,
7.43431043,
3.16980132
],
[
8.69902268,
4.68673101,
2.99820269
],
[
10.7442183,
3.31883964,
9.70509158
],
[
3.2453948,
2.39215214,
1.56320661
],
[
7.77995816,
3.0175224,
11.13289997
],
[
11.22898521,
2.62410816,
1.47550886
],
[
3.70065106,
10.48699965,
3.84170545
],
[
7.86403895,
1.9515144,
5.48244584
],
[
5.48155454,
8.30758657,
10.50562441
],
[
6.69109539,
2.286379,
7.97481239
],
[
3.99152709,
3.08864287,
6.99702828
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4959"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6065939934978991698297151
|
6065939934978991698297151677619445852505717407790856443250166321472939480000803581752409304110724552811633984468279506847927809808456487779344671068959638
| 2025-04-16T21:37:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.10524
|
[
[
0.43952635,
-0.53751578,
0.0176696
],
[
0.78848452,
0.4856511,
-1.45406942
],
[
0.7981213,
1.03047984,
-1.36683881
],
[
0.06819336,
0.63422585,
2.41030872
],
[
-1.32982186,
-0.31527223,
0.11263936
],
[
0.71660764,
0.13437589,
-0.50471282
],
[
-0.09376508,
-0.72509327,
0.64955445
],
[
0.15684139,
0.5823348,
-0.3537723
],
[
-1.61420687,
0.35775022,
0.68568545
],
[
0.92740742,
0.16937726,
-1.23081104
],
[
-0.39859936,
0.01137991,
-0.10662728
],
[
1.127273,
-0.15290672,
0.55904423
],
[
-0.10025154,
1.08865561,
-0.45930693
],
[
0.39424703,
-1.01256156,
0.08653379
],
[
0.73478752,
1.26875609,
-0.6919322
],
[
-0.73080569,
-0.43503694,
0.86228227
],
[
0.83591723,
0.11617213,
-0.26136826
],
[
-0.9509923,
0.68722929,
0.01102905
],
[
-0.13836427,
-0.78770999,
-0.6548644
],
[
-1.76768358,
0.23700294,
-0.05803685
],
[
-0.8291496,
-1.27310316,
0.0227421
],
[
0.13762163,
-0.54798179,
0.44785283
],
[
0.20438701,
-0.99772461,
-0.1195797
],
[
-0.38043802,
-0.00450177,
-0.31539414
],
[
-0.21769052,
0.16356423,
-0.39062448
],
[
-0.21354691,
-0.32749242,
0.16153262
],
[
0.87094259,
-0.57103078,
-0.10644716
],
[
-0.6961498,
-1.25848791,
0.64869732
],
[
0.81908305,
-1.1046879,
-0.37292552
],
[
0.62823012,
0.01707743,
1.69251418
],
[
-0.05938673,
-0.02558551,
0.33003074
],
[
-1.09051644,
1.29871957,
-0.12000448
],
[
-0.32387673,
0.0049232,
0.26421832
],
[
-0.87031355,
-0.61367441,
0.17543407
],
[
0.20138086,
0.65412845,
0.42903136
],
[
-0.66463844,
0.09470839,
0.28350889
],
[
-0.28794842,
-0.32244688,
-1.67474834
],
[
0.54539779,
-0.3559619,
0.52098688
],
[
0.77699262,
-0.7951977,
-0.56810039
],
[
-0.27599379,
-0.56626721,
-0.05661199
],
[
-0.06302056,
0.05838274,
0.19477957
],
[
0.20100443,
1.26573073,
-0.36878527
],
[
-0.46987457,
-0.01046507,
1.23497497
],
[
0.09621955,
0.50595796,
1.50063109
],
[
-0.18189694,
-0.06928554,
0.87542533
],
[
-0.35542278,
-0.33799124,
0.56488013
],
[
-0.02655055,
-0.32115309,
-0.48751371
],
[
-0.54325644,
0.13139473,
-0.38456891
],
[
0.58840481,
0.47967348,
-0.80638886
],
[
0.31141605,
0.08787661,
0.9463447
],
[
-0.13858479,
0.69830394,
0.14952896
],
[
0.08298322,
0.28778615,
-0.17977494
],
[
0.79910913,
-0.20474894,
0.10342228
],
[
0.41006307,
-0.1740507,
-0.00257141
],
[
-0.32458605,
-0.09823222,
0.02526402
],
[
0.9094227,
-0.23025868,
-0.37466566
],
[
-0.06408498,
0.23866928,
-0.44492659
],
[
-0.19627759,
0.0373817,
0.29835545
],
[
0.53825661,
0.09046375,
-0.33191716
],
[
-0.26137886,
0.40838292,
0.49436646
],
[
0.67183833,
-0.32488127,
-0.19125813
],
[
0.73592097,
0.6641938,
0.00411712
],
[
-0.12566021,
0.39371709,
0.20247575
],
[
0.68129038,
-0.10173628,
-0.7432923
],
[
1.12810438,
0.60490789,
0.79235501
],
[
0.09252891,
0.69734917,
-0.7025868
],
[
-0.28188398,
-0.51522719,
-0.29586024
],
[
-1.02833826,
0.36043342,
0.38527987
],
[
-0.65786323,
-0.36448991,
-0.18522296
],
[
0.66518635,
-0.84993822,
-0.515754
],
[
1.14770555,
0.34067415,
-0.30712324
],
[
0.36726374,
0.40756475,
1.29256515
],
[
0.19006853,
-0.81561564,
1.152889
],
[
-0.95215111,
0.58041264,
-0.70691983
],
[
-1.01850507,
0.64636291,
-0.27786557
],
[
0.22649724,
0.29941125,
0.32202164
],
[
-0.04034667,
0.208403,
0.40883513
],
[
0.84601611,
0.57115887,
-0.65324674
],
[
-0.43661067,
0.2651791,
0.13819681
],
[
0.53430252,
0.59594979,
0.18706531
],
[
0.17772199,
0.10474739,
0.04879323
],
[
-0.94925928,
0.08837876,
0.03238873
],
[
0.06262338,
-0.1134453,
-0.36145045
],
[
-0.20415713,
0.06965675,
-0.18504339
],
[
-0.04228533,
-0.11341845,
0.33908737
],
[
-0.18119272,
-0.03062146,
-1.29000191
],
[
-0.2561014,
-0.4571515,
0.26414319
],
[
0.05461029,
-0.06134529,
-0.05966223
],
[
-0.11858924,
-0.36816576,
-0.55699813
],
[
0.8569683,
-0.00714373,
0.07683792
],
[
-0.20233216,
-0.28223936,
-0.47505602
],
[
-0.26717087,
-0.48333636,
-0.37427807
],
[
-0.48890753,
-0.61646303,
0.39976038
],
[
0.2624111,
-0.62118779,
-0.28516622
],
[
-0.21869446,
-0.02730706,
-0.84303047
],
[
-0.61296543,
0.06208914,
0.33347593
]
] |
[
[
0.020463855266861227,
-0.006173730081681642,
0.00508713358701383
],
[
-0.006173730081681642,
0.016140501336917277,
0.003422850251841598
],
[
0.00508713358701383,
0.003422850251841598,
0.017893470549885583
]
] | true
| null | null | null | null | null | 2.493287
| 0.947589
| null |
CO_8433163575429944882254487
|
8433163575429944882254487801842239781306112568033803433144430980561071694259109478116239019771937180099887243040236247048679231165383279765301308610333821
|
767372071863392392348266002756913210745982584875392666325197444308248036969459172821719035408983376855410222866318383122907474356233295110672852790453766
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0743904,
1.60699351,
8.91510781
],
[
1.02183182,
10.42498112,
6.51139749
],
[
1.968909,
5.59024844,
4.17562573
],
[
2.32821234,
7.01686983,
1.00386043
],
[
11.0604629,
5.37782978,
10.25055396
],
[
9.14103367,
8.61215606,
4.85405194
],
[
7.50311808,
0.13731359,
7.77687153
],
[
5.84081518,
2.50422814,
6.17367308
],
[
9.77358314,
2.58143824,
0.19737188
],
[
9.64794816,
0.6101174,
5.3240603
],
[
1.35282885,
9.97189832,
9.85141364
],
[
5.89177074,
6.52301107,
4.54343519
],
[
4.51735184,
10.23218921,
5.93712984
],
[
6.26805459,
2.77263982,
10.02291721
],
[
5.28379757,
6.32588096,
9.57604618
],
[
10.88976112,
5.97969905,
6.95466629
],
[
7.35251968,
5.00854351,
1.26049256
],
[
3.93068921,
0.95782767,
2.95121349
],
[
8.36142686,
7.80067571,
8.24917945
],
[
10.24047337,
6.07174802,
2.19011146
],
[
2.55810978,
2.08105626,
5.84014061
],
[
4.17752569,
9.58682625,
0.18616741
],
[
0.44391323,
2.82776692,
3.44901844
],
[
9.06636151,
10.65259305,
10.83315211
],
[
2.80405259,
7.58274273,
7.01321696
],
[
3.09489871,
1.26330047,
11.09257946
],
[
2.78504251,
4.14960469,
8.49237552
],
[
3.79979132,
4.25909042,
0.69241322
],
[
7.18273344,
8.19114337,
0.35278319
],
[
7.39008711,
11.02797813,
2.13053377
],
[
3.36091453,
8.54667602,
3.80477587
],
[
8.52305062,
3.79916627,
4.77197546
],
[
1.00410934,
5.34318254,
8.54335634
],
[
7.63862631,
7.40255676,
4.95530731
],
[
5.9276776,
0.182141,
6.45153656
],
[
10.62620449,
10.0486055,
5.4663095
],
[
3.78035309,
8.35203387,
1.890684
],
[
0.20758389,
4.90137661,
3.18967969
],
[
10.03493855,
2.47936498,
4.4326307
],
[
3.62578607,
6.13758892,
8.203157
],
[
9.85453822,
7.61334328,
6.62677616
],
[
7.8454467,
9.45087356,
7.32269758
],
[
1.21246545,
6.3953958,
5.87677223
],
[
8.24063436,
8.63606969,
10.00330723
],
[
9.32075174,
0.79296299,
7.20179892
],
[
1.60857557,
8.81819857,
8.04594271
],
[
3.55693446,
6.08203492,
11.09599951
],
[
2.96406584,
0.12620689,
6.59681165
],
[
9.71587652,
4.69215775,
0.52112446
],
[
1.77842446,
3.71340995,
4.83103868
],
[
2.79002264,
3.24875866,
10.2908875
],
[
4.98441055,
1.46311342,
10.60951175
],
[
8.50026995,
0.8658571,
0.96613937
],
[
5.61996903,
3.98079891,
1.04202063
],
[
8.54878456,
9.56830764,
1.13112959
],
[
10.84516018,
9.85851908,
10.64043689
],
[
2.90228014,
5.21282416,
2.23240717
],
[
2.29911047,
8.5521423,
11.04306195
],
[
6.42033305,
4.36574636,
5.41116336
],
[
10.12433562,
7.55456931,
3.51093716
],
[
8.35391186,
10.64546948,
4.08126801
],
[
1.1260007,
0.81423388,
10.42485446
],
[
3.29490483,
10.69890486,
10.04556782
],
[
9.84614325,
6.30282544,
9.00488442
],
[
9.62041712,
4.7328058,
6.08265351
],
[
8.37489056,
6.82791377,
1.44008973
],
[
6.07033081,
9.7999751,
1.14478646
],
[
6.29738816,
5.93958507,
2.7758377
],
[
5.26986392,
8.56927337,
4.58206839
],
[
2.23525848,
9.08838151,
5.53051576
],
[
9.72230899,
1.16381942,
10.03055084
],
[
6.71384014,
6.09767683,
10.94719378
],
[
4.35018182,
8.74562917,
7.13302413
],
[
0.56667424,
11.05852124,
8.32114804
],
[
5.14057493,
4.28396671,
9.56948037
],
[
1.96240493,
1.48316435,
3.69030786
],
[
1.52155159,
2.66991319,
7.71758252
],
[
0.37384653,
6.32860957,
0.65608275
],
[
3.48695511,
11.18746615,
1.25288725
],
[
5.84265827,
0.76398653,
2.60121895
],
[
4.38677593,
1.92034726,
4.83969955
],
[
6.81966574,
6.64867018,
8.27329021
],
[
7.4549471,
11.19076395,
9.68600809
],
[
3.73108416,
6.54862435,
4.9494573
],
[
0.45541657,
0.9711493,
5.76906717
],
[
1.75969071,
7.38478239,
3.21462669
],
[
8.74503448,
4.66144481,
2.94769249
],
[
10.99175143,
3.384532,
9.98154566
],
[
3.30949355,
2.43576015,
1.50003926
],
[
7.76467901,
3.24516696,
11.2312901
],
[
11.10757763,
2.44577638,
1.6610741
],
[
3.777847,
10.57285997,
4.02517767
],
[
7.73111227,
2.04707361,
5.32056626
],
[
5.32318192,
8.25184053,
10.52448086
],
[
6.71005709,
2.17144999,
8.1405533
],
[
3.99585543,
3.22270828,
7.02820811
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5783"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6064161265723400223382500
|
6064161265723400223382500311481085425433705543348707351437687390543456912615855001028035590273582120959825287088121646738931287720008530171037253397143562
| 2025-04-16T18:12:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.799246
|
[
[
0.06306337,
-1.01220667,
-0.44789584
],
[
-1.15411519,
-0.32884991,
-1.04196113
],
[
-0.61243732,
-0.23755551,
-0.58814698
],
[
-0.58312851,
0.47706924,
0.48226695
],
[
1.54828392,
0.26543496,
-0.20353245
],
[
0.4043609,
1.36572108,
-0.30233481
],
[
-0.45370357,
0.11056855,
-0.92802374
],
[
0.42035261,
-0.08065212,
-0.209586
],
[
0.45699611,
0.26542171,
0.33873099
],
[
-0.34906209,
-0.14592469,
0.11002633
],
[
0.82441166,
-0.63812002,
0.08783381
],
[
-0.39617768,
0.18625697,
-0.22694165
],
[
0.73056137,
-0.4506594,
0.86541922
],
[
1.3196515,
0.48859323,
1.07844509
],
[
-1.16364468,
-0.1033638,
1.24602849
],
[
0.44722297,
-0.26335587,
1.04502958
],
[
-0.54585236,
-1.40066999,
0.49007744
],
[
0.26141301,
0.99986069,
-0.49448973
],
[
0.11687138,
0.75773407,
0.81340302
],
[
1.40662825,
-0.19340514,
-0.06603179
],
[
-1.12404649,
0.28986587,
-0.94503692
],
[
0.23591289,
0.60521707,
-1.01631765
],
[
-0.6359509,
-0.68827044,
0.1998859
],
[
-1.45522437,
-0.8257435,
1.08532327
],
[
0.43029324,
0.39997625,
0.42792908
],
[
-0.43370859,
0.42407517,
-0.99231205
],
[
-1.25172405,
0.01663951,
1.07657731
],
[
-1.12505575,
-0.3078884,
-1.73598198
],
[
1.36714479,
0.17045756,
0.53344537
],
[
0.88971646,
0.25957849,
0.13029253
],
[
0.42539251,
-0.24793304,
-0.55954883
],
[
0.56155002,
0.52643414,
-0.55143661
],
[
-0.49400393,
-0.1194102,
-0.45479601
],
[
0.14893582,
0.05192696,
-0.08555405
],
[
-0.6564947,
0.01701269,
-0.76817316
],
[
-0.061923,
0.09365063,
-0.00233994
],
[
-0.39482193,
0.17773138,
0.38538029
],
[
-0.11756556,
-0.26691142,
0.29729941
],
[
0.67035405,
0.35924226,
-0.52881176
],
[
0.05833443,
0.47655992,
-0.98326214
],
[
-0.06420584,
-0.6061774,
0.42358536
],
[
0.16421744,
-1.22800174,
0.35781595
],
[
-0.05430808,
-0.03968452,
0.10908134
],
[
-0.2031482,
-0.08152068,
-1.44387274
],
[
1.01939728,
0.94667365,
-0.66466322
],
[
0.01758235,
0.04822185,
-0.53789848
],
[
0.56977785,
0.1761344,
0.13666284
],
[
-0.01671549,
-0.04779361,
0.25778735
],
[
-1.08507225,
-0.55665611,
0.71965508
],
[
0.39670679,
0.04639015,
0.25459204
],
[
-0.04365392,
-0.02584354,
-0.09979897
],
[
-0.05176538,
-0.55933251,
-0.11279755
],
[
-0.21740797,
-0.31327231,
0.02486256
],
[
0.15659244,
-0.51041244,
-0.40602357
],
[
-0.59357685,
0.63277714,
-0.29597409
],
[
0.7055978,
-0.30917279,
0.14518397
],
[
0.03459497,
0.10691566,
0.61504991
],
[
0.08045726,
0.00080528,
0.77777171
],
[
-0.47341288,
-0.14278206,
0.03458281
],
[
-0.61073146,
-0.2790713,
0.23655003
],
[
-0.51972393,
0.17996467,
-0.76623143
],
[
0.35291183,
-0.26868607,
-0.53368884
],
[
-1.30614095,
0.52291449,
0.5702702
],
[
-0.54319721,
0.37774653,
-0.07954369
],
[
0.74181063,
0.44115724,
0.46799702
],
[
-0.0328015,
0.68054386,
0.0757738
],
[
-0.59235579,
-0.24164038,
0.03235564
],
[
0.38245991,
0.42427827,
-0.01775566
],
[
-0.03176282,
-0.04409885,
-0.34234003
],
[
0.23046512,
-0.04649818,
0.12016279
],
[
-0.13990096,
-0.37590032,
0.19767231
],
[
0.21901822,
0.29889181,
0.12744178
],
[
-0.21880789,
0.17916114,
0.05979838
],
[
1.25305819,
0.36394543,
1.12332585
],
[
1.20058368,
0.31762451,
-0.16421268
],
[
0.10432982,
-0.02462306,
0.32152468
],
[
-0.73173264,
-0.61634551,
-0.02608933
],
[
0.06147946,
0.07474375,
-0.12991633
],
[
0.00170502,
-0.76264913,
0.44998074
],
[
0.42327303,
-0.90188979,
0.39346699
],
[
0.12860131,
0.23519885,
0.17364123
],
[
0.85219406,
-0.04683626,
-1.20915419
],
[
-0.56585722,
0.76634014,
0.63053562
],
[
-0.49755478,
0.06305543,
-0.10003311
],
[
0.2268518,
0.20687184,
0.73093654
],
[
0.83917887,
0.25014738,
0.69272363
],
[
0.64886756,
0.12819821,
0.33864812
],
[
0.29203475,
0.20356346,
-0.79830158
],
[
-0.22891949,
0.10597504,
-0.12010344
],
[
-1.16942883,
0.54976545,
-0.30344218
],
[
0.14062799,
0.22451037,
-0.04190289
],
[
0.05274595,
-0.00574329,
-0.11679077
],
[
-1.20313892,
-0.86298338,
0.52725848
],
[
-0.26164195,
-0.25156103,
-0.02805099
],
[
-0.11253011,
-0.14119133,
-0.12824359
],
[
0.48641102,
-0.72106527,
-0.25079547
]
] |
[
[
0.043951757962139404,
-0.005158657680245686,
0.004400127974954408
],
[
-0.005158657680245686,
0.03341262996539664,
0.007644355410631643
],
[
0.004400127974954408,
0.007644355410631643,
0.034001340022549405
]
] | true
| null | null | null | null | null | 2.091454
| 0.880335
| null |
CO_5717259025739154254913987
|
5717259025739154254913987979662399423187484642835069913487867352131806016405185454517482323185748592370133888117036067823086579747464561318249207081216858
|
10833203949042693167368057528181097522850839879983917563761364203518389494446493680856060589555040350020696979002938352555386278314823340533907756637783924
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20978276,
1.53276331,
8.48294593
],
[
1.0558931,
10.37968093,
6.49946305
],
[
1.94833974,
5.66238086,
4.0224264
],
[
2.25998851,
7.03465768,
0.91088719
],
[
11.22335386,
5.06005445,
10.13496104
],
[
9.23924298,
8.45928575,
4.67196645
],
[
7.67491498,
0.4017571,
8.37752129
],
[
5.92335311,
2.67303834,
6.38287597
],
[
9.66788284,
2.37733954,
0.09686993
],
[
9.74942094,
0.68918056,
5.39376219
],
[
1.39284267,
10.10008188,
9.71908834
],
[
5.99053746,
6.36482357,
4.47434951
],
[
4.56304041,
10.79577014,
6.03123615
],
[
5.96493619,
2.60214786,
10.18536746
],
[
5.20911917,
6.47748282,
9.55044355
],
[
10.81182479,
6.00550618,
6.88474687
],
[
7.22140018,
4.92050667,
1.2014895
],
[
3.91544428,
0.91750025,
3.10712137
],
[
8.50341311,
7.91810595,
8.32635975
],
[
10.13725799,
5.95154318,
1.96578272
],
[
2.55449192,
2.1934777,
6.01497145
],
[
4.15562975,
9.552334,
0.24855279
],
[
0.74930944,
2.74593108,
3.10425748
],
[
9.47354309,
10.44087875,
11.17419845
],
[
2.75434713,
7.611709,
6.76765698
],
[
2.61524822,
1.18347121,
0.10086881
],
[
2.88072397,
4.35117508,
8.51483805
],
[
3.66386809,
4.21594828,
0.62156863
],
[
7.14624844,
8.13916554,
0.35022475
],
[
7.39727911,
10.95608476,
2.3217724
],
[
3.45592131,
8.48015954,
3.79617991
],
[
8.59585612,
3.7283176,
4.64571645
],
[
0.99465721,
5.36166557,
8.28200728
],
[
7.7171239,
7.21334453,
4.87448989
],
[
6.11914475,
0.47789724,
7.00089698
],
[
10.6619337,
10.12145372,
5.41024204
],
[
3.73616954,
8.32182725,
1.74910404
],
[
0.26141376,
4.7909,
2.99621118
],
[
10.29045505,
2.25018731,
4.19795752
],
[
3.58186502,
6.32685791,
8.21365644
],
[
9.74669426,
7.76586578,
6.58349671
],
[
8.05516553,
9.86567403,
7.94167277
],
[
1.15014737,
6.47309975,
5.81113866
],
[
8.5529868,
8.70322232,
10.35673768
],
[
9.32141463,
1.02915003,
7.3940562
],
[
1.74434404,
8.90339373,
7.98909487
],
[
3.65456653,
6.14427403,
11.13823483
],
[
2.84027554,
0.17091217,
6.68078187
],
[
10.13028193,
4.48264354,
0.36443031
],
[
1.87272893,
3.73445312,
4.77322738
],
[
1.9380132,
4.18625545,
10.45950713
],
[
4.03126708,
2.25401885,
10.69375059
],
[
8.77538261,
0.65068116,
1.17196593
],
[
5.55566057,
3.80607707,
0.78855274
],
[
8.5904909,
9.37785109,
1.45254907
],
[
11.26835314,
9.92334372,
11.063828
],
[
2.82552458,
5.23451787,
2.10178424
],
[
2.36303179,
8.58728849,
10.82282386
],
[
6.71536872,
4.33152919,
5.38747316
],
[
10.24198338,
7.4495131,
3.35516931
],
[
8.42600213,
10.45368137,
4.18680176
],
[
1.06050015,
0.89562731,
10.11530132
],
[
3.35771008,
10.84341249,
10.16000524
],
[
9.99408441,
6.29002565,
8.81885228
],
[
9.70347429,
4.67715301,
5.94614805
],
[
8.38488198,
6.62957649,
1.21969824
],
[
6.137674,
9.80671494,
1.16090886
],
[
6.04416068,
5.52383246,
2.75032978
],
[
5.39138174,
8.16018866,
3.95195161
],
[
2.04477315,
8.99082422,
5.30330127
],
[
9.53317935,
0.79943998,
9.94668656
],
[
6.51210389,
6.13813545,
11.0602269
],
[
4.36399028,
8.89483154,
6.57378763
],
[
11.32010789,
10.72696396,
8.20139084
],
[
4.6330891,
4.36028359,
9.58809335
],
[
2.02283404,
1.33436723,
3.98358258
],
[
1.74803147,
2.71524896,
7.84501278
],
[
0.31417514,
6.44504846,
0.44636959
],
[
3.40946925,
11.22134717,
1.39744791
],
[
5.86262977,
0.9957896,
2.57450557
],
[
4.49019627,
1.59045168,
5.14114821
],
[
6.78897217,
7.04406359,
8.50506054
],
[
6.64392661,
0.68679331,
10.01716656
],
[
3.69292261,
6.54606184,
4.93734861
],
[
0.37517763,
1.08296789,
6.23608112
],
[
1.70763527,
7.37340469,
2.92656038
],
[
8.62747656,
4.44665352,
2.71340768
],
[
10.60147502,
3.09947041,
9.67792796
],
[
2.87152426,
2.45852439,
1.76798892
],
[
7.82944598,
3.12794157,
11.27350933
],
[
11.27197746,
2.0793029,
1.40438125
],
[
4.02346,
10.47719302,
4.09692772
],
[
8.00053613,
2.01083276,
5.30234619
],
[
5.41505665,
8.38505158,
10.4666332
],
[
6.62447944,
2.75828528,
8.25237824
],
[
4.02093521,
3.50164342,
6.8995487
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2379"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6045748488479428070023727
|
604574848847942807002372790820623516642991689658491428745414384941661496049424046541938579112500848707735838729512993300308693273261818016275373161469285
| 2025-04-16T15:44:34
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.264344
|
[
[
-0.07152904,
0.98821286,
-0.52256808
],
[
0.41479659,
-0.10376574,
-0.29800394
],
[
0.88289051,
0.62201584,
0.44510461
],
[
-0.01579252,
0.30467839,
1.11946542
],
[
0.17844325,
0.31620946,
0.98451636
],
[
0.31651712,
-0.16120376,
-0.60162902
],
[
-0.83646961,
-0.37749839,
-0.58661293
],
[
0.1210222,
0.91240096,
1.43218117
],
[
-0.74089529,
0.28356357,
-0.88211994
],
[
-0.17814756,
0.14921451,
1.34960219
],
[
0.74365529,
-0.71685483,
0.15522739
],
[
0.06520983,
0.60800934,
1.27826156
],
[
0.28168061,
-0.16066577,
1.05033384
],
[
-1.26644646,
-0.72846597,
0.50136651
],
[
0.28871908,
0.59614067,
-0.4311842
],
[
-0.34122509,
-0.336233,
-0.57590455
],
[
-0.20668113,
0.04927939,
-0.97152556
],
[
-0.09870055,
-0.56815777,
-1.46313962
],
[
-0.1372176,
-1.15740456,
0.50692113
],
[
0.15639993,
1.41001053,
-0.41862593
],
[
-0.10940961,
0.16990491,
0.64334221
],
[
0.6131581,
-1.9610671,
0.8528725
],
[
1.21422975,
0.23284395,
-0.16042512
],
[
1.30033503,
-2.26484308,
0.85373391
],
[
0.45171762,
-1.01469782,
-0.03983448
],
[
1.25244084,
1.1922756,
0.46368022
],
[
0.16615036,
0.38045457,
0.49639277
],
[
-0.72701647,
-0.0022179,
-0.42662076
],
[
-0.93762324,
-1.20486172,
-0.25048781
],
[
0.0609263,
-0.53567196,
-1.07096413
],
[
0.0055834,
-0.56143733,
0.74131391
],
[
-0.2970739,
1.25896708,
0.176825
],
[
-0.94969337,
0.02393663,
-0.09947835
],
[
-0.62089313,
-0.32956889,
0.05842459
],
[
-0.40391749,
0.07180237,
-0.09154363
],
[
0.01222167,
0.30527898,
0.14869283
],
[
0.31376399,
0.46466307,
-0.78103475
],
[
-0.43048067,
-0.42717727,
0.1609325
],
[
0.02666451,
0.40716725,
-0.59222597
],
[
0.16723164,
-0.44206449,
0.32929639
],
[
-0.3050019,
0.64069971,
0.35097643
],
[
0.44275348,
0.47139567,
0.16661695
],
[
-1.00588428,
-0.42610792,
0.11112719
],
[
0.75564701,
-0.17182326,
-0.66339061
],
[
-0.2820745,
0.01007508,
-0.59749126
],
[
-0.8922238,
1.04927121,
0.28451667
],
[
0.15970634,
-1.2169129,
0.1165127
],
[
0.64533323,
0.18551662,
-0.40002972
],
[
0.34770549,
-0.29174671,
-0.25732953
],
[
-0.17197197,
0.29617693,
0.25880539
],
[
-0.17818591,
0.13762795,
-0.08582098
],
[
-0.00022287,
0.31191763,
-0.08286414
],
[
-0.25792762,
0.01984428,
-0.04883722
],
[
0.72904077,
0.39191101,
0.24704059
],
[
-0.01922329,
0.80975207,
-0.16335393
],
[
-0.965988,
0.71359006,
0.40998108
],
[
0.93342087,
-1.20751459,
-1.39377134
],
[
-0.68894029,
0.29258751,
-0.36786931
],
[
0.18410047,
-0.82116491,
0.02498764
],
[
-0.52325732,
-0.56346525,
-0.009952
],
[
-0.05017002,
0.37347547,
-0.24492162
],
[
-0.26097425,
-0.29993009,
-0.49190924
],
[
-0.66108945,
0.65129386,
-1.03191156
],
[
0.71212176,
0.0006772,
0.67450673
],
[
-0.1987065,
-0.6260082,
-0.32117456
],
[
-0.06393217,
0.10231092,
0.36473064
],
[
-0.06705922,
0.48109953,
1.0386622
],
[
-0.44908939,
-0.20602562,
-0.84092736
],
[
-0.03887785,
0.51984291,
-0.21287165
],
[
-0.2331881,
-0.43636021,
-0.5188218
],
[
-0.16266068,
0.63030861,
0.03885541
],
[
0.34500861,
0.25209991,
0.49570863
],
[
0.5060677,
0.44381812,
0.12369865
],
[
0.55132482,
-0.85957701,
0.52216708
],
[
-0.39799297,
0.7303774,
-0.60146661
],
[
-0.29915931,
-0.20593858,
0.48953273
],
[
0.0589808,
-0.3039826,
-0.17445939
],
[
-0.49636022,
-0.92382765,
-0.25034256
],
[
-0.15684275,
-0.10443279,
-0.57702557
],
[
1.0033245,
0.10198174,
0.44857829
],
[
-0.34788761,
-0.30753099,
-0.4078163
],
[
-0.05439684,
0.50899936,
-0.05499041
],
[
-0.10539967,
0.49519992,
-0.56221014
],
[
-0.14563604,
-0.31320509,
-0.00340653
],
[
-0.2650285,
0.36825809,
-0.60865511
],
[
-0.90958931,
1.05592574,
-0.01931035
],
[
0.65934762,
-0.65652109,
0.54757357
],
[
-0.19169464,
0.20956899,
0.39529532
],
[
0.04956851,
-0.03736922,
0.78732826
],
[
0.5275678,
0.09093593,
0.37509006
],
[
0.50650323,
-0.19309233,
1.15289236
],
[
0.34307042,
1.02380297,
-0.14082855
],
[
0.20064202,
0.19603598,
-0.25560436
],
[
-0.32972388,
-0.18933659,
0.14857593
],
[
0.47834454,
-0.04835115,
-1.03793123
],
[
0.3421892,
-0.78313017,
-0.70005819
]
] |
[
[
0.026156391483902,
-0.0015097759626477257,
0.0015460325521184889
],
[
-0.0015097759626477257,
0.02345098605997584,
0.007798472607696162
],
[
0.0015460325521184889,
0.007798472607696162,
0.02662316750615264
]
] | true
| null | null | null | null | null | 2.747589
| 0.93948
| null |
CO_1337173951005532446583893
|
1337173951005532446583893158092901764854567712293030081399041614168957342638034623037474941730077644806481102465308656016369276402801778243761491389529591
|
2380535460314484482256120766551616484227414506015884517085388417239786443108435841889513892598974762005306057954397651475205199746869547679997528942126783
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32240892,
1.47325586,
8.68163794
],
[
1.06162993,
10.30591909,
6.49266113
],
[
1.95436015,
5.60654419,
4.08080543
],
[
2.25200219,
7.080921,
0.93736073
],
[
10.82281865,
5.2866099,
10.11639066
],
[
9.27646781,
8.53242435,
4.81509585
],
[
7.58196643,
0.29002643,
7.92687423
],
[
5.85752366,
2.39476451,
6.11717624
],
[
9.72566457,
2.50976863,
0.19805687
],
[
9.74557445,
0.54074577,
5.3683798
],
[
1.28701232,
9.98985758,
9.78101532
],
[
6.01118319,
6.45163207,
4.53156601
],
[
4.38614907,
10.42146805,
5.88399878
],
[
6.2087794,
2.82397991,
10.07499995
],
[
5.22515048,
6.43520524,
9.6540992
],
[
11.0180454,
6.04841889,
7.07689663
],
[
7.32235022,
4.95889504,
1.30484174
],
[
3.83040501,
1.05182896,
3.03351554
],
[
8.28758697,
7.95943082,
8.15478288
],
[
10.1752862,
5.99725124,
2.13489327
],
[
2.36870223,
2.11653701,
5.9704266
],
[
4.22503923,
9.69657788,
0.20882244
],
[
0.41911239,
2.76786861,
3.29597909
],
[
9.07368527,
10.69098924,
10.92929105
],
[
2.92874835,
7.62404325,
6.91272282
],
[
2.99903847,
1.1933891,
11.08198395
],
[
2.87464521,
4.17831366,
8.60172279
],
[
3.7566519,
4.22344097,
0.74949694
],
[
7.2775014,
8.220999,
0.36965822
],
[
7.43372911,
11.02293659,
2.37132049
],
[
3.5305204,
8.46674875,
3.64438171
],
[
8.61173789,
3.77126215,
4.87307732
],
[
1.02931159,
5.37952287,
8.72496667
],
[
7.77432896,
7.30754148,
5.02004561
],
[
5.92797885,
0.29922319,
6.53133376
],
[
10.69383703,
10.04020611,
5.40048118
],
[
3.86205139,
8.23636935,
1.73731213
],
[
0.2346239,
4.85201772,
3.13854807
],
[
10.10209537,
2.22850731,
4.32397759
],
[
3.64494015,
6.16784754,
8.16425665
],
[
9.94453281,
7.65800415,
6.61093043
],
[
7.84695614,
9.67578656,
7.29963334
],
[
1.39810865,
6.43505161,
5.99728523
],
[
8.224762,
8.74323172,
10.05758961
],
[
9.43844108,
0.91543906,
7.41646831
],
[
1.72043721,
8.71820825,
8.04076341
],
[
3.51667229,
6.13493066,
11.06191965
],
[
2.80792548,
0.12047063,
6.67664126
],
[
9.68847192,
4.68856459,
0.49141702
],
[
1.77964533,
3.67010852,
4.80764633
],
[
2.72003422,
3.29538916,
10.43644221
],
[
4.92027147,
1.48590043,
10.59822695
],
[
8.71091429,
0.79480925,
1.20117669
],
[
5.60981786,
3.80993739,
0.98160886
],
[
8.57363083,
9.51166646,
1.29519882
],
[
10.90757219,
9.65819336,
10.57627742
],
[
2.83791186,
5.24388344,
2.27823237
],
[
2.3322051,
8.68821803,
11.10977794
],
[
6.65839966,
4.37095909,
5.35253407
],
[
10.27705094,
7.5840002,
3.45108337
],
[
8.48989729,
10.53952821,
4.16126099
],
[
1.24537044,
0.81097086,
10.15410163
],
[
3.35879443,
10.71480928,
10.11917523
],
[
9.71002821,
6.23490852,
8.75719811
],
[
9.90726731,
4.77379408,
6.05792914
],
[
8.44935291,
6.78572512,
1.32713898
],
[
6.17237053,
9.8706604,
1.02274816
],
[
6.28205248,
5.88461817,
2.77501914
],
[
5.41321061,
8.37295967,
4.28571192
],
[
2.41460595,
9.10686296,
5.48003253
],
[
10.01597741,
0.96825959,
10.21106469
],
[
6.61690076,
6.0828741,
11.07668024
],
[
4.49059042,
8.81551324,
6.98986993
],
[
0.20360144,
10.85913689,
8.19947648
],
[
4.97213396,
4.30079416,
9.66743113
],
[
1.88030817,
1.4423919,
3.71829899
],
[
1.46690032,
2.75284302,
7.82774235
],
[
0.31127591,
6.48377661,
0.52389737
],
[
3.39196781,
11.21523669,
1.36919926
],
[
5.80026796,
0.76940829,
2.69287729
],
[
4.30500954,
1.87738798,
4.9621822
],
[
6.74832673,
6.7868276,
8.30468689
],
[
7.52787417,
11.27471117,
9.81946453
],
[
3.78704693,
6.54564865,
4.84378623
],
[
0.44631215,
0.96367723,
6.11175765
],
[
1.87164525,
7.331179,
3.03872804
],
[
8.6495497,
4.611583,
3.00087238
],
[
10.68764464,
3.31384852,
9.73280457
],
[
3.2252674,
2.40321227,
1.48492009
],
[
7.7983944,
3.16505095,
11.19676034
],
[
11.2393385,
2.49296634,
1.41457298
],
[
3.7810672,
10.48166966,
3.93999452
],
[
7.80217643,
1.9530278,
5.48931313
],
[
5.39782281,
8.31097105,
10.47856265
],
[
6.55992139,
2.21287457,
8.18218827
],
[
3.8752774,
3.27449849,
7.10704785
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4068"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6049984796789058265793093
|
6049984796789058265793093547940073139195172837701814485916633256781981161001640652409897672638234265199926251332883642615664738068111200331897957876884583
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.143554
|
[
[
-0.17061701,
-0.00647116,
0.55761433
],
[
0.7472218,
0.08369717,
1.03194995
],
[
0.40660134,
1.84529461,
0.29429725
],
[
-0.87492566,
0.22725405,
0.8604044
],
[
0.62436972,
1.02741351,
0.5800047
],
[
-0.78882736,
-0.71014713,
-0.42120726
],
[
0.67273946,
-0.73415871,
0.94585856
],
[
0.04178677,
0.09311871,
0.03113108
],
[
0.68064874,
-1.15538362,
0.41531881
],
[
0.11978319,
-0.28408933,
0.50749549
],
[
-0.04110981,
0.55570549,
2.26039641
],
[
1.22747897,
0.28444091,
-0.43181444
],
[
0.95873641,
-0.37363945,
-0.84445019
],
[
-0.66245341,
0.68066397,
0.82666529
],
[
-0.05609795,
-0.17833415,
-0.56382666
],
[
-0.31164209,
-0.84574251,
-0.4603019
],
[
-0.05865517,
-0.07239208,
0.92875315
],
[
0.68219075,
0.52812103,
-0.70443224
],
[
0.96099288,
0.79158046,
0.3855206
],
[
-0.51283748,
-0.39802314,
-1.30460207
],
[
-0.07976553,
0.45605758,
-0.19668943
],
[
-0.32147873,
0.68164024,
-0.70959305
],
[
0.1792261,
0.14666977,
3.17886339
],
[
0.44914541,
0.18614672,
-1.1380057
],
[
1.12351358,
-0.27174717,
-0.77561267
],
[
0.28151322,
0.81669227,
-0.68082084
],
[
-1.21966321,
0.82013417,
-1.63828234
],
[
-0.08141516,
-0.08170175,
0.02273189
],
[
0.91032666,
-0.93099103,
0.53587126
],
[
-0.34592528,
0.03194026,
-0.41074505
],
[
-0.54858192,
-0.33057722,
-0.74049655
],
[
0.69972381,
0.32288492,
0.43436429
],
[
0.10036219,
0.6070817,
-0.15687987
],
[
0.1722926,
0.40706068,
0.15477284
],
[
-0.11142556,
-0.8215508,
-0.23834463
],
[
-1.159817,
-0.25362481,
-0.25928691
],
[
0.64948845,
0.60016012,
0.12657054
],
[
0.92675134,
0.04128429,
-0.35979617
],
[
0.80977148,
0.46721379,
-1.1633368
],
[
0.07732825,
-0.3729598,
0.49383952
],
[
0.26048771,
0.32187384,
0.08226986
],
[
0.18879821,
0.83856789,
-0.04383517
],
[
-0.70324205,
-0.08915879,
-0.15873095
],
[
-0.33337949,
0.20041429,
0.92027986
],
[
0.32080378,
-0.30854094,
-0.17660647
],
[
-0.35339127,
-0.12975095,
-0.1305186
],
[
0.11553488,
-0.05357521,
-0.01660566
],
[
0.5032279,
-0.0899888,
0.45478403
],
[
-0.50967541,
-0.99988804,
-0.03834801
],
[
0.38739404,
-1.33591477,
1.31365113
],
[
-0.43815273,
-0.95068593,
0.72362097
],
[
0.21155383,
0.13734275,
0.08900816
],
[
-0.71444699,
0.41226296,
0.18333679
],
[
1.02201325,
0.12147565,
-0.03150071
],
[
-0.54597212,
-0.67162436,
-0.27145701
],
[
0.40794213,
0.23040179,
-0.4600198
],
[
0.36271025,
-0.43408538,
-0.40854654
],
[
0.11132754,
0.15262308,
-0.14827915
],
[
-0.44799205,
-0.3248079,
-0.09586066
],
[
-0.08163861,
0.63737031,
0.62143551
],
[
-0.10667243,
0.09787912,
0.83934186
],
[
-0.39654847,
1.09948346,
-0.22580783
],
[
0.41270534,
-0.32489992,
0.43432014
],
[
0.04732523,
0.00642371,
-0.61208932
],
[
0.1718658,
0.03286781,
-0.02484347
],
[
-0.65936897,
1.24173257,
-0.78323981
],
[
-0.31444375,
-0.70631848,
-0.6851698
],
[
-0.10515001,
-0.11642218,
-0.0955137
],
[
0.23781934,
-0.09244909,
0.76398442
],
[
-0.43410705,
0.67486785,
1.17951411
],
[
0.77767244,
-0.32084255,
-0.78106126
],
[
0.91579036,
0.33521851,
0.51386599
],
[
-0.14286183,
0.8162948,
-0.47371973
],
[
-0.14842331,
-0.62441361,
-0.46451154
],
[
0.45781726,
-0.92458665,
-0.31230504
],
[
-0.12446412,
-0.34302878,
0.3420317
],
[
-0.34526997,
-0.28939158,
0.38770319
],
[
0.06522758,
-0.52364702,
0.0082084
],
[
0.31023224,
-1.04247303,
-0.06464315
],
[
0.17908235,
0.11457986,
0.02661624
],
[
-0.1736458,
0.01933361,
0.17597879
],
[
-1.81677595,
-1.28043483,
0.49788114
],
[
-0.29577403,
-0.08676069,
-0.59372478
],
[
-0.74223533,
-0.11678341,
-0.11480677
],
[
-0.25006693,
0.14690774,
-0.30536635
],
[
-0.38537796,
0.57724875,
-0.47314995
],
[
-0.31556217,
-0.49408386,
-0.16298427
],
[
0.58439221,
0.76700662,
-0.54633911
],
[
0.02915863,
0.01621633,
-0.13851168
],
[
-1.43013271,
0.39379235,
-0.18525363
],
[
-0.70504619,
-0.11765634,
-2.14491722
],
[
-0.28516351,
-0.6436837,
0.73975348
],
[
-0.88012986,
-0.04988343,
-0.30142229
],
[
-0.83869257,
-0.1002319,
0.12609272
],
[
0.08652188,
0.37508032,
0.08336599
],
[
0.66560926,
-0.15801685,
-0.36430789
]
] |
[
[
0.022698360940906326,
-0.004017567817701613,
0.0016747441294332488
],
[
-0.004017567817701613,
0.015082422378585243,
0.0076593508173103415
],
[
0.0016747441294332488,
0.0076593508173103415,
0.02448880092908169
]
] | true
| null | null | null | null | null | 3.187288
| 0.957234
| null |
CO_8770993170653206559855715
|
8770993170653206559855715601463357473868247424957607187726034439330543482724286801969888591940479197478743787764172517065649503081390740134808597367501994
|
2641000275714298215009298794073378001876457512649777102884840974440035451854696483067391043752965407092650823518803984158300748231388547688048187033764281
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1822356,
1.60540329,
8.90525427
],
[
1.03930833,
10.42235799,
6.23705411
],
[
1.89132129,
5.57457004,
4.06488424
],
[
2.24510827,
6.9662801,
0.92420485
],
[
10.81115522,
5.29196527,
10.31049929
],
[
9.15065881,
8.63765764,
4.9666832
],
[
7.48748217,
0.20499531,
7.7684104
],
[
5.81565734,
2.51345096,
6.11959623
],
[
9.64891276,
2.574044,
0.27417469
],
[
9.68814835,
0.72283907,
5.32248164
],
[
1.39361059,
9.90531262,
9.57595373
],
[
5.90237067,
6.36291828,
4.6111322
],
[
4.43401654,
10.19118597,
6.00587484
],
[
6.25605739,
2.82504319,
9.88419683
],
[
5.24408658,
6.60947945,
9.50302564
],
[
10.93034198,
5.95934324,
7.20855576
],
[
7.282506,
5.06210793,
1.1666245
],
[
3.9007298,
0.95559224,
3.03803728
],
[
8.36243508,
7.87758025,
8.15923596
],
[
10.11313896,
6.16081642,
2.33239284
],
[
2.42488933,
2.11259342,
5.8694999
],
[
4.19790744,
9.47748656,
0.30262432
],
[
0.47224152,
2.81640576,
3.26127113
],
[
9.23344678,
10.62446438,
10.92340988
],
[
2.67557287,
7.55035744,
6.98070659
],
[
3.13726432,
1.08997443,
11.0897968
],
[
3.12300755,
4.15006796,
8.66745572
],
[
3.6892166,
4.14714697,
0.76122495
],
[
7.2479852,
8.29142293,
0.3257996
],
[
7.51158613,
11.06222011,
2.33208501
],
[
3.53871167,
8.4324201,
3.70749626
],
[
8.55181782,
3.90217625,
4.87794914
],
[
0.86879949,
5.21658704,
8.76581118
],
[
7.64155874,
7.28593376,
4.94874422
],
[
5.74552606,
0.33695592,
6.56441764
],
[
10.65625895,
10.10294123,
5.40552147
],
[
3.82224456,
8.06272506,
1.70194421
],
[
11.29932235,
4.89740277,
3.41895945
],
[
10.03957415,
2.41962222,
4.3359237
],
[
3.56651665,
6.17234401,
8.16430525
],
[
9.84038489,
7.57831311,
6.6555973
],
[
7.92470745,
9.54653202,
7.12455212
],
[
1.30352978,
6.27248558,
6.07724172
],
[
8.39226477,
8.68648642,
9.9955815
],
[
9.29401083,
0.89832272,
7.27193621
],
[
1.41056515,
8.76356804,
7.87131309
],
[
3.48258405,
5.95564516,
11.02088821
],
[
2.84473712,
0.10437814,
6.24716437
],
[
9.6205388,
4.81869513,
0.60105456
],
[
1.86133219,
3.74059407,
4.69325831
],
[
2.84535061,
3.31608044,
10.4022665
],
[
4.93207188,
1.51978757,
10.33812459
],
[
8.84430514,
0.78943293,
1.19092662
],
[
5.58529834,
3.90131815,
0.78067496
],
[
8.61129944,
9.61212774,
1.20898796
],
[
10.9821578,
9.75507869,
10.52193534
],
[
2.58615586,
5.09560194,
2.16424474
],
[
2.28617563,
8.53600732,
10.99791018
],
[
6.5923085,
4.43958138,
5.45002814
],
[
10.11000612,
7.65541773,
3.57459134
],
[
8.54548471,
10.61797017,
4.03302735
],
[
1.32173071,
0.69461048,
10.2737349
],
[
3.34114684,
10.60477736,
10.03314757
],
[
9.73481137,
6.29496749,
8.98852047
],
[
9.76526464,
4.68120457,
6.27141369
],
[
8.32248652,
6.83103528,
1.46520248
],
[
6.11775733,
9.77442402,
1.34143246
],
[
6.09528143,
5.83629276,
2.77186352
],
[
5.27592126,
8.50226123,
4.62823405
],
[
2.39213356,
8.90531726,
5.33174864
],
[
9.94966623,
1.10200222,
10.26114561
],
[
6.52871176,
6.20598598,
10.99766977
],
[
4.27496017,
8.72496089,
7.33893884
],
[
0.57763082,
11.13783841,
8.08494322
],
[
5.11814151,
4.4803638,
9.37304532
],
[
1.97042818,
1.49226254,
3.66851388
],
[
1.6092439,
2.68888634,
7.78722946
],
[
0.25276988,
6.47945393,
0.59131261
],
[
3.47277277,
11.15882481,
1.28188026
],
[
5.94240964,
0.85352975,
2.73113854
],
[
4.35492063,
2.02134522,
4.81198883
],
[
6.71079113,
7.00268376,
8.15386099
],
[
7.67821142,
11.27819852,
9.68911873
],
[
3.78682578,
6.45030107,
4.78920023
],
[
0.45350913,
1.03435301,
5.799475
],
[
1.81144342,
7.33415187,
3.04618096
],
[
8.64116946,
4.77925187,
3.08276329
],
[
10.77817387,
3.2993613,
10.0444948
],
[
3.32004091,
2.29982559,
1.48842353
],
[
7.86071814,
3.23019134,
11.05604075
],
[
11.24202994,
2.46370732,
1.55653543
],
[
3.89586263,
10.47720367,
3.87819997
],
[
7.82298235,
2.06038481,
5.44034636
],
[
5.52044651,
8.45116903,
10.43532103
],
[
6.68191131,
2.20684237,
8.0287295
],
[
3.97012364,
3.14655512,
7.10114436
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5614"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6058691008061072044003435
|
6058691008061072044003435964077350042718508758724523685346586353856917468710258846272422996329261699814757049523267634246521184884365116830420209020684089
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.979094
|
[
[
0.23286169,
-0.8753053,
-0.3031255
],
[
0.69330204,
0.25797214,
-0.41175174
],
[
1.266093,
-0.50237899,
0.72815361
],
[
-0.76220057,
-1.19794919,
-1.71999731
],
[
0.3350985,
-0.12662271,
0.46640709
],
[
0.77431963,
0.80400636,
0.3320567
],
[
0.08424564,
1.08362875,
0.35547578
],
[
0.25170312,
-0.49820949,
-0.33783608
],
[
0.28003644,
-0.67381855,
0.72590635
],
[
0.39608951,
-0.10940617,
-0.06515592
],
[
0.99430776,
1.11148801,
-0.12246613
],
[
-0.78112787,
-0.23289899,
-0.72466024
],
[
-0.70801683,
-1.45615547,
0.67599632
],
[
-0.28360418,
0.1114378,
1.35641338
],
[
-0.15246824,
-1.10418483,
1.0299968
],
[
1.52882118,
-0.06606125,
-0.27394534
],
[
0.44411018,
0.23349062,
0.05639696
],
[
0.13667698,
0.36997087,
0.54352555
],
[
0.30591685,
0.26218518,
-0.22816225
],
[
-0.42370927,
-0.57367299,
0.28808551
],
[
-1.03201213,
-0.19087357,
-0.78546142
],
[
-0.06449281,
0.39373158,
0.56502473
],
[
1.34787564,
-0.37259717,
0.66681036
],
[
1.58937593,
0.68409944,
-0.30151328
],
[
0.06233495,
0.8939232,
-0.58882106
],
[
0.81275776,
-0.33181064,
0.2252566
],
[
-0.11736036,
0.43419159,
0.36827635
],
[
0.28902085,
0.51411779,
0.92695159
],
[
-1.57296748,
-1.00176784,
0.6908079
],
[
-0.21065147,
-0.21241079,
1.78042615
],
[
0.74882927,
0.77501098,
1.28219626
],
[
-0.85705605,
-0.29139792,
-1.7499586
],
[
0.13894476,
0.34358096,
-0.23454454
],
[
0.03749361,
-0.2009485,
0.48218591
],
[
-0.01450776,
0.09906338,
0.30950284
],
[
-0.01024088,
-0.09815544,
-0.25158893
],
[
0.43005435,
1.14007512,
-0.62253861
],
[
-1.3502424,
0.09509262,
-0.50375674
],
[
-0.07364548,
-0.51408177,
0.50705461
],
[
-0.64928563,
0.04982538,
-0.23860699
],
[
-0.45421134,
0.65439369,
0.08077526
],
[
0.26268578,
-1.09795811,
0.07006904
],
[
-0.40912383,
-0.19366267,
0.46146524
],
[
0.55572376,
0.4344745,
-0.50116252
],
[
-0.04856364,
-0.60630116,
0.44981369
],
[
-0.30447754,
0.12824127,
0.51818345
],
[
0.17876845,
0.05429692,
-0.26823739
],
[
0.27491665,
0.55936858,
-0.84539853
],
[
0.27735973,
0.44182407,
0.21377021
],
[
-0.13859828,
-0.24846226,
-0.04913281
],
[
0.1213781,
-0.62561273,
0.07563419
],
[
-0.11894686,
-0.54371433,
0.16328213
],
[
0.2501556,
0.60537436,
-0.47570297
],
[
-0.18082252,
-0.11281457,
-0.46365095
],
[
0.4257765,
-0.85635775,
0.59004449
],
[
-0.7611573,
0.48912514,
-0.36656577
],
[
-0.03399088,
0.12984385,
-0.08794606
],
[
0.25023095,
-0.22963379,
0.29065589
],
[
0.30019551,
0.84760904,
0.28832288
],
[
-0.46288808,
-0.47066992,
-0.41737454
],
[
-0.20366118,
-0.10204411,
-1.11124557
],
[
-0.23291065,
0.54777369,
0.05096743
],
[
-0.29854003,
-1.28451902,
-0.06204662
],
[
-0.37828016,
0.60747469,
0.70529487
],
[
-0.11524125,
0.29217853,
0.47780212
],
[
0.43907209,
0.04944569,
-0.43446088
],
[
-0.24756031,
-0.14137542,
-0.41337617
],
[
-0.26913695,
0.13334489,
0.63426283
],
[
-0.16398164,
-0.65930201,
-0.05360296
],
[
-0.19237667,
-0.35328325,
-0.00080971
],
[
-0.24966877,
0.09266025,
-0.36791899
],
[
0.43772101,
0.69051166,
-0.14173714
],
[
-0.41612186,
0.38514937,
-0.08017097
],
[
0.22326165,
-0.34713721,
-0.16703504
],
[
-0.14201639,
0.73638487,
-0.13337436
],
[
-0.08063513,
0.21995677,
0.325132
],
[
0.15145143,
0.08532106,
0.64426829
],
[
-0.02755946,
0.23509032,
-0.34477813
],
[
-0.06587101,
-0.12723711,
-0.24963049
],
[
-0.71809573,
0.23019566,
-0.05643094
],
[
-0.25868157,
-0.25010216,
0.19840021
],
[
-0.30053705,
-0.29539682,
-0.48008907
],
[
-0.32167851,
0.21636732,
-0.46627
],
[
-0.22416139,
0.38764987,
0.71628705
],
[
0.28513062,
-0.22976646,
0.13140072
],
[
-0.15031042,
0.02645929,
-0.13549648
],
[
-0.47818429,
0.65982067,
0.38580727
],
[
0.56875349,
-0.18092224,
-1.57245649
],
[
0.26441528,
0.30796749,
-0.5993616
],
[
-0.55790328,
-0.04348528,
-0.65149908
],
[
-0.65497749,
-0.05952152,
-0.22763003
],
[
-0.59048874,
0.28494505,
-0.45068482
],
[
-0.12187711,
0.09996782,
-0.16999322
],
[
-0.01246974,
0.3945062,
-0.3248825
],
[
0.29738583,
-0.2999472,
-0.29671342
],
[
0.69822963,
-0.72967511,
0.14027252
]
] |
[
[
0.06029177273337479,
-0.003007488623566364,
-0.0031062046190107537
],
[
-0.003007488623566364,
0.04676730654862893,
0.002785682803042934
],
[
-0.0031062046190107537,
0.002785682803042934,
0.037565941518948924
]
] | true
| null | null | null | null | null | 2.230341
| 0.855814
| null |
CO_6841284680018429838661269
|
6841284680018429838661269393117770733894331272736582746749996200940888233154370307766440144982770752023454416475042874448751246154007814091949944229281384
|
8250514136436702969499293357952254923447845112098011920143782451702805040564089636545012559282660814724026850467100599369587952048714671030854551954016264
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24921628,
1.50790163,
8.41241744
],
[
1.05293053,
10.29423493,
6.46095742
],
[
1.95187706,
5.70287007,
3.97217905
],
[
2.29540978,
7.12988958,
0.96960633
],
[
11.16849345,
5.08221415,
10.19128114
],
[
9.20829156,
8.48830164,
4.70873957
],
[
7.60483513,
0.35603353,
8.38862368
],
[
5.88807187,
2.71577137,
6.43426817
],
[
9.55450043,
2.39268995,
0.05584098
],
[
9.67930507,
0.67274648,
5.42305508
],
[
1.29563105,
9.65926479,
9.75288971
],
[
5.85185039,
6.49864597,
4.33935598
],
[
4.60226615,
10.80142098,
5.99341143
],
[
5.76960691,
2.4745301,
10.28095024
],
[
5.1787886,
6.51594347,
9.70657938
],
[
10.87833164,
6.00164846,
6.92859076
],
[
7.15605008,
4.67687442,
1.26150032
],
[
4.14189222,
1.20058178,
2.99179424
],
[
8.48995213,
7.81610248,
8.43078286
],
[
10.17640839,
5.85827775,
2.10963041
],
[
2.59584682,
2.18644782,
5.96912846
],
[
4.66645304,
10.08998374,
0.01685951
],
[
0.7766379,
2.68279138,
3.13122533
],
[
9.38748144,
10.29578413,
11.18676915
],
[
3.09087706,
7.53461333,
6.63716253
],
[
2.16285868,
1.21864017,
0.21588369
],
[
2.76821608,
4.28216917,
8.52307543
],
[
3.50176317,
4.17698539,
0.43679193
],
[
7.31946039,
8.04956307,
0.57703953
],
[
7.5673512,
11.09817818,
2.3511846
],
[
3.40105774,
8.97575784,
3.28042079
],
[
8.74229635,
3.67743296,
4.80591732
],
[
0.86766824,
5.17971547,
8.28319031
],
[
7.49435093,
7.5810714,
4.60219205
],
[
6.15649522,
0.44830241,
6.86804847
],
[
10.56634741,
10.01486746,
5.57895424
],
[
3.4606727,
8.72898594,
1.26911072
],
[
0.36034578,
4.72502387,
3.12791982
],
[
10.3397173,
2.20520265,
4.1069188
],
[
3.74100409,
6.27598664,
8.15325327
],
[
9.55061791,
7.52671097,
6.5709251
],
[
8.03307075,
9.84706536,
8.14532463
],
[
1.25508655,
6.56007615,
5.79443664
],
[
8.52700656,
8.47362511,
10.41403564
],
[
9.29418666,
1.14402681,
7.42154305
],
[
1.81382704,
8.77534465,
7.70640093
],
[
3.78796916,
6.21023083,
11.26649362
],
[
2.89956807,
0.15363098,
6.82321064
],
[
9.75267864,
4.43232617,
0.38928598
],
[
2.04122088,
3.75558035,
4.76201282
],
[
1.82125368,
4.43388919,
10.45680084
],
[
3.60251324,
2.28274754,
10.64158344
],
[
9.00961009,
0.57356714,
1.25212398
],
[
5.41187905,
3.61368815,
0.84925523
],
[
8.55570952,
9.44033255,
1.43739851
],
[
11.25495118,
9.80939358,
11.23584492
],
[
2.74734818,
5.29631502,
2.04106124
],
[
1.71042517,
7.92345531,
10.47133337
],
[
6.75029478,
4.18887983,
5.39325542
],
[
10.29777326,
7.37256211,
3.55087383
],
[
8.47910578,
10.6001438,
4.24812692
],
[
0.8895558,
0.93790126,
10.06167867
],
[
2.93783997,
10.78545991,
10.4136902
],
[
9.96405147,
6.23152596,
8.8093673
],
[
10.05020523,
4.54086281,
5.96466314
],
[
8.28760124,
6.60384039,
1.58835934
],
[
6.20721592,
9.87299281,
1.35776128
],
[
6.11916933,
5.44367906,
2.75053961
],
[
5.0937448,
8.10610976,
3.47911257
],
[
2.41308643,
9.31153232,
5.14065435
],
[
9.12985889,
0.66349998,
10.02557875
],
[
6.56533204,
5.93746837,
11.13220649
],
[
4.65852417,
8.83924264,
6.59134786
],
[
0.13728074,
10.69615461,
8.29467723
],
[
4.61074133,
4.27511799,
9.68698447
],
[
2.13701676,
1.27790336,
4.00297107
],
[
1.59223326,
2.67828131,
7.7540741
],
[
0.22019719,
6.24319744,
0.67829298
],
[
3.59428958,
0.05633597,
1.44710137
],
[
6.1794132,
1.12070255,
2.62787206
],
[
4.57375295,
1.80548577,
5.11972674
],
[
6.82301011,
6.96655801,
8.5492084
],
[
6.04963433,
0.38523771,
10.26816756
],
[
3.83171244,
6.26156083,
4.96526689
],
[
0.31302338,
1.01843545,
6.26351133
],
[
1.95729575,
7.55116206,
3.00107167
],
[
8.8195418,
4.22361555,
2.82926866
],
[
10.52497404,
3.10396393,
9.78436479
],
[
2.83988059,
2.55724761,
1.88682527
],
[
7.63389294,
2.89022527,
0.01614336
],
[
0.38187113,
2.03662448,
1.25965247
],
[
4.48582193,
10.69698801,
4.01139561
],
[
8.00901902,
1.94272403,
5.41584428
],
[
5.48517071,
8.35434703,
10.65685092
],
[
6.50159289,
2.5522592,
8.42111321
],
[
3.95063818,
3.49626188,
6.98124066
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_956"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6050998967747512772249984
|
6050998967747512772249984006799949137800646133070067884229812732422961002999363394916456964359188485529555381938673744209576750903517719467746086959853085
| 2025-04-16T20:41:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.540952
|
[
[
0.08769953,
-0.46392822,
-0.5866225
],
[
0.43859202,
-0.37185946,
-0.56808769
],
[
0.28525534,
-0.37298795,
0.73617553
],
[
1.55590023,
0.52665408,
0.42506823
],
[
-0.34461647,
0.10689248,
0.28880539
],
[
-0.27949542,
-0.51695639,
-0.13472476
],
[
0.9846866,
1.10191731,
-0.64053998
],
[
-0.67963698,
-0.6544077,
-0.93079016
],
[
-1.5199157,
0.61898184,
-0.19426365
],
[
0.14989251,
0.48087479,
0.88195185
],
[
0.46610764,
-0.39129297,
0.14393087
],
[
-0.20976234,
0.67210318,
-0.64493652
],
[
-1.5556048,
-0.88504184,
-0.65220536
],
[
0.56030835,
1.24672904,
-0.14926718
],
[
0.09593138,
0.47333687,
1.04373165
],
[
1.42449124,
0.8329233,
-1.32415397
],
[
-0.19397867,
0.32207903,
0.15756427
],
[
-0.02874651,
0.2324555,
0.91298145
],
[
1.01556945,
-1.01604597,
-0.66848458
],
[
-0.29034332,
0.21357922,
0.59963605
],
[
0.09059512,
-0.1882965,
0.12858334
],
[
0.54379877,
-0.94666977,
0.25306673
],
[
0.25394359,
-0.22407224,
1.48326713
],
[
-0.65346906,
-0.84383335,
-1.02000371
],
[
-0.06659265,
-0.15842867,
0.39326823
],
[
-0.27196189,
-0.76056538,
-0.60109059
],
[
-0.67482861,
0.02965924,
-0.43471733
],
[
-0.62682744,
1.72478043,
0.91987094
],
[
-0.20731115,
-1.17981937,
-0.68345453
],
[
-0.7361642,
-0.65664591,
0.60315804
],
[
-1.0445873,
-0.77798401,
-0.77164172
],
[
-0.19337213,
-0.42254121,
-0.78232201
],
[
-0.40513387,
-0.14537325,
-0.00296279
],
[
-0.75184059,
-0.26024674,
0.43299848
],
[
1.34947104,
0.20229875,
0.96621843
],
[
-0.13070283,
1.08665458,
0.45518717
],
[
-0.25225184,
0.42488669,
0.06586916
],
[
0.55818498,
0.74459835,
0.27827007
],
[
0.37723585,
-0.50518081,
-0.50154018
],
[
-1.05108344,
0.5758026,
-0.99073157
],
[
-0.19465992,
-0.11315525,
0.39486738
],
[
-0.3422559,
0.08604389,
-0.45052793
],
[
-0.30834566,
-0.65801565,
0.36299534
],
[
0.60633186,
0.92067778,
0.17925852
],
[
-1.00062123,
0.00942605,
-0.96155484
],
[
-1.11907061,
0.97262483,
0.55197927
],
[
-0.47019921,
-0.89827285,
0.35106807
],
[
0.04686233,
0.56535279,
0.29017521
],
[
0.49664259,
-1.0304429,
-0.06453877
],
[
0.30859907,
1.27803751,
-0.14635454
],
[
-0.18506561,
-0.08875944,
0.08378981
],
[
-0.469505,
-1.02736777,
0.32758483
],
[
-0.08341596,
-0.26827725,
0.269533
],
[
0.84519043,
0.46058642,
0.0741551
],
[
0.85114269,
1.38775607,
0.78678431
],
[
-0.45319858,
0.18228414,
-0.70201873
],
[
0.70557527,
-0.1951203,
-1.38936787
],
[
-0.57667846,
-0.04263772,
-0.26056013
],
[
0.03492166,
0.39652223,
0.37758273
],
[
0.49513442,
-0.25258493,
0.03823679
],
[
-0.22801222,
0.35875453,
-0.49814789
],
[
0.14334276,
0.37863704,
0.19501257
],
[
-0.12287994,
-0.36887446,
0.34467165
],
[
0.07978774,
-0.09882491,
0.80038411
],
[
0.008077,
-0.34111648,
0.51901605
],
[
-1.8652093,
0.84131563,
-0.23763762
],
[
-0.74124875,
-0.14075676,
-0.13357093
],
[
0.23791028,
-0.32848373,
-0.91607937
],
[
1.59293955,
0.21243996,
0.68916088
],
[
-0.09210151,
0.23433873,
-0.85792873
],
[
0.33589381,
0.52727378,
0.20515494
],
[
-0.2527061,
-1.00073385,
0.60797207
],
[
-0.03134605,
-0.29106216,
-0.21123351
],
[
0.18840435,
-0.17652855,
1.71861057
],
[
0.28784314,
-1.1363623,
0.19986443
],
[
0.66342167,
-0.31041869,
-0.36879957
],
[
0.36184157,
0.12390746,
0.1176077
],
[
-0.01781987,
-0.40369616,
-0.04591253
],
[
-0.40311097,
0.01278429,
-0.3683232
],
[
1.25012618,
-0.43625979,
-0.04539939
],
[
0.00696795,
0.26625031,
-0.14278437
],
[
-0.0394916,
0.03200978,
-0.08764069
],
[
0.42681039,
-0.15572609,
0.34334245
],
[
-0.32806282,
-0.27854519,
0.44314124
],
[
-0.16369921,
-0.77496241,
-0.60924535
],
[
-0.32624259,
0.22111179,
-0.41538273
],
[
0.13278006,
-0.08215811,
-1.19533685
],
[
0.3299922,
-0.37350018,
-1.25584172
],
[
-0.37876696,
0.44933129,
0.30698341
],
[
0.81542279,
0.19221395,
0.4398584
],
[
0.2590446,
-0.01863919,
-0.02205394
],
[
0.21238608,
0.96773561,
0.54847521
],
[
-0.66318384,
-0.54582713,
0.64346121
],
[
0.32172999,
0.86764981,
0.77531322
],
[
0.04050753,
0.26781127,
-0.06189557
],
[
0.75651455,
-0.20270855,
-0.41808418
]
] |
[
[
0.03143320181819495,
-0.005717065603807368,
0.0004923353703701729
],
[
-0.005717065603807368,
0.021204124994057588,
0.006168039267147444
],
[
0.0004923353703701729,
0.006168039267147444,
0.03135297121294756
]
] | true
| null | null | null | null | null | 2.115732
| 0.972566
| null |
CO_3994857187422236191308025
|
3994857187422236191308025926312234643719399095280411897959026114389317141837461476856237168571351915635170350275579010998161655343932000160302673685500854
|
7358547109038766152482916182842952112819557288405532923300842491479691170667768510461616193932723607567169072308298621279112097962900519190375689927644948
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31713195,
1.48154705,
8.53540277
],
[
1.09831864,
10.31707451,
6.39647165
],
[
1.89902436,
5.62205888,
4.10423766
],
[
2.19608236,
6.97796699,
0.99694091
],
[
10.85551664,
5.40531697,
10.23851971
],
[
9.28231533,
8.68769947,
4.82231776
],
[
7.44423886,
0.14864224,
7.96975714
],
[
5.77907456,
2.54168873,
6.24443316
],
[
9.7647181,
2.49706752,
0.14195361
],
[
9.66696866,
0.71040138,
5.38116135
],
[
1.35592805,
9.98195987,
9.72612149
],
[
6.05981631,
6.37334657,
4.69164067
],
[
4.58376805,
10.25437111,
5.92205837
],
[
6.17211199,
2.81781935,
10.02022565
],
[
5.32386679,
6.4450854,
9.43909139
],
[
10.90800203,
6.09712112,
7.16661546
],
[
7.36858283,
5.00431499,
1.19270423
],
[
3.84873192,
0.91296911,
2.96499101
],
[
8.27394551,
7.93199994,
8.23675535
],
[
10.16573063,
6.11894014,
2.16424122
],
[
2.34944517,
2.10680912,
5.92982795
],
[
4.13465546,
9.53703264,
0.17169878
],
[
0.47258742,
2.79073413,
3.22979911
],
[
9.28318952,
10.63180593,
11.01663997
],
[
2.97063891,
7.57870465,
6.91738595
],
[
3.00173898,
1.20474391,
11.05097394
],
[
2.92356746,
4.19180444,
8.64937047
],
[
3.70351642,
4.10152231,
0.71126922
],
[
7.19499134,
8.20210709,
0.44319595
],
[
7.43431224,
11.09836194,
2.24073756
],
[
3.53068321,
8.41860915,
3.69095829
],
[
8.61770109,
3.91054709,
4.94445485
],
[
0.98166845,
5.4696405,
8.78359596
],
[
7.74792702,
7.42448499,
4.89191927
],
[
5.80135412,
0.34480243,
6.47910645
],
[
10.78393869,
10.12938418,
5.22831789
],
[
3.89722591,
8.09012796,
1.71599931
],
[
0.05005305,
4.78438098,
3.12966151
],
[
10.16157574,
2.43589826,
4.39095133
],
[
3.75997327,
6.06799284,
8.17005341
],
[
9.90580931,
7.78922222,
6.65635751
],
[
7.96298309,
9.6604817,
7.37065093
],
[
1.28317522,
6.4772057,
5.99798766
],
[
8.25695062,
8.53733831,
10.10447016
],
[
9.38263182,
0.85689859,
7.45664517
],
[
1.77738837,
8.64316742,
8.02833806
],
[
3.48143818,
5.99803354,
11.10807262
],
[
2.85113492,
0.01599415,
6.36134449
],
[
9.50098756,
4.8378125,
0.53083626
],
[
1.66612368,
3.66453574,
4.87506373
],
[
2.71558499,
3.27904266,
10.43175846
],
[
4.81303557,
1.623126,
10.45996428
],
[
8.72274766,
0.7903112,
1.08786792
],
[
5.60096065,
3.87992365,
0.83911641
],
[
8.50955905,
9.50130706,
1.19819962
],
[
11.11616905,
9.86384476,
10.94713419
],
[
2.61978888,
5.00778704,
2.267362
],
[
2.29719566,
8.62284425,
11.12307317
],
[
6.56516731,
4.34381915,
5.4278323
],
[
10.11814107,
7.69292862,
3.41791101
],
[
8.47418014,
10.6454841,
4.13746157
],
[
1.27435132,
0.77080556,
9.94883407
],
[
3.32447563,
10.70908729,
10.01075902
],
[
9.72151116,
6.32355851,
8.83211647
],
[
9.85494654,
4.88288814,
6.104814
],
[
8.45843286,
6.83607365,
1.44047358
],
[
6.11059037,
9.82202456,
1.20208543
],
[
6.16541667,
5.95556982,
2.86826191
],
[
5.15876758,
8.41400743,
4.75398776
],
[
2.43756506,
8.92199516,
5.4852192
],
[
9.94559246,
1.0185339,
10.08951005
],
[
6.77627798,
6.23698228,
10.97719172
],
[
4.44813814,
8.9252311,
7.33310185
],
[
0.21870758,
10.73073568,
8.09148524
],
[
5.02855694,
4.39614468,
9.47936251
],
[
1.78172249,
1.3846948,
3.88763669
],
[
1.46037178,
2.81834856,
7.86027776
],
[
0.23856817,
6.49281057,
0.5486334
],
[
3.47032706,
11.15361027,
1.24645388
],
[
5.80814981,
0.88915224,
2.64638024
],
[
4.30320916,
1.91170201,
4.91073335
],
[
6.71178791,
6.79988185,
8.06521813
],
[
7.51445828,
11.19749008,
9.83676034
],
[
3.76348407,
6.39144575,
4.7091616
],
[
0.39086,
1.15829219,
6.32854182
],
[
1.76731855,
7.35303892,
3.05458545
],
[
8.59183493,
4.73374774,
3.17637461
],
[
10.83168368,
3.44465441,
10.06263534
],
[
3.23143305,
2.27166712,
1.49732368
],
[
7.76882121,
3.14404619,
11.14568865
],
[
11.16608128,
2.26884006,
1.47471998
],
[
3.82800689,
10.38242177,
3.81146064
],
[
7.90670887,
2.05718116,
5.39542582
],
[
5.26678228,
8.22131566,
10.37408708
],
[
6.61976193,
2.18819371,
8.12637187
],
[
3.88510941,
3.16984278,
7.15873235
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5088"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6050594584835777950833002
|
6050594584835777950833002824250230488111986289521424370442582607131590774957590509357525437133580180814141336937215969610212096684209794616752846438444900
| 2025-04-16T16:07:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.726109
|
[
[
-0.19665883,
-0.24724311,
-0.18317772
],
[
0.13840314,
0.15199369,
1.03254036
],
[
0.01961394,
1.04864231,
-0.65463855
],
[
0.39720915,
0.88810704,
-1.16516384
],
[
-0.11617571,
-0.72960963,
-1.19954884
],
[
-0.068785,
-0.1064306,
-1.27619446
],
[
-1.73717588,
-1.07346962,
0.57122092
],
[
-0.75780479,
0.22869567,
-0.02792768
],
[
-0.77723531,
0.03935689,
-0.54973901
],
[
-0.0587851,
-0.56573278,
-0.67452407
],
[
1.57447906,
-0.14772551,
0.57829766
],
[
-0.21775481,
0.69546865,
0.25016426
],
[
0.53680333,
0.58697803,
1.13909003
],
[
-0.22227576,
-0.64102608,
-0.6926964
],
[
-0.19986631,
-0.69102585,
0.04692008
],
[
-0.97942369,
-0.29333126,
0.74244578
],
[
-0.45513095,
-0.48649264,
-0.06618835
],
[
0.35967884,
-0.09487415,
-0.47625431
],
[
0.62712283,
0.42858658,
0.04912607
],
[
0.30319779,
0.62440698,
1.07958848
],
[
1.21751316,
-0.34064355,
0.64430375
],
[
-1.26216318,
0.8778536,
-0.2181055
],
[
-0.30857273,
1.42889335,
-0.90268784
],
[
-0.16696499,
-0.02004313,
-0.04907242
],
[
-0.08325347,
-0.01739075,
1.5315187
],
[
1.50941725,
0.64778909,
1.19782193
],
[
0.46486423,
-0.69187348,
0.1502922
],
[
0.75183852,
0.05859917,
0.43227794
],
[
0.53862495,
0.74408299,
0.1584716
],
[
0.72543086,
-0.30497167,
1.33981904
],
[
0.49777639,
0.31347838,
-0.68344769
],
[
-0.47406829,
0.66299299,
1.45758095
],
[
0.36807659,
0.43997768,
-0.24509357
],
[
-0.82273902,
-0.38576838,
0.21296483
],
[
0.89227495,
0.37731781,
0.01961686
],
[
-0.38127252,
1.07633675,
-0.17801208
],
[
-0.35636149,
-0.38660495,
0.16017179
],
[
0.24441056,
-0.6292899,
0.27580229
],
[
-0.00333841,
-0.91533722,
0.67506758
],
[
-0.18905068,
-1.12785712,
0.00578698
],
[
0.18011167,
-0.24475737,
0.20378562
],
[
-0.27018857,
0.36682408,
-0.04195195
],
[
0.36074773,
-0.37353916,
-0.60574888
],
[
-0.05282999,
0.03477544,
-0.39566966
],
[
1.03897585,
0.34588377,
-0.83181416
],
[
0.04060748,
-0.1441168,
-0.59855118
],
[
0.36458659,
-0.22545081,
-0.26892945
],
[
0.09611397,
0.18367833,
-0.26144665
],
[
0.14953287,
0.48357942,
0.7693466
],
[
-0.44369505,
-0.49388378,
-0.04181851
],
[
0.06783838,
-0.23517885,
-0.55124813
],
[
-0.87514824,
-0.83219117,
0.35976838
],
[
0.12949867,
0.35089495,
-0.13672388
],
[
-0.21522248,
-0.54601197,
-0.11287869
],
[
-0.41166146,
-0.31316002,
-0.61587891
],
[
0.44896613,
0.06978197,
-0.41353062
],
[
-0.09293971,
0.28546017,
0.60747391
],
[
0.23926494,
0.05844268,
0.45242705
],
[
0.72512326,
0.32544893,
-0.98506296
],
[
-0.06040198,
-0.05034111,
0.25631225
],
[
0.14952611,
0.11692767,
0.30878146
],
[
0.2505468,
-0.3409682,
0.44137711
],
[
-0.43509049,
-0.58849012,
-0.01352272
],
[
-0.33350348,
-0.07776213,
0.09409364
],
[
0.42471452,
-0.26979389,
-0.00759171
],
[
0.66233889,
-0.77405624,
0.20425285
],
[
-0.70076599,
0.16842491,
-0.22813702
],
[
-0.0324589,
-0.34094872,
-0.12545622
],
[
-0.12728187,
0.12629097,
0.19661493
],
[
0.88751253,
-0.10220216,
-1.24191972
],
[
0.64333923,
0.07027602,
-0.59487831
],
[
-0.16511037,
1.24836604,
-1.07211306
],
[
0.69824345,
0.0442024,
-0.42071125
],
[
-0.09930497,
-0.40888278,
0.73985398
],
[
0.05930101,
1.45248182,
-0.57722119
],
[
-0.06645664,
-0.12969792,
0.44988915
],
[
-0.35381115,
0.05704825,
-0.31105656
],
[
-0.42613741,
0.09373629,
-0.50292489
],
[
0.10559215,
-0.52887983,
0.00016805
],
[
-0.4711853,
-0.28886534,
0.18057257
],
[
-0.50152015,
-0.19230699,
0.15188644
],
[
-0.25238113,
-0.03596207,
0.27744536
],
[
-0.42246832,
-0.05694457,
0.34873136
],
[
-0.92172789,
-0.1821099,
0.63736996
],
[
-0.27662755,
0.57195997,
-0.53080191
],
[
0.19611803,
0.18933487,
0.37155702
],
[
0.3546458,
0.44208747,
-0.94704863
],
[
-0.16113332,
0.2569967,
0.68605088
],
[
-0.25422497,
0.14166192,
-0.34885439
],
[
-0.42992804,
0.30860319,
0.65266594
],
[
0.44051331,
-0.33710955,
0.41215269
],
[
-0.86324787,
-0.47355411,
-1.07206146
],
[
0.97889866,
-0.2836851,
0.02424743
],
[
-0.21054822,
-0.58205509,
-0.08389879
],
[
-0.47839761,
0.40558952,
0.78004681
],
[
-0.66432794,
-0.19190079,
-0.10127772
]
] |
[
[
0.028613817655826827,
-0.005318446280751022,
0.0002853687939671127
],
[
-0.005318446280751022,
0.03132108861689864,
0.0072948322851972055
],
[
0.0002853687939671127,
0.0072948322851972055,
0.030870998245688546
]
] | true
| null | null | null | null | null | 2.120474
| 0.887356
| null |
CO_4760885816640103305896081
|
4760885816640103305896081552235826729050666369873872733258209344339537336372951774236278180220802398104140777694524426636429583568411190300326088358077022
|
10950553849564257222741545185394730675947582641789666369318790106095961369207297638969377179929389279216616352785463070893585810238951055523697819855677143
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25683144,
1.573531,
8.52821281
],
[
0.94051227,
10.36184663,
6.39908527
],
[
2.05652959,
5.51327343,
4.0156545
],
[
2.31972051,
6.98263159,
1.13552806
],
[
11.02762601,
5.29213668,
10.2533476
],
[
9.28100178,
8.53197536,
4.77729582
],
[
7.54290055,
0.51719922,
8.00319688
],
[
5.83435291,
2.62720906,
6.21422925
],
[
9.80173367,
2.38156399,
0.09171226
],
[
9.59266629,
0.71835767,
5.41272061
],
[
1.224659,
9.98935161,
9.75923324
],
[
6.09526738,
6.3475119,
4.39837569
],
[
4.3670411,
10.54970328,
6.07893991
],
[
6.27822728,
2.73275912,
10.09867339
],
[
5.22656305,
6.52157641,
9.62909001
],
[
10.90716376,
6.03291757,
7.01542237
],
[
7.43839304,
4.89152681,
1.15498022
],
[
3.96696191,
1.05981403,
2.98807599
],
[
8.36200275,
7.94451762,
8.32560101
],
[
10.21639683,
5.96330349,
2.06750657
],
[
2.40261237,
2.1373417,
5.96080872
],
[
4.1788738,
9.56609702,
0.24533815
],
[
0.56889121,
2.64591981,
3.31233013
],
[
9.24995213,
10.44605352,
11.10470921
],
[
2.71106937,
7.61995396,
6.89864925
],
[
2.7904629,
1.22367231,
11.06407102
],
[
2.86109393,
4.2760861,
8.60898413
],
[
3.79413844,
4.11900811,
0.49355082
],
[
7.18283926,
8.08384142,
0.49620126
],
[
7.38181031,
11.06336439,
2.2502784
],
[
3.54752232,
8.43564596,
3.83306191
],
[
8.59035166,
3.76599278,
4.73397694
],
[
0.91863944,
5.23686988,
8.5550413
],
[
7.82030892,
7.26157896,
4.82666422
],
[
5.77753453,
0.383184,
6.82766871
],
[
10.55139908,
10.0720145,
5.45822768
],
[
3.77137579,
8.39480973,
1.8293364
],
[
0.22531452,
4.81999452,
3.14053912
],
[
10.10822488,
2.36490276,
4.21407709
],
[
3.59760913,
6.37297213,
8.26837284
],
[
9.7618958,
7.69810147,
6.65575251
],
[
8.05573643,
9.81218235,
7.76045841
],
[
1.22937776,
6.39647097,
5.97708351
],
[
8.32829801,
8.70701828,
10.27755669
],
[
9.3326881,
1.12776471,
7.39646848
],
[
1.51668509,
8.7552995,
8.06088571
],
[
3.65250466,
6.13004853,
11.19799844
],
[
2.71635359,
0.14804732,
6.65568465
],
[
9.73756865,
4.65516054,
0.36830717
],
[
1.85002156,
3.70558259,
4.83922586
],
[
2.33370661,
3.58892605,
10.49335757
],
[
4.52957631,
1.97316132,
10.52467313
],
[
8.73215708,
0.71790098,
1.13052935
],
[
5.77173573,
3.8268174,
0.74723647
],
[
8.58720805,
9.50308421,
1.43885629
],
[
11.02677844,
9.73814215,
10.99586701
],
[
2.84254225,
5.11599014,
2.09020204
],
[
2.29029925,
8.5731423,
11.00865603
],
[
6.54386413,
4.37814145,
5.43689458
],
[
10.22516228,
7.49765475,
3.41418064
],
[
8.4204809,
10.66551656,
4.09465444
],
[
1.09455746,
0.87036558,
10.03236436
],
[
3.24308278,
10.803053,
10.11207127
],
[
9.98965784,
6.4549378,
8.96551887
],
[
9.71749914,
4.78068959,
6.04342743
],
[
8.44658113,
6.80001463,
1.37039056
],
[
6.12794792,
9.7460282,
1.2424541
],
[
6.25656495,
5.81867882,
2.59079395
],
[
5.46488027,
8.22194174,
4.07695667
],
[
2.12150038,
9.00638638,
5.44645151
],
[
9.79723323,
0.84736659,
10.11097978
],
[
6.65068469,
6.08464989,
11.09290813
],
[
4.25291547,
8.84051438,
7.00982308
],
[
0.16162817,
10.85066272,
8.16884341
],
[
4.81619232,
4.29689339,
9.64737658
],
[
1.93653594,
1.30584203,
3.84451891
],
[
1.6448316,
2.66366143,
7.85078541
],
[
0.42796122,
6.29454081,
0.62112758
],
[
3.40866847,
11.26910134,
1.29235499
],
[
5.94621172,
1.0594048,
2.5668
],
[
4.34894633,
1.90587296,
4.92132421
],
[
6.7302101,
6.9231357,
8.29709518
],
[
7.10005208,
0.73685112,
9.84999269
],
[
3.83596295,
6.44957779,
4.70592248
],
[
0.33022662,
1.06151595,
6.15165693
],
[
1.80776222,
7.32433029,
3.08850963
],
[
8.6583565,
4.50860622,
2.94118581
],
[
10.73062783,
3.25512337,
9.66972911
],
[
3.2295238,
2.43944848,
1.62396223
],
[
7.98094179,
3.15586268,
11.04930771
],
[
11.24389864,
2.400449,
1.478317
],
[
4.15850304,
10.53541864,
4.13958858
],
[
7.7115893,
1.99379991,
5.33089224
],
[
5.43548213,
8.368188,
10.50950512
],
[
6.80047405,
2.53927135,
7.99159055
],
[
4.00161379,
3.34972433,
7.0671838
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3507"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6044974886328821802664524
|
6044974886328821802664524064977347985021987696702743801861167115320737262190715838942066371430981352421736230561902520925418998117487564481904409970992276
| 2025-04-16T17:42:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.425936
|
[
[
0.03023328,
-1.11318627,
0.60278706
],
[
0.3501477,
0.32544832,
0.5099581
],
[
0.51399563,
-1.15097471,
-0.24450657
],
[
-0.06316871,
-0.65159077,
0.7412474
],
[
-1.15745046,
-1.41189785,
0.31882247
],
[
0.04884357,
1.50057656,
-0.03296521
],
[
-0.06591531,
-1.54789498,
1.12656908
],
[
-0.89565129,
0.70670618,
-0.70504719
],
[
0.77705942,
-0.28793178,
-0.28352773
],
[
0.08342572,
0.49890936,
-0.25061637
],
[
-0.6951429,
0.19893321,
0.57321885
],
[
-0.03133435,
-1.27139288,
-0.29866645
],
[
-1.13436258,
0.57063078,
-0.93998177
],
[
-0.54837403,
-0.89754868,
-0.27100643
],
[
-1.11435268,
0.06450199,
0.65423014
],
[
0.63173898,
-0.45352823,
-0.51084187
],
[
-0.3282081,
-0.53973251,
0.9041398
],
[
0.25341917,
1.1394791,
1.11942352
],
[
0.62316731,
1.36700669,
0.2796497
],
[
-0.0903057,
-0.81388511,
0.54974784
],
[
0.59758587,
-0.32667694,
-0.03261352
],
[
0.56815151,
0.38108699,
-0.31776657
],
[
0.75526868,
-0.06149484,
-0.7670451
],
[
-0.06337785,
0.12815498,
-0.18076362
],
[
-0.55650313,
-1.43588396,
-0.19508213
],
[
-0.62593175,
0.14253374,
-0.46375444
],
[
0.24813432,
0.48604447,
0.10182247
],
[
-1.40669341,
0.07224845,
0.28495652
],
[
-0.37169004,
0.6183371,
-0.29543948
],
[
0.02502205,
-0.37234749,
-1.71460533
],
[
-0.24715792,
-1.19645955,
0.52661399
],
[
-0.36301499,
0.54727667,
0.17352989
],
[
-0.38198021,
0.65459032,
-0.65897286
],
[
-0.25949125,
0.13077047,
-0.33151984
],
[
1.35769513,
0.43200654,
0.86093882
],
[
-0.15495224,
0.80119731,
-0.10038347
],
[
-0.5682835,
-0.1811571,
0.56211468
],
[
-0.36752702,
1.13514027,
0.00365906
],
[
-0.41760676,
0.09037248,
0.0243753
],
[
-0.06183164,
-0.08466442,
0.5558159
],
[
0.86377585,
-1.17092095,
1.81800982
],
[
0.10138636,
0.4111013,
-0.25269056
],
[
-0.32844724,
-0.15942925,
0.19972906
],
[
-0.3401968,
-0.34788806,
-0.92253074
],
[
-0.87329838,
0.4045537,
-0.43241522
],
[
0.06623691,
0.1708496,
0.0806446
],
[
-0.62433762,
1.01962721,
0.19781059
],
[
-0.01138697,
0.50638236,
0.06356799
],
[
-0.0676562,
-0.68136755,
-0.20348525
],
[
-0.29364131,
-0.68076308,
-0.18274178
],
[
-0.74417111,
0.20562813,
-0.67907763
],
[
-0.10932198,
0.19736897,
0.23563269
],
[
-0.74777934,
0.25718449,
-0.60595937
],
[
0.48931565,
0.29058337,
0.31391193
],
[
0.04655493,
-0.00916182,
1.41695128
],
[
0.86874236,
-0.02263891,
-0.75777442
],
[
-0.46889265,
-0.11118768,
0.40884002
],
[
-0.07066501,
-0.38280003,
-0.03505586
],
[
0.44558612,
-0.90358883,
-0.47024292
],
[
0.42845498,
-0.95157265,
-0.94762963
],
[
0.2563726,
0.03822088,
0.2637397
],
[
1.06624166,
-0.61943419,
0.60314594
],
[
-0.51542577,
-0.71097461,
-0.51131294
],
[
-0.24706008,
0.77772912,
-1.16574575
],
[
0.73990905,
0.56356106,
0.42498368
],
[
-0.58498283,
0.24495135,
-0.04748043
],
[
-0.08619413,
-0.27839542,
-0.27242816
],
[
0.05539001,
0.15673427,
-0.7195024
],
[
-0.10232329,
1.09964989,
0.13360596
],
[
0.17435453,
0.27250589,
-0.23253826
],
[
-0.81353226,
0.46042584,
0.85930538
],
[
0.16982106,
-0.30674816,
0.87744393
],
[
0.95808754,
-0.00800177,
0.29361345
],
[
0.54482153,
0.1112534,
0.0551894
],
[
0.86606291,
0.00123389,
-0.41781165
],
[
-0.27044921,
0.89254097,
0.83560636
],
[
0.57473833,
-0.67446625,
-0.81682959
],
[
0.29763893,
0.28874368,
0.40703375
],
[
-0.20506229,
-0.36335902,
-0.40973227
],
[
0.39505157,
0.10865836,
-0.15727638
],
[
-0.10763578,
0.64623247,
0.5589758
],
[
0.36988303,
0.00366285,
-0.95972097
],
[
0.38599783,
0.63658346,
-0.00470451
],
[
-0.72411647,
0.19095422,
0.05759009
],
[
0.33567381,
0.34598479,
-0.71518451
],
[
0.75121768,
0.53095804,
-0.24409192
],
[
0.71861128,
0.27455585,
-0.4243876
],
[
0.22371287,
0.66086533,
-0.0658943
],
[
0.10834112,
0.34069764,
0.46948139
],
[
1.27350534,
-0.05905571,
-0.34998022
],
[
0.00408584,
0.47799846,
-0.0616471
],
[
0.08608716,
-0.76812428,
-0.09468463
],
[
-0.17258295,
-0.83540376,
0.39473503
],
[
0.54026816,
-0.26924772,
0.24202283
],
[
0.53053777,
-0.57851811,
-0.64540628
],
[
-1.04866247,
0.02237005,
0.76379554
]
] |
[
[
0.04303126418457847,
0.0007700407707759258,
0.00023677363973179257
],
[
0.0007700407707759258,
0.0458717892558578,
0.006310676163125798
],
[
0.00023677363973179257,
0.006310676163125798,
0.03968168434404857
]
] | true
| null | null | null | null | null | 2.328588
| 0.960454
| null |
CO_9211428948962920145462247
|
9211428948962920145462247366759601486560889679192805902614729155516564603637339173965501019753046128691734988759653487336800277156699111159606591924065122
|
2873139529651073656005845281423914484200154402531502575232212146546527095883550863116463808277226207789685907231843177448037965964380612780420993827860956
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.281053,
1.60949927,
8.28866724
],
[
1.01940107,
10.26250289,
6.32591631
],
[
1.93233947,
5.73075017,
3.95730811
],
[
2.29493541,
7.30574495,
0.70442334
],
[
0.03580716,
5.1241992,
10.18970747
],
[
9.10991797,
8.39308163,
4.81244892
],
[
7.8539578,
0.50947564,
8.26162995
],
[
5.89888762,
2.5686116,
6.58811316
],
[
9.63795708,
2.40392626,
0.07925316
],
[
9.74078952,
0.55247888,
5.21315521
],
[
1.31348687,
10.0365921,
9.62097918
],
[
5.810263,
6.45147187,
4.53031829
],
[
4.64788617,
10.72152498,
6.08163589
],
[
5.85953159,
2.44489913,
10.52254702
],
[
5.20445672,
6.44905527,
9.68125103
],
[
10.75228732,
6.0212223,
6.97726682
],
[
7.30460191,
4.73872504,
1.31284403
],
[
4.10800859,
0.86141161,
3.09870838
],
[
8.44904225,
7.72875742,
8.60472909
],
[
10.2683801,
5.84202834,
2.02304012
],
[
2.46741729,
2.13891163,
5.88621971
],
[
4.67966047,
10.14601267,
0.09735064
],
[
0.80458405,
2.54222927,
2.93867337
],
[
9.27645081,
10.3475109,
11.08130485
],
[
2.89708928,
7.71897515,
6.66424877
],
[
2.34747711,
1.28201247,
0.06966802
],
[
2.83948667,
4.29548943,
8.53895413
],
[
3.6110845,
4.26039434,
0.55344268
],
[
7.19034645,
8.00226616,
0.71410433
],
[
7.55735321,
11.07772109,
2.47225195
],
[
3.5547227,
8.57135291,
3.34886714
],
[
8.16927949,
4.07155859,
4.69355673
],
[
0.92598076,
5.25377471,
8.35692824
],
[
7.31461893,
7.5820309,
5.05381357
],
[
6.17291865,
0.38050841,
6.86743611
],
[
10.58154713,
9.91624337,
5.36891308
],
[
3.49837337,
8.85829679,
1.36067343
],
[
0.38046276,
4.56402178,
3.00198313
],
[
10.67433197,
1.59148732,
3.88316424
],
[
3.63102508,
6.21276185,
7.98376069
],
[
9.46912422,
7.7035281,
6.65232668
],
[
8.07861249,
9.85005364,
8.45981722
],
[
1.08057237,
6.46886726,
5.82240137
],
[
8.51536975,
8.38866843,
10.56195947
],
[
9.43930767,
1.01410189,
7.21490223
],
[
1.68561799,
8.8776411,
7.77329978
],
[
3.75793509,
6.22540801,
11.18736599
],
[
2.87231279,
0.01245095,
6.65867633
],
[
9.89745558,
4.53377924,
0.39275169
],
[
2.19325371,
3.8414477,
4.85788847
],
[
1.97410745,
4.25261116,
10.49863578
],
[
3.80590962,
2.25372508,
10.57776895
],
[
8.97541093,
0.5954104,
1.22236363
],
[
5.460037,
3.69103998,
0.92418469
],
[
8.52336852,
9.4337801,
1.38021702
],
[
11.11865011,
10.01809094,
11.07076361
],
[
3.01592188,
5.34715378,
2.15348755
],
[
1.86705565,
8.33201263,
10.45847275
],
[
6.45374945,
4.44122202,
5.93160793
],
[
10.03244593,
7.20975306,
3.66377768
],
[
8.3616683,
10.50714303,
4.22565521
],
[
0.91646439,
1.02207393,
9.90301295
],
[
3.03276416,
10.88931462,
10.36745838
],
[
9.95987427,
6.2417493,
9.02745798
],
[
9.59155158,
4.77346462,
5.94826985
],
[
8.39676691,
6.55930993,
1.55040716
],
[
6.14985939,
9.82227789,
1.53765734
],
[
6.58468881,
5.00478777,
3.40164483
],
[
5.25374004,
7.45520813,
2.95567597
],
[
2.21097641,
8.99732398,
5.1443956
],
[
9.21057061,
0.76567373,
9.83625244
],
[
6.58700649,
6.09336152,
11.18236524
],
[
4.49297699,
8.85326296,
6.62956799
],
[
0.05139492,
10.73719273,
8.13347924
],
[
4.60139853,
4.41040348,
9.74320011
],
[
2.18108373,
1.20841457,
3.85530907
],
[
1.53697212,
2.82863024,
7.76158695
],
[
0.33099726,
6.35164527,
0.50598127
],
[
3.56550334,
0.17060979,
1.36788299
],
[
6.0657616,
1.00456626,
2.76930157
],
[
4.54145104,
1.51045134,
5.14664893
],
[
6.79344281,
6.82733029,
8.57597797
],
[
5.85563502,
0.40330914,
10.66060384
],
[
3.74048055,
6.67846577,
4.87447051
],
[
0.46552684,
0.99557366,
6.22903732
],
[
1.77331449,
7.47643246,
2.8565637
],
[
8.8429917,
4.24429414,
2.7638448
],
[
10.51908788,
3.08026149,
9.64753429
],
[
2.60632631,
2.62399282,
1.6129464
],
[
7.62211236,
3.00373468,
0.16664263
],
[
0.06420207,
1.98058013,
1.14034878
],
[
4.31316308,
10.40667562,
4.03776254
],
[
8.07319266,
2.19903654,
5.11793226
],
[
5.36927665,
8.43903701,
10.56035181
],
[
6.59410333,
2.38349682,
8.58280901
],
[
4.07930845,
3.16621189,
7.06448363
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_92"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6069014138183251799474398
|
6069014138183251799474398568045734928809468798868872863264049341583181791650725950560240981256886686611536545287412789609960417390842607939391466028063495
| 2025-04-16T19:03:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.988896
|
[
[
-0.08382717,
0.27726564,
-0.26153775
],
[
0.44938678,
0.79565564,
-1.10637082
],
[
0.74508968,
1.79566757,
-0.87993155
],
[
0.46478355,
0.87966444,
1.65870125
],
[
-1.4656309,
0.02246752,
-1.2002904
],
[
0.27626643,
0.61311012,
0.25465414
],
[
0.03848302,
-0.69388861,
-1.20670699
],
[
-0.2349721,
0.21898787,
-0.54754509
],
[
-1.99237787,
0.337883,
-0.22107603
],
[
0.69830404,
0.83424735,
-0.13132963
],
[
-0.45416574,
0.1378586,
-0.38027656
],
[
0.68204782,
-0.29633766,
0.4152824
],
[
1.30044562,
1.03220468,
0.5944131
],
[
-0.77723565,
-1.00411154,
-0.0172629
],
[
0.23549186,
0.83290545,
-0.57379598
],
[
-0.78005593,
-1.32927635,
1.57621043
],
[
0.40996643,
-0.1275036,
0.13606231
],
[
-0.72000635,
0.6556153,
-0.11278105
],
[
0.16006695,
-0.43933038,
0.35861074
],
[
-1.56842818,
0.03544583,
-0.03926546
],
[
-1.38636774,
-0.53122093,
0.29411727
],
[
-0.04590403,
-0.39287505,
-0.48077231
],
[
-0.02801224,
-0.47257263,
-0.48612964
],
[
0.9922851,
0.0706538,
-0.87039839
],
[
0.30162036,
-0.61287526,
-0.33133768
],
[
-0.04305607,
-0.12218662,
-0.66457754
],
[
0.90041126,
-0.1241788,
0.286426
],
[
-0.04601883,
-0.47438795,
0.01244913
],
[
1.17502628,
0.21987198,
-0.27635358
],
[
1.00193393,
-0.0175779,
1.86028156
],
[
-0.07962943,
-0.86254127,
-0.19341238
],
[
0.04236538,
1.70087339,
0.20692366
],
[
-0.41046314,
0.34146668,
0.20716729
],
[
-0.17042293,
-0.43519085,
0.18144585
],
[
-0.96026813,
-0.2469102,
-0.00329329
],
[
-0.70307174,
0.41545376,
0.12729431
],
[
0.20297063,
0.01926748,
-1.23126859
],
[
0.36159678,
-0.37530993,
-0.03469425
],
[
0.54512756,
-0.75378859,
-0.34778252
],
[
-0.37090973,
-0.31262743,
-0.34804178
],
[
-0.03285049,
0.39151228,
-0.79894905
],
[
-0.01502876,
1.35178027,
-0.17133995
],
[
0.30335263,
0.33181539,
0.72737941
],
[
0.11571712,
-0.14453844,
0.5765259
],
[
0.5560642,
-0.36537228,
-0.43885552
],
[
-0.89716559,
0.44550923,
0.92685147
],
[
-0.96143423,
-0.07063182,
0.49384297
],
[
-0.80005776,
0.2810638,
-0.35949471
],
[
0.31512139,
1.10557495,
0.0218948
],
[
-0.02747517,
-1.65100769,
0.71494893
],
[
-0.2238499,
0.57519894,
-0.22210149
],
[
-0.06136731,
0.65512999,
0.13402666
],
[
0.64509696,
-0.25548593,
-0.14808229
],
[
0.58001297,
0.09476695,
0.17484232
],
[
-0.7571281,
-0.67317022,
0.31063522
],
[
0.17727487,
0.11193051,
-0.32844843
],
[
-0.07959153,
-0.1025733,
-0.83011662
],
[
-0.29485637,
-1.16152851,
0.69001792
],
[
0.59472254,
-0.02476535,
-0.22387139
],
[
-0.10549971,
-0.15490386,
0.00760706
],
[
0.72845596,
-0.31770617,
-0.1616366
],
[
1.67083561,
0.10789252,
0.05704507
],
[
-0.27957256,
0.17294197,
0.19938679
],
[
0.36999002,
0.33865171,
-0.34898139
],
[
0.44603051,
0.302839,
0.12691143
],
[
0.2328644,
0.41646437,
-0.54165121
],
[
-0.54673534,
-0.45591517,
0.07163947
],
[
-0.51166814,
-0.0457521,
0.03159248
],
[
-0.81078116,
-0.05538299,
-0.25314115
],
[
1.08654521,
-0.6835719,
-0.19461087
],
[
0.44134961,
-0.36042654,
-0.16620921
],
[
0.08750299,
0.08097857,
0.2852147
],
[
-0.24345916,
-0.13689314,
0.20587705
],
[
-0.35570977,
0.13791182,
-0.33527796
],
[
-0.16625156,
0.82379587,
-0.1794485
],
[
0.95976414,
0.03549624,
-0.04663652
],
[
0.31727884,
-0.32603728,
0.25857666
],
[
1.2410227,
1.0587276,
0.51113142
],
[
-0.11260811,
0.57284241,
1.01331677
],
[
-0.49755793,
0.70971861,
0.30140213
],
[
0.36356033,
-0.2180768,
-0.25561778
],
[
-0.86326341,
0.01568802,
0.14693491
],
[
-0.19841464,
-0.38990703,
1.66622944
],
[
-0.546806,
0.12461834,
-0.08739823
],
[
-0.17500456,
-0.8794677,
0.48482843
],
[
-0.41466195,
0.27836438,
-1.33929403
],
[
-0.45619817,
-0.43579257,
0.09295471
],
[
0.42049568,
-1.25817443,
-0.53115688
],
[
0.1532298,
-0.77787177,
0.60524721
],
[
0.28668428,
0.22955332,
0.09604436
],
[
1.20728055,
-0.05740746,
1.57107224
],
[
-0.37653256,
0.13008008,
-0.80685883
],
[
-1.02177492,
-0.5220141,
0.6732167
],
[
0.17339207,
-1.23845265,
-0.26662994
],
[
-0.03082942,
0.41772435,
-0.56864581
],
[
-0.28228494,
-0.08424092,
0.08591205
]
] |
[
[
0.022649603008113004,
-0.006222322832935948,
0.005556417185487868
],
[
-0.006222322832935948,
0.017765088255867777,
0.004098120597167062
],
[
0.005556417185487868,
0.004098120597167062,
0.01799239254633867
]
] | true
| null | null | null | null | null | 2.204519
| 0.981805
| null |
CO_1349851907843143707970448
|
1349851907843143707970448429084323916359812822590883705805160522753575792766867760236867789790566508889754192951411971392461129861835068451769586243847949
|
8834165617096669253250089945047683922713526596402996623895788223201473385860107139906907778995509749838559613507622429135547583847408216400721529903246370
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07360198,
1.59717203,
8.9170659
],
[
1.03388193,
10.42382777,
6.50741764
],
[
1.97921492,
5.58582595,
4.16647723
],
[
2.33076399,
7.01247521,
0.99844865
],
[
11.05513823,
5.35750944,
10.26855525
],
[
9.15461282,
8.58590731,
4.84892158
],
[
7.50074953,
0.15107537,
7.7787655
],
[
5.86008799,
2.50949343,
6.18784216
],
[
9.77172316,
2.58735056,
0.20112004
],
[
9.64685304,
0.5790861,
5.30598128
],
[
1.35024979,
10.00207141,
9.86305453
],
[
5.89210723,
6.53721595,
4.54009082
],
[
4.50648862,
10.23843609,
5.94034426
],
[
6.30078113,
2.78221272,
10.02814263
],
[
5.27631043,
6.33582661,
9.57399009
],
[
10.88817679,
5.99595888,
6.95574634
],
[
7.36009632,
5.01406406,
1.26526626
],
[
3.93487344,
0.96087079,
2.94758146
],
[
8.33297281,
7.80694673,
8.22702055
],
[
10.2443244,
6.08836485,
2.18778086
],
[
2.56678482,
2.07168332,
5.82823881
],
[
4.19005312,
9.59570952,
0.22003099
],
[
0.43710292,
2.82580714,
3.43203749
],
[
9.0471254,
10.64739381,
10.85781813
],
[
2.82092977,
7.59847789,
7.00792946
],
[
3.09258091,
1.2601538,
11.07990837
],
[
2.77203901,
4.12694888,
8.49601661
],
[
3.77769915,
4.24106703,
0.71201675
],
[
7.17063122,
8.14377463,
0.3435138
],
[
7.39969809,
11.01195894,
2.12706421
],
[
3.35542944,
8.56632984,
3.8103934
],
[
8.50544223,
3.78609638,
4.77309448
],
[
1.03326708,
5.3168308,
8.56809034
],
[
7.60901347,
7.41349725,
4.94622407
],
[
5.96595471,
0.26099355,
6.4029985
],
[
10.63638964,
10.01378016,
5.5126562
],
[
3.74350339,
8.33702244,
1.86856973
],
[
0.19266185,
4.91147577,
3.24658622
],
[
10.04518126,
2.44482436,
4.37377946
],
[
3.63920773,
6.14032092,
8.22525597
],
[
9.80629654,
7.60664004,
6.7079882
],
[
7.85907468,
9.44005701,
7.27093343
],
[
1.17982898,
6.38426157,
5.8832704
],
[
8.23933169,
8.68901993,
10.03693402
],
[
9.25873174,
0.88023056,
7.22162235
],
[
1.67363042,
8.80900826,
8.03061621
],
[
3.65731179,
6.09552422,
11.0796828
],
[
2.98999839,
0.10165259,
6.60953712
],
[
9.71897243,
4.68339378,
0.5043736
],
[
1.83668373,
3.78824254,
4.87057632
],
[
2.77816728,
3.27093365,
10.34261517
],
[
5.00639067,
1.42866128,
10.54838667
],
[
8.47524795,
0.8716985,
0.9822986
],
[
5.62257403,
3.92363917,
0.97359988
],
[
8.59887466,
9.59632087,
1.14516384
],
[
10.88366536,
9.84778592,
10.68633438
],
[
2.91233058,
5.24847429,
2.24507225
],
[
2.31416438,
8.64805545,
11.06202943
],
[
6.44934882,
4.3625989,
5.38909713
],
[
10.1534921,
7.59060657,
3.52520379
],
[
8.3817335,
10.6179176,
4.08737691
],
[
1.07268111,
0.85755208,
10.43587924
],
[
3.30099865,
10.74096944,
10.04868922
],
[
9.85178559,
6.22741379,
8.94860895
],
[
9.6761601,
4.69066497,
6.10398649
],
[
8.39978476,
6.83840618,
1.44975951
],
[
6.11429627,
9.79776901,
1.10335202
],
[
6.22517281,
5.99533179,
2.74480153
],
[
5.26537402,
8.57215198,
4.59110518
],
[
2.1796144,
9.06034257,
5.48304324
],
[
9.77094154,
1.19272983,
10.04868141
],
[
6.67784491,
6.16307293,
11.052677
],
[
4.40520028,
8.72668468,
7.17508973
],
[
0.45500157,
11.03889789,
8.29704612
],
[
5.09718071,
4.25856167,
9.55332477
],
[
1.91813074,
1.50728417,
3.72228767
],
[
1.46534965,
2.72922883,
7.72620884
],
[
0.37355196,
6.30522809,
0.60348463
],
[
3.43188091,
11.18712728,
1.23383593
],
[
5.86048951,
0.75606015,
2.60650442
],
[
4.3614818,
1.97381651,
4.8234992
],
[
6.80427817,
6.63864919,
8.27029535
],
[
7.53469059,
11.24226617,
9.61486768
],
[
3.75502396,
6.55811965,
4.93197501
],
[
0.4804295,
1.01644575,
5.77450139
],
[
1.78296172,
7.3751244,
3.17448008
],
[
8.75567587,
4.69520801,
2.96727335
],
[
10.9530183,
3.4293312,
10.00831886
],
[
3.25482291,
2.43689254,
1.4509891
],
[
7.80045094,
3.25829814,
11.22409855
],
[
11.04470326,
2.3969425,
1.61516551
],
[
3.78616164,
10.57230528,
4.04727313
],
[
7.77154359,
2.01819289,
5.23439676
],
[
5.35237919,
8.33870375,
10.47265904
],
[
6.67185124,
2.15511538,
8.11424529
],
[
3.9773647,
3.19474729,
7.04211264
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5794"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6071401945889495204823507
|
6071401945889495204823507774550961673895569127446877597020276002380693314027786201306256811651842961112277958512236130161688381577979530466565077947104451
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.528034
|
[
[
-0.96029779,
-0.43501428,
-0.64100903
],
[
-1.21904863,
-2.17044387,
1.25473438
],
[
-0.90896023,
0.17255571,
0.25824722
],
[
-0.3252912,
0.85482057,
-0.26902673
],
[
-0.46776531,
1.39780074,
-0.60351908
],
[
0.18478498,
0.93267478,
-0.4713055
],
[
-0.20258929,
0.25708973,
0.55735024
],
[
-0.82530009,
-0.01975092,
-1.026412
],
[
0.31871761,
-1.05982575,
0.53246963
],
[
0.16370323,
-0.40081283,
0.5567485
],
[
-0.44105503,
-1.18659771,
-0.80736421
],
[
0.04363906,
-0.01003911,
-0.27701353
],
[
-0.50232813,
-0.95670609,
-1.20594453
],
[
-0.43828235,
0.88675345,
-0.15438408
],
[
-0.55492898,
-0.72320419,
-0.31701726
],
[
0.09617347,
-0.66944377,
-0.20553732
],
[
-0.88460863,
-0.65020402,
0.03186435
],
[
0.9747926,
-0.02309243,
0.29920367
],
[
1.55427558,
1.03542832,
-0.47810232
],
[
1.11855448,
-0.70231472,
-0.21546347
],
[
-0.1303718,
0.59860392,
0.36004149
],
[
-0.29335104,
-0.29002076,
-1.23550801
],
[
0.07224857,
-0.04587465,
0.46073414
],
[
0.51316763,
-0.26695165,
-0.44383473
],
[
-1.18162006,
0.14654108,
0.79085239
],
[
1.6527951,
0.14125066,
1.17270622
],
[
0.66553892,
0.96523795,
0.04364189
],
[
2.08178724,
0.20950424,
-0.29063025
],
[
0.67318541,
1.74096187,
-0.19351117
],
[
0.06584895,
0.47411125,
1.3714466
],
[
-0.01107476,
-0.52902275,
-0.98749209
],
[
1.49569083,
-0.29098205,
-0.41507798
],
[
0.39729031,
-0.40741669,
-0.7498883
],
[
-0.5714709,
-0.14801262,
-0.29207058
],
[
1.43125975,
0.87466098,
1.19820238
],
[
0.64818966,
-0.30478611,
-0.38087092
],
[
-0.61402962,
-0.79005534,
0.21636843
],
[
-0.1892209,
-0.4711073,
-0.43468577
],
[
0.71562403,
1.26869956,
-0.39933749
],
[
0.44740554,
-0.53294401,
0.56444613
],
[
0.91823855,
-1.14727782,
0.56592595
],
[
-0.15940084,
-0.84414272,
0.30612371
],
[
-1.07861548,
-0.3803459,
0.42748852
],
[
-0.49295747,
0.01621234,
1.05307116
],
[
0.05810821,
-0.11980393,
0.39937723
],
[
0.45591582,
-0.36830075,
-0.44427206
],
[
-0.06940472,
0.29024986,
-0.61234741
],
[
0.48340563,
0.98667953,
0.13455702
],
[
-0.34555497,
-1.56197445,
-0.28997763
],
[
-0.31167984,
-0.57163643,
-0.28297003
],
[
0.23164283,
-0.6961348,
-0.29903137
],
[
-1.35620414,
-0.59390692,
0.57189721
],
[
-0.31393765,
-0.10761718,
0.61672628
],
[
-0.77305893,
0.17907226,
0.56342963
],
[
0.32608911,
-0.23955199,
-1.23952927
],
[
0.62894888,
-0.05188831,
-0.08412015
],
[
-0.17631661,
-0.14406735,
0.40801558
],
[
0.48768768,
-0.55805157,
0.39889481
],
[
-1.60134029,
0.57580654,
0.68090403
],
[
-0.29746145,
0.53361793,
0.7641644
],
[
-0.72412765,
0.60454946,
-0.05074401
],
[
-0.86447669,
-0.48001163,
-0.37853755
],
[
0.25630336,
-0.18088949,
-0.27622075
],
[
-0.1503704,
0.12322221,
0.48458242
],
[
0.37620567,
0.83834825,
0.58264176
],
[
-1.75161766,
0.11100447,
-0.42565673
],
[
-0.00687603,
-0.04379342,
-0.11571103
],
[
0.87278504,
-0.17216953,
0.36820952
],
[
0.57206512,
-0.24052574,
-0.00829529
],
[
-0.36607823,
0.97956851,
-0.24938071
],
[
0.54657739,
0.58081639,
-0.63246384
],
[
0.76390072,
0.57721576,
-0.64268566
],
[
-0.15442435,
-0.35126664,
0.42310515
],
[
1.02633164,
0.28662794,
0.35816619
],
[
-0.15988595,
0.45815531,
-0.22665719
],
[
-0.82415991,
0.11796343,
-0.01424576
],
[
0.59076191,
0.00036732,
-0.39555948
],
[
0.10316669,
-0.18316168,
-0.03570905
],
[
0.42283763,
0.38754372,
-0.33533964
],
[
-0.70419559,
-0.23397411,
-0.01250417
],
[
-0.44426382,
-0.35913004,
0.16195358
],
[
-1.32219887,
-0.69147083,
0.27068651
],
[
-0.09978357,
-0.249115,
-0.4639148
],
[
1.03057089,
0.00432909,
0.04899154
],
[
-0.22136281,
1.8630548,
-1.109681
],
[
0.31626382,
0.26854322,
1.18539171
],
[
0.13255888,
-0.12966032,
-0.0231325
],
[
-0.23121899,
0.430591,
0.15754904
],
[
0.1193527,
-0.1147851,
-0.55552392
],
[
-0.555203,
-0.06751705,
-0.16624209
],
[
0.3322478,
0.52210403,
-0.13337319
],
[
0.0102867,
0.30694574,
0.06137265
],
[
0.15652532,
0.2960502,
0.33348852
],
[
-0.40136486,
0.7046784,
0.96447909
],
[
0.36868137,
-0.17679374,
-0.21818594
],
[
-0.18683633,
0.21035285,
0.21281801
]
] |
[
[
0.019218105919324623,
-0.007376011331446837,
0.00382230560007932
],
[
-0.007376011331446837,
0.013618350890119294,
0.007286012645828767
],
[
0.00382230560007932,
0.007286012645828767,
0.022449393377142458
]
] | true
| null | null | null | null | null | 2.787699
| 1.014839
| null |
CO_5038845962578801162260396
|
5038845962578801162260396235715270234723600945951924867276750054101803003408147493620211141160149312959237863776438883209281962667810165467135351835599870
|
100524596089704165811442770950582279037026133440843359675622874321347124531098397873393350135389131577481937778841995431865870200637804580300984566720472
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08037603,
1.57679584,
8.9010518
],
[
1.06994786,
10.43946278,
6.46922516
],
[
2.02572602,
5.62171253,
4.11930188
],
[
2.36075512,
7.03577319,
1.02505666
],
[
11.00445957,
5.30742161,
10.27048762
],
[
9.19871933,
8.54383173,
4.84919813
],
[
7.49763582,
0.1743661,
7.75431508
],
[
5.89007618,
2.52884521,
6.18849905
],
[
9.72404297,
2.60198766,
0.21609295
],
[
9.66965977,
0.51663071,
5.25773212
],
[
1.33309073,
10.08301573,
9.88215264
],
[
5.89985619,
6.56323245,
4.53582966
],
[
4.51442848,
10.28397353,
5.96781299
],
[
6.34942785,
2.79689084,
10.03681699
],
[
5.23118959,
6.38980501,
9.55957449
],
[
10.86316511,
5.99734222,
7.02097713
],
[
7.38192961,
5.02337288,
1.29171397
],
[
3.92026591,
1.00302318,
2.93707636
],
[
8.24757915,
7.83051265,
8.17800472
],
[
10.22144766,
6.14125516,
2.17909313
],
[
2.5464996,
2.03169862,
5.80296417
],
[
4.21620716,
9.61036056,
0.28988424
],
[
0.43903019,
2.80307043,
3.37899298
],
[
9.05194964,
10.62382517,
10.9119514
],
[
2.87128974,
7.6212265,
6.9996658
],
[
3.09513164,
1.25514671,
11.03046802
],
[
2.76697403,
4.06966757,
8.52042896
],
[
3.73360725,
4.1719255,
0.76008747
],
[
7.17476922,
8.04840236,
0.31584194
],
[
7.45148399,
10.9685015,
2.18770144
],
[
3.33004082,
8.58719944,
3.77532867
],
[
8.47438396,
3.78570076,
4.79495553
],
[
0.96423805,
5.3495817,
8.6900746
],
[
7.61350009,
7.3722638,
4.99652852
],
[
5.8050709,
0.30400347,
6.40052752
],
[
10.51484644,
10.00421938,
5.6504326
],
[
3.87303132,
8.36818868,
1.80755319
],
[
0.19674513,
4.86927013,
3.29949817
],
[
10.03276146,
2.16565832,
4.2103508
],
[
3.57018777,
6.09126805,
8.1404519
],
[
9.69019096,
7.63075646,
6.62341197
],
[
7.89192335,
9.63213936,
7.23155928
],
[
1.28946675,
6.45586365,
6.004154
],
[
8.31793192,
8.61815223,
10.00687389
],
[
9.21133637,
0.94381064,
7.11944442
],
[
1.64111449,
8.89285385,
8.12848506
],
[
3.64483648,
6.00924821,
11.16774457
],
[
2.88675956,
0.02111194,
6.53119146
],
[
9.78915243,
4.87863979,
0.53708327
],
[
1.92654849,
3.83577907,
5.02106403
],
[
2.67930222,
3.43512808,
10.43730235
],
[
5.0075038,
1.55758035,
10.4637513
],
[
8.60123993,
0.80305547,
1.01482914
],
[
5.71729406,
3.84673803,
0.84421765
],
[
8.48081054,
9.50132598,
1.24905662
],
[
10.87613382,
9.92226911,
10.73868597
],
[
2.85666918,
5.18771074,
2.21861095
],
[
2.20533101,
8.69674499,
11.13073047
],
[
6.67971247,
4.40968723,
5.2930904
],
[
10.22110483,
7.54935307,
3.52597159
],
[
8.60540082,
10.44263426,
3.97549226
],
[
1.29904928,
0.94200562,
10.29375727
],
[
3.31284132,
10.76932221,
10.11879615
],
[
9.83882198,
6.22253064,
8.82493387
],
[
9.81867067,
4.57404378,
6.04124037
],
[
8.54465414,
6.87187696,
1.37825112
],
[
6.07972482,
9.73273353,
1.12663708
],
[
5.99587277,
6.09095864,
2.6794333
],
[
5.15339001,
8.58092706,
4.59923697
],
[
2.28591403,
8.91880645,
5.49904726
],
[
9.87159633,
1.08995902,
10.21321651
],
[
6.53092488,
6.13021043,
11.17775785
],
[
4.45652779,
8.79750163,
7.21263587
],
[
0.18839922,
10.98744201,
8.24643192
],
[
5.15275805,
4.27964211,
9.49929255
],
[
2.06076923,
1.57168349,
3.7965309
],
[
1.42060925,
2.68444028,
7.83033512
],
[
0.43512433,
6.41993935,
0.55545493
],
[
3.33690687,
11.17847943,
1.29691989
],
[
5.93869615,
0.83225671,
2.64315959
],
[
4.42994968,
2.03584761,
4.79240389
],
[
6.7404528,
6.71646542,
8.21475257
],
[
7.55306815,
0.02356343,
9.68978819
],
[
3.65639104,
6.59512933,
4.86378822
],
[
0.47493637,
0.85428033,
5.88765924
],
[
1.72498829,
7.37898212,
2.92607627
],
[
8.63139953,
4.67617334,
2.97966618
],
[
10.93896785,
3.32249319,
10.00971738
],
[
3.22498223,
2.37036292,
1.52758763
],
[
7.93678271,
3.39450574,
11.19592751
],
[
11.09042571,
2.29634674,
1.65427422
],
[
3.7048703,
10.56499069,
3.97962166
],
[
7.63033546,
1.97071765,
5.20173162
],
[
5.38375956,
8.24182091,
10.34848003
],
[
6.65166662,
2.26401242,
8.06923332
],
[
3.93106479,
3.06496263,
7.0911083
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5827"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6080905909943776649624141
|
60809059099437766496241413489594208273169640853814459809400274374988353446658230645381564496433511805927216186350552122446355718046666241580089522915919
| 2025-04-16T17:45:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.848704
|
[
[
0.01569826,
0.35866626,
0.1627829
],
[
0.46316683,
-0.67242678,
0.67277116
],
[
-0.31754335,
0.33247976,
-0.33931503
],
[
-0.91602414,
-0.84709233,
-0.07968373
],
[
1.32110022,
-0.4619064,
-0.76167834
],
[
2.11732582,
-0.44405638,
-0.55458115
],
[
-0.11165515,
-1.12627849,
-0.68666657
],
[
-0.2605962,
0.47710633,
-0.74978911
],
[
0.50389501,
0.99544719,
1.66333902
],
[
1.15107858,
0.20715048,
-0.88882476
],
[
0.18200857,
-0.97011804,
-0.88095784
],
[
-0.04377219,
-1.56403929,
1.36566295
],
[
-0.13130948,
-0.45102419,
-1.55052249
],
[
0.5485467,
0.45687038,
0.24005684
],
[
-0.10571529,
-0.21281637,
-0.0008432
],
[
0.61167392,
0.6552384,
0.76807966
],
[
0.82277427,
-0.04205287,
-0.84162285
],
[
-0.03757573,
-0.69148712,
0.04741208
],
[
1.69310225,
1.22697922,
-0.08517162
],
[
-0.12947699,
-0.0538865,
0.1830267
],
[
-0.20050072,
0.23892731,
0.77476706
],
[
-0.47448086,
-0.6690701,
0.50038343
],
[
0.6932245,
1.41550094,
1.73448921
],
[
-1.91248341,
-0.878527,
0.69342073
],
[
-1.29021806,
0.14893247,
-0.21001844
],
[
-0.47224594,
-0.22532739,
-0.16900834
],
[
-1.07407097,
-0.12840222,
0.76737703
],
[
-0.6966043,
-0.27286573,
0.28068296
],
[
-0.21902904,
1.04224487,
0.78700564
],
[
0.29596903,
-0.31435576,
-0.89469745
],
[
-0.25810447,
-1.06807115,
0.59414113
],
[
-0.24967995,
-0.4109163,
-0.01826353
],
[
-0.04731819,
-0.30232367,
-0.35849026
],
[
-1.28674341,
-0.36229983,
0.36490333
],
[
0.98102488,
1.04145217,
0.01058829
],
[
0.33071684,
0.13934216,
0.25303588
],
[
0.59520223,
0.51193568,
-1.23419242
],
[
-0.11077916,
-1.05232213,
-0.00198322
],
[
-0.32232627,
-0.86803777,
0.26656123
],
[
0.78535556,
0.09106737,
0.93440844
],
[
-0.88457085,
-0.19744573,
-0.51084439
],
[
-0.00211453,
-0.27035284,
-0.19692136
],
[
0.33334246,
-0.41276738,
-0.67594425
],
[
0.70635146,
0.32955836,
0.35241556
],
[
0.35424368,
-0.40994993,
1.83029126
],
[
0.42318502,
0.64300586,
-0.16859477
],
[
-0.32290221,
0.50291933,
0.03596234
],
[
-0.80854979,
0.25894866,
-0.12389713
],
[
-0.10777403,
-0.40041471,
-1.14352081
],
[
-0.23168853,
0.0149644,
-0.10923382
],
[
0.21235428,
0.08129765,
0.77237432
],
[
-0.50890538,
-0.13587482,
0.09272065
],
[
0.22327236,
-0.41023854,
-0.3271264
],
[
-0.03206466,
-0.04913529,
-0.13666667
],
[
0.05941662,
0.53399348,
-1.043251
],
[
0.31310346,
0.16474869,
0.05700373
],
[
0.22619038,
-0.40723563,
0.9156031
],
[
0.51357378,
1.54999629,
-0.19213926
],
[
-0.25489575,
-0.33365535,
0.36655891
],
[
-0.0753054,
0.85351833,
0.52139265
],
[
-0.44261286,
0.41312451,
-0.50081658
],
[
0.74102516,
-0.6048941,
0.26146427
],
[
0.35744441,
0.28542958,
0.93532461
],
[
-1.20419599,
0.32942754,
0.79032323
],
[
0.21827432,
-0.03068822,
0.39661007
],
[
-0.25942849,
0.50358307,
-0.45291977
],
[
-0.94873884,
0.3403689,
-0.06070505
],
[
-0.62037037,
0.31461202,
-0.05815903
],
[
-0.47236893,
1.74252901,
-1.02791267
],
[
-0.2027972,
0.27897769,
0.58492874
],
[
-0.36085321,
0.91029844,
-0.53336848
],
[
-0.09453999,
-0.68883472,
-0.33773134
],
[
0.6102381,
-0.07372146,
0.21724167
],
[
0.4578693,
-0.23019563,
0.33911259
],
[
0.72527952,
-0.02780714,
0.11525951
],
[
0.45409648,
0.47189052,
-0.07971814
],
[
-0.03379088,
0.0187814,
-0.98853888
],
[
-0.48627072,
0.05267414,
-0.39654517
],
[
-0.32378111,
0.99351519,
-0.03249112
],
[
-0.26368207,
0.18426055,
0.2449144
],
[
-0.05046623,
0.22965358,
0.14809637
],
[
-0.66738304,
-0.47826958,
0.10494731
],
[
0.31820727,
-0.51679338,
0.09746
],
[
-0.16961466,
0.03808947,
0.15239111
],
[
0.10717291,
0.48870379,
-0.09203311
],
[
0.76764438,
-0.52060692,
-0.38124114
],
[
-0.30163744,
-0.09176455,
-0.27825977
],
[
-0.40095736,
-0.38270647,
0.48452342
],
[
0.11075233,
-0.83860979,
-0.19161171
],
[
-0.21481117,
0.01758924,
-0.35551488
],
[
-0.70805974,
-0.53812421,
-1.36771301
],
[
-0.03351498,
0.1726472,
-0.01909347
],
[
-0.66229334,
0.2720964,
-0.63476852
],
[
-0.079302,
0.17254264,
-0.11825652
],
[
0.63138563,
0.05170338,
0.2583387
],
[
0.88741203,
-0.44097,
-0.18336281
]
] |
[
[
0.045471227500263375,
-0.003329474210737404,
-0.0005944227294519263
],
[
-0.003329474210737404,
0.03694528021538835,
0.0076296395923542365
],
[
-0.0005944227294519263,
0.0076296395923542365,
0.04214353216955892
]
] | true
| null | null | null | null | null | 2.343642
| 0.955396
| null |
CO_1506688130053023174260416
|
1506688130053023174260416021286376061512968688994631495446941303757760460400464749467569689626614845334873466999437868750387808184841023285085494421842717
|
4330140555176318541718655320841895591702175218631203082236052379475566561840524777079157598594749940749317813711431095608045221620548742667575410127063886
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28651327,
1.46199383,
8.30951611
],
[
0.90387556,
10.3079643,
6.31670867
],
[
2.06158076,
5.63727129,
3.9777669
],
[
2.33007028,
7.18988998,
1.01843273
],
[
11.11610878,
5.09538316,
10.23554932
],
[
9.1048387,
8.53954214,
4.80831817
],
[
7.6004506,
0.54248497,
8.4491177
],
[
5.91303223,
2.63565422,
6.36160893
],
[
9.69987851,
2.24922045,
11.21962134
],
[
9.49759958,
0.71591185,
5.38500173
],
[
1.38784634,
9.96432791,
9.71623725
],
[
5.98860894,
6.57004219,
4.50600235
],
[
4.50727896,
10.82738117,
6.13596868
],
[
5.99772413,
2.70315874,
10.25648112
],
[
5.16317251,
6.48141157,
9.63669259
],
[
10.89821319,
6.01546689,
7.0012005
],
[
7.25059598,
4.79130141,
1.38995137
],
[
3.9937274,
1.08295384,
2.99911857
],
[
8.3179317,
7.9550285,
8.2973433
],
[
10.31006027,
5.8771444,
2.08870507
],
[
2.4287441,
2.08962672,
5.85964772
],
[
4.32371203,
9.72594702,
0.14326625
],
[
0.67155971,
2.56098466,
3.00437457
],
[
9.5501091,
10.28180584,
0.02000969
],
[
2.85179384,
7.61504238,
6.72314215
],
[
2.5189416,
1.31758522,
0.00035031
],
[
2.84115528,
4.28363226,
8.42533788
],
[
3.62464326,
4.2633424,
0.39671942
],
[
7.32585785,
7.95445217,
0.42015233
],
[
7.44375792,
10.88812717,
2.4095677
],
[
3.55412609,
8.67457022,
3.74407768
],
[
8.63972177,
3.79871592,
4.75716853
],
[
0.9836373,
5.31253565,
8.44679277
],
[
7.64147864,
7.42015801,
5.30424809
],
[
5.95553481,
0.37384075,
7.10829636
],
[
10.44259223,
10.12661399,
5.37860393
],
[
3.60410765,
8.6402555,
1.74784192
],
[
0.38514118,
4.79582756,
3.10437361
],
[
10.25699888,
2.32348362,
4.19066457
],
[
3.58904513,
6.21758926,
7.95096776
],
[
9.8867794,
7.81625577,
6.80147966
],
[
7.91335943,
9.92035657,
8.0714853
],
[
1.25811063,
6.42926391,
5.91583901
],
[
8.47776719,
8.60368213,
10.28099215
],
[
9.27193723,
1.23937665,
7.26648466
],
[
1.61450625,
8.74029408,
7.87590393
],
[
3.73374751,
6.20029662,
11.13640635
],
[
2.7834907,
0.10820412,
6.74164218
],
[
10.17311749,
4.31632935,
0.57878292
],
[
2.1434967,
3.68583235,
4.6752126
],
[
2.04294399,
3.88925036,
10.36543277
],
[
4.11818513,
2.14958554,
10.65929165
],
[
8.83149765,
0.54569033,
1.29511544
],
[
5.54658447,
3.77763151,
0.79799093
],
[
8.65383125,
9.21005239,
1.63959305
],
[
0.01302003,
9.75925091,
11.15292835
],
[
2.86463045,
5.38231832,
1.96983213
],
[
2.2991406,
8.37460506,
10.72538881
],
[
6.71858439,
4.31519005,
5.42477752
],
[
9.94500434,
7.22292774,
3.56542313
],
[
8.25927283,
10.4710737,
4.2800698
],
[
0.92702025,
0.95416857,
10.07211103
],
[
3.15629536,
10.83662575,
10.10656646
],
[
10.04175067,
6.19304854,
8.89479494
],
[
9.82074489,
4.75852003,
5.9620484
],
[
8.50341548,
6.45926864,
1.26890339
],
[
6.28699114,
9.71732659,
1.09109764
],
[
6.33374367,
5.50869165,
2.93254964
],
[
5.53576826,
8.15815761,
3.67881029
],
[
2.07906441,
9.06152039,
5.17313708
],
[
9.4060176,
0.49096871,
10.02171254
],
[
6.53253311,
6.13901678,
11.18596147
],
[
4.37720869,
8.88798418,
6.41645744
],
[
0.11696334,
10.74273153,
8.17999487
],
[
4.62720215,
4.39843642,
9.58845419
],
[
1.89458284,
1.16722089,
3.9091574
],
[
1.59163336,
2.61701405,
7.81350972
],
[
0.42572658,
6.36572416,
0.55933167
],
[
3.48954833,
11.28838662,
1.32483206
],
[
5.94750375,
0.8685942,
2.5793323
],
[
4.4527376,
1.6058558,
5.07528046
],
[
6.71998552,
6.95152483,
8.36341475
],
[
6.51439257,
0.81726771,
10.07159089
],
[
3.80626763,
6.62685162,
4.82256247
],
[
0.32738041,
0.98814023,
6.17784893
],
[
1.7544057,
7.49265139,
3.06527964
],
[
8.80714965,
4.44193215,
2.89452064
],
[
10.54380273,
3.11166338,
9.52864844
],
[
2.83050528,
2.60536251,
1.73849006
],
[
7.8651548,
3.07991118,
11.30151371
],
[
0.07772469,
1.95693174,
1.31403273
],
[
4.13691582,
10.59295928,
4.06565963
],
[
7.82856805,
1.96937634,
5.39668351
],
[
5.39854926,
8.33638097,
10.47372855
],
[
6.55654926,
2.67476643,
8.23218626
],
[
3.88956884,
3.32287103,
6.92252209
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2537"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1154131397830676566642798
|
11541313978306765666427981659610971752195560953261465441452841136068321813249613486864253157829073763620176364513700641467051949388960597923056696358198261
| 2025-04-16T21:23:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.468978
|
[
[
1.55044361,
0.15656909,
-0.43060605
],
[
-1.63314972,
0.71299533,
-0.07089335
],
[
-0.74570642,
-0.75296424,
0.41759081
],
[
-0.59906076,
1.70135464,
0.0272442
],
[
-0.3449039,
-0.90414573,
-0.33885093
],
[
0.95710461,
0.97343232,
0.52482621
],
[
-0.19534959,
0.5196281,
1.19883906
],
[
-0.04756878,
-0.72574703,
-0.33613988
],
[
0.02101568,
1.14070028,
0.76728325
],
[
0.32479403,
0.17050604,
-0.1486973
],
[
-1.08682413,
-0.72083994,
-0.43433155
],
[
-0.03531937,
-0.66973696,
0.2249298
],
[
-0.6085351,
1.50002319,
0.76801651
],
[
0.41118359,
-2.30579858,
0.01997873
],
[
-0.04234017,
-0.66320235,
-0.25211739
],
[
-0.50556812,
1.04027334,
0.62638631
],
[
-0.61332835,
-0.06417456,
0.77709389
],
[
-0.37464489,
1.17643338,
-0.31872083
],
[
-0.30858436,
0.90433452,
-0.48108646
],
[
-1.68437147,
0.764604,
1.07090377
],
[
0.87711599,
-0.83588982,
0.03951728
],
[
-1.14946722,
-0.01576174,
-0.88307748
],
[
-0.40295455,
0.9048022,
0.01514066
],
[
-0.08450862,
-0.24512284,
0.27609274
],
[
-0.2011735,
-0.39448573,
0.34598276
],
[
1.47233383,
-0.13946885,
0.52413798
],
[
-0.36804062,
-0.48381144,
-0.47548817
],
[
1.26149572,
-0.23399048,
0.79427559
],
[
1.55333468,
0.62805135,
0.10574105
],
[
0.2672458,
-1.58948283,
-0.63029994
],
[
-0.01711377,
0.93695825,
-0.40665693
],
[
-0.93866567,
0.05440933,
-1.26867875
],
[
0.09229967,
0.25834448,
-0.02401585
],
[
-0.68205086,
-0.46299924,
-0.42997885
],
[
-0.06808148,
-0.79283656,
-0.54177526
],
[
-0.15266597,
-0.203012,
-0.03960543
],
[
-0.08576051,
0.11041622,
-0.43297487
],
[
1.24901506,
-0.1804963,
1.02000318
],
[
0.25516183,
-0.24036267,
0.08066769
],
[
-0.62351275,
1.53498671,
-0.92279581
],
[
1.04950787,
-0.78217714,
-0.29375197
],
[
-0.25914605,
-0.54361375,
0.70326493
],
[
0.29716256,
0.04078702,
-0.56008003
],
[
0.47066854,
0.41830152,
-0.83067512
],
[
-0.17024039,
0.08591958,
-0.13700758
],
[
-0.49972759,
0.46644517,
0.89706489
],
[
-0.14341976,
0.76135529,
-0.85604295
],
[
1.02835207,
-0.14625156,
0.23832893
],
[
0.72807751,
0.36724065,
-0.06186157
],
[
-0.58572457,
2.14794356,
-0.91530568
],
[
-0.54396101,
-0.05301545,
0.95187249
],
[
-0.40234515,
0.04011317,
0.14492177
],
[
0.49951787,
0.11139035,
-0.20246857
],
[
0.89134743,
-0.48971013,
-0.32492584
],
[
-0.66955703,
0.32901858,
0.72937998
],
[
-0.02579278,
0.34506925,
-0.81362396
],
[
0.24021804,
-0.49411446,
-0.63093301
],
[
0.33783251,
-0.00378513,
0.37257419
],
[
-0.25325785,
0.26686526,
0.13310661
],
[
-0.53070962,
-0.50326792,
-0.68377615
],
[
0.18532805,
-0.12805651,
-0.24669163
],
[
0.70186544,
-0.63580742,
0.2003484
],
[
0.31594748,
0.19693325,
0.33591916
],
[
0.52577798,
-0.68989345,
0.91081182
],
[
0.68059343,
-0.00023004,
-0.21069808
],
[
0.11119821,
-0.47818835,
0.45098295
],
[
0.26308602,
0.36315082,
0.81859904
],
[
0.14190381,
0.47293963,
0.26621759
],
[
0.72539959,
-0.92280117,
0.20081592
],
[
0.80343554,
-1.59939557,
-0.61764364
],
[
-0.46883733,
-0.40430801,
0.03130932
],
[
-0.96629183,
-0.26585633,
-0.35051693
],
[
0.1065054,
-0.25759392,
-0.29399054
],
[
0.08062018,
-0.04027924,
1.56676801
],
[
0.03808628,
1.36621882,
-0.05310098
],
[
0.24116172,
-0.82134639,
-0.2786848
],
[
0.18992309,
0.09459387,
-0.49493748
],
[
-0.07978232,
-1.13174211,
-1.20440222
],
[
-0.30907724,
-0.18129841,
-0.40157527
],
[
-0.24462974,
0.50382451,
0.63182621
],
[
0.47208653,
0.3529563,
0.00755548
],
[
0.4115449,
-0.16675457,
0.2873964
],
[
0.74013432,
-0.10242982,
-0.87499351
],
[
-0.52739951,
0.00918105,
-0.05130294
],
[
-1.19648322,
0.29753179,
-0.0936109
],
[
-0.06058365,
-1.26279818,
0.40878406
],
[
0.08473414,
-0.13952433,
0.77274272
],
[
-0.40229964,
0.23087788,
-0.26544966
],
[
-0.30535789,
-0.65164495,
-0.29091023
],
[
0.2736921,
0.04671179,
0.56383244
],
[
-0.09050012,
-0.67522237,
-0.42699163
],
[
0.20117796,
0.21084686,
0.2007743
],
[
0.28318042,
0.17102971,
-0.29567815
],
[
-0.69935804,
-0.04295794,
-0.09007086
],
[
0.21723091,
1.0069201,
-0.21483404
],
[
-0.49590758,
0.42935721,
0.42603099
]
] |
[
[
0.02865944592742369,
-0.002541282394925332,
0.007494837257083511
],
[
-0.002541282394925332,
0.021749763195645803,
0.0035473991233014508
],
[
0.007494837257083511,
0.0035473991233014508,
0.027645774919548744
]
] | true
| null | null | null | null | null | 2.407181
| 1.010045
| null |
CO_2464531109287912292838115
|
2464531109287912292838115844348467947733828809630089997720460690029883444142379247771268512738784038190628236254226097888964613508450361382874111827109296
|
1208221754892886048308534445734502504942472144003757133788216044425904675317358870339891262714938896856981937696957292532934431356226524969007886898137228
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1644624,
1.55218658,
8.67910238
],
[
1.21348704,
10.30878638,
6.4277121
],
[
1.92339615,
5.67363768,
4.09242468
],
[
2.3847834,
7.03633117,
1.00063378
],
[
10.8455591,
5.45676254,
10.22834464
],
[
9.20603697,
8.58880303,
4.86985984
],
[
7.53763582,
0.17880196,
7.79709048
],
[
5.7663517,
2.50186004,
6.25686564
],
[
9.67291158,
2.50373213,
0.17503001
],
[
9.78487949,
0.58271088,
5.450453
],
[
1.41305346,
10.07862224,
9.7984515
],
[
6.00470914,
6.5515075,
4.44437582
],
[
4.61337885,
10.16196321,
5.85922026
],
[
6.1087756,
2.99431767,
10.04756511
],
[
5.27954083,
6.49075731,
9.58660498
],
[
10.85586899,
5.90859263,
7.03755941
],
[
7.485439,
5.00181727,
1.15467443
],
[
3.90843005,
0.90944324,
3.04112481
],
[
8.28251779,
7.84602621,
8.21163785
],
[
10.34073854,
6.18102574,
2.08047698
],
[
2.35275283,
2.05825067,
5.94413762
],
[
4.28160133,
9.6377783,
0.33275504
],
[
0.48907576,
2.73813579,
3.36082174
],
[
9.14787944,
10.53875066,
10.84265137
],
[
2.88872671,
7.56318068,
6.982947
],
[
2.92641922,
1.26838076,
11.07113613
],
[
2.90660429,
4.14117426,
8.54927853
],
[
3.61072955,
4.16223748,
0.74000754
],
[
7.17047147,
8.11784083,
0.39833444
],
[
7.51468952,
11.11744329,
2.31293796
],
[
3.39511527,
8.44025324,
3.73182342
],
[
8.52814506,
3.71105884,
4.884235
],
[
0.82941571,
5.34132393,
8.65840533
],
[
7.65347391,
7.41501179,
5.00159261
],
[
5.82931194,
0.26789098,
6.61995396
],
[
10.69857449,
10.07204679,
5.4655724
],
[
3.91052896,
8.22014895,
1.7959259
],
[
0.08744114,
4.87706736,
3.13969405
],
[
10.06793813,
2.29068321,
4.30577655
],
[
3.60177048,
6.05993243,
8.27292664
],
[
9.70805686,
7.6268651,
6.67171845
],
[
8.09958655,
9.67140271,
7.13684366
],
[
1.22491539,
6.34588713,
6.03794574
],
[
8.29632069,
8.56976179,
10.11617075
],
[
9.4748836,
0.93831615,
7.43502476
],
[
1.6785752,
8.75703293,
7.94621592
],
[
3.57486597,
5.965491,
11.15677802
],
[
2.89656302,
0.05223388,
6.40129181
],
[
9.63027406,
4.82097237,
0.5034405
],
[
1.8243514,
3.69163976,
4.90661641
],
[
2.75173068,
3.32658474,
10.34538026
],
[
4.85130328,
1.66384554,
10.61589845
],
[
8.60311995,
0.87600328,
1.09018289
],
[
5.53548853,
4.15133823,
0.78704863
],
[
8.57742929,
9.57627187,
1.14686611
],
[
11.02959214,
9.82532089,
10.80100213
],
[
2.74264755,
5.25914004,
2.26975379
],
[
2.32357006,
8.58677946,
11.01593459
],
[
6.56579032,
4.29397501,
5.32251937
],
[
10.28693598,
7.55601326,
3.65202871
],
[
8.48590555,
10.67041545,
4.13413793
],
[
1.14265571,
0.94391079,
10.16634661
],
[
3.30508805,
10.77162494,
10.11028981
],
[
9.69835412,
6.36259188,
8.81505564
],
[
9.60407515,
4.62381835,
6.25990366
],
[
8.47264136,
6.90046402,
1.41381922
],
[
6.11507721,
9.77659102,
1.143645
],
[
6.17531349,
6.07523288,
2.61920405
],
[
5.24883593,
8.61337716,
4.57574526
],
[
2.37092283,
8.98403861,
5.46650754
],
[
9.90841873,
1.05611062,
10.16421858
],
[
6.91527469,
6.1857386,
10.86198298
],
[
4.38244929,
8.82554374,
7.27156347
],
[
0.41673397,
10.96135017,
8.12531641
],
[
4.95032741,
4.32921048,
9.31691635
],
[
1.94100375,
1.4858422,
3.79176195
],
[
1.45465183,
2.6943831,
7.85206078
],
[
0.34456326,
6.6391171,
0.63160073
],
[
3.4159834,
11.21717529,
1.3019296
],
[
5.88101208,
0.75896527,
2.60305581
],
[
4.33496284,
1.8048716,
4.90875135
],
[
6.53050376,
6.97395395,
8.10776694
],
[
7.48588481,
11.12587395,
9.70994573
],
[
3.76423862,
6.53080184,
4.79068191
],
[
0.5360925,
0.97432486,
5.92386033
],
[
1.71909285,
7.52492328,
3.01408921
],
[
8.49027966,
4.4369314,
2.91552937
],
[
10.79589862,
3.42464507,
9.95031643
],
[
3.21390964,
2.40984912,
1.60381444
],
[
7.81211267,
3.3136473,
11.06720964
],
[
11.14965626,
2.5997426,
1.5517096
],
[
3.70996259,
10.43782996,
3.89150993
],
[
7.77893306,
1.93970515,
5.6199475
],
[
5.39739048,
8.2566642,
10.54386663
],
[
6.53272356,
2.10311988,
8.216285
],
[
3.93974957,
3.11576547,
7.06510914
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4173"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1154034805396362113000016
|
11540348053963621130000160914711127787490407522414337325179050204273591227448550695269019307729721790253377849062465915666494820658914999804293064711677648
| 2025-04-16T17:23:23
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.656852
|
[
[
-0.28710866,
-0.10206538,
0.11990902
],
[
-0.38589679,
0.54601415,
0.99265949
],
[
1.21029982,
1.41778591,
0.06967395
],
[
-0.22241362,
1.17036795,
0.63546786
],
[
-0.40768483,
1.29759908,
0.22278357
],
[
-0.82829674,
0.58061925,
-0.16850787
],
[
0.06170844,
-0.13682027,
-0.20795432
],
[
-0.10742963,
-0.35632164,
0.1227359
],
[
-1.09263112,
-0.52710693,
-0.67769917
],
[
-0.00811215,
-0.87990682,
0.32204926
],
[
0.31414937,
0.58749619,
1.39164283
],
[
0.98999537,
0.08098925,
0.22684851
],
[
1.55392952,
0.98102127,
-1.27269301
],
[
-0.36533097,
-0.15368993,
0.76961665
],
[
0.56237468,
-0.05213222,
1.24936955
],
[
-1.41472975,
-0.23276439,
0.73239207
],
[
0.25356497,
0.12093081,
0.41396772
],
[
1.21703599,
0.42421895,
-0.52599882
],
[
-0.87150744,
0.05483891,
1.07543005
],
[
-1.03417242,
0.66672248,
-0.92177577
],
[
-0.01688927,
0.04878424,
0.74414299
],
[
-0.11256541,
0.18102052,
0.12226687
],
[
0.60968319,
-0.48021194,
0.4464495
],
[
-0.12170937,
0.16587507,
-0.84834367
],
[
1.28746837,
0.36441089,
-0.46041087
],
[
0.86335698,
0.90787641,
-0.55954821
],
[
-1.13413054,
-0.10865195,
-0.48303631
],
[
0.8833106,
0.06855917,
0.28937717
],
[
-1.03726699,
-1.4622245,
1.12079811
],
[
0.23178811,
-1.57825841,
-0.1557481
],
[
-0.16412959,
0.00852274,
0.45932454
],
[
-0.1361715,
-0.11688061,
0.84844523
],
[
0.05576576,
0.80565115,
-0.71122472
],
[
0.17035896,
-0.04638721,
-0.0649003
],
[
0.1055863,
-1.79799561,
0.44774878
],
[
0.12087814,
-0.05997591,
0.36904114
],
[
0.45607633,
0.04162729,
-0.93975201
],
[
-0.18587733,
-0.22006237,
-0.56480883
],
[
-0.51702509,
0.63999564,
-0.66501818
],
[
-1.34705265,
-0.76953191,
-0.57539502
],
[
0.66054058,
-0.47594292,
0.38508012
],
[
-0.06804391,
0.35812222,
0.21729071
],
[
0.71536289,
0.33840441,
-0.90195919
],
[
0.84922823,
0.83287323,
-1.95076852
],
[
0.09309959,
-0.10193226,
-0.28027495
],
[
0.19769374,
-0.43618371,
0.5542456
],
[
0.41092121,
-0.21375272,
-0.49043885
],
[
0.01566644,
-0.50186345,
0.46176734
],
[
0.16236293,
0.16518719,
0.60450769
],
[
-0.09686989,
0.9802892,
-0.10929896
],
[
0.62488416,
0.11757107,
-0.73636561
],
[
-0.05119395,
-0.03629331,
0.09114985
],
[
-0.20812687,
-0.20057424,
-0.24395181
],
[
-0.66508689,
0.01939412,
-0.49209219
],
[
0.6289442,
1.16329934,
0.00665439
],
[
-0.17005835,
-0.21953902,
-0.02837012
],
[
0.73016557,
-0.87427749,
0.10901327
],
[
-0.43303268,
-0.52478924,
0.08480812
],
[
0.36960227,
0.44745215,
-1.18925023
],
[
0.20073077,
-1.08263281,
-0.69661692
],
[
-0.34772361,
0.04622155,
0.29233939
],
[
-0.09371127,
0.65365006,
-0.31257896
],
[
0.11951998,
1.12650547,
-0.32435465
],
[
1.22368073,
-0.95596693,
-0.20666979
],
[
0.09610531,
-0.13503002,
-0.06043563
],
[
0.57127948,
-0.64912261,
0.80165954
],
[
-0.08657275,
0.16892986,
-0.17614294
],
[
0.28228958,
0.17134486,
-0.00185535
],
[
-0.45113125,
-0.50657623,
0.30760719
],
[
0.10978639,
-0.20741867,
0.49763712
],
[
0.31842703,
-0.34854916,
-0.85664729
],
[
-0.29331886,
0.3815544,
-0.323907
],
[
-0.66299865,
-0.49032086,
0.35307594
],
[
0.05933363,
-0.44929166,
0.30562192
],
[
-1.2744094,
0.71200105,
0.0043303
],
[
-0.21603089,
-0.01595817,
0.12833649
],
[
0.45514798,
-0.6120363,
0.17382098
],
[
-1.00469802,
-0.58213322,
0.02310407
],
[
-0.23166937,
-0.12790438,
0.9447677
],
[
-1.75409356,
1.20496919,
0.51210492
],
[
-0.88259172,
0.19457235,
-0.77055525
],
[
0.75099288,
0.40456995,
-0.37182599
],
[
0.07279689,
-0.45779761,
0.5185769
],
[
-1.51844531,
0.27854993,
-0.04736902
],
[
0.4941254,
0.30499228,
-0.71259977
],
[
-0.18898518,
-0.35663927,
0.48169483
],
[
-0.06717477,
0.004526,
-0.15085901
],
[
0.32983679,
0.5892339,
-0.88623913
],
[
-0.4852459,
-1.47961039,
0.56769841
],
[
-0.24606605,
-0.13069278,
0.21786893
],
[
1.23545018,
0.23148866,
1.52004138
],
[
-0.57150197,
-0.52115905,
0.13105909
],
[
0.54158863,
0.58823382,
-0.09277203
],
[
0.12304871,
-1.34540986,
-1.07795207
],
[
0.82893401,
0.16798387,
-0.35775005
],
[
-0.25124936,
0.30101769,
0.11449557
]
] |
[
[
0.021312168232083095,
-0.0032403131730930823,
0.005430754841282977
],
[
-0.0032403131730930823,
0.01815706998362911,
0.009955262043479197
],
[
0.005430754841282977,
0.009955262043479197,
0.020805057786547874
]
] | true
| null | null | null | null | null | 2.284812
| 0.982092
| null |
CO_1129738123939964303966104
|
11297381239399643039661048398864718490402730212075443203055676687228350900038020388648072680465894388709256109149161154176842078679213318985092751437258846
|
9164097009318585662645009825475403111493193527334064180864199628775165799992301737725812040138785173471218206256649434171201424175654483002618731317149142
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.19533959,
1.61231443,
8.91810221
],
[
1.0437161,
10.40032416,
6.20937329
],
[
1.87976435,
5.56763171,
4.06839175
],
[
2.24165446,
6.95488665,
0.96256592
],
[
10.84863881,
5.29378321,
10.31520865
],
[
9.13654434,
8.63195208,
4.95166543
],
[
7.48456152,
0.17943381,
7.77498199
],
[
5.8179271,
2.51974407,
6.13621102
],
[
9.6609981,
2.57423491,
0.28439541
],
[
9.68970537,
0.74368092,
5.34830429
],
[
1.38224388,
9.88615333,
9.56817101
],
[
5.91672951,
6.37478134,
4.61309743
],
[
4.42551178,
10.18319332,
5.99432856
],
[
6.26320294,
2.80417948,
9.89571638
],
[
5.2675724,
6.59702929,
9.4960966
],
[
10.93483234,
5.95951534,
7.17495219
],
[
7.28776914,
5.05362652,
1.1584576
],
[
3.89538056,
0.9597605,
3.02767606
],
[
8.37808142,
7.86583695,
8.15645523
],
[
10.11233536,
6.14584963,
2.30658559
],
[
2.42903787,
2.10062239,
5.87531547
],
[
4.18775696,
9.48199221,
0.27324589
],
[
0.46307275,
2.81971422,
3.28099576
],
[
9.2275885,
10.62547316,
10.92182544
],
[
2.66596598,
7.54633443,
6.99375256
],
[
3.10003281,
1.09855328,
11.09506516
],
[
3.12312175,
4.1534419,
8.66641476
],
[
3.69690982,
4.16866836,
0.73381673
],
[
7.26439911,
8.29394579,
0.34043715
],
[
7.51958581,
11.09596461,
2.32332387
],
[
3.53197863,
8.44708416,
3.69900261
],
[
8.54535216,
3.89444292,
4.86742092
],
[
0.89942474,
5.27954502,
8.82241781
],
[
7.61034152,
7.33475846,
5.02329323
],
[
5.75705139,
0.37727326,
6.4556357
],
[
10.59897753,
10.12475504,
5.36970808
],
[
3.7963562,
8.13950248,
1.78014972
],
[
0.06352604,
4.93632669,
3.41997865
],
[
10.15054178,
2.43862664,
4.3499652
],
[
3.67744689,
6.23034225,
8.24655009
],
[
9.82648897,
7.62417762,
6.64194995
],
[
7.97985075,
9.57188631,
7.15878243
],
[
1.26046174,
6.20841765,
6.12204727
],
[
8.33786219,
8.63817608,
10.09670398
],
[
9.26774757,
0.92515234,
7.29180926
],
[
1.30988135,
8.75713319,
7.77323656
],
[
3.49471166,
5.97858037,
11.07029445
],
[
2.84831805,
0.12684452,
6.24786873
],
[
9.57863566,
4.77466929,
0.5655448
],
[
1.87251491,
3.64763295,
4.73575285
],
[
2.68557415,
3.29711046,
10.46998822
],
[
4.86997155,
1.5521058,
10.359676
],
[
8.75223905,
0.8819113,
1.19418783
],
[
5.6519238,
3.91161036,
0.89024237
],
[
8.58145842,
9.56478857,
1.19273912
],
[
10.98395761,
9.81476198,
10.47062086
],
[
2.51887555,
5.13365122,
2.11416427
],
[
2.28634444,
8.5474172,
11.00748512
],
[
6.56856912,
4.42169044,
5.62487393
],
[
10.10530356,
7.72570751,
3.57383486
],
[
8.54537323,
10.67138991,
4.07109544
],
[
1.30736449,
0.6874178,
10.27197372
],
[
3.31983154,
10.52206631,
10.06534729
],
[
9.68925355,
6.38461041,
8.97809468
],
[
9.76824964,
4.70551088,
6.22833828
],
[
8.34957038,
6.9235609,
1.39667773
],
[
6.09935032,
9.71855449,
1.31856965
],
[
6.08344375,
5.79913285,
2.80154196
],
[
5.27856105,
8.54053109,
4.69694505
],
[
2.3587618,
8.93594648,
5.37137624
],
[
10.01667248,
1.09004546,
10.3006112
],
[
6.6211967,
6.21672934,
11.03104051
],
[
4.23181078,
8.80807845,
7.3374115
],
[
0.58514481,
11.13306946,
8.04886641
],
[
5.20816329,
4.36932763,
9.32827853
],
[
1.93667257,
1.42609796,
3.64689076
],
[
1.51311345,
2.82339938,
7.79993182
],
[
0.32280361,
6.42081965,
0.59167165
],
[
3.57398532,
11.18007543,
1.23418183
],
[
5.99382348,
0.78909814,
2.69562482
],
[
4.37733649,
1.97339051,
4.84493698
],
[
6.67036525,
6.87005777,
8.1953242
],
[
7.68256038,
0.0009024,
9.66303425
],
[
3.83228628,
6.39199897,
4.77645358
],
[
0.38720361,
1.03588137,
5.88576891
],
[
1.77237278,
7.38271362,
3.04377841
],
[
8.6753855,
4.7490577,
3.07715799
],
[
10.86348902,
3.31510666,
10.09591385
],
[
3.3987524,
2.38385211,
1.48960078
],
[
7.833821,
3.32147206,
10.99796275
],
[
11.18595796,
2.49412263,
1.46791001
],
[
3.89734759,
10.48347457,
3.90453347
],
[
7.73019786,
2.03695847,
5.30185902
],
[
5.44026229,
8.45713166,
10.47530959
],
[
6.56496712,
2.14808109,
8.05281703
],
[
3.96458972,
3.10661562,
7.10936655
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5628"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1154068951790648003535317
|
11540689517906480035353179974423501693023941859977972198214971736902102429500311874772441802660623072073539247821724232497206558425645137243759914422859947
| 2025-04-16T19:57:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.716286
|
[
[
0.2381174,
-0.49070688,
-0.34139093
],
[
-0.79351942,
0.24677971,
0.27043618
],
[
-0.49597342,
0.09279829,
0.10145923
],
[
-1.67073578,
-0.72580218,
0.22468431
],
[
-0.9560795,
-0.0437875,
-0.28084292
],
[
0.25984638,
-0.05211978,
-1.14451481
],
[
0.24687363,
-0.44120543,
0.06676384
],
[
-0.09705809,
0.58029281,
-0.21716673
],
[
-0.30464809,
0.56223909,
0.77410084
],
[
0.07750478,
0.98018835,
0.08912808
],
[
-0.03170066,
0.71553862,
-0.37061086
],
[
-1.34073749,
-0.17800599,
-1.31293308
],
[
-0.41060125,
-0.10075912,
0.28641707
],
[
0.18748622,
0.00842312,
0.11970978
],
[
0.4289432,
0.16105616,
-0.05198558
],
[
-1.1984345,
-1.0594776,
-0.33945779
],
[
1.03350161,
0.14795648,
0.02799808
],
[
0.71111033,
-0.43858331,
-0.49695768
],
[
1.94888366,
0.39638726,
-1.03987989
],
[
-1.37907526,
0.22374283,
-0.22022493
],
[
-0.11020288,
-0.25891905,
-0.10484296
],
[
0.86784869,
0.09902979,
-0.32460984
],
[
0.03291452,
-1.02540454,
0.48013681
],
[
1.32500657,
0.64788185,
-0.12914725
],
[
-0.35808348,
0.46003463,
0.30099817
],
[
0.01152362,
-0.27164203,
0.7214562
],
[
0.20243432,
0.41686989,
-0.31971516
],
[
-0.54875092,
-1.02626144,
-0.15003243
],
[
0.32373011,
-0.3971834,
0.50393917
],
[
-0.69106505,
-0.96015147,
0.11103099
],
[
0.53423111,
-0.7296644,
-0.51970973
],
[
0.31818358,
0.60714459,
-0.73065847
],
[
0.38179521,
0.20199109,
0.43763602
],
[
0.40890556,
0.03869523,
0.1972559
],
[
1.420911,
-0.67625572,
0.60267198
],
[
0.25327565,
-0.27412192,
-0.15042594
],
[
-0.23163565,
0.08207315,
0.55751366
],
[
0.16717338,
0.89021849,
-0.0457152
],
[
0.18924265,
-0.00245722,
0.38916141
],
[
-0.28288102,
-0.49459437,
0.17007246
],
[
0.5545416,
-0.26908648,
1.78719068
],
[
-0.27057225,
0.42982264,
0.16353774
],
[
0.49662325,
0.04937467,
-0.67742782
],
[
0.1100605,
0.37198691,
-0.58256799
],
[
-0.10201766,
-0.42183428,
-0.27285454
],
[
-0.12482131,
0.04817617,
0.31562149
],
[
0.22371963,
-0.18670739,
-0.43000736
],
[
0.17656012,
0.47251765,
0.11587699
],
[
0.6464004,
0.52246648,
0.13326128
],
[
-0.13771908,
0.70628691,
-0.55424887
],
[
-0.17866502,
0.07422326,
-1.11602163
],
[
-0.61817912,
-0.09823177,
0.25031549
],
[
0.445323,
1.03290906,
-0.41729217
],
[
-0.20941975,
0.37043353,
-0.14912128
],
[
-0.0419454,
-0.55546861,
1.36355474
],
[
-0.61941124,
0.48850986,
-0.50541557
],
[
0.35913618,
-0.23308538,
-0.24621321
],
[
-0.5867274,
0.06716476,
-0.53423682
],
[
0.74689774,
0.57390206,
0.68330294
],
[
-0.0522521,
0.06489729,
-0.2361818
],
[
0.11212113,
-0.00185689,
-0.22187115
],
[
0.06143674,
0.56645082,
0.50248493
],
[
0.14340633,
-0.18632984,
-0.46214609
],
[
0.43523113,
0.21206443,
-0.67046386
],
[
0.29146657,
-0.35479994,
0.19394622
],
[
-0.07878684,
0.03719874,
0.26685424
],
[
-0.05434814,
0.52544379,
-0.30854865
],
[
-0.26817963,
0.62927842,
-0.17414208
],
[
-0.12290328,
-0.39760702,
0.28130823
],
[
0.64384368,
-0.86625947,
-0.45053713
],
[
0.32520559,
-0.70672312,
-0.90809282
],
[
-0.67718961,
-0.43260656,
0.27710556
],
[
-0.18352359,
-0.23930615,
-0.42962297
],
[
-0.53282679,
0.31591404,
0.2450168
],
[
-0.11793732,
-0.32590379,
0.25310524
],
[
-0.46285623,
0.12600471,
0.08882698
],
[
-0.63179063,
-0.71524905,
1.14805759
],
[
0.91710057,
-0.08309486,
0.45921869
],
[
-0.04138314,
0.36133808,
0.0493418
],
[
0.10352839,
-0.19539304,
0.04629573
],
[
-0.33939528,
-0.01414092,
-0.35049995
],
[
-1.08690585,
-0.66045986,
-0.26198709
],
[
0.24472561,
0.39124732,
-0.50625374
],
[
-0.84761514,
-0.19652261,
0.48424677
],
[
-0.28602575,
-0.00636819,
0.43526606
],
[
0.02708252,
-0.00904248,
0.36827438
],
[
-0.32647891,
-0.02342316,
0.54682507
],
[
0.79492459,
-0.01417085,
-0.33602611
],
[
0.69698129,
0.18849633,
0.63644059
],
[
-0.36273616,
-0.20024966,
0.02809897
],
[
0.05192124,
-0.12442757,
-0.15262141
],
[
-0.25330102,
-0.21500075,
-0.79232122
],
[
-0.15316787,
-0.2283758,
0.64204112
],
[
-0.07817223,
1.2457409,
0.70473948
],
[
0.45050555,
0.0450588,
0.45410043
],
[
0.11702757,
0.0836317,
0.76812852
]
] |
[
[
0.043981466365933385,
-0.006410679201442509,
0.0013461897783298375
],
[
-0.006410679201442509,
0.028800392597764714,
0.006765649560275995
],
[
0.0013461897783298375,
0.006765649560275995,
0.032854650640025115
]
] | true
| null | null | null | null | null | 2.244242
| 0.817193
| null |
CO_1530702802024532341338284
|
1530702802024532341338284797300325953408537804951579034413851018875210253325815460451665391722260184099403134484275766182181217844989530104937275571940373
|
1325525477551695097828484621784370222429101592791330387087853164547123804520031059588588112692955368400321446831448441751724482554880779510247749235127739
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18415916,
1.46862106,
8.40085857
],
[
1.05048222,
10.33438482,
6.4335237
],
[
2.05250522,
5.63525814,
4.13810701
],
[
2.42629318,
7.11732183,
1.08168981
],
[
11.26201119,
5.07135794,
10.26523875
],
[
9.23565185,
8.55745495,
4.82783037
],
[
7.48652221,
0.56185374,
8.22115705
],
[
5.81769451,
2.64047891,
6.20374273
],
[
9.64122611,
2.32467866,
11.30924885
],
[
9.64923723,
0.67979097,
5.31274038
],
[
1.35708684,
9.84381876,
9.76848314
],
[
6.07854496,
6.44946767,
4.52138833
],
[
4.51892223,
10.7281982,
6.03244105
],
[
6.04416295,
2.69457887,
10.10840944
],
[
5.20155692,
6.41417306,
9.61629362
],
[
10.91586395,
6.14271599,
7.12234082
],
[
7.28778739,
4.83151542,
1.22172068
],
[
3.86142,
1.04545076,
2.99984887
],
[
8.27239608,
7.97520371,
8.38527183
],
[
10.29477909,
5.93093881,
2.06342181
],
[
2.46685818,
2.14466704,
5.91590178
],
[
4.19232175,
9.62869347,
0.22169224
],
[
0.66579127,
2.73333761,
3.00039178
],
[
9.30732611,
10.28606893,
11.08645119
],
[
2.9758019,
7.60316232,
6.80824827
],
[
2.62197492,
1.2354777,
11.10712105
],
[
2.82383704,
4.18486883,
8.60806678
],
[
3.66982947,
4.25355933,
0.68521635
],
[
7.13976102,
8.04986511,
0.47527161
],
[
7.394628,
11.04235454,
2.31789056
],
[
3.54064755,
8.60136999,
3.7854932
],
[
8.66615101,
3.77892659,
4.74284481
],
[
0.95871319,
5.18352537,
8.39868953
],
[
7.61120064,
7.45433825,
5.05489429
],
[
5.87687532,
0.59392396,
6.8123447
],
[
10.55251323,
10.14554601,
5.46256961
],
[
3.75656919,
8.45798976,
1.76974195
],
[
0.3269594,
4.71596556,
3.07870753
],
[
10.28956466,
2.24832779,
4.12231849
],
[
3.62349954,
6.28744704,
8.18368683
],
[
9.6639456,
7.75155701,
6.62045733
],
[
7.91093604,
9.88954778,
7.91893346
],
[
1.27143736,
6.45995566,
6.01739869
],
[
8.34633851,
8.60448947,
10.29965011
],
[
9.34889514,
1.18858627,
7.3317005
],
[
1.74792214,
8.75682027,
7.94024378
],
[
3.80612409,
6.1565632,
11.32851101
],
[
2.80723109,
0.11023438,
6.66762939
],
[
9.92404875,
4.45587815,
0.37528175
],
[
1.97207006,
3.72874359,
4.8167205
],
[
2.07905104,
4.08254916,
10.61793199
],
[
4.08752181,
2.15550671,
10.25980453
],
[
8.70031549,
0.54321425,
1.11207861
],
[
5.55638577,
3.64837549,
0.78548277
],
[
8.47433955,
9.43032107,
1.29349214
],
[
11.17536924,
9.64222866,
11.06586301
],
[
2.92447892,
5.24787088,
2.27785963
],
[
2.47049485,
8.51933056,
10.97377506
],
[
6.59001211,
4.25147571,
5.15767734
],
[
10.1462276,
7.35194595,
3.57971694
],
[
8.37962008,
10.58886319,
4.13563751
],
[
1.02030222,
0.76204725,
9.98326752
],
[
3.15753957,
10.78728351,
10.18583843
],
[
10.00898787,
6.31244468,
9.05258262
],
[
9.77508645,
4.8893069,
6.02668371
],
[
8.46921304,
6.64731947,
1.33209498
],
[
6.05359004,
9.69363514,
1.26346917
],
[
6.27555906,
5.53949013,
2.79456805
],
[
5.46112204,
8.22228933,
3.80196727
],
[
2.20877758,
9.10656272,
5.34994515
],
[
9.41220988,
0.75664464,
9.97572431
],
[
6.73782219,
6.09430346,
11.01381426
],
[
4.51989861,
8.9349769,
6.83003613
],
[
0.19564401,
10.67255187,
8.21414848
],
[
4.83990768,
4.40504959,
9.48167816
],
[
2.01093246,
1.35072405,
3.8689878
],
[
1.65761122,
2.7423088,
7.71691362
],
[
0.35566996,
6.40782001,
0.50508487
],
[
3.3998934,
11.26862176,
1.30412277
],
[
5.86451671,
0.97035295,
2.58254933
],
[
4.4150776,
1.70138986,
4.99091915
],
[
6.71898206,
6.95445352,
8.34263125
],
[
6.5567004,
0.70503027,
9.95594053
],
[
3.8370856,
6.63290477,
4.92221857
],
[
0.42153838,
1.04504913,
6.17547154
],
[
1.85522635,
7.41933628,
3.06084593
],
[
8.83296007,
4.44183982,
2.81217678
],
[
10.5928436,
3.07961718,
9.63156869
],
[
2.6988449,
2.47659774,
1.50453086
],
[
7.79057395,
3.16954708,
11.14633387
],
[
11.15178656,
2.14950759,
1.34605083
],
[
4.08206108,
10.58835438,
4.08540885
],
[
7.91675172,
1.98053493,
5.18491381
],
[
5.3722996,
8.22744133,
10.50098247
],
[
6.64198665,
2.61670339,
8.08716245
],
[
3.98234007,
3.35448682,
6.87012824
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2115"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1154026281680498413123081
|
11540262816804984131230812520721070722079495154688344428387227555038557432997417854882296745338016362300053174556189509929438843390513941093104440169686251
| 2025-04-16T21:09:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.089261
|
[
[
0.328841,
1.90933009,
0.89894595
],
[
0.73469994,
0.01419423,
-1.47264183
],
[
-0.89154725,
-1.34476316,
0.48007022
],
[
0.79636961,
0.79839522,
-0.80420764
],
[
-1.60394317,
-0.40088246,
0.62601911
],
[
-0.93059303,
1.04651031,
0.65417674
],
[
-1.18476492,
0.53364517,
1.49632444
],
[
-0.62590945,
-0.99249927,
0.17704395
],
[
-0.18712308,
0.77949589,
0.50093275
],
[
-0.17045174,
-0.37677213,
-0.20400517
],
[
1.14411646,
-1.7195862,
1.8424338
],
[
0.23542003,
1.18201573,
0.18014449
],
[
0.27529107,
1.42283713,
1.07243128
],
[
-1.12192712,
-0.98714871,
0.20355347
],
[
0.00769889,
-0.65654174,
0.64881989
],
[
-0.05293185,
0.06775393,
0.84220438
],
[
-0.66044106,
-0.60452917,
-2.16583061
],
[
0.79002704,
0.52612141,
0.44938564
],
[
1.26097283,
0.26027736,
1.16559879
],
[
-0.25553255,
-0.00371065,
-0.56276561
],
[
-0.04240759,
-0.09321722,
0.47911123
],
[
-0.42816977,
0.73153193,
-0.17058695
],
[
0.52408218,
-0.42942568,
0.24285959
],
[
-1.58547019,
-0.35138283,
-0.84965216
],
[
-0.0394177,
-0.55694012,
0.04353282
],
[
0.53878235,
0.76464809,
1.00852272
],
[
1.40982315,
-1.65708853,
-0.25781176
],
[
1.32126157,
-0.34860443,
-0.23795166
],
[
0.77237013,
0.12804366,
-1.67676466
],
[
-0.30595921,
0.63138648,
0.62938547
],
[
1.52819745,
-0.4407062,
-0.27473426
],
[
-0.09533071,
-0.11705591,
0.07757974
],
[
-1.34084918,
1.19355029,
0.09048578
],
[
0.57466468,
0.46486531,
0.27015564
],
[
-1.16852972,
-0.78405115,
-0.51184894
],
[
-0.07375093,
-0.67881344,
0.12704785
],
[
-0.07852727,
-0.96137599,
0.6843985
],
[
0.42162079,
0.44804744,
-0.00288702
],
[
0.49527961,
-0.20118703,
-0.48541203
],
[
-0.44354786,
-0.01214211,
-0.39786679
],
[
-0.59719285,
-0.0131829,
0.1598802
],
[
0.14808225,
-0.59542628,
-0.37641889
],
[
0.82847065,
0.72822802,
-0.10609018
],
[
-0.13648132,
0.40597512,
0.63425386
],
[
-0.30493519,
0.47695539,
-0.15785789
],
[
0.29356242,
-0.57877099,
-0.6437312
],
[
0.24084031,
0.73350433,
-0.19850082
],
[
0.49291563,
0.25530553,
-0.14988805
],
[
0.8870605,
0.38655402,
0.69181851
],
[
-0.34668568,
0.18540241,
-0.85929614
],
[
-0.76852579,
-0.06800076,
-0.55046034
],
[
0.29257838,
0.08387595,
-0.15571835
],
[
1.16007638,
0.83913451,
-0.33214655
],
[
-0.95716214,
0.29026746,
0.24706145
],
[
-0.0279692,
-0.07552488,
-0.7008171
],
[
0.65211651,
0.45209203,
-0.31187148
],
[
-0.45691001,
-0.22137857,
0.01095572
],
[
-0.76603995,
-1.27663953,
0.31311828
],
[
0.25586952,
0.10828265,
-0.47290717
],
[
0.96475049,
-0.87916069,
-0.76773831
],
[
0.09058136,
-0.28359071,
0.30613392
],
[
-0.36683396,
0.43873949,
-0.41416053
],
[
0.45403585,
0.03416577,
-0.49076289
],
[
0.96238734,
-0.23734092,
-0.28456533
],
[
-0.49635871,
0.38279354,
-0.12529209
],
[
-0.01292014,
-0.68561369,
0.76627516
],
[
-0.23516248,
-0.30183334,
0.43474897
],
[
-0.39992703,
-0.07282201,
-0.00392179
],
[
-1.81385032,
-0.13833398,
-0.19220951
],
[
0.74822731,
-0.78487349,
0.0726993
],
[
0.15113872,
-1.44721838,
-0.62827679
],
[
-0.57374334,
-0.30958955,
-0.1054312
],
[
-0.45275709,
-0.48307039,
0.23004268
],
[
-0.78994398,
0.00219079,
0.88176596
],
[
-0.30913141,
0.68677282,
0.08627853
],
[
-0.34636305,
0.37171921,
-0.39806391
],
[
0.24187244,
-0.1511347,
0.37355386
],
[
0.68618027,
-0.12240732,
0.35381917
],
[
-0.6096247,
1.03323268,
0.18276547
],
[
-1.03162228,
0.39660003,
0.24759067
],
[
0.25634513,
-0.35407088,
0.50371863
],
[
-0.55095761,
-0.03305946,
-0.30407315
],
[
0.22567969,
-0.17693369,
-0.11282575
],
[
0.12000722,
0.94463094,
-0.23476145
],
[
0.41581373,
-0.39577179,
-0.12536812
],
[
-0.09827015,
0.47799853,
0.20397693
],
[
0.39346344,
0.13262454,
-0.36232274
],
[
0.47613346,
0.35294722,
-0.43089686
],
[
-0.35745361,
-0.60545215,
0.62688273
],
[
1.33145437,
0.03509671,
0.59807132
],
[
-0.23581842,
-0.23311193,
0.07527812
],
[
-0.32587671,
0.075251,
-1.12885678
],
[
-0.68537278,
0.47512237,
0.35987081
],
[
0.63391332,
-0.11518025,
-0.20236074
],
[
0.74717043,
0.49929745,
-1.64132468
],
[
-0.0078361,
0.28245302,
-0.18952838
]
] |
[
[
0.03762843417344166,
-0.000875500073955392,
0.001429666592473598
],
[
-0.000875500073955392,
0.024817088218492624,
0.004544283236616306
],
[
0.001429666592473598,
0.004544283236616306,
0.029747123201811734
]
] | true
| null | null | null | null | null | 2.767768
| 1.034781
| null |
CO_9645075608028485545431462
|
9645075608028485545431462948650597830560216557959737271558652815490253004418038645495049632762950581445018893277551098199052866085375221654221845547624283
|
10304001699617435905812349630205845874539437863283929901882321354862794728268808625476436497603557431302782607667610290003132179849193351941765879074770527
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18363019,
1.39769297,
8.3631783
],
[
0.95925021,
10.349741,
6.4220139
],
[
2.13294538,
5.65914809,
4.06253653
],
[
2.21735099,
7.1005371,
1.02054648
],
[
11.17760207,
5.06214793,
10.14362429
],
[
9.23552655,
8.5038349,
4.77166073
],
[
7.58524838,
0.43452726,
8.13533117
],
[
5.82720227,
2.78288049,
6.39446179
],
[
9.64148136,
2.33355151,
0.03231233
],
[
9.6932437,
0.75318199,
5.31290443
],
[
1.30945899,
10.08783781,
9.67537711
],
[
5.98553546,
6.36660968,
4.53837711
],
[
4.56182509,
10.79378724,
5.95734913
],
[
6.11301093,
2.74316418,
10.18965773
],
[
5.22154893,
6.45339359,
9.60180788
],
[
10.90250595,
5.96779588,
7.00806111
],
[
7.40570094,
4.89726897,
1.34148854
],
[
3.89075391,
0.99796952,
2.94845463
],
[
8.31883455,
7.93324064,
8.22837239
],
[
10.25502108,
5.93601966,
2.06907413
],
[
2.4434281,
2.1562318,
5.93270543
],
[
4.18159935,
9.59013334,
0.13696192
],
[
0.64474584,
2.73287763,
3.11632459
],
[
9.45079607,
10.30991559,
11.27670959
],
[
2.83883884,
7.70501318,
6.81242242
],
[
2.65269182,
1.18146554,
11.19205405
],
[
2.78284752,
4.32291782,
8.63269813
],
[
3.66380419,
4.19491248,
0.60976313
],
[
7.20762186,
8.06248136,
0.5057123
],
[
7.397066,
10.82058684,
2.33092362
],
[
3.48631771,
8.57045833,
3.7814831
],
[
8.69405229,
3.80341632,
4.81590965
],
[
1.01428781,
5.19854541,
8.40136297
],
[
7.66890204,
7.24900667,
5.09564601
],
[
6.15499893,
0.63705976,
6.73209284
],
[
10.59811932,
10.20593059,
5.32251891
],
[
3.56052989,
8.62482715,
1.78092625
],
[
0.30691528,
4.74136641,
3.05904714
],
[
10.30818058,
2.37747924,
4.22538625
],
[
3.62073955,
6.36989479,
8.20030331
],
[
9.87976732,
7.73473433,
6.65147289
],
[
7.81669898,
9.82428401,
7.85409931
],
[
1.21187575,
6.37002814,
5.94755971
],
[
8.40958731,
8.66983413,
10.21584826
],
[
9.39113442,
0.97308439,
7.34237305
],
[
1.74876064,
8.9391081,
7.96945974
],
[
3.52612862,
6.11043255,
11.19780787
],
[
2.78242289,
0.08002674,
6.62487665
],
[
9.7675369,
4.52519246,
0.32174883
],
[
1.99068507,
3.77268446,
4.87888858
],
[
2.11275906,
3.95914497,
10.53475699
],
[
4.15844503,
2.16808772,
10.59402222
],
[
8.60561823,
0.50983411,
1.16643734
],
[
5.65042399,
3.84717105,
0.80346469
],
[
8.62164524,
9.28677374,
1.52458122
],
[
11.18927763,
9.6116851,
11.01485737
],
[
3.06042322,
5.31611636,
2.23629683
],
[
2.39976968,
8.68687162,
10.91045794
],
[
6.70990743,
4.38732553,
5.5125667
],
[
10.04669432,
7.41259814,
3.48959874
],
[
8.39967033,
10.50202343,
4.12640687
],
[
1.02607259,
0.77452097,
10.0669051
],
[
3.19664975,
10.86375912,
10.13497633
],
[
9.9080674,
6.22717213,
8.92091114
],
[
10.00787678,
4.49051973,
6.12614992
],
[
8.54016243,
6.71313725,
1.28018264
],
[
6.14804371,
9.75365763,
1.04101796
],
[
6.34012617,
5.64002856,
2.81888093
],
[
5.51845704,
8.17555821,
3.85986015
],
[
2.00268182,
9.01617398,
5.27771405
],
[
9.59294432,
0.77314477,
10.07866246
],
[
6.66063147,
6.18355925,
11.15702477
],
[
4.45063483,
8.93121956,
6.49636023
],
[
0.10046196,
10.71875706,
8.1558065
],
[
4.80102137,
4.3966621,
9.58183048
],
[
1.96785977,
1.29482381,
3.95014126
],
[
1.54540879,
2.67528419,
7.79989987
],
[
0.31006534,
6.38050254,
0.46453811
],
[
3.49848428,
11.21561034,
1.29660323
],
[
5.91102429,
0.74334046,
2.69049582
],
[
4.37968307,
1.80379846,
4.9741624
],
[
6.77807507,
6.83792762,
8.36242817
],
[
6.66696775,
0.76979066,
9.85213635
],
[
3.77377504,
6.45204967,
5.01527871
],
[
0.31916649,
1.10659907,
6.2360068
],
[
1.78557522,
7.36603788,
3.04281359
],
[
8.78320249,
4.53153882,
2.94900468
],
[
10.61061729,
3.08487137,
9.68464072
],
[
2.94725109,
2.49619231,
1.63998392
],
[
7.74948722,
3.09512711,
11.2404915
],
[
11.23465429,
2.21855713,
1.36980063
],
[
4.00350515,
10.52578252,
4.11386596
],
[
8.03836483,
1.9875358,
5.23817437
],
[
5.27942459,
8.26818964,
10.46426702
],
[
6.58731194,
2.72299112,
8.2440875
],
[
3.96005201,
3.2633288,
7.09884083
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2038"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6081684352022242151788673
|
6081684352022242151788673967790414553136391754519847325448374849838090241714220287924770283931732461371514217720634831250465486418116616953167673296769217
| 2025-04-16T16:23:19
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.930192
|
[
[
-0.02500803,
0.42772464,
-1.51452733
],
[
-0.54820268,
0.57130294,
1.42297578
],
[
0.95693515,
0.68604725,
0.748253
],
[
-0.16743215,
0.44252691,
0.19694411
],
[
-0.16179977,
1.11637185,
-0.8642599
],
[
0.82467789,
0.24503197,
-0.26853199
],
[
0.00573323,
0.00919466,
-0.00709381
],
[
-0.76205649,
-0.44592036,
-0.87099824
],
[
0.46454813,
0.24937648,
-0.88992721
],
[
0.70490856,
-0.13444103,
-0.57594211
],
[
0.34785231,
0.25325988,
0.06694204
],
[
-0.40951752,
-0.06598747,
0.95267345
],
[
0.32339237,
-0.1631366,
-0.38660812
],
[
-1.48628125,
-0.02269329,
-0.34752555
],
[
-0.48110531,
-1.34364049,
0.17718634
],
[
0.16187551,
0.0062254,
0.69013559
],
[
0.56310195,
0.04051392,
0.43204272
],
[
-0.00901619,
0.03255528,
-0.03848259
],
[
-0.36778318,
-0.34870914,
0.40991611
],
[
0.07950992,
-0.32942379,
-0.2694288
],
[
-0.49435131,
0.01365208,
0.41675234
],
[
-0.07389267,
0.24303443,
-0.33362059
],
[
2.18381648,
-0.02609809,
0.44667115
],
[
0.23996618,
0.44977415,
-1.94664259
],
[
0.11234738,
-0.19745246,
-0.14788145
],
[
0.84991482,
0.66227375,
0.7872489
],
[
-1.67552256,
0.00283028,
-0.28694278
],
[
0.06817834,
-1.38117795,
0.27672328
],
[
-0.08618662,
-1.13759224,
-0.62678544
],
[
-1.78802908,
-0.34481542,
0.91458409
],
[
-0.90648308,
-0.4972564,
1.02327986
],
[
0.20632278,
0.47084648,
-0.05405258
],
[
-0.13174127,
0.13441571,
-0.23212266
],
[
-0.04570217,
-0.28530408,
-0.27736952
],
[
0.98196067,
0.34253389,
0.84851441
],
[
0.42349159,
0.02767925,
0.40414588
],
[
-0.29709551,
-0.92556702,
-0.09529085
],
[
-0.96660458,
-0.30739188,
-0.59229114
],
[
-2.09175297,
-0.75564006,
0.85019055
],
[
-0.46368259,
-0.38714207,
-0.43504313
],
[
-0.36279968,
0.2527898,
-0.3850693
],
[
-0.02204249,
-0.85715154,
-0.02019218
],
[
-0.054139,
0.37514268,
-0.41157957
],
[
-0.13953834,
0.43967929,
0.40021759
],
[
-0.31279508,
0.05263903,
-0.03308853
],
[
0.42980817,
-0.13704376,
1.13329911
],
[
-0.02261317,
0.13530537,
0.1535013
],
[
-0.25002498,
0.13544731,
0.28055161
],
[
0.15707058,
0.01013277,
0.02327414
],
[
-0.11796718,
0.65988662,
-0.36182544
],
[
1.32826565,
0.37141346,
-0.17311642
],
[
0.73742305,
0.11683237,
-0.17611997
],
[
0.34105548,
-0.02978874,
-0.32004869
],
[
-0.3735319,
0.05163807,
-0.63817149
],
[
-0.15151888,
0.3275282,
0.54150508
],
[
-0.22727223,
-0.48404087,
0.42313113
],
[
0.54919278,
0.2006613,
0.35568586
],
[
-0.17886931,
0.04572432,
-0.04007979
],
[
-0.05529627,
0.13376726,
-1.06040368
],
[
-0.60028957,
0.09951803,
0.6977621
],
[
-0.64502539,
-0.25564884,
-0.85430144
],
[
0.76567331,
-0.40859011,
0.48915901
],
[
-0.1982265,
0.60653227,
-0.08909822
],
[
-0.0568474,
-0.38910976,
0.02065823
],
[
-0.14225747,
-0.30018765,
0.11462794
],
[
-0.52131351,
-0.22020398,
0.22797754
],
[
0.57286303,
0.34371092,
0.0194754
],
[
0.41995014,
0.49238737,
-0.16704727
],
[
-0.2831492,
-0.83946602,
-0.39059098
],
[
0.38662153,
-0.52247207,
-1.17144627
],
[
-1.26152688,
0.74908777,
0.81661935
],
[
-0.22679798,
-0.06046844,
0.04065811
],
[
0.35254463,
-0.12101839,
0.45819449
],
[
0.00867597,
0.27574207,
0.39070831
],
[
-0.36783955,
0.20739799,
0.74562183
],
[
-0.02901366,
0.27364238,
0.3165817
],
[
0.80618914,
-0.70604669,
-0.21487424
],
[
0.27125169,
0.63700456,
0.64517342
],
[
-0.68922226,
-0.50631445,
-0.55102445
],
[
1.35889372,
-0.50929635,
-0.16237959
],
[
0.31316986,
0.58557412,
0.74693456
],
[
1.08486932,
0.87516375,
-0.44717957
],
[
-0.17122892,
-0.11085426,
0.30217305
],
[
0.78283252,
0.69543097,
-0.09645086
],
[
0.3257167,
-0.09164842,
-0.46021925
],
[
0.64171535,
-0.06209987,
-0.58534997
],
[
-0.43074431,
0.25349294,
-0.011159
],
[
-0.92854487,
-0.93321963,
0.10931194
],
[
-0.53979689,
0.31523506,
-0.65892525
],
[
1.04160905,
-0.6537234,
0.57229866
],
[
-0.6248358,
-0.24922357,
-0.64977397
],
[
-0.2102438,
0.28522205,
-0.40735622
],
[
0.24039386,
0.02459794,
0.77518991
],
[
0.37372252,
0.87738248,
0.33907443
],
[
0.64884093,
0.21523158,
-0.24724343
],
[
0.24933226,
-0.01966008,
-0.33479515
]
] |
[
[
0.021485394121411962,
-0.005418030413941239,
0.0029663594002681884
],
[
-0.005418030413941239,
0.020554449205204633,
0.008604930212448148
],
[
0.0029663594002681884,
0.008604930212448148,
0.02340250624882917
]
] | true
| null | null | null | null | null | 2.381018
| 0.885659
| null |
CO_1466407199156485482641649
|
1466407199156485482641649474511776646223756809888120416609937628879684303576198170318330388768824298834705317149461995061594047964333202973782534474314689
|
6221774986537896430613225604361206134275259041000654131477233284080402300561321464678217227630969271234991082909081973623739502833090592785856517154941045
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20621698,
1.61926545,
8.93146462
],
[
1.04469123,
10.38331647,
6.192859
],
[
1.88152508,
5.57752842,
4.07427236
],
[
2.2343529,
6.9551836,
1.01093834
],
[
10.88474938,
5.31168118,
10.32175622
],
[
9.11378656,
8.6311095,
4.93297167
],
[
7.48271594,
0.15012369,
7.78082181
],
[
5.81807122,
2.52210515,
6.15399683
],
[
9.66514732,
2.56817077,
0.28814629
],
[
9.69248995,
0.756571,
5.37891459
],
[
1.37373063,
9.87259072,
9.57613999
],
[
5.94235718,
6.38850403,
4.61838538
],
[
4.43355225,
10.18410308,
5.96786431
],
[
6.26402467,
2.78098449,
9.91594801
],
[
5.29699071,
6.58165294,
9.50139531
],
[
10.92542971,
5.95656829,
7.14711322
],
[
7.29661243,
5.04595358,
1.15539907
],
[
3.90270636,
0.96918702,
3.01043747
],
[
8.38679418,
7.85443545,
8.16544682
],
[
10.10080618,
6.13597718,
2.26821229
],
[
2.43250777,
2.08872297,
5.8892847
],
[
4.17543324,
9.48963229,
0.24191152
],
[
0.46339858,
2.81872368,
3.3101365
],
[
9.22101861,
10.62889276,
10.90783538
],
[
2.67004926,
7.54527477,
7.00194881
],
[
3.07026158,
1.11842259,
11.09553556
],
[
3.10842415,
4.15693967,
8.65839751
],
[
3.71374372,
4.18988589,
0.70834371
],
[
7.2726698,
8.27951262,
0.36637015
],
[
7.52655926,
11.11617041,
2.31360651
],
[
3.52137054,
8.46198026,
3.69507205
],
[
8.5381043,
3.88594984,
4.86515286
],
[
0.93689542,
5.4464165,
8.79700732
],
[
7.59722326,
7.38129606,
5.09294346
],
[
5.79495383,
0.2170972,
6.39992162
],
[
10.54269731,
10.13757726,
5.37515419
],
[
3.82338012,
8.21944164,
1.75927072
],
[
0.1349439,
4.94961546,
3.34318616
],
[
10.17778685,
2.52339491,
4.29642287
],
[
3.63837773,
6.19471931,
8.26998424
],
[
9.88311339,
7.62875589,
6.66439515
],
[
8.03275523,
9.63528874,
7.21826597
],
[
1.28486684,
6.18129595,
6.06008402
],
[
8.36369277,
8.68824329,
10.00913527
],
[
9.24875765,
0.93966765,
7.27804261
],
[
1.22572896,
8.69780611,
7.74743113
],
[
3.55384228,
5.98018837,
11.07125951
],
[
2.85487707,
0.09619231,
6.31007476
],
[
9.54724068,
4.73252653,
0.59647221
],
[
1.87697275,
3.65299738,
4.77924076
],
[
2.60065044,
3.28495487,
10.46623677
],
[
4.81315339,
1.58756152,
10.39095621
],
[
8.62850393,
0.96315517,
1.16725681
],
[
5.653208,
3.92737589,
0.94154258
],
[
8.6104581,
9.64294627,
1.1805671
],
[
10.96511849,
9.84959253,
10.41451261
],
[
2.54340505,
5.07357899,
2.06945174
],
[
2.23679624,
8.50300796,
11.02563597
],
[
6.57929379,
4.45088873,
5.65990377
],
[
10.11004316,
7.68921083,
3.51484574
],
[
8.49391022,
10.73073557,
4.13989867
],
[
1.29193569,
0.75888925,
10.24162434
],
[
3.31185474,
10.56691819,
10.06734979
],
[
9.77902597,
6.36645118,
8.93618213
],
[
9.78030711,
4.71075521,
6.17526783
],
[
8.42827847,
6.96086899,
1.40828712
],
[
6.07659628,
9.6732168,
1.26644612
],
[
6.107488,
5.7849734,
2.82992169
],
[
5.23076892,
8.50902123,
4.80698434
],
[
2.33757475,
8.9432614,
5.46468325
],
[
10.11212066,
1.04722837,
10.25198998
],
[
6.6947418,
6.27363711,
11.03792117
],
[
4.11393292,
8.8477082,
7.37770176
],
[
0.59855798,
11.07378022,
8.04531687
],
[
5.16006822,
4.32204692,
9.28921219
],
[
1.87356743,
1.35365262,
3.64799675
],
[
1.46992588,
2.88479513,
7.83483431
],
[
0.29126985,
6.2969769,
0.60548883
],
[
3.64961585,
11.16675777,
1.27732589
],
[
5.88586997,
0.84181828,
2.70996792
],
[
4.30750986,
1.95516104,
4.81080636
],
[
6.70893886,
6.77094527,
8.19185385
],
[
7.69065274,
0.00197746,
9.69340821
],
[
3.71461179,
6.37056901,
4.75422432
],
[
0.37318443,
1.07265188,
5.88675798
],
[
1.71599467,
7.40048538,
3.08024903
],
[
8.69368737,
4.71510746,
3.05279254
],
[
10.98314132,
3.38883349,
10.04811402
],
[
3.42123986,
2.31746162,
1.54027378
],
[
7.77855273,
3.40089946,
10.96911635
],
[
11.23694513,
2.54744052,
1.49864176
],
[
3.82745638,
10.42401664,
3.95027756
],
[
7.68577707,
2.07975631,
5.15161558
],
[
5.36411887,
8.32189863,
10.40449129
],
[
6.54414861,
2.11118913,
8.03473189
],
[
3.94281807,
3.09488307,
7.12046442
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5643"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6081639853565322437959002
|
6081639853565322437959002953166538412948312111258806349977134079605245913857639349604567682828211054578564383245660288224318845660195202810098852625723764
| 2025-04-16T18:54:58
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.731627
|
[
[
-0.79410333,
0.49278939,
-0.16477813
],
[
-0.24440189,
1.19614098,
-0.4285186
],
[
0.44035997,
-1.97616336,
0.95822183
],
[
0.49018633,
1.17283159,
-0.33731032
],
[
0.58847725,
-0.70168888,
-0.25415075
],
[
-0.06430027,
-0.34000345,
-0.88755788
],
[
0.36949304,
-0.2488532,
0.88258372
],
[
-0.61504311,
0.32772563,
-0.19247537
],
[
0.49701272,
-0.31214245,
-1.55384775
],
[
0.6371656,
-0.27570088,
-0.24275275
],
[
1.99636154,
0.07233612,
-0.32049592
],
[
-1.25204696,
-0.73484814,
1.35860923
],
[
-0.29068661,
-0.13209622,
-1.03861069
],
[
-0.53792349,
0.25816588,
-0.11764709
],
[
-0.17364647,
0.63822087,
0.06381655
],
[
-0.07820188,
-0.81071432,
-0.26223743
],
[
-0.7012392,
-1.3589543,
-0.02005367
],
[
0.12681854,
0.64092445,
-0.45705815
],
[
-1.32927018,
0.38549916,
-0.77159669
],
[
1.48215891,
-0.05685802,
1.28921625
],
[
0.54351937,
-0.19959812,
0.10562259
],
[
-0.45430342,
-0.72950922,
-1.37546885
],
[
0.69654048,
0.33362148,
0.30442872
],
[
-1.00068504,
-0.25952205,
0.18965893
],
[
0.98410145,
-1.21603131,
1.96695463
],
[
0.59545905,
-0.53499243,
-0.08455143
],
[
0.27295611,
0.34672618,
-0.58759753
],
[
0.05694842,
-0.02669072,
0.48612809
],
[
-1.69347403,
-0.14622449,
0.20860616
],
[
-0.12833664,
-0.84335576,
1.16653326
],
[
-0.13976954,
0.099674,
-1.06093524
],
[
0.60912544,
1.01598662,
-0.63032962
],
[
0.41372736,
0.07335532,
-0.73173624
],
[
0.62662536,
0.14033699,
0.37152277
],
[
-0.24839733,
-0.19030188,
-0.30532142
],
[
0.66225357,
1.03460159,
0.32217964
],
[
-1.11757204,
-0.82435837,
1.52033385
],
[
-0.67704535,
0.2868205,
-0.61334948
],
[
0.06306272,
0.07444619,
-0.23373307
],
[
-0.06174227,
-0.22670045,
0.76517397
],
[
-0.17641262,
-0.46918334,
-0.35316708
],
[
0.29150364,
-0.26622102,
0.06034583
],
[
0.05299965,
1.23107658,
0.06787013
],
[
0.38377976,
0.59255095,
-0.05689723
],
[
0.25209881,
-0.39581729,
-0.15960009
],
[
-0.7254175,
0.23631528,
1.24327696
],
[
0.43071509,
-1.27847397,
-0.14074995
],
[
-0.53448301,
-0.24843221,
-0.3865235
],
[
-0.7093781,
-0.05307378,
0.43695431
],
[
0.2610615,
0.3018896,
0.06373612
],
[
-0.18792007,
-0.33715278,
0.75883553
],
[
-0.15281522,
-0.23262554,
0.62156931
],
[
-0.01451943,
0.38162645,
0.14535506
],
[
0.50745996,
0.47307359,
-0.60628847
],
[
0.31124202,
1.14823666,
0.45974239
],
[
-0.23201135,
0.19113614,
0.13789479
],
[
0.23234713,
0.06132754,
-0.21995553
],
[
-0.48309169,
0.84578547,
-0.58212075
],
[
0.34838687,
0.83401791,
0.59655255
],
[
-0.2135682,
0.09873277,
0.25233648
],
[
0.05255637,
0.09902695,
-0.37873464
],
[
0.47696493,
-0.15946258,
0.72720046
],
[
-1.61607803,
0.42220689,
-1.40067314
],
[
0.34808404,
-0.0075749,
-0.44290575
],
[
-0.3308228,
0.07525098,
0.50023384
],
[
0.17217213,
0.46722101,
-0.39752339
],
[
1.20135173,
0.35579999,
0.69840135
],
[
-0.03498934,
0.35814949,
-0.5287768
],
[
0.76236509,
-0.08756844,
-0.23673146
],
[
0.49408115,
-0.39870775,
-2.32068574
],
[
-0.01256524,
-0.7210029,
0.04692244
],
[
0.42756823,
-0.2908023,
-0.31148119
],
[
-0.95799087,
0.22972174,
-0.23011487
],
[
0.42847418,
-1.47593379,
1.22556402
],
[
0.08784143,
0.80914909,
0.03239401
],
[
-0.02975969,
0.57461461,
-0.22100857
],
[
0.10677217,
0.2067073,
0.29648337
],
[
-0.89400618,
-0.35408197,
0.05859358
],
[
0.62545771,
-0.50035409,
0.48177471
],
[
-0.31728325,
-0.60602521,
-0.42290442
],
[
-0.42331022,
-0.18101993,
-0.32051482
],
[
0.0690761,
0.22610651,
0.4411976
],
[
0.1241444,
-0.03767005,
-0.55826441
],
[
0.242845,
0.44982411,
-0.75191698
],
[
0.16488965,
-0.64797576,
0.14024775
],
[
0.18967962,
1.62715615,
-0.28347286
],
[
0.30485098,
-0.19944661,
0.31227752
],
[
0.03717236,
0.99003286,
-0.27957972
],
[
-0.2948202,
0.44875215,
-0.74599411
],
[
-0.31796926,
0.71680397,
0.22791705
],
[
0.04284457,
0.23111701,
0.26198968
],
[
-0.27473961,
-0.99935379,
1.42113918
],
[
-0.47639315,
-1.60407536,
0.40790126
],
[
-0.37529474,
-0.25723265,
0.45594354
],
[
-0.39207858,
0.61341853,
0.69434721
],
[
0.11948251,
0.11546198,
-0.19502258
]
] |
[
[
0.043549694824007765,
-0.0014529522836487518,
-0.0008242996950864008
],
[
-0.0014529522836487518,
0.036431624205610184,
0.007666624703253191
],
[
-0.0008242996950864008,
0.007666624703253191,
0.028268531273028547
]
] | true
| null | null | null | null | null | 2.513185
| 0.99256
| null |
CO_7046112455020478204718985
|
7046112455020478204718985782038817145800030110814062000711725905272885774129288323955165673081895611593453474602932055280215096537645467101690600028949807
|
10434640519139030768501114835471998662006867979606157313413441231005745026959650588678348264829270812323584838725349426885690110041428994551086460757109303
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25710312,
1.50440091,
8.49686542
],
[
0.95735908,
10.31887806,
6.48865715
],
[
1.85260492,
5.60917015,
3.8981657
],
[
2.26931431,
7.03186495,
0.9629782
],
[
11.0300179,
5.16375508,
10.21477693
],
[
9.22421705,
8.58664384,
4.77819924
],
[
7.55058709,
0.43348166,
8.27401065
],
[
5.90550261,
2.57534588,
6.3352795
],
[
9.7657568,
2.35054946,
0.25160305
],
[
9.60106829,
0.75242688,
5.46581372
],
[
1.46545909,
9.98707856,
9.73709779
],
[
5.97040632,
6.59616836,
4.35865587
],
[
4.5259546,
10.77205637,
6.07621085
],
[
6.14494021,
2.56577389,
10.27128771
],
[
5.22032047,
6.45155253,
9.52813396
],
[
10.90810762,
6.01354291,
7.04243508
],
[
7.17081611,
4.90746284,
1.25560102
],
[
3.96823909,
1.03212766,
3.07463195
],
[
8.50793711,
7.86998322,
8.36253399
],
[
10.09334227,
5.91332952,
2.01778094
],
[
2.36022705,
2.11305103,
5.96921615
],
[
4.2768879,
9.67598279,
0.2791888
],
[
0.68068091,
2.51992365,
3.17106128
],
[
9.58845589,
10.38209276,
11.13632602
],
[
2.88553177,
7.63707971,
6.61072004
],
[
2.55768481,
1.32223952,
0.05365166
],
[
2.83343045,
4.24128138,
8.54434462
],
[
3.70428343,
4.22101168,
0.41796969
],
[
7.30034098,
8.14305883,
0.2773703
],
[
7.44468275,
11.01870942,
2.21620625
],
[
3.43377057,
8.58729801,
3.73668164
],
[
8.54194604,
3.82646346,
4.74598026
],
[
0.86569656,
5.33733151,
8.56567273
],
[
7.61698052,
7.41595293,
4.94238426
],
[
6.09655815,
0.41572655,
6.85454512
],
[
10.47067954,
10.07686265,
5.48568677
],
[
3.69924076,
8.47883625,
1.71453803
],
[
0.23974803,
4.65799315,
3.11331263
],
[
10.22325178,
2.19010783,
4.14830678
],
[
3.63110393,
6.22692062,
7.97305891
],
[
9.8729586,
7.76557665,
6.76002925
],
[
7.96686901,
9.8250628,
7.93150892
],
[
1.21849674,
6.11207443,
5.89987477
],
[
8.63027655,
8.64546687,
10.22393302
],
[
9.28088939,
1.19006546,
7.42999059
],
[
1.81801354,
8.89836353,
7.84811017
],
[
3.6529626,
6.23876917,
11.07831283
],
[
2.82637316,
0.13415265,
6.81031625
],
[
10.17072231,
4.39563066,
0.56446747
],
[
1.9477744,
3.56929477,
4.64081064
],
[
2.17081735,
3.87585555,
10.40043848
],
[
4.15595672,
2.14545592,
10.59971713
],
[
8.93377789,
0.55843573,
1.18506811
],
[
5.56065645,
3.63483668,
0.87653871
],
[
8.57815461,
9.32146913,
1.29664504
],
[
0.04023599,
9.72226627,
11.05451534
],
[
2.80086468,
5.23202854,
2.01714094
],
[
2.47131239,
8.52805488,
10.86826046
],
[
6.5648238,
4.18483359,
5.21776192
],
[
10.09759233,
7.41703683,
3.45022255
],
[
8.3368107,
10.47909502,
4.07977331
],
[
1.18367038,
0.81680184,
9.92282879
],
[
3.342498,
10.89360999,
10.36579249
],
[
9.78170971,
6.25167183,
9.0477602
],
[
9.8515863,
4.75313034,
5.94402478
],
[
8.41261854,
6.60397397,
1.22338046
],
[
6.1193787,
9.80415729,
1.09808956
],
[
6.11341098,
5.55949358,
2.77631615
],
[
5.32888646,
8.26889491,
3.71469891
],
[
2.05509391,
9.04009111,
5.40279875
],
[
9.67569978,
0.80298115,
10.07282706
],
[
6.42427063,
6.18991796,
11.19236924
],
[
4.57784632,
8.83566432,
6.53387169
],
[
0.06087005,
10.81069422,
8.18541549
],
[
4.80579825,
4.33623435,
9.59823896
],
[
1.93259405,
1.09075095,
4.03897333
],
[
1.48475332,
2.77629337,
7.73752151
],
[
0.39341153,
6.4440484,
0.41744649
],
[
3.28843101,
11.31520853,
1.42866841
],
[
6.02848171,
0.99366769,
2.73112166
],
[
4.46632434,
1.61070541,
5.14324995
],
[
6.85483153,
6.81251351,
8.31583211
],
[
6.74179422,
0.67015825,
10.12235408
],
[
3.65643568,
6.63357809,
4.8963498
],
[
0.28880703,
1.1250182,
6.21979739
],
[
1.72538279,
7.3317397,
3.00509457
],
[
8.64469612,
4.54068777,
2.81178263
],
[
10.68681826,
3.05610904,
9.82372603
],
[
2.99802334,
2.481573,
1.8420502
],
[
7.87470142,
3.08768756,
11.30171776
],
[
0.20133609,
1.91824891,
1.30682589
],
[
4.07790903,
10.56171951,
4.00573322
],
[
7.94319206,
2.10057651,
5.38092082
],
[
5.52733782,
8.42185189,
10.3343847
],
[
6.75116365,
2.47702679,
8.17820797
],
[
3.9568777,
3.17085428,
7.09876119
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1875"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1154729385825111027846508
|
11547293858251110278465081347622934998020342567861152974862989430414194447470369667331925508104095952559603804880972757264796482789487924014589891765433324
| 2025-04-16T20:38:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.280604
|
[
[
0.98925888,
-0.97576033,
-0.0672866
],
[
1.11425589,
0.0287111,
-1.13338588
],
[
-0.63625073,
0.34639966,
-0.13402815
],
[
-0.19764676,
-0.42203011,
-0.22581572
],
[
0.36831074,
0.92665804,
0.85606214
],
[
0.76357457,
0.60319026,
-1.82374104
],
[
-1.23469846,
-1.06263146,
-0.07405826
],
[
-0.07702097,
0.23048571,
-0.61682027
],
[
-0.3088235,
0.40399867,
0.64878165
],
[
-0.28260697,
-0.64490117,
1.27224582
],
[
0.85783277,
-0.70866308,
0.80486256
],
[
1.67401528,
-0.09632343,
-0.26926339
],
[
-0.44218956,
0.09481462,
-0.02333011
],
[
-0.42057889,
1.29913048,
-0.5051057
],
[
-0.79743565,
-0.44101973,
-0.61292557
],
[
0.29452995,
-1.00666012,
0.69841512
],
[
-0.51842531,
0.32640904,
0.21385815
],
[
-1.66495288,
-1.39349163,
-0.37860212
],
[
0.16299122,
0.12018106,
0.60300633
],
[
0.17763557,
0.48530903,
0.25701706
],
[
0.29227671,
-1.07699363,
-0.27985912
],
[
0.22967921,
1.15910342,
-1.3796929
],
[
0.55679692,
-1.65562332,
-0.74537199
],
[
-0.79275776,
-0.56846369,
-0.22169069
],
[
0.37128659,
0.81798752,
-0.75195806
],
[
-0.45967656,
-0.00858887,
0.09116448
],
[
0.6954565,
0.2495608,
0.80374146
],
[
0.68114763,
-0.6348989,
0.32471987
],
[
0.54064911,
0.76889364,
-0.33060719
],
[
0.51867887,
-0.52840033,
0.57414743
],
[
-0.12755939,
0.3349671,
0.3256099
],
[
-0.73716609,
1.26480329,
-1.00783357
],
[
0.33201026,
0.32723461,
-0.60700714
],
[
-1.3780784,
-0.49286164,
0.00679042
],
[
0.80897336,
-0.15039638,
0.50631512
],
[
-0.40755205,
0.7026929,
-0.11017789
],
[
-0.35562434,
0.01523101,
0.97665392
],
[
0.04696653,
1.08040924,
-0.15508638
],
[
-0.50207614,
-0.31294111,
-0.44680547
],
[
-0.48083865,
0.17422527,
-0.1594845
],
[
0.11608883,
0.39534459,
0.62524144
],
[
0.19984848,
0.72109117,
0.03774928
],
[
0.78602466,
0.52790289,
0.1064437
],
[
-0.52375299,
0.60041033,
-0.22091441
],
[
0.65569499,
0.18585733,
-0.6723277
],
[
0.45312316,
-0.57962303,
0.11638732
],
[
0.16833198,
0.3776217,
-0.17393957
],
[
0.19724728,
-0.12582809,
-0.05879862
],
[
0.60057662,
0.43716113,
0.10487722
],
[
0.10851393,
-0.83029824,
-0.24800375
],
[
-0.58205224,
-0.13587813,
0.28086287
],
[
0.83754997,
0.52298313,
0.70378887
],
[
0.39125903,
0.25461723,
-0.41150712
],
[
-0.28190361,
-0.0068241,
0.06063684
],
[
-0.00909529,
0.12147441,
-0.13808238
],
[
0.79977868,
0.08408363,
-0.47703619
],
[
-0.86765369,
0.45144974,
1.35290738
],
[
0.08584697,
0.2320906,
0.38993617
],
[
-0.01846562,
-0.00644751,
0.40689212
],
[
-0.46098145,
-0.36696026,
-0.53601894
],
[
0.03242789,
0.63908698,
-0.53357266
],
[
-0.49876465,
-0.36389264,
0.28354782
],
[
-0.41034488,
-0.86517944,
0.14904867
],
[
-0.01997643,
0.22450548,
-0.11917192
],
[
-0.36540978,
-1.04390593,
0.19676202
],
[
-0.28074247,
-0.64885162,
0.44330373
],
[
-0.92489758,
-0.73449664,
-0.53706341
],
[
-0.616332,
0.21530995,
0.62968367
],
[
-0.12734827,
0.0983197,
-0.23737971
],
[
1.09496666,
-0.4451765,
-0.04355672
],
[
0.04026708,
-0.01584958,
0.54053103
],
[
0.78700672,
-0.21426665,
0.69229822
],
[
-0.69743866,
-0.55185177,
0.24513964
],
[
-1.09978197,
1.02009172,
0.86050872
],
[
-0.00681533,
0.90879664,
0.65703925
],
[
0.07837511,
1.65191352,
0.37098189
],
[
-0.83630721,
0.20195972,
0.75068973
],
[
-0.53804716,
-0.70019015,
0.29412412
],
[
0.62228018,
-0.36685777,
0.24785835
],
[
-0.15174086,
0.66442625,
0.24926776
],
[
-0.10919037,
-0.07800265,
-0.74660949
],
[
-0.28762012,
0.14982639,
0.02970132
],
[
0.87856555,
-1.34334448,
-0.73435068
],
[
-0.21875105,
0.05709949,
-0.25583996
],
[
-0.51537873,
-0.43263815,
0.39658981
],
[
0.1682264,
-0.46768486,
-0.63137823
],
[
0.09736927,
0.26989385,
-0.76482445
],
[
-0.58167884,
0.12960488,
0.19704806
],
[
0.20139979,
0.24798661,
-0.07941156
],
[
0.52722463,
-1.48993132,
-0.58785004
],
[
0.03658677,
0.63372815,
0.25045343
],
[
0.433997,
0.4331622,
-0.84025825
],
[
0.1610955,
-0.36553728,
-0.24286476
],
[
0.24200671,
0.70860395,
0.61755167
],
[
0.37742684,
-0.37782881,
0.31323884
],
[
0.25250276,
-0.15836821,
-0.31238995
]
] |
[
[
0.04620935516025226,
-0.0003299231889528269,
0.0009541413538019842
],
[
-0.0003299231889528269,
0.03193441370056472,
0.008772145934186884
],
[
0.0009541413538019842,
0.008772145934186884,
0.037718045567176964
]
] | true
| null | null | null | null | null | 2.203912
| 0.945687
| null |
CO_6232509490590328965525941
|
623250949059032896552594102824852469928113536104256295430953264831280916751277989565347274303908519926876563345184418250357779256763279424202434672474045
|
1805076445147711832535876975857684107301617575156512834135682065877116613938647750411234024707428199007812042570923429019179854916791490205936052810442772
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19781988,
1.50177268,
8.30104783
],
[
0.93908826,
10.31277506,
6.43073935
],
[
2.12124014,
5.59982543,
3.94288378
],
[
2.30410544,
7.12072568,
0.96804772
],
[
11.1731346,
4.97607381,
10.07321374
],
[
9.19682118,
8.45879054,
4.8494339
],
[
7.65103681,
0.60067672,
8.4398064
],
[
5.8761244,
2.66780522,
6.42181359
],
[
9.70833138,
2.30924486,
0.01533738
],
[
9.66246154,
0.72005031,
5.27465201
],
[
1.38694519,
10.1132006,
9.70778326
],
[
5.92155137,
6.43997418,
4.4393489
],
[
4.50844228,
10.79789341,
6.09733355
],
[
5.9996829,
2.71225637,
10.29013182
],
[
5.23722257,
6.44740875,
9.59874199
],
[
10.88100009,
6.17792076,
6.98002953
],
[
7.36734825,
4.83852751,
1.22548504
],
[
4.01415572,
1.12900575,
3.09274813
],
[
8.355181,
7.97011686,
8.36542189
],
[
10.29730172,
5.89752876,
2.05129659
],
[
2.4072388,
2.14962066,
5.89990003
],
[
4.20397952,
9.60031136,
0.28707621
],
[
0.73004603,
2.66142294,
3.0686802
],
[
9.41309393,
10.32785469,
11.24593819
],
[
2.7511846,
7.57541705,
6.81874499
],
[
2.56973628,
1.20806132,
0.0190188
],
[
2.77505177,
4.27276587,
8.41795929
],
[
3.57573279,
4.24158898,
0.33631523
],
[
7.21450468,
7.98469844,
0.47028899
],
[
7.44161992,
10.8900635,
2.34563028
],
[
3.49248857,
8.56515044,
3.80721614
],
[
8.72727439,
3.75725486,
4.82790107
],
[
0.90809525,
5.26879475,
8.33157112
],
[
7.67931209,
7.2945995,
5.01083605
],
[
5.98216084,
0.58861573,
6.91449148
],
[
10.5402465,
10.08207696,
5.45652858
],
[
3.78232534,
8.38184498,
1.74752186
],
[
0.38028262,
4.63246144,
2.95094781
],
[
10.39601984,
2.36207683,
4.28850601
],
[
3.65073635,
6.24308233,
8.07211601
],
[
9.68181355,
7.79178972,
6.72860255
],
[
7.80122622,
9.87328443,
8.13384983
],
[
1.2278221,
6.31608192,
5.84507758
],
[
8.5720609,
8.51865282,
10.37061502
],
[
9.32858794,
1.07119422,
7.33959482
],
[
1.63577691,
8.83674776,
7.94485434
],
[
3.61834255,
6.17248076,
11.04362571
],
[
2.75093195,
0.1463761,
6.71215317
],
[
10.0301355,
4.33108609,
0.42024466
],
[
1.99143826,
3.74213591,
4.7162991
],
[
1.97227263,
4.09927282,
10.32970288
],
[
3.93151978,
2.213744,
10.48995394
],
[
8.71876148,
0.58482883,
1.17553508
],
[
5.52485971,
3.78660531,
0.76780618
],
[
8.60969347,
9.30298508,
1.48590497
],
[
11.25301088,
9.9486571,
11.12354063
],
[
3.00880658,
5.28228745,
1.97121252
],
[
2.38577213,
8.61865254,
10.88360498
],
[
6.69492115,
4.27358069,
5.28524911
],
[
10.22532916,
7.31123514,
3.59770419
],
[
8.35894773,
10.42050844,
4.20617801
],
[
1.14670579,
0.93409102,
9.88694175
],
[
3.26779072,
10.92164043,
10.23446701
],
[
9.95492189,
6.20367657,
8.92257885
],
[
9.87039608,
4.96587982,
5.90820924
],
[
8.59704539,
6.59855312,
1.15241022
],
[
6.2140132,
9.76976395,
1.16256014
],
[
6.32585909,
5.78882285,
2.64723483
],
[
5.4282439,
8.22605991,
3.88679944
],
[
1.92399662,
8.94241701,
5.31309454
],
[
9.36292429,
0.69193625,
9.88313831
],
[
6.5594647,
6.09218823,
11.06326028
],
[
4.37071969,
8.89188348,
6.53027626
],
[
0.15225161,
10.70991503,
8.19444424
],
[
4.71227722,
4.30999794,
9.47807253
],
[
1.93511736,
1.1326167,
3.91475341
],
[
1.59410195,
2.70669991,
7.66297476
],
[
0.4110854,
6.43425831,
0.47237703
],
[
3.39069154,
11.28405793,
1.42940721
],
[
5.90884947,
0.75053835,
2.68224212
],
[
4.41545941,
1.70534353,
5.11240876
],
[
6.79282059,
6.86854765,
8.33050229
],
[
6.51705297,
0.87793304,
10.13806103
],
[
3.76658939,
6.51619283,
4.89591452
],
[
0.36092427,
1.08759783,
6.17215651
],
[
1.83361546,
7.42570133,
3.05818711
],
[
8.75980776,
4.45014121,
2.94863488
],
[
10.66531092,
3.03905354,
9.57575116
],
[
2.80235973,
2.50316067,
1.73734679
],
[
7.79828212,
3.27583753,
11.27779768
],
[
11.26058741,
1.90480187,
1.30990911
],
[
3.9257544,
10.54914688,
4.19090691
],
[
7.9711313,
1.97584823,
5.36070992
],
[
5.36464581,
8.27936761,
10.4723442
],
[
6.72586702,
2.71698431,
8.23900891
],
[
3.96762434,
3.32776562,
6.98590776
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2991"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1155060988431531316536747
|
11550609884315313165367472684536138717683889176720815373927953350759812132773118966265300949327039215677884857816964130946443018364740724850995343513007636
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.881445
|
[
[
0.04686047,
-0.82076712,
-0.07471839
],
[
-0.94709473,
-1.17671732,
0.04272278
],
[
0.64074478,
-0.99924998,
0.4755681
],
[
-1.02696671,
-0.85499777,
-1.64352852
],
[
0.26182034,
1.0888868,
-1.58430659
],
[
0.27596902,
0.24127181,
0.48256511
],
[
-1.41007349,
0.08659445,
1.31479848
],
[
2.01249544,
-1.14610227,
0.41946316
],
[
-0.5266167,
-1.02486371,
0.00608148
],
[
0.48647461,
-0.27304203,
-0.09128833
],
[
-1.0897855,
-0.86688794,
-0.06874398
],
[
-0.19040939,
0.54533834,
-0.42393888
],
[
0.88702109,
-1.21854948,
-0.64966323
],
[
-1.66950911,
-1.07740616,
-0.65317513
],
[
0.86299448,
-0.67526042,
-0.02157902
],
[
-1.77825651,
0.15319642,
0.16685563
],
[
-0.60288928,
0.32242029,
-0.00711796
],
[
0.50092675,
-0.56115448,
0.40586625
],
[
-0.15664108,
-2.0573627,
0.26454491
],
[
0.84212145,
1.00482971,
0.70534488
],
[
-0.74721652,
-0.31966983,
-1.39190843
],
[
-0.22206285,
1.95397857,
-0.91366562
],
[
-0.69250714,
0.25643559,
0.64651841
],
[
0.50669283,
0.55615625,
-0.9072318
],
[
-0.48989995,
-0.68498342,
0.22863035
],
[
0.36455886,
-0.53899043,
-1.4245327
],
[
-0.15447451,
-0.56726542,
0.9270072
],
[
-0.52594355,
0.64887844,
0.27506342
],
[
0.08904846,
0.09051001,
-0.95659589
],
[
-1.26995734,
0.37231453,
1.00531647
],
[
-0.4767568,
0.59793648,
0.54221966
],
[
0.08721969,
-1.26746381,
1.51481411
],
[
-0.30428234,
0.17841232,
0.46137605
],
[
-0.33976187,
-0.05957953,
-0.48428693
],
[
-0.01147472,
0.27484689,
0.19771141
],
[
-0.23952425,
0.18009479,
-0.04637434
],
[
0.38124407,
-0.08778105,
0.41305556
],
[
0.18192901,
-0.91039858,
-0.02719913
],
[
-0.04855029,
0.08213952,
-0.18856017
],
[
0.05867012,
0.57710024,
-0.10904114
],
[
0.31567254,
0.54585859,
-0.26126145
],
[
-0.24569473,
1.05382926,
-0.16838578
],
[
0.5924444,
0.15773753,
0.0217453
],
[
0.00039026,
0.03546126,
0.85459963
],
[
0.10797787,
-0.45963732,
-0.1146315
],
[
-0.70340543,
-0.51021793,
-0.03745052
],
[
0.46379806,
0.73546258,
-0.45310331
],
[
0.42695686,
1.13941759,
0.24307337
],
[
0.04582635,
-0.91837952,
-0.46102299
],
[
0.75661107,
0.65992979,
0.58784678
],
[
-0.26813527,
-0.00794643,
0.1095868
],
[
-0.58791209,
0.59907737,
0.69202036
],
[
0.48563993,
0.73283043,
-0.12975013
],
[
1.40667078,
-0.15984826,
0.16688039
],
[
0.3674044,
0.24101107,
0.61787283
],
[
0.65077476,
0.52425714,
-0.22201933
],
[
0.0455724,
-1.21059011,
0.69260695
],
[
0.35813327,
-0.10570272,
-0.25556696
],
[
0.010358,
-0.01610148,
0.15142386
],
[
-0.3680558,
-0.27493089,
0.16745136
],
[
-0.20577866,
-0.02856375,
-1.0665499
],
[
0.25093818,
0.40136187,
0.72241145
],
[
0.31598629,
-0.13784789,
1.00676414
],
[
0.45405654,
-0.69412305,
0.24559019
],
[
-0.60713272,
0.00541881,
-0.55632222
],
[
-0.71845785,
-0.14944151,
0.12000004
],
[
-0.03031162,
0.18853232,
0.18976529
],
[
0.33038078,
0.15170539,
0.22904241
],
[
0.287797,
-0.76225663,
-0.22162328
],
[
0.75237198,
-0.52098295,
0.00574855
],
[
0.27335856,
0.36540318,
-0.07408281
],
[
-0.39716938,
-0.67297188,
-0.47624016
],
[
0.36091345,
1.05736183,
-0.37095919
],
[
0.20231629,
0.68303629,
-0.163683
],
[
-0.34464509,
0.05748427,
0.23604288
],
[
0.11347723,
0.04690878,
-0.22026204
],
[
0.00100792,
-0.28206468,
0.54242487
],
[
-0.16820898,
0.50326129,
-0.1571293
],
[
0.03077546,
-0.54075718,
-0.2111025
],
[
0.5761715,
-0.57101776,
0.66749435
],
[
0.50125052,
0.59549816,
0.00699941
],
[
0.24024012,
0.52332987,
0.28271833
],
[
1.07396297,
-0.0288559,
-1.6781061
],
[
0.34289194,
0.27522239,
0.29047829
],
[
-0.57747636,
0.42326742,
-0.1644066
],
[
-0.00972159,
1.68991164,
-0.4628903
],
[
-0.52724631,
-0.18677769,
0.25831478
],
[
0.12255849,
-0.47861272,
-0.52409313
],
[
-0.18185626,
0.25398976,
0.75027547
],
[
0.74922365,
0.36148201,
0.59634863
],
[
0.31011212,
0.43343723,
-0.11385435
],
[
-0.14607008,
0.31097253,
0.09626921
],
[
-0.25026843,
1.3980161,
-0.44972778
],
[
-0.34226013,
0.33494432,
0.42335524
],
[
0.65245428,
0.13882385,
-0.60573803
],
[
-0.91507578,
0.10992234,
-0.17245903
]
] |
[
[
0.03533877644009621,
-0.005477333938138563,
-0.004228019590385475
],
[
-0.005477333938138563,
0.03284409672868945,
0.0031888486910069385
],
[
-0.004228019590385475,
0.0031888486910069385,
0.03032229003924809
]
] | true
| null | null | null | null | null | 2.353643
| 0.980038
| null |
CO_1278481166894864390809849
|
12784811668948643908098499205519413996334704835915908277365366180364660870129319278941408223749245738684474637539388477776677051174290439869496816070236211
|
13274667558090183249263036361657532027135774010268181989218346516497361636353016237784350236509412217341112314493014635181052552124710271190576775626356482
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1710375,
1.47407691,
8.47500482
],
[
1.00843474,
10.40345656,
6.50066319
],
[
1.81466905,
5.61923918,
4.1280262
],
[
2.33977789,
7.06853213,
1.22726151
],
[
11.32829757,
5.02006669,
10.33393152
],
[
9.31255334,
8.50935659,
4.68771192
],
[
7.6075532,
0.53915227,
8.17262839
],
[
5.71111753,
2.73295716,
6.23627747
],
[
9.66212075,
2.4212326,
0.06358529
],
[
9.58614931,
0.71167618,
5.32457942
],
[
1.42232137,
10.01350576,
9.78227766
],
[
6.09953454,
6.34932984,
4.50173745
],
[
4.46367605,
10.83133428,
6.02976603
],
[
6.12633403,
2.73938351,
10.16225948
],
[
5.16597386,
6.52558186,
9.52678914
],
[
10.95125248,
5.97941127,
7.12713424
],
[
7.27186676,
4.89455475,
1.19177237
],
[
3.8570946,
0.94814725,
2.96187108
],
[
8.42612665,
8.05058261,
8.25424138
],
[
10.1917375,
5.91155191,
1.99523412
],
[
2.3774346,
2.14018213,
6.07195717
],
[
4.13542825,
9.47542481,
0.23954523
],
[
0.79171278,
2.57298922,
3.05321548
],
[
9.30967155,
10.32004738,
11.14500265
],
[
2.88181715,
7.74832571,
6.77281363
],
[
2.67401664,
1.22637962,
11.23526076
],
[
2.8900483,
4.37065693,
8.49883098
],
[
3.5873739,
4.22005026,
0.49731461
],
[
7.16052526,
8.08500349,
0.44963748
],
[
7.39527242,
10.90813028,
2.27491508
],
[
3.63450563,
8.4268344,
3.85732629
],
[
8.77706244,
3.80211342,
4.66876144
],
[
1.04675729,
5.3464544,
8.46594322
],
[
7.84624657,
7.15638929,
4.93661231
],
[
6.06299968,
0.44983711,
6.76337883
],
[
10.59939038,
10.13199632,
5.43979178
],
[
3.74961466,
8.37503977,
1.86471655
],
[
0.19523944,
4.84281767,
3.14406171
],
[
10.35422297,
2.24535707,
4.21502741
],
[
3.60140623,
6.28512516,
8.09542249
],
[
9.74647333,
7.62717803,
6.64287557
],
[
8.04904905,
9.91143081,
7.80194474
],
[
1.16871243,
6.41311635,
5.92332535
],
[
8.27467898,
8.77549024,
10.18235062
],
[
9.35206707,
1.27364526,
7.358737
],
[
2.0345523,
9.04520901,
8.037037
],
[
3.55549051,
6.12922034,
11.15638228
],
[
2.77129489,
0.10794626,
6.75656909
],
[
9.87860706,
4.58843888,
0.40395889
],
[
1.81491717,
3.53383849,
4.66499889
],
[
2.05939903,
3.93218562,
10.41047658
],
[
4.20721807,
2.04039155,
10.42277435
],
[
8.62398276,
0.55375968,
1.12367712
],
[
5.46850573,
3.84413643,
0.69926636
],
[
8.47937236,
9.34675691,
1.39332146
],
[
11.0646145,
9.64608785,
10.98743204
],
[
2.87924705,
5.28905244,
2.1067467
],
[
2.24778341,
8.63916503,
11.16215242
],
[
6.69658807,
4.28360938,
5.27036955
],
[
10.2601928,
7.55029807,
3.31538628
],
[
8.40019897,
10.52542031,
4.19389621
],
[
1.11133188,
0.80001054,
9.95520287
],
[
3.26250503,
10.78324951,
10.12025199
],
[
10.03941168,
6.45437846,
8.97452598
],
[
9.97083346,
4.57687017,
6.10275236
],
[
8.46746002,
6.69608775,
1.27759599
],
[
6.03671909,
9.66816008,
1.20356881
],
[
6.16506523,
5.60007162,
2.71635427
],
[
5.55016642,
8.1988401,
4.00059311
],
[
2.04925058,
9.05720032,
5.33804221
],
[
9.54576002,
0.76854702,
9.978221
],
[
6.56609758,
6.21508894,
11.12790035
],
[
4.46987037,
8.84432723,
6.55002061
],
[
0.03792001,
10.61093214,
8.27863583
],
[
4.82410771,
4.44083364,
9.4710763
],
[
1.87094101,
1.13210053,
3.89283469
],
[
1.58230189,
2.8580013,
7.76502649
],
[
0.50301474,
6.17946441,
0.62722899
],
[
3.31910022,
11.23387403,
1.33346155
],
[
5.76863495,
0.92346854,
2.41037028
],
[
4.28471854,
1.57642264,
5.09820309
],
[
6.75010615,
6.94780987,
8.28415853
],
[
6.67581329,
0.796819,
10.03369774
],
[
3.70436126,
6.50746545,
4.90140357
],
[
0.47060758,
1.06604721,
6.38398094
],
[
1.81279265,
7.30546817,
3.18100839
],
[
8.79192081,
4.50592622,
2.79852886
],
[
10.69287787,
3.1444613,
9.77496489
],
[
2.77923521,
2.44944613,
1.59632821
],
[
7.7604455,
3.19603036,
11.22764039
],
[
11.10526561,
2.04303485,
1.39205187
],
[
4.08534269,
10.47506125,
4.05270882
],
[
7.96469499,
1.90629816,
5.23289435
],
[
5.33407902,
8.33828025,
10.40689859
],
[
6.50525313,
2.61130588,
8.11435156
],
[
3.99669019,
3.40296167,
6.94630576
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1523"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1156829871771628340840324
|
11568298717716283408403249568433648520371214802424686837598212626502520516453292334014713185145504726697698367462316223800438364720952322862530065622923216
| 2025-04-17T18:06:06
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.738889
|
[
[
-0.7618966,
-0.9744537,
-0.4386708
],
[
-0.66870982,
0.66978284,
-1.25181862
],
[
0.11834403,
0.08958278,
-0.24332483
],
[
0.86289392,
-0.91698084,
-0.73472777
],
[
-0.03215636,
-0.93747517,
-0.4268894
],
[
0.33287355,
0.63100127,
0.27860005
],
[
0.50743726,
0.87544363,
-0.78890098
],
[
0.10964465,
0.15625031,
0.67386444
],
[
0.90897663,
-0.36093221,
0.13510773
],
[
0.15571117,
0.17236011,
-0.20566665
],
[
-0.55049874,
-0.00099653,
-0.53219579
],
[
-0.44521052,
0.94660795,
-1.1641446
],
[
0.51175022,
-1.04563416,
-0.65570152
],
[
0.2055048,
0.2231888,
0.09163602
],
[
0.17255674,
0.26030772,
-0.19658951
],
[
0.97022664,
1.53505357,
-0.26569253
],
[
-0.26783965,
0.09599427,
0.51379282
],
[
-0.62233597,
0.26643736,
0.35182091
],
[
-1.400879,
0.66480078,
0.81183411
],
[
-0.30816881,
0.02760252,
0.41515076
],
[
-0.93448376,
0.78449489,
-0.46007792
],
[
0.88752801,
-0.20542586,
0.54013345
],
[
0.69449044,
-0.70823826,
1.43664398
],
[
0.67850667,
-0.40958979,
0.12916304
],
[
-0.14272034,
-0.48828223,
-0.63867472
],
[
0.60120194,
0.12521891,
0.26558873
],
[
-0.52704946,
-1.08170265,
0.02037671
],
[
-0.71256289,
0.15492234,
-0.18482478
],
[
0.21827069,
1.24854687,
0.44024179
],
[
-0.35690325,
-0.64416686,
0.60753909
],
[
-0.82343093,
-0.30862944,
-0.11348719
],
[
0.06440963,
-0.47467379,
-0.1356698
],
[
0.64521444,
-0.16302931,
0.38617262
],
[
-0.98358042,
-0.69291177,
0.04716957
],
[
0.23289128,
0.03777077,
0.04711927
],
[
1.74265807,
-0.3826735,
0.72407502
],
[
1.1076023,
1.18295737,
0.53283314
],
[
-0.56119899,
0.52411388,
-0.21386892
],
[
0.41806685,
0.27433168,
-0.05178523
],
[
-0.10237341,
0.47896206,
-0.59508256
],
[
0.56368196,
-0.48668964,
-0.8012728
],
[
-0.05116536,
-0.64580691,
0.47701369
],
[
-0.16164774,
-0.09927333,
-0.01231767
],
[
0.22629716,
0.03437782,
-0.17598944
],
[
-0.39505811,
0.11697133,
0.60830201
],
[
0.16152728,
0.38401189,
0.86563069
],
[
-0.12667357,
-0.38050063,
0.04534753
],
[
-0.57337431,
0.17540088,
0.79375659
],
[
0.88676416,
0.78179335,
-0.19080543
],
[
0.25880596,
-0.7405568,
0.82406275
],
[
0.16615922,
0.13651521,
-0.43403945
],
[
-0.06466625,
0.32492969,
-0.25080559
],
[
0.76372102,
0.46886529,
-0.81977955
],
[
0.84373421,
0.52109695,
-0.26313417
],
[
0.02904341,
0.08434029,
-0.66541882
],
[
-0.01562816,
0.76753925,
-0.13074785
],
[
0.6779685,
0.4164527,
-0.58169027
],
[
-0.08508191,
0.76167554,
-0.47324271
],
[
0.16133791,
0.54991635,
-0.36700879
],
[
0.17151017,
-0.73538088,
-0.48723836
],
[
0.03249975,
0.20380385,
-0.75140314
],
[
-0.16162422,
-0.20943973,
-0.24100564
],
[
-0.13568431,
-1.02217461,
0.65452661
],
[
-0.22396929,
-0.10841582,
0.85968552
],
[
-0.11725306,
-0.33605624,
-0.05600565
],
[
0.20772096,
-0.35621379,
-0.18954649
],
[
-0.33138463,
-0.24340866,
-0.21568868
],
[
0.00445982,
-0.50817069,
-0.06098219
],
[
0.50676694,
-0.56972339,
0.55651409
],
[
0.42652357,
-0.32082437,
-0.07586921
],
[
-0.1766402,
-0.67888959,
0.14812932
],
[
1.03732996,
-0.62117221,
1.12913546
],
[
-0.25599096,
0.68715805,
-0.23229366
],
[
0.05398514,
0.69917816,
0.9863655
],
[
-0.2896014,
-0.20999243,
-0.15384816
],
[
0.23970216,
0.28701233,
0.17331542
],
[
-0.07568215,
0.27273697,
0.29487748
],
[
-1.77683558,
-0.98015739,
-0.91269462
],
[
0.21042262,
-0.21816149,
-0.63811107
],
[
-0.29728806,
-0.04791946,
0.51670006
],
[
-0.34147135,
0.02543188,
-0.26420422
],
[
0.41566342,
0.16848755,
0.02209582
],
[
-0.43388837,
0.18193951,
0.79661294
],
[
-0.44720552,
-0.48242449,
-0.02123535
],
[
0.12505303,
-0.27834397,
-0.16840965
],
[
0.18442761,
-0.40704994,
0.97805458
],
[
0.27522775,
0.33159802,
0.00653153
],
[
-0.75960693,
0.06774962,
0.7227652
],
[
0.43258103,
-0.0713438,
-0.06132255
],
[
-1.85234618,
0.43249506,
0.10829751
],
[
-0.63254028,
-0.1791554,
-1.2561961
],
[
0.25115191,
0.3859508,
-0.29499831
],
[
-0.54850277,
-0.41160488,
0.39746915
],
[
-0.87510349,
0.00878931,
-0.70766066
],
[
-0.55313226,
0.33097862,
0.55245129
],
[
0.45371824,
0.13388157,
0.16195132
]
] |
[
[
0.05066134021445834,
-0.004800790917894787,
-0.002231810434366813
],
[
-0.004800790917894787,
0.04184402230668226,
0.0026634533138233146
],
[
-0.002231810434366813,
0.0026634533138233146,
0.03994099184773225
]
] | true
| null | null | null | null | null | 2.225054
| 0.873839
| null |
CO_1168884468007282823433964
|
11688844680072828234339649061404114785890950947946061574425986367022409129649122754814456381802529232067977739658139723581435121758554337460852353954131083
|
1898878456921263651873056399538562049116744557220761013890739638870589940131482134476498427182941539201440846614966539487853499944451344032811733566104023
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03872316,
1.54362586,
8.36886426
],
[
0.9905839,
10.29343597,
6.43998563
],
[
1.91472599,
5.65824875,
4.11997191
],
[
2.28481087,
7.07552224,
1.12678878
],
[
11.27901742,
5.14363957,
10.24938407
],
[
9.15063422,
8.60398485,
4.75230657
],
[
7.72409191,
0.39987708,
8.24985968
],
[
5.9039985,
2.58783003,
6.28616397
],
[
9.7462208,
2.36067207,
11.27411149
],
[
9.64256141,
0.76091566,
5.2611967
],
[
1.32281914,
9.95419658,
9.76666361
],
[
5.99783177,
6.4227578,
4.49867009
],
[
4.59419124,
10.7443955,
6.10158304
],
[
6.05532176,
2.53719305,
10.1557613
],
[
5.17921538,
6.46955474,
9.66089251
],
[
10.82258028,
5.91120228,
7.05211765
],
[
7.3616837,
4.80842104,
1.13406598
],
[
3.9678481,
0.94849722,
3.00401871
],
[
8.48558912,
7.86218396,
8.32546279
],
[
10.22944813,
6.00723348,
2.06383398
],
[
2.52411943,
2.0578462,
5.90889343
],
[
4.05989198,
9.6808562,
0.14987716
],
[
0.7677996,
2.7441946,
3.00375813
],
[
9.23900472,
10.35812272,
11.13676754
],
[
2.90548651,
7.66872394,
6.83159417
],
[
2.40572426,
1.30645201,
0.06683495
],
[
2.91003975,
4.29758517,
8.59729351
],
[
3.72353766,
4.18639718,
0.63589859
],
[
7.10621127,
8.05265875,
0.48983892
],
[
7.38016911,
11.02031142,
2.29696204
],
[
3.57946848,
8.54471034,
3.74300138
],
[
8.45299048,
3.98754679,
4.69674735
],
[
0.89437403,
5.2219696,
8.39518168
],
[
7.65819539,
7.3709097,
5.02458151
],
[
6.15195739,
0.43302848,
6.82249903
],
[
10.42601641,
10.19789307,
5.35046246
],
[
3.49635535,
8.54030326,
1.71858313
],
[
0.25116437,
4.78126263,
3.12668648
],
[
10.4335824,
2.07675681,
3.99586858
],
[
3.54314152,
6.22986879,
8.26906202
],
[
9.72223433,
7.71473438,
6.70719037
],
[
8.16210448,
9.84980858,
7.83452377
],
[
1.21340139,
6.3979437,
5.97494471
],
[
8.26321597,
8.70450392,
10.29568726
],
[
9.44919713,
1.18224037,
7.21829101
],
[
1.6652393,
8.79891805,
7.90032195
],
[
3.7930261,
6.16885553,
0.00513727
],
[
2.84867459,
0.07042857,
6.59321815
],
[
9.8989078,
4.47384127,
0.3774798
],
[
2.03447674,
3.74296127,
4.67072904
],
[
2.0443944,
4.11532793,
10.55895544
],
[
4.07394221,
2.1251903,
10.730856
],
[
8.72391642,
0.62548367,
1.1655201
],
[
5.62893014,
3.645826,
0.83457088
],
[
8.48376087,
9.39478152,
1.47423836
],
[
11.0252766,
9.60701777,
10.91718803
],
[
2.77829859,
5.20303758,
2.22344572
],
[
2.36611638,
8.51037523,
10.86841749
],
[
6.566707,
4.37702357,
5.43951749
],
[
10.09003189,
7.50953808,
3.4671711
],
[
8.20813011,
10.53661697,
4.20460785
],
[
0.93190861,
0.83346625,
10.10900979
],
[
3.11859628,
10.97315466,
10.15030159
],
[
9.99180185,
6.33578741,
8.90996113
],
[
9.76596277,
4.69606543,
5.98086304
],
[
8.42654369,
6.66245949,
1.31542354
],
[
6.04810461,
9.86916059,
1.16604987
],
[
6.33670533,
5.60472285,
2.77704792
],
[
5.44815536,
8.10233736,
3.53892013
],
[
2.15249565,
9.01074282,
5.34713282
],
[
9.4585414,
0.81384573,
9.88936866
],
[
6.58741798,
6.10648363,
11.01990741
],
[
4.54081455,
8.83895125,
6.76492305
],
[
0.15205481,
10.69647059,
8.18028604
],
[
4.81064141,
4.35625854,
9.60966028
],
[
2.0390652,
1.28019181,
3.93630811
],
[
1.72715779,
2.63925135,
7.81583556
],
[
0.43269731,
6.47053384,
0.63949402
],
[
3.17384041,
11.26384024,
1.42984555
],
[
5.87699927,
1.00556338,
2.43554602
],
[
4.52366693,
1.57550393,
5.07986927
],
[
6.73436872,
6.95635927,
8.3659648
],
[
6.64886346,
0.62164511,
9.8746714
],
[
3.79348869,
6.70336597,
4.96539628
],
[
0.49487208,
1.07105056,
6.25274825
],
[
1.75998924,
7.45487549,
3.04276204
],
[
8.75008734,
4.42493477,
2.76208702
],
[
10.8242115,
3.17892421,
9.58810309
],
[
2.82079766,
2.54791579,
1.76716164
],
[
7.91810243,
3.07007679,
11.04690562
],
[
0.18318445,
2.13347889,
1.24130143
],
[
4.14715796,
10.47841072,
4.12885564
],
[
7.95603921,
2.14895698,
5.10691472
],
[
5.37968148,
8.32068965,
10.63749019
],
[
6.7783105,
2.54626259,
8.11546707
],
[
4.01835887,
3.25707013,
6.98086497
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2862"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1157286624744144563695533
|
11572866247441445636955337060307897626116888115711149976416003692421335394164748292544900919421267513041710053602489450949336531733324612977593862626178686
| 2025-04-16T15:14:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.130144
|
[
[
0.72234105,
0.7119832,
-1.18753072
],
[
-0.63486087,
1.40945926,
-0.0016331
],
[
0.51186911,
0.36679104,
-0.3953927
],
[
-0.19035782,
-0.09599808,
-0.15663366
],
[
-0.1135203,
-0.04245369,
-0.00511121
],
[
0.03502592,
1.3729706,
1.25744447
],
[
0.10663179,
1.13083332,
-0.11572873
],
[
1.56516102,
0.19559205,
-0.14408398
],
[
-0.59110705,
-0.07336431,
-0.98970946
],
[
0.17485868,
-0.16325014,
-1.33607878
],
[
0.68068008,
0.31214973,
-0.48913374
],
[
-1.16430123,
-0.73359027,
-0.35408788
],
[
0.55005775,
-0.40716716,
0.83168111
],
[
-0.23766991,
1.49821053,
1.62049559
],
[
-0.75733236,
0.58405586,
-0.29804145
],
[
0.09924803,
-0.55285887,
-0.99297632
],
[
-0.01231675,
1.53470833,
-0.30029842
],
[
-1.69430355,
0.09790533,
0.24015775
],
[
0.46357072,
-0.15277768,
0.49366546
],
[
1.12421688,
-0.9759578,
-0.9450085
],
[
-0.97416936,
0.18029652,
1.07533567
],
[
0.90628442,
-0.89074101,
-0.61964368
],
[
0.38173008,
0.75460815,
-0.23758646
],
[
0.8434612,
0.58406209,
-0.48807109
],
[
0.98035839,
-0.53541621,
-1.50692345
],
[
-0.75841297,
0.96015003,
-0.13380007
],
[
-0.46496089,
-0.21997042,
0.35643823
],
[
1.18005204,
-1.64710599,
0.12248669
],
[
-0.69506522,
0.27300589,
-0.69376669
],
[
0.05728425,
-0.06843616,
-1.57368094
],
[
1.00101964,
-1.10125674,
1.62657347
],
[
-0.17395318,
0.20752237,
0.34907166
],
[
0.02034421,
0.02106094,
0.96431995
],
[
1.26684339,
0.50422567,
0.21846233
],
[
0.05441726,
-1.06707873,
0.80872259
],
[
-0.5489602,
-1.31035407,
-0.65558891
],
[
0.15974518,
-0.48539678,
-1.1581463
],
[
-0.88168806,
0.17050088,
0.060102
],
[
-1.07155159,
0.17534224,
0.08462821
],
[
-0.34022308,
0.30291276,
0.10330094
],
[
0.19652801,
0.6398855,
-0.01924522
],
[
-0.73573102,
0.05665177,
-0.26580367
],
[
0.47930924,
0.66715202,
-0.16184619
],
[
-0.00881196,
-1.05428477,
0.88298408
],
[
-0.88291158,
-0.196126,
1.51363546
],
[
-0.7268232,
1.03638944,
0.06827076
],
[
0.69718278,
-0.25470458,
0.59298464
],
[
-0.36403996,
0.33626107,
-0.41383733
],
[
-0.3846235,
0.05344312,
-0.21180049
],
[
0.29690311,
-0.41669514,
-0.16561211
],
[
0.5796428,
-0.2517828,
0.46532696
],
[
0.46935716,
-0.34483596,
0.12055918
],
[
-0.93711606,
0.50891414,
0.52680186
],
[
-2.27652923,
-0.39313565,
-0.57503036
],
[
-0.13208072,
-0.47037042,
0.67513471
],
[
-0.3620028,
-0.0261613,
0.21465028
],
[
-0.16200051,
-0.15483757,
0.3122356
],
[
0.03251137,
0.64605933,
-0.22160238
],
[
-0.30443565,
-0.27019177,
-0.02394139
],
[
0.4034347,
-0.05743521,
-0.05144827
],
[
0.16846992,
-0.51039928,
0.6761374
],
[
0.23855439,
-0.57305574,
-0.02272362
],
[
-0.86225673,
-0.55312947,
0.03943814
],
[
-0.2929923,
0.042807,
0.82607915
],
[
0.31293473,
0.26112942,
0.79864918
],
[
0.15719787,
-0.42186629,
0.08502808
],
[
-0.58546968,
0.80598238,
0.51930936
],
[
0.37396196,
0.1776657,
-0.0249831
],
[
-0.61486403,
0.0264907,
-0.90018098
],
[
0.25513567,
-0.16393479,
0.26521783
],
[
-0.71584496,
-0.13086046,
0.40351616
],
[
-0.10888405,
0.22236401,
0.19463681
],
[
-0.0923683,
-0.08122223,
-0.08188933
],
[
0.32316712,
-1.34749535,
1.32116172
],
[
0.36122067,
-0.82137811,
0.2774253
],
[
0.31133877,
-0.51132905,
-0.37241145
],
[
-0.10823486,
0.72860904,
-0.06272215
],
[
-0.00842304,
0.25768278,
-0.44572676
],
[
0.541523,
0.73388926,
1.61240934
],
[
1.88412876,
-0.51889803,
-0.63634616
],
[
-0.6721854,
0.03341529,
-0.43290655
],
[
0.8574954,
0.66272481,
-0.17477672
],
[
-0.46369461,
0.67332784,
-0.90080647
],
[
-1.0280472,
-0.8952601,
-0.54019731
],
[
0.66253682,
-0.40282906,
0.06161313
],
[
0.21479669,
0.66180572,
-0.10897442
],
[
0.18546122,
-0.06889742,
-0.14841054
],
[
-0.17760217,
0.20670596,
0.76230375
],
[
0.25558532,
0.44415501,
-0.7166102
],
[
0.20133558,
-0.25521293,
-0.13204748
],
[
0.0803718,
-0.47027123,
0.92710714
],
[
-0.74101759,
0.40863112,
-0.12382766
],
[
0.58219049,
-0.06053173,
-0.40466726
],
[
0.2779811,
-0.94636217,
0.52195152
],
[
0.03924296,
-0.18487993,
-1.23260152
],
[
0.63191219,
-0.39077411,
-0.61722941
]
] |
[
[
0.022512305311252236,
-0.003917890267844308,
0.008647456241798133
],
[
-0.003917890267844308,
0.020640089039302006,
0.0032207391700818907
],
[
0.008647456241798133,
0.0032207391700818907,
0.019392455604854624
]
] | true
| null | null | null | null | null | 2.380714
| 1.032693
| null |
CO_1137268546562358374069415
|
11372685465623583740694152157818752348204532286218354203803034260825047563749954783691448617935222705137302087493447166360318632678677307045680244251357418
|
3440800866822492665603960318948212305824536080710743705805176348927366998829041289018749811339538887896095342706638576241330475192964475610495738741336828
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05479843,
1.58049131,
8.88756601
],
[
1.14740562,
10.33152218,
6.37835729
],
[
1.86658004,
5.67589113,
4.27870969
],
[
2.14255057,
7.0610552,
1.12226172
],
[
10.87678266,
5.295703,
10.25635367
],
[
9.12265918,
8.59292483,
4.85439217
],
[
7.65939055,
0.19632084,
7.81553419
],
[
5.76249082,
2.5853714,
6.26303764
],
[
9.76909958,
2.45962573,
0.32997488
],
[
9.89754939,
0.75656069,
5.48092065
],
[
1.38780669,
9.99538051,
9.73762529
],
[
5.91765718,
6.52620498,
4.68986182
],
[
4.62663862,
10.36039033,
5.85815913
],
[
6.24566377,
2.85247158,
9.9222827
],
[
5.25296419,
6.43608973,
9.55643144
],
[
10.79057429,
5.8661365,
7.10702508
],
[
7.34786698,
4.86367413,
1.24380311
],
[
4.0807438,
1.04267434,
2.87476292
],
[
8.18771618,
7.81296884,
8.03772765
],
[
10.04238399,
6.07096583,
2.25296883
],
[
2.56855506,
2.05811743,
5.78109575
],
[
4.11494431,
9.52612637,
0.21043894
],
[
0.54955721,
2.80786691,
3.33985743
],
[
9.19004713,
10.52417474,
10.82641318
],
[
2.79966794,
7.61327225,
7.06260938
],
[
3.10200823,
1.19815827,
11.05027559
],
[
2.80544159,
4.15518642,
8.53884027
],
[
3.64915916,
4.3752497,
0.61471799
],
[
7.28680432,
8.10626838,
0.26168091
],
[
7.52355183,
10.90940939,
2.30562133
],
[
3.34970326,
8.60358299,
3.76048707
],
[
8.48759365,
3.74577802,
4.792519
],
[
0.8776089,
5.23807433,
8.52430831
],
[
7.51959385,
7.49464267,
5.0961947
],
[
5.96251959,
0.42335202,
6.52487954
],
[
10.60176993,
10.19013221,
5.62616097
],
[
3.65766901,
8.3637569,
1.86447705
],
[
0.28524989,
4.8761968,
3.19493978
],
[
10.13308645,
2.3240544,
4.13094334
],
[
3.61404525,
6.09330136,
8.10804746
],
[
9.67790678,
7.46328757,
6.59065393
],
[
8.16653151,
9.66580194,
7.22465074
],
[
1.11156674,
6.32291012,
6.04984755
],
[
8.26026202,
8.71441909,
9.83085583
],
[
9.56344829,
1.0659074,
7.35820644
],
[
1.53773982,
8.70901036,
8.07416915
],
[
3.2506346,
6.13210711,
10.9522607
],
[
2.9501791,
0.06216321,
6.41907785
],
[
9.69351119,
4.66347473,
0.53259234
],
[
1.75955056,
3.80000126,
5.00136013
],
[
2.50825217,
3.45683017,
10.39351182
],
[
4.79462244,
1.7127466,
10.2535641
],
[
8.93439138,
0.63714292,
1.16444017
],
[
5.63237353,
4.06430654,
0.9972152
],
[
8.60001328,
9.49369088,
1.05917901
],
[
10.9496856,
9.69895833,
10.40968566
],
[
2.83239573,
5.30642982,
2.13697111
],
[
2.20762763,
8.64465431,
11.1185767
],
[
6.60582341,
4.45268594,
5.43466278
],
[
9.99971565,
7.56229629,
3.52977141
],
[
8.47663186,
10.48741624,
3.97028996
],
[
1.26151335,
0.83259263,
10.3151452
],
[
3.45870159,
10.73642912,
10.02719865
],
[
9.74111106,
6.22585065,
8.85633995
],
[
9.77725742,
4.5892639,
5.96345258
],
[
8.36449445,
6.83092221,
1.39955555
],
[
6.15831406,
9.51879093,
1.20670393
],
[
6.10784148,
5.97047135,
2.89346019
],
[
5.24583281,
8.65789108,
4.78609707
],
[
2.11797372,
8.91092188,
5.37121049
],
[
10.03774103,
1.01581911,
10.24854364
],
[
6.74986607,
6.10043218,
10.92732775
],
[
4.22220219,
8.9604668,
7.228306
],
[
0.5682188,
11.17491753,
8.05187373
],
[
4.93912328,
4.39392794,
9.5382065
],
[
2.15227926,
1.63485718,
3.75604985
],
[
1.64821619,
2.50944211,
7.81127927
],
[
0.2263539,
6.38358055,
0.68107336
],
[
3.44255414,
11.1652234,
1.17823809
],
[
5.9817327,
0.82864757,
2.71900686
],
[
4.51652694,
1.92152394,
4.86327261
],
[
6.52322259,
6.72352124,
8.07526597
],
[
7.63847597,
11.19167303,
9.71382361
],
[
3.73731734,
6.72635295,
4.99942209
],
[
0.51520885,
1.08363679,
5.68346538
],
[
1.64534619,
7.36562854,
3.14004357
],
[
8.61104214,
4.61053763,
2.95945925
],
[
10.70109588,
3.36645457,
9.79645342
],
[
3.38312804,
2.39087688,
1.47035606
],
[
7.76271492,
3.11741053,
11.30699948
],
[
0.06633973,
2.62328189,
1.41909472
],
[
3.89600481,
10.55956905,
3.90377564
],
[
7.76423421,
2.03479226,
5.52565992
],
[
5.30524021,
8.35148575,
10.32975194
],
[
6.80536728,
2.26526411,
8.18079156
],
[
3.97005635,
3.23961446,
7.087456
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5358"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1157224061058744396054304
|
11572240610587443960543044743081714041752224688726350942314352340593104906738736843392714265070299688771322968251045391400651994894988737303947473880341941
| 2025-04-16T19:07:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.619767
|
[
[
-0.98585683,
-1.22056296,
-0.36930453
],
[
-0.68519192,
0.69630485,
-0.79726239
],
[
0.11434809,
0.31805821,
-0.06163683
],
[
1.08015361,
-0.38022616,
-0.35520029
],
[
-0.08953746,
-0.94425414,
-0.47484439
],
[
0.39062442,
0.84805521,
0.32951196
],
[
0.58886836,
0.67652662,
-0.99337611
],
[
-0.00798135,
0.1993275,
0.57371048
],
[
0.43896014,
-0.53202267,
0.42494525
],
[
-0.06105954,
-0.03264006,
0.09720927
],
[
-0.5628767,
0.1420384,
-1.13973254
],
[
-0.78713603,
0.95359863,
-1.24631726
],
[
-0.19296977,
-1.28519595,
-0.382123
],
[
0.54262263,
-0.02104877,
0.01015453
],
[
0.24569523,
0.4039847,
-0.2401462
],
[
1.09475709,
1.96954022,
-0.10026477
],
[
-0.11084338,
0.12390186,
0.6519239
],
[
-0.70434593,
0.28265217,
0.67305591
],
[
-1.32021863,
0.90367106,
0.88185671
],
[
-0.14921093,
0.02104441,
0.80453202
],
[
-0.96014335,
0.83748028,
-0.41687221
],
[
1.10967743,
-0.19205351,
0.61391613
],
[
0.82110771,
-0.44244515,
1.94163735
],
[
0.51439552,
0.1620486,
0.1698496
],
[
-0.12647884,
-0.62623145,
-0.86259777
],
[
0.52001548,
0.25223919,
-0.04786196
],
[
-0.52175518,
-1.2172894,
-0.24092645
],
[
-0.88425551,
0.06620905,
0.08751296
],
[
0.2361638,
1.41904777,
0.31258277
],
[
-0.29462035,
-0.01141329,
0.33669852
],
[
-0.94001535,
-0.62566578,
0.16142273
],
[
-0.36251166,
-0.94611563,
-0.04572063
],
[
-0.16272096,
-0.27474554,
0.76440135
],
[
-0.99129169,
-0.80790318,
0.08509497
],
[
0.57769239,
0.16933103,
0.3630665
],
[
1.79229875,
-0.28435512,
0.82661862
],
[
0.64427609,
0.68493178,
-0.04183856
],
[
-0.82861333,
0.50920204,
-0.51362603
],
[
0.57205811,
0.52529043,
-0.10738282
],
[
0.47759306,
0.23891954,
-0.02310897
],
[
0.88927273,
-0.60098865,
-1.08659179
],
[
-0.14321534,
-0.45577228,
0.52992724
],
[
-0.6530474,
-0.1571207,
0.28759438
],
[
0.15677386,
-0.08322634,
-0.03187972
],
[
-0.20423642,
0.22924741,
0.29192547
],
[
-0.21819408,
0.571119,
1.04538737
],
[
0.14680412,
-0.40258205,
-0.25377669
],
[
-0.19972751,
0.37395195,
0.46914099
],
[
0.72666339,
0.72520433,
-0.2078523
],
[
0.44784008,
-1.06884578,
1.2898174
],
[
-0.12107534,
0.16105561,
-0.42164166
],
[
-0.04392224,
0.35462018,
-0.22411167
],
[
0.60228038,
-0.07663074,
-0.79939188
],
[
0.59034546,
0.23068648,
-0.36879562
],
[
0.09067439,
-0.20308367,
-0.59143236
],
[
0.03844829,
0.69216361,
-0.01966387
],
[
0.66089036,
0.58867953,
-0.86178522
],
[
-0.19782963,
0.50117585,
-0.14463054
],
[
0.33275993,
0.33970552,
-0.38963272
],
[
0.21122699,
-0.90832462,
-0.70617509
],
[
0.1843776,
-0.0155801,
-0.50340344
],
[
0.29407897,
-0.03435589,
0.58166226
],
[
-0.31908197,
-0.8938931,
0.6138697
],
[
0.36576703,
-0.62290893,
0.57960675
],
[
0.01786356,
-0.38641045,
0.0340678
],
[
-0.17750619,
-0.1439739,
-0.29732525
],
[
-0.0922034,
-0.20081897,
-0.07146655
],
[
-0.00686373,
-0.24330093,
-0.03736883
],
[
0.78321299,
-0.8274876,
0.45793824
],
[
-0.14048342,
-0.0062391,
0.00171723
],
[
-0.08908658,
-0.99574076,
0.27672926
],
[
0.73874922,
-0.61726801,
0.8209366
],
[
0.17851437,
0.99239536,
-0.26885574
],
[
0.34001941,
0.08282854,
0.42210632
],
[
-0.2267702,
0.13825995,
0.01320515
],
[
0.12850019,
-0.00060922,
-0.08449683
],
[
-0.14389475,
0.29439453,
0.28666678
],
[
-1.68004545,
-0.91753363,
-1.1548104
],
[
-0.05652258,
-0.37314846,
-0.57250387
],
[
-0.00924522,
-0.14479757,
0.41305508
],
[
-0.11258974,
-0.12274024,
-0.12056006
],
[
-0.00163613,
-0.17466525,
0.18269069
],
[
-0.72831051,
0.36459924,
0.85372687
],
[
-0.24987891,
-0.3789284,
-0.10617649
],
[
0.28848251,
-0.29201211,
-0.69571331
],
[
0.27593016,
-0.63133131,
0.71596629
],
[
0.50022596,
0.29518233,
-0.134992
],
[
-0.26668913,
0.87847092,
0.28753718
],
[
0.46280004,
-0.1055531,
0.00513473
],
[
-1.66629595,
0.80602086,
0.1708133
],
[
-0.64704844,
-0.43388874,
-1.71752603
],
[
0.32547063,
1.1221958,
-0.50770689
],
[
-0.54892846,
0.19741919,
0.38299372
],
[
-0.80140031,
-0.2660613,
-0.84892892
],
[
-0.72337264,
0.08496325,
0.42380497
],
[
0.64977526,
0.21761433,
0.14353362
]
] |
[
[
0.04871189801847844,
-0.005880674363663765,
-0.002740642300601969
],
[
-0.005880674363663765,
0.04206762543841509,
0.002584443878560933
],
[
-0.002740642300601969,
0.002584443878560933,
0.03839930528338415
]
] | true
| null | null | null | null | null | 2.255579
| 0.910987
| null |
CO_5093925972160293703829899
|
5093925972160293703829899738999715682749887514777931463879301751049422031451295209775933287547415833520518079477388188049127205561243655197758972620365005
|
857902803078227603544858880700920227651838328569132558129333169332745513589867331996911827019992348561254735763709508671942961778294965985247649423764109
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04087577,
1.55170507,
8.3544763
],
[
0.98620627,
10.28139367,
6.44138222
],
[
1.92752906,
5.6588866,
4.10597142
],
[
2.28223113,
7.0763817,
1.12980063
],
[
11.27985297,
5.14266546,
10.24619265
],
[
9.13939599,
8.59983767,
4.75691701
],
[
7.72849809,
0.40464976,
8.25961385
],
[
5.90706994,
2.58732666,
6.29558223
],
[
9.75331661,
2.35725259,
11.27469531
],
[
9.64309424,
0.7618704,
5.25916588
],
[
1.32315188,
9.96010777,
9.78322039
],
[
6.00793059,
6.41984044,
4.50496638
],
[
4.59587526,
10.74302145,
6.10187885
],
[
6.04794668,
2.54228875,
10.15636936
],
[
5.17914775,
6.46546828,
9.66197233
],
[
10.82595059,
5.91202208,
7.04495998
],
[
7.36347638,
4.80319098,
1.13098842
],
[
3.97303987,
0.95331897,
2.99997168
],
[
8.47982532,
7.86777974,
8.33033416
],
[
10.23322779,
6.00538846,
2.05623049
],
[
2.52225765,
2.0540031,
5.9050364
],
[
4.06180509,
9.67887228,
0.14800099
],
[
0.76087226,
2.74479042,
2.99876905
],
[
9.24506988,
10.35098159,
11.13383148
],
[
2.89877081,
7.66800996,
6.83166226
],
[
2.40871742,
1.29677148,
0.06770041
],
[
2.9058852,
4.30679972,
8.59171869
],
[
3.72643463,
4.1884186,
0.62518333
],
[
7.10770632,
8.04713616,
0.4958897
],
[
7.37510163,
11.00111588,
2.29966369
],
[
3.57746089,
8.55300629,
3.74502495
],
[
8.46277015,
3.98510505,
4.69835173
],
[
0.93691921,
5.25252359,
8.37022664
],
[
7.64835386,
7.38201957,
5.03409063
],
[
6.12831613,
0.45377877,
6.79992309
],
[
10.41848317,
10.18977703,
5.32799041
],
[
3.50513983,
8.57402068,
1.74202273
],
[
0.24281132,
4.78180555,
3.14875973
],
[
10.42367154,
2.04689098,
3.98512136
],
[
3.50686487,
6.24015025,
8.24274053
],
[
9.69757284,
7.709816,
6.72369764
],
[
8.16729081,
9.85014598,
7.81940176
],
[
1.22260098,
6.40550686,
5.94676687
],
[
8.25637677,
8.72731302,
10.29405694
],
[
9.41995691,
1.17787894,
7.23435915
],
[
1.67232129,
8.81052178,
7.89098776
],
[
3.78349172,
6.17249062,
0.02244633
],
[
2.82666467,
0.05421553,
6.62131849
],
[
9.91107426,
4.48344136,
0.37701325
],
[
2.0156196,
3.75224527,
4.62248849
],
[
2.06851207,
4.11909761,
10.54391059
],
[
4.07578292,
2.12920798,
10.74927309
],
[
8.72788188,
0.65674938,
1.18304986
],
[
5.63782066,
3.69605716,
0.83732226
],
[
8.47718587,
9.41585539,
1.46386774
],
[
11.02864804,
9.60082142,
10.9201293
],
[
2.78406839,
5.19380173,
2.23144608
],
[
2.39021059,
8.51546333,
10.84742825
],
[
6.56854216,
4.39045679,
5.44730746
],
[
10.08307135,
7.51274707,
3.48936841
],
[
8.18372625,
10.55238555,
4.17863678
],
[
0.93510921,
0.81683266,
10.06329222
],
[
3.13562958,
10.97475337,
10.15866269
],
[
9.96932595,
6.36841776,
8.93846617
],
[
9.75502465,
4.713862,
5.98022145
],
[
8.46279111,
6.65915478,
1.31097171
],
[
6.02841725,
9.85238039,
1.16466846
],
[
6.33806193,
5.59845432,
2.77641165
],
[
5.44687241,
8.13104101,
3.59059807
],
[
2.19057767,
9.00693076,
5.3466086
],
[
9.42955089,
0.82885354,
9.88360101
],
[
6.61073635,
6.11699259,
11.02265403
],
[
4.5099158,
8.83723516,
6.79323118
],
[
0.13521185,
10.72541657,
8.20200841
],
[
4.81301064,
4.3444902,
9.5878126
],
[
2.03807761,
1.30358598,
3.96242249
],
[
1.72194721,
2.65831219,
7.8108586
],
[
0.44073993,
6.44899398,
0.65180313
],
[
3.21522081,
11.28301006,
1.41502888
],
[
5.8591073,
1.00738087,
2.44676885
],
[
4.49292,
1.60337723,
5.06533753
],
[
6.72643135,
6.99710362,
8.36170229
],
[
6.65974108,
0.61773471,
9.87820814
],
[
3.78112928,
6.67976742,
4.96146062
],
[
0.46391464,
1.06981213,
6.29429644
],
[
1.73925242,
7.47756824,
3.03772028
],
[
8.72139673,
4.43002377,
2.77508191
],
[
10.79681948,
3.13543777,
9.63184887
],
[
2.80363,
2.54942591,
1.75354658
],
[
7.89919613,
3.02714493,
11.06244115
],
[
0.16751161,
2.15971971,
1.25391824
],
[
4.14574868,
10.45516644,
4.1500513
],
[
7.95526098,
2.12144724,
5.1017404
],
[
5.38061266,
8.31646452,
10.64904056
],
[
6.79331796,
2.57999327,
8.12752307
],
[
4.00480317,
3.23960279,
6.98447593
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2867"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1156268164456449497175681
|
11562681644564494971756810686248999834013609846266123508951416991334737200807686449265545100805482820113284397374694863587739629224074894619562998245843416
| 2025-04-16T19:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.559477
|
[
[
0.21964672,
-0.42219658,
-1.1403535
],
[
-0.9554396,
-0.50355839,
-1.46045371
],
[
0.11289124,
-0.44121896,
0.02961168
],
[
-0.89822065,
1.87877126,
2.15501575
],
[
-0.22311514,
-0.27937048,
0.39847081
],
[
-0.85628499,
0.56811177,
-0.41142007
],
[
0.30837586,
-0.94571588,
2.24674992
],
[
0.04640703,
-0.05114071,
-0.65884215
],
[
-0.08653458,
-1.47983435,
-0.52219193
],
[
-1.43038032,
-0.28173636,
1.20158808
],
[
-0.13860245,
0.15261182,
0.45095906
],
[
0.93538361,
-0.39746476,
0.23018329
],
[
0.01093931,
0.35319785,
-0.68189761
],
[
-0.20194877,
-0.23161098,
-0.61168727
],
[
-0.1827364,
-0.19328183,
0.41910634
],
[
-0.37644899,
0.3762237,
-0.41839696
],
[
1.19517073,
0.37597424,
0.89698841
],
[
0.29868902,
0.73986257,
-0.58689561
],
[
1.79822896,
0.50822436,
-1.50186867
],
[
-1.3595664,
-0.30148679,
0.0569439
],
[
0.44137848,
-0.54653073,
0.85616824
],
[
0.19465926,
-0.13455397,
0.80037407
],
[
-1.69906589,
0.42619111,
-0.44075981
],
[
-1.21841378,
0.47940858,
-0.65199499
],
[
-0.07663082,
0.57504225,
1.04938361
],
[
-0.24416746,
-0.22547647,
-0.77911478
],
[
-1.33071542,
-0.56238984,
0.06471215
],
[
0.17945922,
-0.36307878,
0.85586356
],
[
-1.17508189,
-0.01729199,
1.34763386
],
[
-0.81775754,
-0.01673923,
1.54291494
],
[
0.52905996,
0.3587607,
-1.01022468
],
[
0.05233382,
-0.5803025,
0.18028753
],
[
0.13743605,
0.12351963,
-0.90741919
],
[
-0.49991336,
-0.40998757,
-0.17550696
],
[
-1.49605212,
0.38764487,
-0.85120184
],
[
1.07127623,
0.47741408,
0.69047459
],
[
0.24414628,
-0.10528808,
0.32763333
],
[
-0.10121882,
0.76669805,
-0.24325219
],
[
-0.12193192,
0.84253956,
0.24384717
],
[
0.30020932,
1.05571131,
-0.34746285
],
[
0.18228756,
-0.73671329,
0.95910971
],
[
0.42868358,
-0.08687483,
0.21805585
],
[
0.0757394,
-0.40620638,
0.00192803
],
[
0.7964304,
0.08674298,
0.18114746
],
[
0.6930076,
0.24061323,
-1.21094071
],
[
0.18790144,
-0.00477495,
-0.26497974
],
[
0.35762984,
-0.19440472,
-0.85638038
],
[
1.20491326,
0.17292582,
-0.19112212
],
[
0.16281385,
1.29436552,
0.39890426
],
[
-0.02041319,
-0.20549757,
-0.23357713
],
[
-0.50601766,
0.22945915,
0.08578108
],
[
0.22163464,
-0.13096684,
0.24446868
],
[
0.77905373,
0.88836761,
-0.72505756
],
[
-0.42222145,
-0.46741555,
-0.3761574
],
[
1.19465708,
0.38636225,
0.04730747
],
[
0.06679717,
0.28761306,
0.05028667
],
[
-0.35437572,
-0.16855764,
-0.1774411
],
[
0.27055612,
-0.09482262,
-0.33249615
],
[
-0.22575484,
0.47825676,
-0.22847641
],
[
0.65641416,
-0.62668488,
-0.39710441
],
[
-0.24343331,
0.40265512,
-1.06212817
],
[
1.3359092,
-0.44486547,
0.87511994
],
[
-1.06699408,
0.25007725,
-0.06870644
],
[
-0.51929658,
0.00551901,
-0.51529969
],
[
-0.27950775,
0.40149547,
-0.26263442
],
[
1.11306448,
-0.41868443,
-0.51547074
],
[
-1.16180877,
-1.03990532,
-0.98270484
],
[
-0.49856747,
-0.32134888,
0.3957693
],
[
-0.13268025,
0.36150764,
-0.50337262
],
[
-0.23577159,
0.18948333,
-0.32715759
],
[
0.0252127,
1.18990742,
0.02772274
],
[
0.0287852,
0.21202189,
-0.7799841
],
[
0.17543223,
-0.38311485,
0.18738962
],
[
-0.32987321,
0.02725466,
-0.09366637
],
[
0.11831491,
-0.42115382,
0.42055149
],
[
1.22420313,
-0.69034845,
0.25916018
],
[
0.3918678,
0.32820862,
-0.34074486
],
[
0.64160762,
-0.07867784,
-0.12008763
],
[
-0.27319422,
0.25599969,
0.00034745
],
[
0.37935327,
-0.8275242,
-0.50041376
],
[
-0.63315412,
0.24845425,
0.63438816
],
[
-0.65790931,
-0.61009268,
0.93848742
],
[
0.73618311,
-0.33233474,
-0.55749849
],
[
-0.51940017,
0.41263756,
0.24121186
],
[
1.19347528,
0.02949499,
0.56911154
],
[
0.08211938,
0.28538727,
0.79330158
],
[
-0.0455444,
0.41211254,
0.45029346
],
[
-0.58454302,
0.26062154,
0.59358871
],
[
-0.30341216,
-0.66915855,
0.27588395
],
[
-0.64106882,
0.02389715,
-0.19513815
],
[
1.10048241,
0.06828162,
0.92560458
],
[
0.02726667,
-1.95459373,
0.21081915
],
[
0.47078446,
0.09032881,
-0.40568606
],
[
0.80168332,
-0.59148008,
0.3861492
],
[
-0.43284109,
0.93983516,
0.26463424
],
[
0.42501424,
-0.6450519,
-0.89647393
]
] |
[
[
0.012031089756118853,
-0.004843411824424994,
0.007834232791221616
],
[
-0.004843411824424994,
0.01651916542558502,
0.008830459686108535
],
[
0.007834232791221616,
0.008830459686108535,
0.025320337516686352
]
] | true
| null | null | null | null | null | 2.996777
| 1.018842
| null |
CO_1180764261543197652323668
|
11807642615431976523236688587868289893922462824282132914665427534768944208489527021977234298201571814572465657833065590116813063645021062309070591698949347
|
11626230583569999750416487378405232805120377664000700287520503755760650273789708062612243229461046600407568893209592653154695119646969909599963737961251097
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12023509,
1.64101037,
9.0167289
],
[
1.10229701,
10.39850611,
6.54414782
],
[
1.84073948,
5.70991377,
4.05120097
],
[
2.2783673,
6.95312502,
0.8706282
],
[
10.88009497,
5.35360686,
10.27637536
],
[
9.2097423,
8.54825819,
4.9938006
],
[
7.62797461,
0.23063805,
7.71123117
],
[
5.85086913,
2.65651872,
6.23477698
],
[
9.66883373,
2.55308739,
0.28235485
],
[
9.88508552,
0.52731447,
5.25584643
],
[
1.4139119,
9.95443393,
9.74301963
],
[
5.8649214,
6.616037,
4.51724738
],
[
4.45392505,
10.21431287,
6.10235764
],
[
6.28766015,
2.88777491,
9.94928601
],
[
5.21879302,
6.54476981,
9.35761266
],
[
10.86300502,
5.83134016,
7.16450238
],
[
7.26846144,
5.04991643,
1.2067591
],
[
4.07043039,
1.00461056,
3.06227323
],
[
8.17094437,
7.82780251,
8.16641436
],
[
10.19245149,
6.11947206,
2.14931556
],
[
2.41928392,
2.16279376,
5.82496819
],
[
4.20172641,
9.552778,
0.23454165
],
[
0.4987205,
2.77079288,
3.33961237
],
[
9.21416763,
10.51842307,
10.86490895
],
[
2.68415444,
7.47848435,
6.90873992
],
[
3.19462017,
1.20551081,
11.16767523
],
[
3.00363883,
4.13434424,
8.60752477
],
[
3.72961982,
4.21636022,
0.69620375
],
[
7.203866,
8.15814821,
0.26694677
],
[
7.51524149,
10.94452567,
2.28889053
],
[
3.26644375,
8.58768015,
3.75574361
],
[
8.52648846,
3.77735076,
4.79388307
],
[
0.93451656,
5.29768057,
8.80410982
],
[
7.51934891,
7.49503331,
5.05284319
],
[
5.95336248,
0.00792151,
6.67343012
],
[
10.67752441,
9.93353929,
5.4751913
],
[
3.71547533,
8.22916013,
1.77438616
],
[
0.11938288,
4.80517875,
3.17294765
],
[
10.0257206,
2.18505508,
4.09035125
],
[
3.50106402,
6.04374047,
8.14586187
],
[
9.74717055,
7.47299133,
6.65494188
],
[
7.97021338,
9.53658785,
7.22927614
],
[
1.08206436,
6.439054,
5.97642832
],
[
8.13085588,
8.66935999,
9.95440051
],
[
9.4546182,
0.82641168,
7.25256687
],
[
1.48693244,
8.7130115,
8.04361675
],
[
3.44358944,
5.97539495,
10.98269516
],
[
2.80389817,
0.1157419,
6.58127091
],
[
9.70185156,
4.63544361,
0.51399681
],
[
1.72218106,
3.85705676,
4.97611426
],
[
2.88804433,
3.23852796,
10.40679402
],
[
4.97946328,
1.62198296,
10.44546484
],
[
8.64362106,
0.69760454,
1.16890322
],
[
5.6171235,
4.04340647,
0.94090484
],
[
8.49775603,
9.46010114,
1.1231333
],
[
10.94548801,
9.61743994,
10.4792704
],
[
2.80755693,
5.21978991,
2.18340935
],
[
2.21802136,
8.65183419,
11.12407368
],
[
6.59796489,
4.4215904,
5.41572033
],
[
9.9611817,
7.5218209,
3.53866431
],
[
8.54057641,
10.48398916,
4.20679355
],
[
1.30627255,
0.86814238,
10.34004869
],
[
3.46668257,
10.7015358,
10.09744572
],
[
9.76221982,
6.27816678,
8.96861014
],
[
9.85611325,
4.45433076,
6.17762109
],
[
8.32279219,
6.85971989,
1.388399
],
[
6.12855179,
9.80095171,
1.26235445
],
[
6.19164107,
6.18723104,
2.68298228
],
[
5.03962115,
8.54252589,
4.74313156
],
[
2.26607791,
8.9471454,
5.4951585
],
[
10.03273223,
0.94275416,
10.32118544
],
[
6.5898075,
6.20113059,
10.94183706
],
[
4.1652099,
8.74876632,
7.34932441
],
[
0.50774018,
11.0885825,
8.25483369
],
[
5.13118511,
4.43170417,
9.30639346
],
[
2.0355322,
1.65933184,
3.72159793
],
[
1.51633954,
2.6372697,
7.81798568
],
[
0.22418032,
6.47461112,
0.57853832
],
[
3.62204856,
11.18761638,
1.34603214
],
[
6.04193601,
0.90791035,
2.86899471
],
[
4.4455848,
1.96488485,
4.91408508
],
[
6.51170475,
6.90731205,
7.88097708
],
[
7.63538867,
11.29603905,
9.67463186
],
[
3.63895259,
6.48322679,
4.76185375
],
[
0.46357748,
0.92525306,
5.63236888
],
[
1.6049304,
7.38981181,
2.92276351
],
[
8.56526498,
4.49304293,
2.88927234
],
[
10.81227775,
3.34544357,
9.917901
],
[
3.45248189,
2.4136622,
1.52822345
],
[
7.7949978,
3.25136389,
11.19905299
],
[
11.14932385,
2.39777522,
1.5196191
],
[
3.67735626,
10.67307518,
4.07586676
],
[
7.65805173,
2.0701101,
5.48137893
],
[
5.21698165,
8.34139701,
10.3210283
],
[
6.74120724,
2.17427218,
8.07876329
],
[
3.9325987,
3.2625627,
7.10608064
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4789"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1156216357201220482349793
|
11562163572012204823497932120143901715194532449309466727517405246405338061831799637798019030079381351420153822705014254450283166317745941688698836149894377
| 2025-04-16T17:08:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.534692
|
[
[
-0.10163322,
-0.09827258,
-1.11571867
],
[
-1.09874909,
-0.59424548,
-1.2419792
],
[
0.02486151,
-0.51198477,
-0.05609237
],
[
-1.14722274,
1.5914049,
2.23776171
],
[
-0.08310297,
-0.7168705,
0.62844851
],
[
-1.05592866,
0.01873337,
-0.65260528
],
[
0.03753655,
-1.12119329,
2.19551477
],
[
0.21392229,
0.0435542,
-1.05549287
],
[
0.05835481,
-1.35517077,
-0.38335948
],
[
-1.43139308,
0.09339865,
0.94649083
],
[
-0.75879746,
0.04923219,
0.77804719
],
[
0.84073118,
-0.40409718,
0.81063005
],
[
0.29163513,
0.09114522,
-0.60385632
],
[
0.09263725,
0.14848717,
-0.56770152
],
[
-0.19469538,
-0.45199222,
0.28650328
],
[
-0.2799771,
0.24300574,
-0.62506244
],
[
1.44799667,
0.25311522,
1.1648382
],
[
0.04976063,
0.87747774,
-0.68735464
],
[
2.02567352,
0.7775788,
-1.40025425
],
[
-1.35862103,
-0.32162105,
0.12451832
],
[
0.4517119,
-0.50608938,
0.65427912
],
[
0.07329248,
-0.11772476,
0.71802335
],
[
-1.59074291,
0.72509123,
-0.22359283
],
[
-1.01425589,
0.29734489,
-1.0222932
],
[
0.02970933,
0.74309816,
0.83329652
],
[
-0.39787769,
0.14453292,
-0.81990486
],
[
-1.12657185,
-0.67051909,
0.31520361
],
[
0.18394477,
-0.72199907,
0.86719652
],
[
-0.55507696,
-0.02395377,
1.67672329
],
[
-0.60254928,
0.17029831,
1.22179881
],
[
0.83317337,
-0.01070659,
-0.62985125
],
[
0.13142072,
-0.34369219,
0.0241112
],
[
0.0416765,
-0.02705283,
-0.89137388
],
[
-0.18929597,
-0.33220027,
0.09258715
],
[
-1.58495229,
0.36318987,
-0.87478993
],
[
1.25677078,
1.05792164,
0.81911677
],
[
0.12719126,
0.01439899,
-0.12820731
],
[
0.26517206,
-0.16551544,
-0.1319563
],
[
0.11985488,
0.48280209,
0.43884345
],
[
0.14144221,
1.08378419,
-0.45148142
],
[
0.06112442,
-0.61785307,
0.73288219
],
[
0.44342795,
0.04257673,
0.17432728
],
[
-0.1679534,
-0.22546945,
0.59424173
],
[
0.67121184,
-0.12688927,
0.21030625
],
[
1.04310954,
0.15980628,
-1.36993977
],
[
0.17413931,
-0.13715213,
-0.65798957
],
[
0.1992448,
0.5251216,
-0.96779157
],
[
1.33233963,
0.43675967,
-0.0537821
],
[
0.22587274,
1.19665177,
-0.16073401
],
[
-0.11788147,
-0.49105657,
-0.41634567
],
[
-0.71445975,
0.04933271,
-0.43496044
],
[
-0.11921,
-0.59169145,
0.35749243
],
[
0.59708851,
0.82736831,
-0.34484599
],
[
-0.13778529,
-0.51353564,
-0.26884222
],
[
0.215194,
0.01319592,
0.34019035
],
[
0.67773191,
0.51457825,
-0.11272033
],
[
-0.43987859,
-0.10683265,
0.07106616
],
[
0.46105124,
-0.03050543,
-0.22078355
],
[
-0.18728716,
0.16185172,
-0.14194743
],
[
0.52792233,
-0.28119638,
-0.12440167
],
[
-0.24400358,
0.60395917,
-1.10570215
],
[
1.42902431,
-0.35697384,
1.09905437
],
[
-0.55053019,
-0.02951226,
0.15351826
],
[
-0.88914598,
0.20250833,
-0.50813416
],
[
-0.09396473,
0.4592535,
-0.13607029
],
[
0.63710194,
-0.09651364,
-0.85277043
],
[
-0.93495511,
-1.31928281,
-1.2080283
],
[
-0.42062633,
-0.53012288,
-0.4303605
],
[
-0.98694852,
0.61387131,
-0.67531024
],
[
-0.12061983,
-0.12593996,
-0.03646973
],
[
0.31525983,
1.41347481,
-0.16974817
],
[
0.20934161,
0.73618866,
-0.58884124
],
[
0.08453854,
-0.34419065,
0.03754676
],
[
-0.25340384,
-0.12267332,
-0.34057348
],
[
0.12445422,
-0.20628195,
0.1399197
],
[
0.82946237,
-0.38517424,
0.37060298
],
[
0.37217789,
0.35410069,
-0.04864029
],
[
1.13385665,
0.18311421,
-0.01716689
],
[
-0.34646085,
-0.05336796,
-0.0330715
],
[
0.82077749,
-0.94983463,
-0.41503479
],
[
-0.56314452,
0.23092306,
0.74780915
],
[
-0.85982633,
-0.80326076,
0.88321949
],
[
0.59017008,
-0.10707444,
-0.5354322
],
[
-0.19059215,
0.65012414,
0.28053206
],
[
0.85950149,
-0.17903739,
0.4976276
],
[
0.33761315,
0.81139406,
0.49859104
],
[
-0.3629584,
0.34119617,
0.38899983
],
[
-0.51625627,
0.20950626,
0.54829145
],
[
-0.26024112,
-0.89213206,
0.38808542
],
[
-0.73901917,
0.05741711,
-0.2212275
],
[
0.92568172,
0.01687251,
0.66608469
],
[
0.10198377,
-1.74143063,
0.17609692
],
[
0.03241786,
0.08664635,
-0.19106278
],
[
0.63028957,
-0.32364196,
0.70549273
],
[
-0.1534426,
0.59846,
0.28080419
],
[
0.21915457,
-0.55337407,
-0.66925562
]
] |
[
[
0.012736820719435129,
-0.004923900253931355,
0.007162578926079909
],
[
-0.004923900253931355,
0.017675606117544967,
0.008523400811566755
],
[
0.007162578926079909,
0.008523400811566755,
0.024760369683956382
]
] | true
| null | null | null | null | null | 2.975948
| 1.018216
| null |
CO_9712489515181462711760204
|
9712489515181462711760204738240226205088793268662042520820716615145234727238879367451613969311339177893444614350638959203091549902569206052485838127729868
|
9981343416100564124818498724288604547647703720422235917004571338645622069022047977603475507340322593081942020893001920553919216738194059867642002481609209
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.13635115,
1.63274218,
9.02713169
],
[
1.1026846,
10.40362628,
6.53594126
],
[
1.83458539,
5.71368979,
4.05460811
],
[
2.2813659,
6.95170656,
0.86500557
],
[
10.87622072,
5.36145269,
10.27505672
],
[
9.2178776,
8.55116592,
4.99597768
],
[
7.62348584,
0.23068292,
7.71326766
],
[
5.84459925,
2.66154643,
6.24204772
],
[
9.6656831,
2.55249033,
0.28578691
],
[
9.88919566,
0.51918858,
5.26472007
],
[
1.41275368,
9.95024449,
9.73245709
],
[
5.87017265,
6.60894356,
4.51866834
],
[
4.4514023,
10.21150484,
6.09419538
],
[
6.28476477,
2.8864071,
9.951141
],
[
5.22131588,
6.54127023,
9.36028723
],
[
10.86330095,
5.83324477,
7.15958626
],
[
7.26407441,
5.05210836,
1.20285165
],
[
4.07464521,
1.00293776,
3.06750748
],
[
8.17320835,
7.81849846,
8.16518397
],
[
10.18674173,
6.12001746,
2.15399376
],
[
2.42241518,
2.16606675,
5.82815723
],
[
4.19737847,
9.55449941,
0.22898303
],
[
0.50159628,
2.76806755,
3.33447034
],
[
9.21125151,
10.52294616,
10.870853
],
[
2.68061384,
7.46781611,
6.90810229
],
[
3.20364778,
1.21129443,
11.17221714
],
[
2.99705285,
4.13649414,
8.60407526
],
[
3.73153315,
4.22997041,
0.69962346
],
[
7.19630103,
8.15886219,
0.2564547
],
[
7.51347148,
10.9422175,
2.29658273
],
[
3.27188941,
8.58793575,
3.75390981
],
[
8.5203731,
3.7836526,
4.79718666
],
[
0.96006515,
5.33189094,
8.81247782
],
[
7.53172916,
7.48497516,
5.005601
],
[
5.95240854,
0.01344104,
6.67009618
],
[
10.68629846,
9.90647809,
5.46351427
],
[
3.73375748,
8.22051489,
1.79031324
],
[
0.09259064,
4.85534566,
3.20714918
],
[
10.01525266,
2.18968524,
4.07441148
],
[
3.52963149,
6.03450688,
8.13490824
],
[
9.76505289,
7.47327446,
6.6727039
],
[
7.96782795,
9.5247249,
7.22861212
],
[
1.09459077,
6.42531794,
5.93278723
],
[
8.12378772,
8.66978824,
9.95067716
],
[
9.42703052,
0.84119572,
7.25312088
],
[
1.5051004,
8.71591606,
8.07131456
],
[
3.43977149,
5.94545604,
10.97719919
],
[
2.80010684,
0.09385808,
6.55253554
],
[
9.6989368,
4.630416,
0.55738752
],
[
1.75426691,
3.8643914,
4.98695415
],
[
2.88799708,
3.24972042,
10.42768854
],
[
4.98474523,
1.63770498,
10.44357948
],
[
8.63674821,
0.69595269,
1.1462951
],
[
5.61132152,
4.04994974,
0.9605999
],
[
8.54435606,
9.46531217,
1.11261132
],
[
10.90311095,
9.57391249,
10.45523125
],
[
2.80253613,
5.2275988,
2.15989543
],
[
2.2098557,
8.64968056,
11.12486075
],
[
6.5848651,
4.44703759,
5.41579329
],
[
9.97166652,
7.51947002,
3.53718241
],
[
8.53909292,
10.46826771,
4.22023368
],
[
1.30483619,
0.85752217,
10.33785279
],
[
3.41970334,
10.70714858,
10.08785741
],
[
9.7820871,
6.25445539,
8.94796804
],
[
9.83138198,
4.45999236,
6.18905374
],
[
8.31851313,
6.85461842,
1.39516727
],
[
6.12580007,
9.8222439,
1.27794471
],
[
6.19378349,
6.19110994,
2.71145424
],
[
5.09434481,
8.53751562,
4.75734471
],
[
2.25289507,
8.9644352,
5.47908685
],
[
10.02079802,
0.94334953,
10.3217663
],
[
6.58406534,
6.15624178,
10.9180944
],
[
4.15755691,
8.7449648,
7.35068815
],
[
0.49829303,
11.09424343,
8.25749681
],
[
5.10338296,
4.41501507,
9.35492994
],
[
2.03783844,
1.62893387,
3.70910211
],
[
1.52450701,
2.63389009,
7.78786641
],
[
0.19864181,
6.46372002,
0.5620988
],
[
3.66656543,
11.20557496,
1.32913083
],
[
6.02632355,
0.92334879,
2.83843959
],
[
4.44330337,
1.96189567,
4.90681899
],
[
6.5133021,
6.92163714,
7.88622833
],
[
7.63377681,
11.26144438,
9.66301295
],
[
3.61581867,
6.49487946,
4.76849536
],
[
0.47142172,
0.94255385,
5.64767363
],
[
1.58673423,
7.36153925,
2.91860998
],
[
8.60039542,
4.52270936,
2.90459068
],
[
10.81135949,
3.34980885,
9.92088271
],
[
3.44191686,
2.42252361,
1.52690808
],
[
7.80007457,
3.24617439,
11.20218165
],
[
11.16666441,
2.41186409,
1.52730337
],
[
3.69004264,
10.64564271,
4.05838379
],
[
7.67783472,
2.07454811,
5.46180226
],
[
5.23249158,
8.33528155,
10.31318247
],
[
6.71238429,
2.20254009,
8.07209732
],
[
3.95370837,
3.26523556,
7.09937072
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4784"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1156941447276826421388543
|
1156941447276826421388543369819233817720120596060492981246956193747813527027068654205691551315916662567560556541158756968120794076163871375944656618589978
| 2025-04-16T19:02:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.781305
|
[
[
0.54716814,
0.47956973,
-0.33907541
],
[
-0.19290389,
-0.51480829,
-0.14992202
],
[
-0.17082024,
-1.19887475,
0.46616385
],
[
-0.21444883,
0.55262865,
0.90582282
],
[
0.18207005,
0.58534319,
-0.49214329
],
[
0.35316643,
-0.20201682,
-1.52930044
],
[
-0.56043026,
0.19903597,
-1.83056123
],
[
-0.02073954,
-0.34479302,
0.08045328
],
[
0.19581627,
0.15627786,
0.29109269
],
[
0.73254665,
0.27886377,
0.29611951
],
[
-0.76485542,
0.19119906,
-0.88085311
],
[
-0.21975424,
0.75597732,
0.83459472
],
[
0.49379462,
0.11383312,
-0.54436505
],
[
0.9673308,
0.21033807,
-0.02347507
],
[
-0.2928048,
-0.05331101,
0.9462683
],
[
-0.01536345,
-0.02875893,
-0.51436399
],
[
0.37527208,
-0.30337394,
-1.30435389
],
[
-0.13702251,
1.27520844,
-0.67947535
],
[
0.70762078,
-1.48827344,
-0.64496114
],
[
0.66796718,
-0.08140468,
-0.27247334
],
[
-1.13599701,
-0.01643309,
-0.79266608
],
[
0.28089663,
-0.90966531,
-0.66304911
],
[
0.2362625,
0.63945658,
-0.93204365
],
[
0.8148968,
-0.77032843,
1.42850605
],
[
0.40129204,
0.07642755,
0.82082928
],
[
-0.6229316,
-0.5229916,
0.21003425
],
[
-0.70526205,
0.73238669,
0.91862134
],
[
-0.1181545,
1.3613287,
-0.4372291
],
[
0.55044742,
0.03518151,
0.53176884
],
[
1.30431159,
-0.40681889,
-0.1121127
],
[
0.37544869,
-0.3890733,
1.04828245
],
[
0.19865525,
0.45861445,
0.28108294
],
[
-0.44956077,
-0.04415041,
0.54021018
],
[
-0.62356595,
0.15789368,
-0.29062701
],
[
-0.65719549,
-0.46544984,
0.32839946
],
[
0.20145651,
-0.23826436,
0.50286915
],
[
1.13935284,
0.46628565,
-1.64434539
],
[
0.3602944,
-0.08823014,
0.17843166
],
[
-1.39881598,
-0.47907111,
0.24337088
],
[
0.25863644,
0.94847725,
-0.4106366
],
[
0.96224889,
0.39615415,
-0.08012156
],
[
0.23644046,
1.21919057,
-0.24336094
],
[
-0.9527367,
-0.12773495,
0.22641819
],
[
-0.44167244,
-0.31360414,
0.59275911
],
[
-0.86258397,
-0.93693631,
0.95064297
],
[
-0.49866762,
-0.00138504,
0.43508953
],
[
0.24791246,
-0.6953227,
0.30410498
],
[
-0.16717515,
0.71665495,
-0.1291541
],
[
0.28082243,
-0.6898042,
-1.27399918
],
[
0.80746625,
0.17020313,
0.62018284
],
[
-0.34800632,
0.32281065,
0.18617626
],
[
-0.08092462,
-0.86279045,
0.00536977
],
[
0.29648164,
0.27194264,
-0.2725507
],
[
0.91469542,
0.171814,
0.0615829
],
[
0.00530809,
0.03234382,
-0.39953043
],
[
-0.05804732,
0.27635265,
-0.73940441
],
[
-0.36733252,
-0.26149669,
-0.91903692
],
[
0.56405405,
-0.48976687,
-0.08132193
],
[
-0.86043756,
-0.66615189,
-0.19308252
],
[
-0.10304656,
1.43903289,
1.5873668
],
[
-0.16433128,
0.41171453,
0.28824893
],
[
0.21403735,
0.08629561,
0.16213935
],
[
-0.64972808,
-0.22117978,
0.94030054
],
[
0.10173845,
-0.71500057,
0.87654273
],
[
0.01539749,
0.38186282,
0.17731873
],
[
-0.49689634,
0.40100382,
-0.78863137
],
[
-0.73314695,
-0.1826347,
-0.1547443
],
[
-0.73202132,
-0.1488558,
0.69810849
],
[
-0.56966967,
0.41293024,
-0.0259377
],
[
-0.2780146,
0.27680269,
0.18027076
],
[
-0.35773845,
1.00484944,
0.22384987
],
[
0.64110836,
0.03111441,
0.06234148
],
[
0.11069453,
-0.40145206,
-0.26609951
],
[
0.05960327,
-0.5254881,
-0.35361749
],
[
0.20024214,
-0.16905162,
-0.37208742
],
[
-0.0594489,
-0.69120817,
0.13532485
],
[
0.61409909,
-0.94544856,
-0.23252546
],
[
0.19923627,
-0.04282272,
-0.22759137
],
[
-0.2967728,
-0.42491779,
-1.13631229
],
[
-0.15557108,
0.59320383,
0.21514791
],
[
0.4684594,
0.75586788,
1.23368001
],
[
0.18028575,
-0.05909989,
-0.69509696
],
[
-0.01011995,
0.1297637,
0.41241773
],
[
0.26848587,
0.32691099,
0.01590667
],
[
0.54269125,
-0.11518327,
-0.38612543
],
[
-0.43743229,
0.0513648,
-0.05302041
],
[
-0.60534847,
-1.16275707,
0.54634129
],
[
-0.07567563,
-1.00226867,
0.00197545
],
[
-0.84886337,
0.52531783,
0.02595336
],
[
-0.31090645,
0.04785269,
-0.0356635
],
[
0.15495208,
0.04770976,
0.34675636
],
[
0.0186844,
-0.78446982,
1.57423436
],
[
0.70605106,
0.18181412,
-0.53297863
],
[
-1.07786916,
0.80890847,
0.16177134
],
[
0.44648459,
0.33283424,
0.14848537
],
[
0.3189508,
-0.32139635,
-0.25571937
]
] |
[
[
0.019799878819951884,
-0.006907043771787386,
0.0058205301706022745
],
[
-0.006907043771787386,
0.011493198047544497,
0.006657407992056503
],
[
0.0058205301706022745,
0.006657407992056503,
0.018957841542359875
]
] | true
| null | null | null | null | null | 2.145033
| 0.938876
| null |
CO_2989639634243441324417512
|
2989639634243441324417512287832107988046407969069175469507728388685005129785479808992015768795456139773261161341280074437631639474506119155929911155892342
|
3681809961712284654937875050927888769432017242900903505565858722149892724612483019221340624824309496106559992102077137874297041578567199613028263116659244
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12411795,
1.62135541,
8.84085926
],
[
1.10206385,
10.47640097,
6.4495813
],
[
1.85824727,
5.72467901,
4.10787331
],
[
2.17712451,
6.98604949,
0.92965539
],
[
10.67647631,
5.37533354,
10.34383298
],
[
9.11326721,
8.5788465,
5.06198818
],
[
7.64085585,
0.29091081,
7.81162652
],
[
5.85951925,
2.48793602,
6.09857278
],
[
9.62588136,
2.44335004,
0.21377458
],
[
9.69875927,
0.61203323,
5.22264756
],
[
1.48932219,
10.04241299,
9.82207248
],
[
6.00988063,
6.37322398,
4.53188176
],
[
4.55620518,
10.19787562,
5.96168449
],
[
6.18542783,
3.00899748,
9.94859332
],
[
5.1389198,
6.50907629,
9.4612759
],
[
10.87586021,
5.92893914,
7.20716732
],
[
7.27264159,
5.08248492,
1.28111993
],
[
3.99628618,
0.876905,
3.01149044
],
[
8.23084654,
7.96310534,
8.21737253
],
[
10.05233337,
6.12185682,
2.26919309
],
[
2.48424315,
2.12775848,
5.84570569
],
[
4.209825,
9.51673009,
0.34849303
],
[
0.50689488,
2.83420981,
3.35508627
],
[
9.214504,
10.5644752,
10.8212878
],
[
2.76148406,
7.58663364,
6.86519819
],
[
3.36106397,
1.16359634,
10.98414897
],
[
2.95290918,
4.11825118,
8.51134912
],
[
3.66693885,
4.08439236,
0.82701849
],
[
7.22978745,
8.15280088,
0.2707458
],
[
7.4385964,
10.91831317,
2.2675903
],
[
3.44735187,
8.44403844,
3.69210654
],
[
8.60614517,
3.84393929,
4.86584295
],
[
0.80900428,
5.42357885,
8.74233544
],
[
7.6670295,
7.23154183,
5.0926592
],
[
6.00726158,
0.26210837,
6.42699199
],
[
10.64452324,
10.11390983,
5.42756832
],
[
3.73190499,
8.07126596,
1.80415886
],
[
0.13139719,
4.89700216,
3.15043911
],
[
10.16988665,
2.37292668,
4.27300515
],
[
3.45360102,
6.08147138,
8.14790493
],
[
9.67596319,
7.54619247,
6.73354427
],
[
7.94270897,
9.59329973,
7.15273154
],
[
1.2174014,
6.44300982,
6.03642996
],
[
8.46307254,
8.72025426,
10.01344322
],
[
9.41899164,
1.10949808,
7.10326661
],
[
1.68055493,
8.9015375,
7.95854587
],
[
3.32039552,
5.96354401,
11.02755678
],
[
2.97041504,
0.05916496,
6.47619759
],
[
9.44978785,
4.81619663,
0.69073849
],
[
1.61326045,
3.7695225,
4.9069282
],
[
2.96682357,
3.16982296,
10.34996091
],
[
5.19565388,
1.52075829,
10.4794033
],
[
8.60514466,
0.76080395,
1.07098383
],
[
5.56094354,
3.95933666,
0.72494773
],
[
8.56259585,
9.54185224,
1.12231758
],
[
11.10039243,
9.8416112,
10.79178508
],
[
2.90607032,
5.10440421,
2.40149097
],
[
2.21891922,
8.70723785,
11.19759601
],
[
6.69879121,
4.50535192,
5.43903983
],
[
9.99472578,
7.51434283,
3.60591483
],
[
8.48597466,
10.50837795,
4.05141374
],
[
1.47101556,
0.85926715,
10.13944018
],
[
3.58645802,
10.63497027,
10.01256268
],
[
9.66287348,
6.38443876,
8.8981051
],
[
9.8501462,
4.53852485,
6.22685422
],
[
8.29928122,
6.9108275,
1.4841567
],
[
6.11610333,
9.62301714,
1.29231364
],
[
6.16113603,
5.98096512,
2.66441258
],
[
5.28691331,
8.38640297,
4.62993484
],
[
2.38351426,
9.01454467,
5.39380388
],
[
10.06990687,
0.97962392,
10.16374693
],
[
6.56884749,
6.1486691,
11.01599996
],
[
4.34455545,
8.83746538,
7.30248385
],
[
0.37461252,
11.05578243,
8.23834081
],
[
4.99373115,
4.46309405,
9.32140319
],
[
2.08745224,
1.63172059,
3.69828126
],
[
1.42116553,
2.91019881,
7.81193842
],
[
0.21247893,
6.40072749,
0.60356813
],
[
3.53044484,
11.13482305,
1.29770843
],
[
5.96362287,
0.73463733,
2.70607157
],
[
4.37753521,
1.85566277,
4.8011878
],
[
6.60246793,
6.90712013,
8.27245658
],
[
7.66870502,
11.16554879,
9.62000812
],
[
3.65598397,
6.46817446,
4.87815941
],
[
0.51570712,
1.0418636,
5.90631732
],
[
1.70275439,
7.40315031,
3.03099335
],
[
8.64448664,
4.85486223,
3.12583858
],
[
10.72410937,
3.44310555,
9.98064303
],
[
3.6372169,
2.2085562,
1.44114474
],
[
7.82925893,
3.22710573,
11.0305232
],
[
11.12533058,
2.48350424,
1.51655038
],
[
3.85929163,
10.4134712,
3.76885587
],
[
7.67220925,
2.05488398,
5.29702686
],
[
5.44487523,
8.26318765,
10.49081306
],
[
6.5822815,
2.20128206,
8.03818231
],
[
3.92189964,
3.20535469,
6.9938449
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5523"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1155726583120442319312364
|
11557265831204423193123648709395230752463850981020083138412906422514466671172102867749827389595600322605166571760501717164927032419537333250892904621873110
| 2025-04-16T16:25:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.693242
|
[
[
-1.0230371,
-0.398927,
0.27173893
],
[
-0.81581146,
-1.77908338,
-0.81432632
],
[
-0.25353377,
1.02299022,
-1.07537375
],
[
-0.05153226,
-0.49650756,
-0.512958
],
[
-0.13205044,
-0.44003237,
0.73665618
],
[
-0.04619482,
0.85480027,
0.79344554
],
[
1.28256199,
0.19771963,
-0.10375023
],
[
-0.127307,
0.69215285,
0.6142914
],
[
-0.31674455,
0.22599602,
-0.71538859
],
[
0.9203716,
0.45399618,
-0.13845326
],
[
-0.16480375,
-0.13801268,
1.19934385
],
[
-0.05126681,
1.34246998,
0.87759551
],
[
0.68455589,
-0.42656859,
-0.36250278
],
[
-1.54832245,
0.00179409,
-0.43219525
],
[
0.27575962,
-0.48744123,
-0.20031994
],
[
0.4539379,
0.13086791,
1.33247063
],
[
-0.46705387,
-0.31455174,
0.34259858
],
[
-0.24996226,
0.16642442,
-0.24990128
],
[
0.07145561,
0.00713203,
-1.19315903
],
[
0.69077193,
-0.03586503,
-0.54535901
],
[
0.89057845,
0.72284494,
-1.28396809
],
[
-0.37834097,
-0.94531344,
0.51280871
],
[
0.1693228,
0.37093503,
0.71866829
],
[
0.26543908,
-0.36541207,
-0.70070847
],
[
-0.50592222,
0.6772868,
0.88911068
],
[
0.78704487,
0.47673295,
-0.11824202
],
[
0.2635304,
0.72603936,
0.67665768
],
[
-0.15911635,
-1.57062155,
-0.63358982
],
[
1.93194821,
0.52410664,
0.10267971
],
[
0.75021411,
0.19282705,
-0.06714298
],
[
-0.10485882,
-0.66151611,
0.50785917
],
[
1.02254439,
0.96811218,
0.34520111
],
[
-0.34422321,
-0.11022539,
-0.50722275
],
[
-0.3202559,
-0.80108611,
-0.7268343
],
[
-0.71771567,
-0.43029812,
-0.04061371
],
[
0.63436416,
0.3635657,
0.42936184
],
[
0.25077386,
1.27627187,
-0.46709467
],
[
0.84829858,
-0.71091479,
1.02223786
],
[
0.16779719,
-0.51973048,
0.53849532
],
[
0.04294422,
-0.47226463,
-0.10822902
],
[
-0.00432554,
0.11179298,
-0.99554944
],
[
-0.54343584,
-0.80307132,
0.50100741
],
[
0.28571087,
-0.19077834,
-0.90224246
],
[
-0.99426653,
-0.3724827,
0.82776039
],
[
-0.0495167,
0.69019144,
-0.69876808
],
[
0.17596301,
0.0816416,
-0.21129059
],
[
-0.74940755,
0.9118593,
0.40959843
],
[
-0.10551626,
0.50453615,
0.59046964
],
[
-0.05239109,
0.48621142,
0.38981306
],
[
-0.53427505,
-1.88419676,
0.05323041
],
[
0.62051547,
-0.14578576,
-0.28435772
],
[
-0.52359189,
-0.17958546,
-0.08292948
],
[
-0.32124875,
1.33277905,
0.91551763
],
[
0.05287577,
0.14425519,
-0.24968632
],
[
-0.8534958,
-0.71395096,
0.08698501
],
[
0.36880756,
0.04288921,
-0.41465667
],
[
-0.09518083,
-0.10491369,
-0.08848372
],
[
0.03988479,
0.27266715,
0.36233074
],
[
-0.16079541,
-0.22093164,
-0.78707467
],
[
-0.0127894,
-0.03635303,
0.03721498
],
[
-0.54001582,
0.16370303,
-0.11131417
],
[
1.03344072,
0.18984532,
0.4643244
],
[
-0.19558086,
-0.36269448,
-0.45113106
],
[
0.71064604,
-0.79852445,
0.19253594
],
[
-0.49964562,
-0.36144393,
-0.86389518
],
[
0.02768533,
0.58520729,
0.1276575
],
[
0.03807552,
0.09925232,
0.10766859
],
[
0.74765994,
-0.41243756,
-0.85931404
],
[
0.3817959,
-0.59008902,
0.30348279
],
[
0.22510464,
0.63967823,
0.35571778
],
[
0.12042701,
-0.12332444,
0.13843667
],
[
-1.0803406,
-0.62799408,
-1.21325078
],
[
0.22730337,
1.32668576,
-0.6923344
],
[
0.19169193,
0.22989335,
-0.04145492
],
[
0.07534197,
0.58374545,
-0.07682729
],
[
-0.29235829,
0.57564534,
-0.15336292
],
[
-0.00497886,
0.23955345,
0.31031208
],
[
0.61546059,
0.81350482,
-0.61622013
],
[
-0.41610649,
-0.61095163,
-0.31585255
],
[
0.1327797,
-0.18073083,
0.05972503
],
[
0.15475982,
0.03185669,
-0.22335465
],
[
-0.30204086,
-0.50445508,
0.75923458
],
[
-0.38224171,
-0.04694654,
0.05541003
],
[
-0.14074302,
-0.2699896,
-0.52382102
],
[
0.40490614,
-0.49170913,
0.6445558
],
[
0.25852424,
0.43401461,
0.44398975
],
[
-0.37885492,
-0.35304166,
0.02126142
],
[
-0.00197885,
0.18126371,
0.02093569
],
[
-0.30968452,
-0.13363447,
0.05727622
],
[
0.04352463,
-0.133935,
-0.09866689
],
[
-0.36773337,
-0.08142931,
0.48811162
],
[
-0.24336182,
0.41333708,
0.05505117
],
[
-0.66131832,
-0.81276618,
-0.18963186
],
[
-0.72448858,
0.37528178,
-0.2525281
],
[
-0.04964751,
-0.10223492,
0.68332839
],
[
0.04347977,
-0.26680391,
1.03972785
]
] |
[
[
0.06441991849092397,
-0.0031313265372047054,
-0.0026625696472027814
],
[
-0.0031313265372047054,
0.0463568062632911,
-0.0003329657436479303
],
[
-0.0026625696472027814,
-0.0003329657436479303,
0.044397176395248025
]
] | true
| null | null | null | null | null | 2.119862
| 0.89804
| null |
CO_1174963869610949723923717
|
11749638696109497239237173420226526583874269531085009407536785043298719126910329153791436600919567872707801437219216868353692231339362335626013586805597214
|
12609242017838029000308038415183544283191351006379262990131639514376778828915383351409190215554203235795673356460834975088691941099636651991105582750995685
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27191934,
1.48815524,
8.3304879
],
[
1.05995644,
10.3789998,
6.34271407
],
[
2.037222,
5.61049152,
4.08142312
],
[
2.21615991,
7.11131932,
0.79247265
],
[
11.25237677,
5.08668184,
10.16549327
],
[
9.150035,
8.44683083,
4.79291145
],
[
7.52836746,
0.37822732,
8.43069551
],
[
5.92558956,
2.54924668,
6.34845282
],
[
9.77553522,
2.30119964,
0.01813113
],
[
9.59940228,
0.64469282,
5.36490696
],
[
1.37290153,
9.77300918,
9.58380613
],
[
5.76423092,
6.44472988,
4.44059255
],
[
4.56800876,
10.56546733,
6.08166274
],
[
6.03257531,
2.59413424,
10.34620063
],
[
5.18670626,
6.50627245,
9.64590974
],
[
10.82765138,
6.05210881,
6.9873994
],
[
7.26955859,
4.8262507,
1.29346268
],
[
4.12429323,
1.17873421,
3.12453126
],
[
8.45199258,
7.95764449,
8.49939701
],
[
10.17441042,
5.83057122,
2.14668076
],
[
2.41039521,
2.10654005,
5.98199724
],
[
4.63480077,
10.09800529,
0.09278585
],
[
0.76173195,
2.58538523,
2.99473052
],
[
9.49456631,
10.36996618,
11.2658399
],
[
2.95518166,
7.50540337,
6.61517165
],
[
2.29569121,
1.21141736,
0.13349723
],
[
2.86699584,
4.24352871,
8.51575359
],
[
3.61489508,
4.27826784,
0.63948825
],
[
7.20774343,
8.08895037,
0.53359592
],
[
7.52915543,
11.03461215,
2.39627825
],
[
3.26776239,
9.00929467,
3.19403693
],
[
8.52812535,
3.82940087,
4.83095484
],
[
0.95256453,
5.25290131,
8.36361845
],
[
7.31871887,
7.72785355,
4.95604181
],
[
6.11479952,
0.39316749,
6.81541818
],
[
10.55082139,
10.05360364,
5.34669776
],
[
3.50500557,
8.67049328,
1.15836322
],
[
0.29522522,
4.64634479,
2.96278221
],
[
10.28656448,
2.15196554,
3.94780092
],
[
3.59326572,
6.29539382,
8.22971879
],
[
9.5957869,
7.68206744,
6.71048603
],
[
8.08586136,
9.8961,
7.93752502
],
[
1.14502143,
6.48269022,
5.90507141
],
[
8.55929793,
8.74303855,
10.37104101
],
[
9.3309071,
0.90839605,
7.37958303
],
[
1.71266197,
8.85394489,
7.68609702
],
[
3.87616122,
6.14986018,
11.21404878
],
[
2.85445255,
0.07555202,
6.55775178
],
[
10.01588077,
4.25215741,
0.42265706
],
[
2.09046964,
3.84167882,
4.82580227
],
[
1.89659848,
4.27495338,
10.56695637
],
[
3.90292422,
2.19045814,
10.77721177
],
[
8.96166751,
0.56672035,
1.18025973
],
[
5.54214034,
3.74035423,
0.84542663
],
[
8.66844241,
9.43028709,
1.53493677
],
[
0.00598903,
9.90926901,
11.12765903
],
[
2.90662253,
5.33004411,
2.18820277
],
[
1.77800527,
7.97889839,
10.34682886
],
[
6.72157709,
4.39929361,
5.59986735
],
[
10.06903211,
7.1809138,
3.66684402
],
[
8.42329086,
10.60919928,
4.17120958
],
[
0.89296973,
0.89882813,
9.98545288
],
[
3.01094254,
10.76406881,
10.39566239
],
[
9.9454377,
6.45360692,
8.94571708
],
[
9.82778439,
4.61498402,
6.16698457
],
[
8.43362613,
6.58566349,
1.3853782
],
[
6.18733086,
9.79180355,
1.3986647
],
[
6.07285594,
5.49559163,
2.85115826
],
[
4.807082,
7.96642909,
3.52242578
],
[
2.28878879,
8.99731039,
5.0840458
],
[
9.19743943,
0.68650622,
9.95836109
],
[
6.66491665,
6.21177629,
11.23671106
],
[
4.51662437,
8.71828597,
6.85864121
],
[
0.17693439,
10.71427566,
8.12660096
],
[
4.78202024,
4.29779126,
9.57720667
],
[
2.04421007,
1.22429555,
4.00488282
],
[
1.63158759,
2.62145308,
7.80777515
],
[
0.21679595,
6.20769437,
0.63207169
],
[
3.59733417,
0.04454712,
1.49573811
],
[
6.0765786,
1.08933011,
2.63640095
],
[
4.46414906,
1.73538689,
5.11004791
],
[
6.74624436,
7.07197292,
8.38883146
],
[
6.31131229,
0.5331314,
10.15836121
],
[
3.77651759,
6.21617442,
5.19728001
],
[
0.32856435,
1.12923619,
6.12373242
],
[
1.81664368,
7.5205367,
2.78215834
],
[
8.69615064,
4.48197419,
2.90910223
],
[
10.59598993,
3.07050936,
9.57679665
],
[
2.89980916,
2.57259971,
1.88965176
],
[
7.78084821,
3.06582697,
11.30467386
],
[
0.39706701,
1.93377867,
1.10371332
],
[
4.37548569,
10.58920478,
4.07742027
],
[
7.94594061,
2.07901717,
5.43143453
],
[
5.57382818,
8.45031818,
10.5762065
],
[
6.63592716,
2.47650269,
8.26436977
],
[
3.94743588,
3.35997996,
6.9139233
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1144"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1156111674546284370670149
|
1156111674546284370670149977005345436881991135041170720965084726876764959772866990864790565054137165031791711073073296567402819977747062521267141476404768
| 2025-04-16T18:07:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.447926
|
[
[
-0.13191724,
-0.10157375,
0.4785373
],
[
1.75672196,
-0.32414696,
-0.60361057
],
[
0.28177221,
0.98044317,
-0.29681861
],
[
-0.28847022,
0.11427656,
0.29611976
],
[
0.91919595,
-0.12339027,
0.57439693
],
[
-0.46816276,
-0.39659251,
-0.44668566
],
[
-0.21512616,
-0.74078002,
0.80867065
],
[
0.44753355,
0.57994508,
0.9690234
],
[
-0.00440113,
1.28200688,
-0.2620481
],
[
0.15205712,
1.16045235,
-1.43099106
],
[
0.55174796,
-1.15206011,
-0.73823017
],
[
0.67628524,
0.06086154,
-0.14103467
],
[
-0.38290393,
-1.53483909,
0.16709238
],
[
2.54728593,
-0.60088856,
0.18534988
],
[
0.20203604,
-0.09184692,
-0.93836132
],
[
1.02755434,
-0.8580631,
0.86896966
],
[
-0.30906844,
-0.34562227,
0.3898801
],
[
0.50556539,
0.26003206,
-0.92088059
],
[
-1.48257554,
0.14989093,
0.48787767
],
[
-0.20096776,
-0.05692072,
-0.60461647
],
[
-0.59705271,
-0.02813065,
0.45364267
],
[
-0.94371487,
0.07108139,
0.54987417
],
[
-0.82521753,
-1.11071831,
-0.59829472
],
[
-0.22082344,
-0.61057114,
0.4893046
],
[
0.51882991,
-0.19590946,
-0.44216539
],
[
-0.59119399,
0.1149189,
1.04176117
],
[
-0.53708298,
0.97997854,
0.82810948
],
[
0.54877703,
-0.22094777,
0.31784657
],
[
0.2131827,
0.68041922,
-0.57297101
],
[
-1.73644808,
0.37037448,
-0.26302191
],
[
-0.62831546,
-1.43874703,
0.21285329
],
[
0.09179516,
-0.43185261,
0.2540566
],
[
-0.76216127,
0.12665734,
-0.20727145
],
[
0.58025431,
0.19959888,
-0.19074001
],
[
1.05433636,
0.91601832,
0.32690882
],
[
0.19054974,
-0.47509796,
-0.06060081
],
[
0.10310507,
0.17070797,
-0.31844388
],
[
0.62365274,
-0.36993628,
0.10665191
],
[
0.42033388,
0.41130608,
0.24481907
],
[
-0.30648892,
-0.05263215,
0.16421007
],
[
-0.42159775,
0.43152681,
-0.81906779
],
[
0.28312982,
0.17537461,
0.18153614
],
[
-1.070653,
-1.04972573,
-0.3237569
],
[
-0.35513732,
-0.56992501,
0.13676088
],
[
-1.11306065,
-0.08949163,
1.24920982
],
[
-0.66035777,
0.4648451,
1.03639589
],
[
0.08517278,
-0.81348767,
0.07733194
],
[
-1.08218936,
0.08275656,
0.42642263
],
[
-0.57260293,
-0.38586055,
-0.00374963
],
[
-0.75589243,
1.38842938,
-0.08292195
],
[
0.20269178,
0.15494996,
0.24395736
],
[
-0.20544288,
-0.8246667,
0.34792435
],
[
-0.12058253,
0.6353484,
0.14655067
],
[
-0.34040525,
0.18626902,
-0.60961394
],
[
0.13327306,
-0.36306868,
-0.82563485
],
[
-0.68146703,
0.00753335,
0.1300757
],
[
-0.8999833,
0.73873313,
-0.10912085
],
[
0.10130048,
0.56165038,
-0.94601206
],
[
-0.12935329,
-0.13292243,
0.11961008
],
[
-0.55182188,
0.92524532,
1.2925632
],
[
0.38184297,
-0.3295115,
0.76980369
],
[
0.09106615,
0.15502459,
-0.41429879
],
[
-0.28620272,
-0.23069683,
-0.26552666
],
[
0.01506865,
0.04334903,
-0.6896182
],
[
0.32448088,
0.57157752,
-0.533925
],
[
0.2441664,
-1.05227787,
0.49176815
],
[
0.22452772,
0.4622402,
-0.01119154
],
[
0.19714813,
0.49774912,
0.23159789
],
[
0.19691253,
-0.39379784,
0.08408343
],
[
0.24234768,
-0.43277016,
-0.23818275
],
[
-0.26164228,
-0.53157117,
-0.68421397
],
[
0.02228662,
0.03885385,
0.05496566
],
[
0.53113436,
0.39081158,
0.04462471
],
[
0.18775262,
0.59740901,
1.40186797
],
[
-1.17384086,
0.85107549,
-0.45606498
],
[
0.52720869,
-0.34397372,
-0.1504883
],
[
-0.05452884,
-0.44483406,
-0.51510081
],
[
-0.24311741,
-0.72874546,
-0.12323473
],
[
-0.02171274,
1.12571071,
0.39333215
],
[
0.30289674,
-1.08317226,
0.11654087
],
[
-0.67042751,
-0.35886255,
-0.42236049
],
[
0.80802809,
0.08557949,
-0.06412917
],
[
0.26035075,
0.94639822,
-0.42726161
],
[
0.76803204,
0.16118854,
0.45727036
],
[
0.21633633,
-0.27238489,
0.28578219
],
[
-0.1296146,
-0.68270034,
-0.40750031
],
[
-0.14112537,
0.3496992,
0.0141233
],
[
-0.34347694,
0.41919169,
-0.17652375
],
[
0.2156434,
0.23348702,
-0.90527457
],
[
0.01308255,
-0.08662894,
0.07463781
],
[
0.51353127,
0.39250082,
0.81862884
],
[
0.45314206,
0.75728984,
-0.81973997
],
[
0.31106329,
0.32548344,
0.28457196
],
[
0.85766386,
0.45998257,
0.06496682
],
[
0.05774809,
-0.26911728,
-0.17508443
],
[
0.80031574,
-0.52561037,
-0.88686219
]
] |
[
[
0.026552152782480548,
-0.002442607499818537,
0.004438569336038086
],
[
-0.002442607499818537,
0.01738126620278293,
0.0018630671308320218
],
[
0.004438569336038086,
0.0018630671308320218,
0.02791721599811276
]
] | true
| null | null | null | null | null | 2.623754
| 0.936462
| null |
CO_4782548663913693401838559
|
478254866391369340183855976099303998857831926019551193649284708241016489256235568320542993240504888750945405089037771183733158025912020780408455650121040
|
8122260281500027318379570610558117575031783445402437595873969759972658775898490955606420985324169093969044864738058234618075242472462288425594269177468627
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03245814,
1.59861882,
8.67489017
],
[
0.94152162,
10.39388524,
6.46514528
],
[
1.95208654,
5.59452875,
4.17401444
],
[
2.27492267,
7.04293403,
1.10639333
],
[
10.8780919,
5.30899993,
10.22550602
],
[
9.12505753,
8.57982504,
4.91232594
],
[
7.63738369,
0.31018045,
7.74407362
],
[
5.86733165,
2.47767235,
6.06425806
],
[
9.69792598,
2.43558635,
0.25043078
],
[
9.72944819,
0.60161571,
5.35375902
],
[
1.40195979,
10.0959918,
9.85742555
],
[
5.79455175,
6.58257777,
4.50765499
],
[
4.50617671,
10.32438649,
5.97834075
],
[
6.19495871,
2.93350823,
9.93097711
],
[
5.18799896,
6.47073969,
9.59928728
],
[
10.83401497,
5.90043082,
7.05282337
],
[
7.34822884,
5.00719484,
1.21559989
],
[
3.91467546,
0.95739183,
2.98777157
],
[
8.38976083,
7.9022414,
8.16931699
],
[
10.20421938,
6.09054341,
2.16207048
],
[
2.51500288,
2.02417477,
5.87664749
],
[
4.24850567,
9.47268748,
0.33770503
],
[
0.52475286,
2.85265092,
3.35312229
],
[
9.24216249,
10.59134334,
10.83181635
],
[
2.69469477,
7.60889542,
7.06688595
],
[
3.1824784,
1.16889461,
11.01752752
],
[
2.90381926,
4.10485365,
8.53001772
],
[
3.71543703,
4.16528966,
0.74482316
],
[
7.27346445,
8.1353587,
0.33342926
],
[
7.54394231,
10.9752342,
2.26767277
],
[
3.30686929,
8.65243375,
3.76571588
],
[
8.52739493,
3.76801646,
4.7657007
],
[
0.99558771,
5.32830503,
8.68359364
],
[
7.4978214,
7.40658068,
5.13254047
],
[
5.87579437,
0.22292931,
6.60030195
],
[
10.52114239,
10.06385825,
5.51636946
],
[
3.85803756,
8.1531231,
1.90885059
],
[
0.09896216,
4.91835904,
3.33145181
],
[
10.05403507,
2.25505267,
4.16187743
],
[
3.64016927,
6.10386979,
8.15043278
],
[
9.88179904,
7.57925663,
6.69721232
],
[
8.08990726,
9.66028026,
7.13103965
],
[
1.25841596,
6.41198476,
6.0715493
],
[
8.48298434,
8.68958346,
10.02538717
],
[
9.548542,
1.09070858,
7.23866664
],
[
1.61273646,
8.84344194,
8.09117481
],
[
3.50442493,
6.06173689,
11.15222682
],
[
2.9346106,
0.10254094,
6.55908516
],
[
9.75902886,
4.75835983,
0.52671684
],
[
1.94532042,
3.68634399,
4.88041354
],
[
2.77170468,
3.26451036,
10.37169054
],
[
4.94856589,
1.6089431,
10.34806627
],
[
8.73224851,
0.72458382,
1.0396992
],
[
5.63474492,
3.90617025,
1.008108
],
[
8.57214881,
9.58444682,
1.1846863
],
[
11.08284522,
9.85529152,
10.79980029
],
[
2.87838441,
5.00222729,
2.34579535
],
[
2.23432866,
8.67652899,
0.00786939
],
[
6.58972355,
4.29810237,
5.29247974
],
[
10.04402587,
7.5078254,
3.52070527
],
[
8.47154534,
10.54079678,
3.99599875
],
[
1.35848173,
0.84283545,
10.11253476
],
[
3.44928333,
10.65324642,
10.15274458
],
[
9.74535499,
6.24747979,
8.91060862
],
[
9.68724323,
4.50199735,
6.23575574
],
[
8.41869083,
6.92215546,
1.37916269
],
[
6.11506248,
9.56783498,
1.31630895
],
[
6.14702088,
5.92171599,
2.74959313
],
[
5.15229784,
8.64174828,
4.54900559
],
[
2.11663343,
8.99618106,
5.50938638
],
[
10.03907576,
1.05424725,
10.19678968
],
[
6.70225295,
6.15902647,
11.01327634
],
[
4.26886861,
8.77177743,
7.15848662
],
[
0.21122373,
10.90153694,
8.19690297
],
[
5.06790866,
4.3925625,
9.517855
],
[
1.9417609,
1.50694768,
3.7976429
],
[
1.49949737,
2.73473545,
7.79029966
],
[
0.32520434,
6.50525087,
0.60005654
],
[
3.49268729,
11.07775292,
1.32232199
],
[
5.91759962,
0.90244022,
2.63215701
],
[
4.40870552,
1.92096528,
4.86821037
],
[
6.63942074,
6.9953915,
8.30051682
],
[
7.63633026,
11.07384604,
9.57589856
],
[
3.65332821,
6.55947399,
4.75353435
],
[
0.44565084,
0.98808381,
5.85083107
],
[
1.69507635,
7.42424582,
3.11942628
],
[
8.67135909,
4.5570089,
2.92905515
],
[
10.86607884,
3.30667158,
9.9186807
],
[
3.25402531,
2.29083502,
1.5342238
],
[
7.81912747,
3.26764683,
11.1350348
],
[
11.19497786,
2.39539964,
1.5357338
],
[
3.58388825,
10.59581047,
4.1186544
],
[
7.7259784,
1.87849612,
5.30564026
],
[
5.26684063,
8.22133277,
10.51086909
],
[
6.73421147,
2.3079431,
8.04802463
],
[
3.93386285,
3.14540415,
7.12444358
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4897"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6074360775181019716034489
|
6074360775181019716034489003825771097389946817435783716247077303394369562377073306306219563590271064045873821430435858857243456584698104581662448105349634
| 2025-04-16T16:28:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.59318
|
[
[
-0.29863271,
0.0709178,
0.90813811
],
[
-0.45053428,
0.24461641,
-0.23005572
],
[
0.34062436,
-0.35050801,
-0.43419132
],
[
-1.599692,
0.92048888,
-0.18697098
],
[
0.84378655,
-0.55339183,
1.05622852
],
[
-0.14395156,
0.74498534,
0.63414539
],
[
-0.52048706,
0.15990571,
1.39641964
],
[
0.15744129,
0.9598087,
0.93534544
],
[
-0.07997003,
-0.5217704,
0.89470003
],
[
1.00727238,
0.14144968,
-0.26186833
],
[
-0.34698477,
-0.76167116,
0.66591363
],
[
0.5537779,
-1.36709364,
-0.9248574
],
[
1.16043801,
0.835755,
-1.14826638
],
[
1.66096516,
-1.37469007,
-0.31487857
],
[
-0.15955382,
-0.37978548,
0.20765317
],
[
-1.23032089,
-1.28889195,
1.49986006
],
[
-0.44808699,
-0.12653669,
-0.0918814
],
[
0.7681324,
0.89869341,
-0.76372991
],
[
-0.48750004,
0.03608182,
0.17354492
],
[
0.66144596,
-1.98993491,
-0.21291272
],
[
0.87140956,
0.12045923,
-0.36574202
],
[
-0.91101719,
1.57979274,
0.04034246
],
[
-1.32152567,
0.76590815,
-0.60918389
],
[
-0.48970885,
0.92005887,
0.58327523
],
[
0.49598194,
-0.40474032,
1.47688505
],
[
-0.32505921,
0.18772625,
0.01674896
],
[
0.35809627,
0.69848357,
-0.49650274
],
[
0.28805841,
-0.33518662,
-0.58239254
],
[
0.41278775,
-0.92133302,
0.89077461
],
[
0.6673672,
-1.12022483,
-1.12657782
],
[
-0.16004719,
0.41011719,
-0.25188657
],
[
-0.08615245,
1.14985467,
0.74983761
],
[
-0.18939798,
-0.80911935,
-0.34311164
],
[
-0.41688016,
0.12596787,
-0.17777503
],
[
-0.03694859,
-0.34659684,
-0.26459056
],
[
-0.25152258,
0.52268629,
-0.43364319
],
[
-0.12889422,
0.15186631,
0.86074998
],
[
-0.53567802,
0.18575499,
-0.31908581
],
[
1.07842649,
0.57883193,
-0.45548469
],
[
0.62509878,
0.00303258,
-0.23122798
],
[
0.42074595,
0.07304521,
-1.12763159
],
[
0.45395529,
-0.34300846,
-0.22920022
],
[
0.4979899,
0.44099203,
0.02236362
],
[
-0.46689388,
0.29478415,
-0.29871058
],
[
-0.2982346,
0.22389874,
0.20701393
],
[
0.96980099,
-0.48560833,
-0.47714769
],
[
0.75634294,
-0.3709883,
0.09747165
],
[
-0.64168884,
0.55208939,
-0.07109653
],
[
0.14074026,
1.00372802,
0.08317228
],
[
-0.00029507,
-0.190696,
0.21548873
],
[
-0.38549011,
0.24276285,
0.24007461
],
[
0.7414174,
-0.0241201,
-0.5770942
],
[
0.25259547,
-0.08440994,
-0.24165025
],
[
0.44275714,
0.53122003,
-0.28341815
],
[
0.21925795,
0.15176542,
-0.14228607
],
[
1.29131353,
0.05536266,
-0.00925978
],
[
-0.2496123,
-0.20907321,
0.85972827
],
[
0.23721984,
-0.81110633,
1.05977985
],
[
0.31155461,
-0.72731163,
-0.24792838
],
[
-0.02944323,
-0.17017192,
-0.45034243
],
[
0.59437581,
-0.17352367,
0.71336803
],
[
-0.00928041,
0.15410035,
0.24781977
],
[
0.39407167,
-0.58504072,
-0.03984231
],
[
-0.97450015,
0.21716257,
-0.85777143
],
[
-0.41067969,
0.07786889,
-0.72256731
],
[
0.30658846,
0.94040011,
0.01780394
],
[
0.29143177,
-0.23096031,
-0.15390253
],
[
0.61248913,
0.20801864,
0.6876637
],
[
0.38664497,
0.84879622,
0.1649003
],
[
-0.02432512,
0.63632827,
0.09884156
],
[
0.14720467,
0.43311766,
-0.49644358
],
[
-0.64380435,
0.3132695,
-0.11253665
],
[
-0.58204869,
-0.66972717,
0.26336837
],
[
-0.45653355,
0.34803164,
-1.32406317
],
[
-0.95786432,
1.55030169,
-0.39960757
],
[
0.90501433,
-0.59416542,
-0.4441283
],
[
-0.13382426,
0.31597686,
-0.05998319
],
[
-0.36985258,
0.24161433,
-0.28336641
],
[
0.12642324,
0.6403395,
-0.19887146
],
[
-1.60083595,
0.9809746,
0.32548627
],
[
-1.47723607,
-0.7200015,
-1.02541509
],
[
0.18016176,
-0.0637712,
-0.16761927
],
[
-0.14707971,
-0.28689219,
-0.56542173
],
[
-0.55981945,
-0.60882561,
0.04929347
],
[
-0.44466938,
-0.73713688,
0.65329186
],
[
-0.39770538,
-0.35165711,
-0.78428975
],
[
-0.91817939,
0.63375235,
0.04224148
],
[
0.79270413,
0.28616014,
-0.82398771
],
[
-0.29946448,
-0.03314982,
0.52335538
],
[
-0.42723963,
-0.40011576,
-0.07102036
],
[
0.33165154,
-0.04593386,
0.9073016
],
[
-0.22323448,
-1.36929852,
1.14939376
],
[
0.56083639,
-1.06480801,
-0.09107216
],
[
0.46220967,
-1.04585553,
-0.34037398
],
[
-0.25211862,
0.12713156,
1.06074207
],
[
-0.72499983,
0.09498882,
0.65422409
]
] |
[
[
0.02582885404939745,
-0.0029712157499982915,
0.007543099707674876
],
[
-0.0029712157499982915,
0.02490740444712898,
0.007820633959658888
],
[
0.007543099707674876,
0.007820633959658888,
0.03408644060898283
]
] | true
| null | null | null | null | null | 2.329058
| 0.999794
| null |
CO_1085341768251915320863390
|
10853417682519153208633901753025052506296913902331829208853388279427320863646070582861771860058077787421554980743941409885797228719678329379883579540841859
|
6456852913963548633734724426551164622992339641918531628203979817608760568898466625396527716612009884476590825216912633020021472556397596270181879037566303
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31600591,
1.52413982,
8.59842907
],
[
1.12610074,
10.3423964,
6.43226465
],
[
1.93423389,
5.67437353,
4.07316976
],
[
2.38022473,
6.94979085,
0.93242557
],
[
10.8396547,
5.34632468,
10.24017847
],
[
9.24180369,
8.57771083,
4.85948673
],
[
7.5276631,
0.26558043,
7.85553023
],
[
5.80771997,
2.4969446,
6.18111807
],
[
9.66989021,
2.53727032,
0.13590261
],
[
9.64398791,
0.60301547,
5.35311233
],
[
1.36547127,
9.99729283,
9.68771103
],
[
6.00257522,
6.48849537,
4.63834714
],
[
4.47924524,
10.22658368,
6.02010023
],
[
6.08358525,
2.85202644,
10.15733135
],
[
5.24271593,
6.46578177,
9.47462189
],
[
11.03635656,
6.16437436,
7.10480437
],
[
7.31926541,
4.98971788,
1.27068949
],
[
3.86899811,
0.94025973,
3.05784473
],
[
8.35546503,
7.90914858,
8.247531
],
[
10.1304265,
6.20018219,
2.16909412
],
[
2.38526071,
2.11696595,
5.96864571
],
[
4.19178858,
9.49460393,
0.17457955
],
[
0.5275831,
2.75024719,
3.33276796
],
[
9.18825105,
10.52538519,
10.87474799
],
[
2.87054266,
7.55160833,
6.77006247
],
[
2.98022722,
1.11371629,
11.15104119
],
[
2.88563227,
4.13041493,
8.64950121
],
[
3.66242482,
4.10108691,
0.76360914
],
[
7.14136506,
8.23772267,
0.3159984
],
[
7.43982418,
11.09477705,
2.31523582
],
[
3.59983822,
8.49777869,
3.61704928
],
[
8.65634596,
3.89904465,
4.90104363
],
[
0.97715963,
5.45106672,
8.72932243
],
[
7.77750497,
7.30863591,
4.98386322
],
[
5.84029855,
0.30577201,
6.58657269
],
[
10.65153294,
10.06652081,
5.52570988
],
[
3.97212671,
8.04923712,
1.60435327
],
[
0.26515942,
4.8790617,
3.22949038
],
[
10.02751339,
2.26898032,
4.29597139
],
[
3.53546858,
6.14974145,
8.16060774
],
[
9.78734605,
7.73075199,
6.77019797
],
[
7.80900803,
9.64211208,
7.4201767
],
[
1.23670707,
6.38808144,
5.89449334
],
[
8.38121766,
8.62623088,
10.13268368
],
[
9.38894023,
0.88464965,
7.29051905
],
[
1.44747218,
8.76959876,
7.84307112
],
[
3.30350656,
5.84568926,
10.90824618
],
[
2.93536469,
0.05399098,
6.55598437
],
[
9.66776388,
4.68480578,
0.53562085
],
[
1.92441536,
3.75480201,
4.81172066
],
[
2.79209028,
3.17751651,
10.3985529
],
[
4.85388007,
1.52438307,
10.80802951
],
[
8.6170638,
0.86579569,
1.14989212
],
[
5.56774467,
3.82875532,
0.89368417
],
[
8.47236572,
9.54515457,
1.22273241
],
[
10.89192767,
9.6644697,
10.51240538
],
[
2.86764479,
5.27056963,
2.13527371
],
[
2.30539644,
8.56617349,
10.89087889
],
[
6.65235603,
4.64748918,
5.47627055
],
[
10.2894389,
7.58082237,
3.61916111
],
[
8.4410897,
10.62951974,
4.09917176
],
[
1.27186878,
0.82795805,
10.04359251
],
[
3.31333585,
10.73487901,
10.0718398
],
[
9.92687389,
6.51606266,
9.02428016
],
[
9.9781579,
4.71369942,
6.30112748
],
[
8.32662226,
6.79565547,
1.46192608
],
[
6.00526225,
9.78742003,
1.19055682
],
[
6.05635909,
5.85244009,
2.77011798
],
[
5.32163373,
8.46787944,
4.61378751
],
[
2.44615762,
8.99793668,
5.35974567
],
[
10.03305592,
0.96078979,
10.20878349
],
[
6.65808629,
6.1645426,
11.04471754
],
[
4.40672603,
8.77241019,
7.26393143
],
[
0.35091449,
10.90810819,
8.19589091
],
[
5.06864066,
4.30934242,
9.43437377
],
[
1.86659635,
1.40336953,
3.91958535
],
[
1.57038784,
2.69350551,
7.85918605
],
[
0.35625219,
6.35472906,
0.67629648
],
[
3.3030544,
11.02134853,
1.36957767
],
[
5.91806617,
0.79795626,
2.7310734
],
[
4.43881777,
1.97652937,
4.8744781
],
[
6.70542727,
6.84263165,
8.23622094
],
[
7.62134535,
11.31496189,
9.77029587
],
[
3.77077747,
6.62711345,
4.92457262
],
[
0.46472811,
1.12979032,
6.04697143
],
[
1.90357793,
7.48582024,
3.1031763
],
[
8.85977938,
4.59514247,
3.03012846
],
[
10.56733342,
3.36220734,
9.79801135
],
[
3.1638959,
2.31942186,
1.58080548
],
[
7.77480015,
3.33282914,
11.16052934
],
[
11.20276784,
2.46156989,
1.47461258
],
[
3.92679049,
10.52691434,
3.91134389
],
[
7.69564919,
2.22982131,
5.4065196
],
[
5.37235387,
8.3592065,
10.36570457
],
[
6.63658858,
2.225218,
8.1028907
],
[
3.96970592,
3.21929253,
7.05225531
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5156"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6092649013216828534892238
|
6092649013216828534892238569279332640181505081939793104555661998075695301051068470476053685489775813594717702820907401187925921682862836137454015456089886
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.592399
|
[
[
-0.89881892,
0.57465789,
-0.04340677
],
[
0.68977716,
-1.04745583,
-1.62336321
],
[
0.23384534,
1.07339209,
-0.8104341
],
[
-0.45610832,
-1.25819763,
0.09798224
],
[
-1.27035802,
-0.63677438,
2.23996848
],
[
0.1175384,
-0.53738037,
0.34335341
],
[
0.56974979,
1.12772641,
-0.38630715
],
[
-0.00096719,
0.19424959,
-0.88094813
],
[
-0.73599388,
0.33852372,
-1.01985459
],
[
-0.96114431,
0.96725534,
0.19529454
],
[
-2.46693635,
-0.1077037,
0.74639925
],
[
1.33053786,
-0.40897121,
-0.50832619
],
[
-0.29119281,
-0.38882673,
1.29025677
],
[
-0.1307134,
-0.83081334,
0.27493955
],
[
0.64340839,
0.13191541,
-0.44546096
],
[
0.62086311,
1.02761428,
-0.0506865
],
[
0.98201926,
0.66440589,
-0.02042137
],
[
-0.24061573,
0.30793469,
0.09525756
],
[
-0.67962872,
-0.43585108,
-1.2253822
],
[
-0.20013085,
-0.0358392,
0.06841806
],
[
0.56442297,
-1.05850295,
0.92767317
],
[
-0.4380865,
-0.51659711,
1.16174778
],
[
-0.1841834,
-0.16677413,
-0.22800738
],
[
1.40874932,
1.80336614,
-1.3473786
],
[
0.31613982,
-0.16701881,
-0.71868159
],
[
0.16575199,
0.70346548,
0.88994063
],
[
1.6369298,
-0.94089866,
-1.10957986
],
[
-0.04964817,
0.70223106,
1.12025422
],
[
-0.497897,
-1.17294496,
0.95820438
],
[
0.44148733,
0.50734971,
0.09432914
],
[
-0.94141343,
-0.0910526,
0.28985333
],
[
-0.1889557,
0.5053673,
0.59970261
],
[
-0.44165718,
0.42158745,
0.01693023
],
[
-0.83291588,
0.09825448,
0.17160395
],
[
0.24815922,
0.5849726,
-0.63943444
],
[
0.09354052,
-0.54251174,
-0.11403015
],
[
1.11026109,
0.90183032,
-0.19193501
],
[
-0.08638299,
0.56735963,
0.20754317
],
[
0.38383621,
0.54166908,
-0.60525499
],
[
-0.61120923,
0.47451795,
0.34136039
],
[
-0.34715531,
0.11649436,
0.88700016
],
[
0.35849181,
-1.45273787,
-0.11633741
],
[
0.12795493,
0.01997651,
-0.14750749
],
[
0.77197992,
-0.19987136,
-0.47601047
],
[
-0.45415758,
-0.28208745,
-0.09086003
],
[
0.67247437,
-0.35041401,
-0.58774307
],
[
-0.03983245,
-0.11166517,
-0.56382354
],
[
-0.30517629,
-0.16453026,
-0.40536116
],
[
0.38643092,
0.26624985,
0.14417093
],
[
0.03064653,
-0.20307451,
-0.0293199
],
[
-0.47410992,
0.12997071,
-0.73612216
],
[
0.36394354,
0.32871466,
0.20062071
],
[
0.41872954,
-0.24708066,
-0.10719917
],
[
-0.55438255,
-0.26757261,
-0.1775231
],
[
0.38916926,
-0.00044475,
1.06303414
],
[
-0.06625541,
-0.23719405,
-0.92268962
],
[
-0.82553569,
0.36732511,
0.45709566
],
[
0.28638067,
-0.07272317,
-0.30578249
],
[
0.27669833,
-0.23581842,
0.38574527
],
[
0.61957471,
0.01143013,
-0.86285143
],
[
0.35287075,
-0.4642307,
0.67285136
],
[
-0.57969285,
-0.56745073,
0.15169774
],
[
0.83345832,
0.26948202,
-0.76380815
],
[
0.31013165,
0.08327499,
-0.43154363
],
[
-0.28357202,
-0.41669705,
-0.15664307
],
[
0.08285197,
-0.68551478,
-0.020962
],
[
-0.97504496,
0.22380037,
-0.27699114
],
[
-0.40300301,
-0.24734606,
0.42847789
],
[
-0.13930649,
0.61016846,
-0.10431138
],
[
0.06751747,
-0.49888632,
0.56559787
],
[
0.28513593,
-0.1728219,
0.42813774
],
[
-0.25843745,
0.25322295,
-0.60375624
],
[
0.11889038,
0.36300459,
-0.01401798
],
[
-0.66958937,
-0.48770831,
1.07504389
],
[
-0.23536407,
-0.52658193,
0.47171532
],
[
0.41765514,
-0.30181643,
0.38963167
],
[
-0.89872549,
0.03134696,
0.1876896
],
[
0.91761262,
0.70302341,
-0.01870545
],
[
0.2166119,
-0.84885127,
-0.15104181
],
[
0.51089343,
0.25775058,
-0.271316
],
[
-0.07625844,
0.0242246,
0.46264751
],
[
0.3612513,
0.71239359,
0.93779681
],
[
-0.56272548,
1.14113793,
0.473661
],
[
-0.91263705,
0.07341089,
0.06470084
],
[
0.71917667,
0.49572775,
-0.5148291
],
[
-0.16691125,
-0.35827462,
0.42003265
],
[
-0.53918499,
-0.23812387,
-0.19091856
],
[
0.53877285,
-0.25789052,
-0.37776754
],
[
0.58220233,
0.08804663,
0.14459463
],
[
-0.03200917,
-0.29264134,
-0.07370196
],
[
-0.43751098,
-0.03289363,
-0.0147239
],
[
-0.22528304,
-0.19075402,
-0.81836175
],
[
-0.33551597,
-0.40630597,
0.20196261
],
[
0.11273536,
0.399778,
0.24976143
],
[
-0.07271382,
0.04443915,
-0.24265141
],
[
0.84388947,
0.03483785,
-0.06425787
]
] |
[
[
0.04351775895667845,
-0.00239019465786977,
-0.004342533032672749
],
[
-0.00239019465786977,
0.029924197231177077,
0.005627008922086501
],
[
-0.004342533032672749,
0.005627008922086501,
0.027304060683494905
]
] | true
| null | null | null | null | null | 2.655585
| 0.929612
| null |
CO_6792717954758073082668283
|
67927179547580730826682831302026834682563476991767282079968217344330908889591889515436957027908736552332695297546966565765398822965294590279742957321136
|
564782345255628709500839385339338620160465731925787064132982386476883563417953803729474827003126298661902569493691391906085253091967211991979300840176487
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00143523,
1.55569262,
8.39391549
],
[
0.99394039,
10.44781798,
6.4919553
],
[
2.00128296,
5.59910328,
4.01421905
],
[
2.29532356,
7.10772739,
0.99229455
],
[
11.23381421,
5.08630332,
10.05270136
],
[
9.16993083,
8.55556269,
4.70427754
],
[
7.63701287,
0.3940163,
8.42627948
],
[
5.90286271,
2.64183517,
6.44036177
],
[
9.71818843,
2.34508488,
0.11191331
],
[
9.69242288,
0.69862703,
5.45073782
],
[
1.54251533,
10.03767599,
9.75448242
],
[
5.93666771,
6.43164345,
4.52418107
],
[
4.53430504,
10.82636378,
6.04021743
],
[
6.07632879,
2.64744262,
10.22162599
],
[
5.18030789,
6.42736689,
9.58007225
],
[
10.78071962,
5.96848381,
6.92910161
],
[
7.21592268,
4.8434843,
1.238945
],
[
3.91869292,
0.94973101,
3.08192343
],
[
8.45400425,
7.94941086,
8.34689604
],
[
10.19878448,
5.89714412,
1.96688101
],
[
2.47811987,
2.24731516,
5.90674999
],
[
4.26332529,
9.61739406,
0.16112435
],
[
0.71651209,
2.67147055,
3.04248594
],
[
9.43790746,
10.33212933,
0.00095542
],
[
2.72984697,
7.68726634,
6.81122341
],
[
2.54980024,
1.2427251,
0.01735461
],
[
2.74071303,
4.35619657,
8.58271838
],
[
3.63836448,
4.1786463,
0.44456853
],
[
7.22452895,
8.09814962,
0.31523094
],
[
7.33691028,
10.88458816,
2.32038532
],
[
3.57104122,
8.51524399,
3.75875534
],
[
8.63051062,
3.69144841,
4.64224644
],
[
0.94597628,
5.2696891,
8.28144805
],
[
7.66069514,
7.35642147,
5.00338834
],
[
5.98357398,
0.43915187,
7.0662575
],
[
10.53068425,
10.18438179,
5.49865865
],
[
3.54762565,
8.5115748,
1.7363805
],
[
0.38342951,
4.68498558,
2.92206788
],
[
10.26362237,
2.20336171,
4.21588778
],
[
3.64895183,
6.23824733,
8.03394562
],
[
9.77516168,
7.70125437,
6.58457427
],
[
7.99947705,
9.89821715,
7.86815339
],
[
1.18732008,
6.41728132,
5.87878753
],
[
8.39239393,
8.83713625,
10.2280171
],
[
9.42021783,
1.18337083,
7.41074247
],
[
1.61998884,
8.84949475,
8.02937879
],
[
3.73313424,
6.20440007,
11.18683883
],
[
2.83531524,
0.21147978,
6.75664851
],
[
9.96343718,
4.41089745,
0.36880907
],
[
1.8914688,
3.76087533,
4.77704396
],
[
1.97743822,
4.18566054,
10.47602539
],
[
4.02611791,
2.22401356,
10.59101535
],
[
8.65707264,
0.60847756,
1.20966819
],
[
5.56366932,
3.75837671,
0.81277101
],
[
8.49765792,
9.31873225,
1.38741287
],
[
0.04562014,
10.07763204,
11.25135167
],
[
3.06267474,
5.25277623,
2.09836781
],
[
2.37566855,
8.57024624,
10.88194373
],
[
6.6170502,
4.28687093,
5.29607042
],
[
10.02207566,
7.25962949,
3.57135879
],
[
8.33373631,
10.5033917,
4.02244
],
[
1.20849524,
1.0623719,
9.94977125
],
[
3.2376941,
10.87386258,
10.28887786
],
[
9.927277,
6.30165577,
8.90734661
],
[
9.80208092,
4.6481787,
5.93807722
],
[
8.49529707,
6.7242188,
1.211324
],
[
6.11183685,
9.64669624,
1.17207198
],
[
6.31377681,
5.69439874,
2.76327096
],
[
5.46853462,
8.13728835,
3.71651051
],
[
2.07181803,
9.10389835,
5.28800978
],
[
9.37109766,
0.67656024,
9.99445104
],
[
6.58906519,
6.11740917,
11.1034607
],
[
4.34144209,
8.89192483,
6.57626982
],
[
0.29848677,
10.87110724,
8.26488187
],
[
4.77194283,
4.41709189,
9.5584396
],
[
1.96333316,
1.34600778,
3.94850278
],
[
1.68106192,
2.74068754,
7.76986942
],
[
0.29915997,
6.32029674,
0.42777338
],
[
3.39894138,
11.32599064,
1.40328807
],
[
5.838184,
0.80117465,
2.70820198
],
[
4.46127555,
1.66494178,
5.07201574
],
[
6.81377007,
6.8805776,
8.24568462
],
[
6.54788567,
0.59596521,
10.03731356
],
[
3.7893926,
6.56324571,
4.86736858
],
[
0.33372224,
1.08424371,
6.27653816
],
[
1.80713751,
7.38408642,
2.99078727
],
[
8.82450493,
4.46204437,
2.78654367
],
[
10.58200473,
3.13252143,
9.64828023
],
[
2.62480425,
2.57344909,
1.63884224
],
[
7.7773621,
3.12066743,
11.26398084
],
[
11.30814241,
1.99636118,
1.33106728
],
[
4.08006969,
10.52202688,
4.11841557
],
[
7.88823706,
1.98375932,
5.35467093
],
[
5.35755079,
8.32634026,
10.38242891
],
[
6.7273274,
2.65333376,
8.29026879
],
[
3.95007816,
3.33578898,
6.98665834
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2430"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6108099846866816548417261
|
610809984686681654841726178671186850970657199930908004736264208554767220254232072157595149877464103537596803838664796869836254219005236357705684734455135
| 2025-04-16T15:09:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.966424
|
[
[
-0.6114297,
-1.1728118,
1.06564618
],
[
0.31854693,
1.30807567,
0.96819061
],
[
-0.51638231,
-0.84584014,
0.74487104
],
[
0.49146984,
0.13107259,
-1.46147636
],
[
-0.19330791,
-0.27355704,
-0.74772136
],
[
1.13601885,
-0.76082765,
-0.11659576
],
[
-0.74947134,
0.00848753,
0.74090603
],
[
-0.29567674,
0.75966403,
0.13418533
],
[
-2.14704188,
0.15575208,
0.6246605
],
[
0.14941068,
-0.17733957,
0.36958855
],
[
0.04110023,
0.05539265,
-2.01214962
],
[
-1.25643919,
-1.13220632,
-0.9672372
],
[
-1.03638705,
1.08460987,
0.21444677
],
[
0.11717219,
0.19976539,
0.0434357
],
[
0.50325431,
-0.17095176,
-0.07151632
],
[
0.41460424,
1.09364178,
0.71016805
],
[
0.66969828,
0.5382297,
0.59553404
],
[
-0.9505959,
0.52409842,
0.71740049
],
[
-0.4564511,
-0.21051457,
0.40980141
],
[
-0.76314678,
-0.13494135,
0.16649978
],
[
-0.22976922,
0.79038949,
0.31531084
],
[
1.42287061,
-0.5945518,
-0.08629856
],
[
0.81018747,
-0.22497442,
0.44434219
],
[
-0.03567507,
1.31650148,
0.08069192
],
[
-0.33522306,
0.17140583,
0.30681452
],
[
0.97803252,
0.81289814,
-0.44570258
],
[
-0.10318383,
-0.74810094,
-0.36503829
],
[
-0.85650384,
-0.3835249,
-0.45926144
],
[
0.1695346,
0.43444969,
-0.79277353
],
[
-0.04361679,
1.63690869,
-1.45764593
],
[
0.56276864,
-0.30709537,
0.53858486
],
[
-0.73217019,
-0.63652756,
0.07341018
],
[
-0.71094933,
-0.14890894,
-0.00246094
],
[
1.12764503,
0.44872161,
0.25042242
],
[
0.16168079,
-0.76087365,
0.37545297
],
[
-1.04825773,
0.12155501,
-0.19591846
],
[
-0.83640675,
-1.32708545,
0.0482719
],
[
1.16023938,
-0.74058716,
0.0019643
],
[
-0.25121571,
0.15756388,
0.49750183
],
[
0.85539937,
0.05979981,
0.23709276
],
[
-0.08648909,
0.54265444,
0.25108717
],
[
-0.17873787,
0.49583213,
0.05770174
],
[
0.36330265,
0.12716262,
-0.03321186
],
[
-0.070794,
-0.54307962,
-0.20168104
],
[
0.82915963,
0.27461511,
-0.74337203
],
[
0.33905193,
-0.97996522,
-0.63091459
],
[
-0.01310365,
0.42081058,
-0.40121102
],
[
0.85008837,
0.36704993,
-0.82167941
],
[
-1.33547138,
-1.22197384,
0.55962284
],
[
-0.13474108,
0.8673954,
0.40176704
],
[
-0.46508508,
-0.0864634,
0.37421025
],
[
-0.19065026,
0.04304661,
-0.30791773
],
[
-0.33521359,
-1.17837251,
0.03684549
],
[
-1.00110225,
-0.68752441,
0.0017529
],
[
-0.00586749,
-0.57617898,
0.73756855
],
[
0.22987341,
0.03922736,
0.45398073
],
[
-0.54455544,
0.40422821,
0.57476279
],
[
-0.58244552,
-0.60214873,
1.02281528
],
[
0.14699212,
-0.45477416,
0.03147983
],
[
-0.47708029,
0.51263871,
0.23736217
],
[
1.18705723,
-0.6272805,
1.19889429
],
[
-0.46620213,
0.78442634,
0.26803163
],
[
-0.27947375,
0.52834615,
-0.60006625
],
[
0.23628949,
-0.20195528,
-0.97244917
],
[
0.28276256,
-0.55348486,
0.10330053
],
[
-0.60936666,
0.34718412,
0.25489888
],
[
0.55449243,
0.00430823,
0.36618602
],
[
-0.08894675,
0.4991135,
0.12466964
],
[
-1.24418495,
0.68344412,
-0.48889435
],
[
-0.60495152,
0.12198412,
-0.10168044
],
[
0.39155006,
-0.18868473,
-0.19029856
],
[
-0.86868354,
0.24771969,
-0.78699428
],
[
0.07364209,
-0.85876336,
-0.06799985
],
[
0.08914464,
-0.28218309,
-0.73297461
],
[
-0.17209965,
0.29837748,
0.39897272
],
[
-0.43446887,
-0.83887403,
-0.95634978
],
[
-0.35235748,
-0.56564433,
-0.44860965
],
[
1.62756779,
1.4338744,
0.50205814
],
[
-0.32994343,
-0.08849208,
0.98309408
],
[
0.85789889,
-0.24647911,
-0.09104531
],
[
0.66774871,
-0.15971815,
0.33587346
],
[
0.48928777,
-0.35203817,
-0.06483189
],
[
-0.09347817,
-0.08243504,
-0.7818172
],
[
0.12381355,
0.54202829,
0.1563788
],
[
0.12161648,
0.22486585,
-0.87616916
],
[
0.47646397,
-0.26308491,
-0.19433324
],
[
0.63824365,
-0.00706612,
-0.23228296
],
[
0.50211313,
-0.05224491,
-1.73276362
],
[
-0.13204206,
0.09038098,
0.57965971
],
[
1.71607866,
0.73482874,
0.37069624
],
[
1.13367481,
-0.25324672,
1.0844274
],
[
-0.24751573,
-0.39815558,
-0.39755415
],
[
0.53590705,
0.34529974,
0.05805682
],
[
0.19544397,
0.65060306,
0.32737321
],
[
-0.1948186,
-0.57771401,
-0.36388666
],
[
-0.08006582,
0.20842732,
0.02122093
]
] |
[
[
0.04506979539118738,
-0.005342266101552641,
-0.003121804440950185
],
[
-0.005342266101552641,
0.035124118089989796,
0.007745260552986844
],
[
-0.003121804440950185,
0.007745260552986844,
0.0315144520051656
]
] | true
| null | null | null | null | null | 2.241484
| 1.00632
| null |
CO_5083224532984351534112354
|
5083224532984351534112354568116544462335306912876090539374271862420724318210084210977748604891339641741952608302168514198298736108280534805901335914292406
|
11290051234717941790370120472545770924854992692585166104220689254786682434928827926250671296114688685681887130113574134700288233807616986171866390635363498
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0347168,
1.56678674,
8.29424059
],
[
0.95990914,
10.24203209,
6.44393398
],
[
1.98230177,
5.66322933,
4.04863913
],
[
2.28442975,
7.07899837,
1.13640032
],
[
11.28072433,
5.1266508,
10.22635154
],
[
9.09914085,
8.58852194,
4.77960875
],
[
7.7519029,
0.43253519,
8.29301949
],
[
5.91858371,
2.59081389,
6.34347994
],
[
9.77648214,
2.33547062,
11.28856132
],
[
9.64382579,
0.76440538,
5.25510525
],
[
1.31743964,
9.98884801,
9.83040684
],
[
6.03366952,
6.41313267,
4.51199126
],
[
4.59254879,
10.72251077,
6.10184634
],
[
6.0258604,
2.56279659,
10.15888372
],
[
5.18553965,
6.45342451,
9.66435958
],
[
10.85658071,
5.94519184,
7.01566992
],
[
7.37434051,
4.78299096,
1.12888316
],
[
3.98194796,
0.9786063,
2.99468611
],
[
8.43948067,
7.90404495,
8.36346199
],
[
10.24587791,
5.99614808,
2.03589757
],
[
2.50214815,
2.05090243,
5.88601238
],
[
4.08960146,
9.66786426,
0.14689296
],
[
0.74341592,
2.74262183,
3.00265271
],
[
9.27686446,
10.33122603,
11.12231726
],
[
2.86692956,
7.65796223,
6.82082305
],
[
2.43039515,
1.26099967,
0.06625646
],
[
2.88156756,
4.32744885,
8.56201985
],
[
3.72759353,
4.19460216,
0.58058342
],
[
7.1178278,
8.04297063,
0.52292835
],
[
7.34922867,
10.9287555,
2.30658355
],
[
3.56062653,
8.57735678,
3.75947001
],
[
8.49414633,
3.95857339,
4.70394321
],
[
1.00068181,
5.3412155,
8.38073151
],
[
7.57931724,
7.37175103,
5.1065038
],
[
6.1317772,
0.5487868,
6.78069197
],
[
10.58775425,
10.12880524,
5.33854354
],
[
3.54996611,
8.70986914,
1.80294807
],
[
0.13368927,
4.81253503,
3.16763567
],
[
10.46071758,
2.00490219,
3.94352503
],
[
3.49707398,
6.29751958,
8.18594719
],
[
9.72862623,
7.60967251,
6.63349697
],
[
8.15683081,
9.82109066,
7.82819055
],
[
1.14178073,
6.4130154,
5.88660333
],
[
8.2342539,
8.77989641,
10.28157449
],
[
9.31482423,
1.20965346,
7.27691974
],
[
1.66509462,
8.91351601,
7.97195179
],
[
3.77814995,
6.15886117,
0.02799487
],
[
2.77303885,
0.05635761,
6.75263298
],
[
10.00194599,
4.56546006,
0.36074039
],
[
1.99575924,
3.67692018,
4.62464111
],
[
2.12231939,
4.15716366,
10.44218561
],
[
4.05872413,
2.19773693,
10.79778873
],
[
8.79246043,
0.69315826,
1.16945633
],
[
5.64393046,
3.89239748,
0.7858162
],
[
8.45810986,
9.43613574,
1.37988133
],
[
11.06062094,
9.66122435,
10.95478934
],
[
2.87039561,
5.27049112,
2.15115944
],
[
2.44190779,
8.53783285,
10.81274407
],
[
6.64394633,
4.45305041,
5.43068497
],
[
10.049398,
7.44036449,
3.51713091
],
[
8.17000537,
10.5732752,
4.07641783
],
[
1.02208368,
0.79207283,
10.02801087
],
[
3.13552761,
10.90140993,
10.24803143
],
[
9.9735061,
6.38106278,
9.08752228
],
[
9.73915546,
4.72590871,
6.00160972
],
[
8.53222812,
6.67537201,
1.24499509
],
[
5.98094915,
9.75529316,
1.17656879
],
[
6.33497757,
5.57642605,
2.78184112
],
[
5.49685057,
8.16296802,
3.84843463
],
[
2.26582096,
9.02266037,
5.34593993
],
[
9.31100266,
0.72364834,
9.90009026
],
[
6.73447782,
6.11404532,
11.06592646
],
[
4.43824404,
8.96628339,
6.87219645
],
[
0.12464557,
10.79752565,
8.26273911
],
[
4.7905012,
4.36685484,
9.51875547
],
[
2.01626267,
1.34887359,
3.99968142
],
[
1.65705007,
2.76303746,
7.81459418
],
[
0.36750084,
6.30183773,
0.54090801
],
[
3.35532702,
11.3064858,
1.32001326
],
[
5.84983746,
0.97668888,
2.53910424
],
[
4.39012687,
1.69117627,
5.01231467
],
[
6.66334308,
7.10767313,
8.3855144
],
[
6.59393916,
0.65458023,
9.96882155
],
[
3.70119386,
6.5506426,
4.92687422
],
[
0.3761258,
1.0281954,
6.29243035
],
[
1.72145347,
7.46050764,
3.06946239
],
[
8.71030793,
4.48287149,
2.8089738
],
[
10.71904461,
3.12664456,
9.72655983
],
[
2.7862312,
2.54151618,
1.72505468
],
[
7.69904987,
3.00116287,
11.17394138
],
[
0.05984337,
2.20112265,
1.11179922
],
[
4.18253766,
10.54544926,
4.1373306
],
[
7.9005601,
2.07820019,
5.13393604
],
[
5.29806793,
8.23518507,
10.57363027
],
[
6.73646378,
2.69802566,
8.20352634
],
[
4.05338225,
3.20399719,
7.01507387
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2888"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6108916670832885102741718
|
6108916670832885102741718740566858934338213674419405422371989698640047795826343555594809679963610688463194015684801109721986551097931717056588315895114879
| 2025-04-16T17:42:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.037091
|
[
[
-0.22546763,
0.09595967,
0.24634185
],
[
-0.17237857,
0.64796702,
0.01411857
],
[
0.14732297,
-1.30290062,
0.65756598
],
[
0.72064137,
0.79598084,
-0.37645511
],
[
0.15352573,
-0.29528784,
-0.22978844
],
[
0.0194221,
-0.63147458,
-0.96375024
],
[
0.6026012,
-0.84865154,
0.29459202
],
[
-0.24747567,
0.40522127,
0.0795006
],
[
0.72414392,
-0.73990655,
-0.96346917
],
[
0.48464758,
-0.43373165,
-1.03883238
],
[
1.88499289,
0.67802812,
-0.00424274
],
[
-0.53580762,
-1.68705054,
1.88017325
],
[
0.00241957,
0.60142231,
-1.35950257
],
[
-0.89446619,
0.42722554,
0.16261
],
[
-0.1159876,
0.62028811,
0.47603374
],
[
-0.61777301,
0.43385022,
0.00476355
],
[
0.00665196,
-0.88945857,
0.30830374
],
[
-0.14574479,
0.20750589,
-0.58241945
],
[
-1.36724845,
0.01526917,
-1.63829546
],
[
0.59948491,
0.30611927,
1.08119404
],
[
0.3756143,
-0.29158028,
0.35073633
],
[
-1.22993427,
-0.95388678,
-1.14540146
],
[
0.44005474,
0.7480485,
-0.26986428
],
[
-1.75454356,
0.55428042,
0.32996724
],
[
0.59494388,
-1.20646047,
1.69894841
],
[
-0.58690786,
-0.30771066,
0.26371864
],
[
0.09454194,
0.45426251,
-0.63581451
],
[
0.03238562,
-0.27785395,
0.52619245
],
[
-1.47193166,
-0.44682317,
0.33401538
],
[
0.2318533,
-1.34438642,
1.16600822
],
[
-0.21778238,
-0.70273294,
-0.76312727
],
[
1.05315202,
0.38864892,
-0.55585441
],
[
0.51230963,
-0.43097168,
0.06933604
],
[
0.57623428,
0.31594371,
0.23778343
],
[
-0.19787242,
-0.40177759,
-0.23279403
],
[
0.38691432,
0.73152172,
-0.12751282
],
[
-0.20160649,
-0.16094513,
0.61830832
],
[
-0.0305988,
0.6271481,
-0.40978649
],
[
-0.11004929,
-0.34406773,
0.28594591
],
[
0.0146903,
-0.6738489,
1.07720551
],
[
0.24470966,
-1.2639539,
0.51862221
],
[
-0.09541397,
-0.28928974,
0.432495
],
[
0.70794994,
0.94698869,
-0.35727672
],
[
0.45919954,
1.01576275,
0.84631389
],
[
0.1810904,
0.19455728,
0.89001534
],
[
-0.54008087,
0.18916121,
-0.23444811
],
[
-0.23161499,
-0.44049623,
0.24518589
],
[
-0.83420657,
-0.00774993,
-0.43263644
],
[
-0.34471357,
0.41894752,
-0.12657179
],
[
0.20404087,
0.59310136,
-0.10119408
],
[
-0.01497651,
0.07570694,
0.65640867
],
[
1.19475443,
0.41838939,
0.10651872
],
[
-0.10547045,
0.5779406,
-0.15646784
],
[
-0.7207206,
0.21930376,
-0.93940548
],
[
0.44584976,
0.59804224,
-0.56495464
],
[
0.41646275,
-0.44340936,
0.39727832
],
[
0.1261792,
-0.20226337,
-0.09520052
],
[
-0.5289543,
0.28287234,
-0.52875224
],
[
-0.51156806,
0.7860346,
0.68967418
],
[
-0.30928357,
0.2343751,
0.28054146
],
[
-0.12443683,
0.48496109,
-0.31194302
],
[
-0.28304443,
-0.02021219,
0.04073873
],
[
-0.25723921,
-0.22355288,
-0.46323457
],
[
0.68605094,
-0.07300685,
-0.51199664
],
[
-0.82446231,
-0.61033759,
-0.19902714
],
[
1.64790835,
0.26938179,
0.3713133
],
[
0.62627283,
0.89292712,
0.72028811
],
[
-0.36449835,
0.26657274,
-0.45845593
],
[
0.40420341,
1.19793933,
-1.05512722
],
[
0.00575776,
0.3464441,
-1.15398424
],
[
-0.10272084,
-0.15810109,
0.04278417
],
[
-0.48444277,
0.05035235,
-1.15850206
],
[
-0.8284369,
-0.24501249,
0.24544568
],
[
0.7497321,
-1.1221092,
0.29131648
],
[
-0.25601951,
0.12393884,
-0.04678397
],
[
0.42280095,
0.14046787,
-0.21597338
],
[
-0.59962885,
0.07899702,
0.45710565
],
[
-0.36485749,
-0.21224559,
0.18085784
],
[
1.06550496,
-0.47791705,
0.54210241
],
[
-0.56201065,
-0.49994223,
-0.28870531
],
[
-0.48749583,
0.00152437,
-0.30194326
],
[
0.5071611,
0.67850267,
0.365308
],
[
0.09028286,
-0.5735406,
0.10378073
],
[
-0.3585891,
0.1974689,
-0.61119726
],
[
0.26332283,
-0.45573443,
0.24410367
],
[
-0.1366539,
0.6062595,
-0.29870043
],
[
0.31261742,
-0.58066981,
0.95378666
],
[
-0.29009513,
-0.06268044,
-0.87384365
],
[
0.0911197,
0.13895385,
-0.2437334
],
[
0.0842133,
0.49920891,
0.09383107
],
[
-0.24115214,
0.29601554,
0.28291198
],
[
-0.17021278,
0.5014561,
1.06354578
],
[
-0.01626469,
-0.82846796,
0.11990893
],
[
-0.24156452,
-0.34216741,
0.25828518
],
[
-0.25958443,
1.01239213,
-0.49466995
],
[
0.98498393,
0.23897098,
-0.01009829
]
] |
[
[
0.04219653664415773,
-0.002663454724404377,
0.000006587850467278521
],
[
-0.002663454724404377,
0.035848164568349196,
0.005308656280200291
],
[
0.000006587850467278521,
0.005308656280200291,
0.031295674789564375
]
] | true
| null | null | null | null | null | 2.582301
| 0.946128
| null |
CO_1365324394771238654986887
|
1365324394771238654986887646629243417637465380134466821789575602437415860295960006907691217227791110896042348738318731593510667429008308989689239166762428
|
3988298021663392739758739319887047743795444024161104199267332639368711518618222473890665104005710805920404918245155590892008366685676718223025045853712642
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24623321,
1.4967981,
8.50333606
],
[
0.95573488,
10.32164394,
6.50930571
],
[
1.84886685,
5.60366037,
3.89694097
],
[
2.26098063,
7.05195224,
0.96610572
],
[
11.05387012,
5.16039779,
10.21366109
],
[
9.21784871,
8.59216518,
4.78362281
],
[
7.54632264,
0.45323756,
8.28451904
],
[
5.89821046,
2.55036853,
6.31778067
],
[
9.76296282,
2.3726695,
0.22424932
],
[
9.6154814,
0.75658867,
5.46765205
],
[
1.47362305,
9.96173673,
9.72636259
],
[
5.96050509,
6.61216909,
4.35514473
],
[
4.52744353,
10.73418882,
6.09701485
],
[
6.14313326,
2.55895055,
10.27321272
],
[
5.22738467,
6.44578194,
9.51038429
],
[
10.90841919,
6.00987123,
7.02743101
],
[
7.15763837,
4.9025908,
1.24157504
],
[
3.9694927,
1.03670594,
3.06854515
],
[
8.49306821,
7.87449261,
8.36386804
],
[
10.09100159,
5.91480009,
2.01980995
],
[
2.37025608,
2.11364333,
5.95973649
],
[
4.28686334,
9.70085693,
0.27889696
],
[
0.67430883,
2.50405128,
3.17456437
],
[
9.5908803,
10.34945142,
11.13863907
],
[
2.90295232,
7.64117195,
6.61413986
],
[
2.5550712,
1.30366324,
0.04547772
],
[
2.83703756,
4.23603535,
8.55163723
],
[
3.71755928,
4.21154346,
0.43292685
],
[
7.2925961,
8.15359486,
0.29123212
],
[
7.46148209,
11.03989138,
2.21570288
],
[
3.43014262,
8.61244542,
3.73644542
],
[
8.54569182,
3.83621583,
4.74278465
],
[
0.87239096,
5.40021947,
8.5166808
],
[
7.63888372,
7.38180997,
4.95377918
],
[
6.06998231,
0.44096324,
6.87213765
],
[
10.48481928,
10.11764801,
5.53684117
],
[
3.65496963,
8.47136226,
1.73394351
],
[
0.20517307,
4.64539514,
3.10377416
],
[
10.20539402,
2.25056311,
4.12735436
],
[
3.64669385,
6.2621,
7.94783288
],
[
9.81963074,
7.82069764,
6.7004519
],
[
8.01437858,
9.84984348,
7.86618567
],
[
1.1580554,
6.16800967,
5.87182665
],
[
8.60281836,
8.63949971,
10.19270821
],
[
9.2828357,
1.14021249,
7.36554357
],
[
1.84235383,
8.8794621,
7.95349335
],
[
3.65915919,
6.1765858,
11.05897918
],
[
2.84457839,
0.09615594,
6.82114096
],
[
10.11849036,
4.37765349,
0.58900569
],
[
1.94353205,
3.57209476,
4.6546958
],
[
2.17112721,
3.83221287,
10.39467129
],
[
4.11927786,
2.13314829,
10.64190826
],
[
8.96678665,
0.55854959,
1.20120807
],
[
5.60281371,
3.63742786,
0.92037852
],
[
8.56947912,
9.36137317,
1.36318621
],
[
0.03058412,
9.79015544,
11.05135371
],
[
2.81139368,
5.27563021,
2.0148458
],
[
2.49075232,
8.56947527,
10.90471986
],
[
6.64353268,
4.17405783,
5.24729262
],
[
10.11237592,
7.39584241,
3.45799802
],
[
8.36206936,
10.44806621,
4.06116225
],
[
1.20098601,
0.8404252,
9.92511656
],
[
3.27090125,
10.90635687,
10.31249669
],
[
9.75388728,
6.25919669,
9.06997224
],
[
9.84994363,
4.75150761,
6.01041561
],
[
8.34568683,
6.63453113,
1.20179166
],
[
6.13713653,
9.74433454,
1.12841469
],
[
6.14317099,
5.58777384,
2.77285599
],
[
5.33010677,
8.25496466,
3.78843832
],
[
2.02819201,
8.98611113,
5.37387645
],
[
9.67916062,
0.77913788,
10.0420134
],
[
6.46687836,
6.18778619,
11.19377829
],
[
4.5770264,
8.83104684,
6.48351739
],
[
0.03575153,
10.7796142,
8.24541985
],
[
4.85629145,
4.36288882,
9.59636743
],
[
1.8927266,
1.11165851,
4.04864287
],
[
1.53634413,
2.77420194,
7.74156548
],
[
0.35126322,
6.44388617,
0.42397265
],
[
3.22594933,
11.29685478,
1.44114723
],
[
6.00011206,
0.98750645,
2.68101819
],
[
4.48601816,
1.59245792,
5.1137035
],
[
6.82539067,
6.77700794,
8.30526186
],
[
6.72905188,
0.67701297,
10.09774346
],
[
3.70052055,
6.62512024,
4.91635405
],
[
0.30528155,
1.10603157,
6.24625903
],
[
1.75801937,
7.37972046,
3.02644556
],
[
8.63559033,
4.59107131,
2.79615623
],
[
10.75408872,
3.1247591,
9.86293013
],
[
2.97443556,
2.50867091,
1.82833691
],
[
7.85283889,
3.07786461,
11.28419457
],
[
0.22209523,
1.92024336,
1.29378909
],
[
4.06666921,
10.51375982,
4.0293201
],
[
7.89220319,
2.05393241,
5.36769629
],
[
5.48304676,
8.43109669,
10.36525014
],
[
6.70032059,
2.44208589,
8.25128947
],
[
3.89381345,
3.1706405,
7.04586136
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1866"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6094020663984047353878286
|
609402066398404735387828620665221341030182667256195219297486024417347280856614594245575138916357544700665082213986196652419913205460221851436034327287007
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.902051
|
[
[
0.01287243,
0.52805006,
0.0358803
],
[
0.43783395,
-0.59725295,
0.69336641
],
[
-0.33792299,
0.41643816,
-0.43423261
],
[
-0.98098251,
-0.99047547,
0.13571375
],
[
1.2215502,
-0.51257903,
-0.66623135
],
[
1.9538399,
-0.61480643,
-0.48029992
],
[
-0.04751025,
-1.12638222,
-0.71131709
],
[
-0.31682941,
0.48218533,
-0.87455113
],
[
0.48149124,
1.13736754,
1.6223687
],
[
1.18685331,
0.50467656,
-0.72286666
],
[
0.33072066,
-0.96194905,
-1.00286396
],
[
-0.12328028,
-1.430788,
1.20881997
],
[
-0.35843254,
-0.65271979,
-1.51452474
],
[
0.77983923,
0.47376372,
0.34998476
],
[
-0.15108653,
-0.17902137,
-0.048205
],
[
0.52380066,
0.5707435,
0.73655656
],
[
0.88826489,
-0.09431145,
-0.94124495
],
[
-0.18859941,
-0.7251371,
-0.01622335
],
[
1.45295108,
1.20508696,
-0.00786634
],
[
-0.06145886,
-0.14826513,
0.07325247
],
[
-0.24594692,
0.32974238,
0.82198869
],
[
-0.4846168,
-0.66672721,
0.23048324
],
[
0.61617484,
1.42686671,
1.66623203
],
[
-1.88279089,
-0.75844266,
0.55063452
],
[
-1.19735066,
0.03693489,
-0.11800438
],
[
-0.52402812,
-0.23784501,
-0.21638524
],
[
-1.09996209,
-0.13004936,
0.73041516
],
[
-0.74173078,
-0.16921795,
0.38483013
],
[
-0.23281485,
0.8711892,
0.7359726
],
[
0.14591257,
-0.28898997,
-0.94414133
],
[
-0.40079648,
-1.22131412,
0.43840716
],
[
-0.13350949,
-0.47907432,
-0.1320438
],
[
-0.15346429,
-0.33378117,
-0.18923538
],
[
-1.05621519,
-0.21048254,
0.24035958
],
[
1.0825519,
1.13758058,
0.05136311
],
[
0.39417705,
-0.01687973,
0.2709737
],
[
0.62373764,
0.44203762,
-0.83763791
],
[
-0.01978793,
-1.07941079,
0.03106776
],
[
-0.20021255,
-0.98787206,
0.23050026
],
[
0.71935153,
0.32524467,
0.7865701
],
[
-0.78116542,
-0.19787551,
-0.60571284
],
[
0.03918609,
-0.39069934,
-0.13205739
],
[
0.21409861,
-0.35493377,
-0.70280638
],
[
0.68522965,
0.31274302,
0.23248904
],
[
0.24217427,
-0.45582385,
1.74725797
],
[
0.371098,
0.74680352,
-0.21795383
],
[
-0.35038122,
0.47347372,
0.09220773
],
[
-0.69588411,
0.18782919,
-0.15935204
],
[
0.00346408,
-0.2773772,
-1.18517969
],
[
-0.24567053,
-0.0685949,
-0.14511887
],
[
0.21902787,
0.06497664,
0.74168195
],
[
-0.65229124,
-0.20245615,
0.05886278
],
[
0.20216726,
-0.47923708,
-0.26374258
],
[
0.0768699,
-0.02399107,
-0.19282081
],
[
0.08863699,
0.64832013,
-0.93346044
],
[
0.20355246,
0.05853371,
0.24061092
],
[
0.24385988,
-0.46646423,
0.75404027
],
[
0.41443706,
1.57360401,
-0.32227158
],
[
-0.40192248,
-0.21931334,
0.4435375
],
[
-0.20575702,
0.96530941,
0.63026655
],
[
-0.47960695,
0.41470415,
-0.52245816
],
[
0.83742371,
-0.58702643,
0.31706143
],
[
0.36771785,
0.43658681,
0.91789931
],
[
-1.08333642,
0.30525708,
0.66501534
],
[
0.37286378,
0.16652529,
0.59100236
],
[
-0.42074594,
0.64465199,
-0.60643649
],
[
-0.91498255,
0.42533611,
0.0374721
],
[
-0.71875801,
0.41843222,
0.134535
],
[
-0.3559081,
1.5266032,
-0.98673599
],
[
-0.23757521,
0.34339573,
0.71138183
],
[
-0.41890079,
0.81623122,
-0.47226089
],
[
0.0310358,
-0.69506486,
-0.16883655
],
[
0.59291245,
0.14138696,
0.20360065
],
[
0.5976585,
-0.41032672,
0.33112422
],
[
0.68583856,
-0.14494773,
0.16465576
],
[
0.35666968,
0.48466857,
-0.03599308
],
[
-0.16478932,
-0.05953271,
-0.86622216
],
[
-0.43955825,
0.04319621,
-0.34681479
],
[
-0.21325172,
1.07492959,
0.20898806
],
[
-0.06880527,
0.00622767,
0.18607953
],
[
0.00585616,
0.22497126,
0.15295232
],
[
-0.36625873,
-0.36999758,
-0.02624495
],
[
0.27991316,
-0.37360045,
0.01248824
],
[
-0.02823453,
-0.0387301,
0.15240033
],
[
0.20085271,
0.37586961,
-0.232563
],
[
0.80895267,
-0.46311341,
-0.53705374
],
[
-0.32027852,
-0.09932372,
-0.32745582
],
[
-0.38358556,
-0.4293476,
0.46807131
],
[
0.1018374,
-0.80827576,
-0.26298206
],
[
-0.33248566,
-0.00672303,
-0.38426317
],
[
-0.64877008,
-0.56242919,
-1.29494137
],
[
0.00544951,
0.32282977,
-0.02934717
],
[
-0.82329968,
0.08740033,
-0.54090101
],
[
-0.10488461,
0.1819378,
0.01117217
],
[
0.63498952,
-0.00875947,
0.39543416
],
[
1.03144263,
-0.53479071,
-0.22532525
]
] |
[
[
0.04590736839816956,
-0.0033859936536155457,
-0.0005858181163143834
],
[
-0.0033859936536155457,
0.038013215690033866,
0.007499886650449369
],
[
-0.0005858181163143834,
0.007499886650449369,
0.042589545580766476
]
] | true
| null | null | null | null | null | 2.278585
| 0.954454
| null |
CO_9125284792048942408065571
|
9125284792048942408065571639101938240647815032039144793892846774383000026116977367290836187264145428422901183752612990690196092805376369457328424088589877
|
8861932795032528559380701185200931271979219311282484272538363321004039404600677961338410845594841707791347307150758761946985471352249974076728101503847415
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28288861,
1.45746711,
8.31244899
],
[
0.90373949,
10.30553015,
6.31728489
],
[
2.06129571,
5.63399252,
3.98158926
],
[
2.32959183,
7.19301512,
1.01034785
],
[
11.1176854,
5.09498754,
10.23410685
],
[
9.10735058,
8.53864767,
4.80870451
],
[
7.5991835,
0.54396336,
8.45112768
],
[
5.91315311,
2.63830148,
6.3609432
],
[
9.7019448,
2.24609825,
11.2202303
],
[
9.49721822,
0.71036184,
5.38043966
],
[
1.38306323,
9.96461886,
9.71246066
],
[
5.98700117,
6.57018222,
4.50702836
],
[
4.50923592,
10.82808395,
6.13290064
],
[
5.99051616,
2.70302222,
10.253132
],
[
5.16318883,
6.48392367,
9.63821437
],
[
10.90220085,
6.01649822,
7.00418901
],
[
7.25074734,
4.79073844,
1.39177192
],
[
3.99669563,
1.08522632,
2.99891078
],
[
8.31818537,
7.95568165,
8.29862637
],
[
10.30806876,
5.87789181,
2.0935591
],
[
2.42928531,
2.08748884,
5.85877727
],
[
4.32449297,
9.72584313,
0.14768251
],
[
0.67313781,
2.56193736,
3.00662134
],
[
9.54750863,
10.27797317,
0.01824103
],
[
2.85435693,
7.61098368,
6.72119155
],
[
2.51829004,
1.31723503,
0.0002343
],
[
2.84527777,
4.28273927,
8.42489943
],
[
3.62554792,
4.26262784,
0.39892165
],
[
7.32469544,
7.95711348,
0.42219391
],
[
7.44704337,
10.89021996,
2.40802246
],
[
3.5549204,
8.67783789,
3.74347201
],
[
8.63830659,
3.80400319,
4.75981194
],
[
0.98800699,
5.3163741,
8.43166487
],
[
7.63687193,
7.41107828,
5.31315617
],
[
5.94710359,
0.36619919,
7.11169002
],
[
10.4401268,
10.13334896,
5.3713895
],
[
3.59829129,
8.64490243,
1.73190612
],
[
0.38107727,
4.7925301,
3.10151018
],
[
10.25167264,
2.33217157,
4.18913882
],
[
3.59517657,
6.20277451,
7.95500935
],
[
9.87571032,
7.81861379,
6.81219639
],
[
7.91124137,
9.92658102,
8.06204937
],
[
1.26856033,
6.4174686,
5.92340126
],
[
8.48265884,
8.61148751,
10.28797354
],
[
9.27549018,
1.24051278,
7.26760832
],
[
1.61204014,
8.72766084,
7.87841173
],
[
3.73128628,
6.19980877,
11.13451907
],
[
2.7767384,
0.10494563,
6.73974765
],
[
10.16365528,
4.31112183,
0.57931938
],
[
2.14083414,
3.68822277,
4.68015455
],
[
2.04337576,
3.8893299,
10.36866283
],
[
4.12482912,
2.15024719,
10.66885923
],
[
8.82776071,
0.54636761,
1.2867685
],
[
5.54060201,
3.77227852,
0.80761006
],
[
8.65186965,
9.20110545,
1.63421559
],
[
0.01610598,
9.78241384,
11.14191942
],
[
2.87037941,
5.3865413,
1.98079744
],
[
2.30125368,
8.37636703,
10.73002407
],
[
6.72038828,
4.30628967,
5.41094107
],
[
9.96514693,
7.22408109,
3.57107431
],
[
8.2623155,
10.46724816,
4.27408984
],
[
0.92725058,
0.95038937,
10.06578665
],
[
3.15622444,
10.82057846,
10.09888933
],
[
10.03294489,
6.19521169,
8.90348437
],
[
9.82309305,
4.75588716,
5.95729769
],
[
8.50430168,
6.45566029,
1.28374045
],
[
6.2877654,
9.712922,
1.09005305
],
[
6.33485,
5.5162215,
2.92412215
],
[
5.53330578,
8.17024001,
3.68855699
],
[
2.07709635,
9.05705734,
5.1683099
],
[
9.41751415,
0.49575759,
10.01566472
],
[
6.52922794,
6.14165917,
11.17935045
],
[
4.38257924,
8.87703009,
6.40961461
],
[
0.09918172,
10.74377339,
8.17682225
],
[
4.63605416,
4.39967565,
9.58801234
],
[
1.90304499,
1.16639599,
3.90743916
],
[
1.60205269,
2.61948933,
7.80169877
],
[
0.41834073,
6.36871981,
0.55010239
],
[
3.47285843,
11.28770786,
1.30758327
],
[
5.94397584,
0.88094398,
2.5861579
],
[
4.44831262,
1.60106849,
5.07733791
],
[
6.70941051,
6.95405891,
8.37124132
],
[
6.52142357,
0.81172563,
10.08025936
],
[
3.79658755,
6.63774328,
4.82273276
],
[
0.31782235,
0.99282454,
6.18836003
],
[
1.75125348,
7.48937828,
3.07337041
],
[
8.80658,
4.44993444,
2.90014814
],
[
10.54646812,
3.11686716,
9.52922386
],
[
2.83518857,
2.60051527,
1.74745491
],
[
7.86818171,
3.08097503,
11.30209515
],
[
0.07708185,
1.96461328,
1.31059546
],
[
4.13499376,
10.58825072,
4.06178119
],
[
7.84164632,
1.9791397,
5.39066061
],
[
5.40304506,
8.34657156,
10.45748424
],
[
6.55429604,
2.67599592,
8.22353728
],
[
3.8875277,
3.33747754,
6.91482094
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2539"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6103730219144064317623322
|
6103730219144064317623322992532407816404703473110997959445902412239311572430612854346191268311729088445656451763294939682500073992663679861677442891147698
| 2025-04-16T21:44:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.605933
|
[
[
-0.0746396,
-0.82546278,
1.40994863
],
[
0.47570298,
1.21186801,
0.21012179
],
[
-0.03180052,
-0.83985414,
-0.09314375
],
[
-0.64435497,
-0.30189523,
0.52542141
],
[
-1.87648798,
-0.98603074,
0.07674104
],
[
0.67534937,
0.09546175,
0.34398333
],
[
-0.5214234,
-1.68322254,
1.7038349
],
[
-1.17898568,
0.16674692,
-0.18819687
],
[
0.53933942,
-0.12335052,
-0.92133554
],
[
0.0715637,
0.92543679,
0.06109027
],
[
-0.73562843,
-0.63256074,
1.20929498
],
[
0.28690383,
-0.06494919,
-0.15761553
],
[
-1.03343148,
0.54024852,
-0.5859566
],
[
0.2246168,
-0.62430174,
-0.98271612
],
[
-0.39485002,
0.59525752,
1.24106962
],
[
0.31270197,
-0.51262074,
0.53097767
],
[
0.42204822,
-0.41666867,
0.19194461
],
[
-0.05129498,
0.30481394,
0.55238579
],
[
1.17594301,
0.94197618,
-0.33822476
],
[
0.02894041,
-1.34841041,
-0.07411738
],
[
0.1141784,
-0.03152103,
0.55072542
],
[
0.62080514,
-0.22904659,
-0.54175085
],
[
0.95046614,
0.33082491,
-0.44399472
],
[
0.60060902,
0.35362252,
0.08878844
],
[
-0.07098775,
-0.80275926,
-0.48603932
],
[
-0.22858387,
-0.0116074,
-0.54890514
],
[
-0.76859152,
0.3338781,
0.42803027
],
[
-3.02715831,
0.5481995,
-0.19493543
],
[
-0.90510545,
0.39609274,
-0.42117073
],
[
0.51430766,
-0.14401497,
-1.40559795
],
[
-0.34330862,
-1.40910474,
0.02507138
],
[
0.13408539,
0.00922137,
-0.21885226
],
[
0.79447713,
0.12587987,
-0.81280794
],
[
0.02244978,
0.20355075,
-0.20579656
],
[
0.23629916,
0.38286303,
-0.16666118
],
[
-0.41748522,
-0.18849197,
-0.05040956
],
[
-0.25784051,
0.1529906,
0.21411072
],
[
-0.68565715,
0.5882868,
-0.03042316
],
[
-0.43238298,
0.10619562,
0.11182549
],
[
0.2820096,
-0.29477642,
0.82966756
],
[
-0.02990046,
0.16820885,
-0.56222185
],
[
0.06109375,
-0.17580757,
-0.07601632
],
[
0.66674009,
-0.34355204,
-0.22409154
],
[
-0.18594973,
0.30278004,
0.69933378
],
[
0.72505587,
0.74165012,
-1.79866646
],
[
0.40081999,
-0.27952663,
0.18317109
],
[
0.00083666,
0.19503343,
0.24302726
],
[
-0.13080845,
0.03445689,
0.2189682
],
[
0.51247829,
0.60248633,
0.38431507
],
[
0.06376737,
-0.71420833,
0.369361
],
[
0.78155441,
-0.26744642,
-0.08693596
],
[
-0.16395022,
-0.17403708,
0.23504684
],
[
-1.15431016,
-0.88791277,
-0.33653702
],
[
1.84979008,
-0.1350419,
0.78503981
],
[
1.09103323,
0.1566533,
-0.01328251
],
[
0.07942503,
0.23216762,
-0.85158389
],
[
0.63586955,
-1.0638637,
-0.66854854
],
[
-0.47182428,
0.4107832,
-0.23437284
],
[
0.42316195,
-0.20908381,
-0.8766063
],
[
0.04789156,
0.69119431,
0.78344816
],
[
-0.03768884,
0.05716315,
0.10405376
],
[
0.22412492,
0.0234398,
0.00231218
],
[
0.39238184,
-0.21464758,
0.37377597
],
[
-0.43817071,
1.11812984,
-0.55835993
],
[
-0.00830388,
-0.13890984,
-0.48192734
],
[
-0.38115133,
-0.03963851,
-0.09411463
],
[
-0.1536891,
-0.22612523,
-0.36165775
],
[
0.03621221,
-0.74582302,
-0.33196455
],
[
-0.1624451,
0.75312654,
0.5197213
],
[
0.19502122,
0.54000841,
0.25899308
],
[
-0.59402713,
0.17982479,
1.85646982
],
[
-0.62642664,
-0.57088525,
-0.05421577
],
[
-0.3014674,
-0.48788399,
0.25818883
],
[
0.78964916,
-0.1528539,
-0.80337733
],
[
0.86315698,
0.12741973,
-0.3155764
],
[
-0.91541674,
0.41093893,
0.30001062
],
[
0.00258117,
-0.41236493,
-0.74314052
],
[
-0.06143498,
0.26564275,
-0.13743549
],
[
-0.32807545,
0.10298927,
0.25536988
],
[
0.44156065,
0.42337564,
0.06001933
],
[
0.79135602,
-0.2202132,
-0.16193418
],
[
-0.62739422,
-0.44142945,
-0.72239656
],
[
-0.06551587,
0.01250805,
0.23205485
],
[
-1.03870115,
0.21694771,
-0.15367978
],
[
0.12971466,
-0.1507383,
-0.48754849
],
[
0.1206126,
1.0008969,
0.58338311
],
[
0.42648519,
0.25537252,
0.74399946
],
[
0.53952441,
-0.24081627,
-0.19245283
],
[
-0.31951264,
0.33841273,
0.68589246
],
[
-0.16250296,
0.07095484,
-0.16182882
],
[
0.51366853,
0.54953378,
-0.10739618
],
[
0.36831397,
0.97456278,
-0.27684303
],
[
-0.00730546,
-0.10589805,
0.08551505
],
[
0.28323615,
0.3133363,
0.28196725
],
[
0.10834369,
0.04491718,
-0.05540225
],
[
-0.00120764,
0.19468066,
0.01850494
]
] |
[
[
0.04004659963017231,
0.0013188861967945152,
-0.0004181203004107648
],
[
0.0013188861967945152,
0.043830734513486666,
0.005389037380715724
],
[
-0.0004181203004107648,
0.005389037380715724,
0.0422174242663871
]
] | true
| null | null | null | null | null | 3.082565
| 0.886394
| null |
CO_3382166983871833160615855
|
3382166983871833160615855805474521585294529800382847115763432795171737237892536068295874014529248616709588569597844468334923720987443385949610728744379240
|
3267161325854754603616477413903002382437978866282857817061643777117030342375400310705365194725656629041666047450370759987686686342866340946840632638589204
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28407062,
1.59506587,
8.27585782
],
[
1.01501823,
10.24541204,
6.3292805
],
[
1.94454684,
5.71440254,
3.94774574
],
[
2.30784759,
7.29190726,
0.70215562
],
[
0.02094086,
5.10158915,
10.18871715
],
[
9.09876176,
8.40965778,
4.79861361
],
[
7.84617587,
0.5182446,
8.26328451
],
[
5.87762296,
2.57090255,
6.61897894
],
[
9.6704014,
2.39976684,
0.10065003
],
[
9.73813184,
0.57444303,
5.2107027
],
[
1.30944313,
10.03900155,
9.60578637
],
[
5.78815905,
6.43623872,
4.51486761
],
[
4.68457251,
10.70350522,
6.08787065
],
[
5.85195756,
2.42950941,
10.553458
],
[
5.20192422,
6.42073502,
9.64002042
],
[
10.76479537,
6.03270684,
6.96742212
],
[
7.28295114,
4.73542939,
1.33546439
],
[
4.10869346,
0.87704865,
3.11556302
],
[
8.45444882,
7.75547953,
8.59947852
],
[
10.24571669,
5.83864715,
2.0238026
],
[
2.48800683,
2.1377243,
5.87715052
],
[
4.67010354,
10.14647447,
0.09942961
],
[
0.81299318,
2.5604584,
2.94604143
],
[
9.2817586,
10.34144743,
11.08719475
],
[
2.8851775,
7.71856672,
6.66871318
],
[
2.34656984,
1.28018762,
0.07350443
],
[
2.84592672,
4.30643514,
8.52270393
],
[
3.62085567,
4.27578123,
0.56626672
],
[
7.19664704,
7.9994877,
0.68608012
],
[
7.538659,
11.0821267,
2.45974639
],
[
3.55111152,
8.57590252,
3.35407363
],
[
8.17511919,
4.07433376,
4.72339435
],
[
0.83661405,
5.26963449,
8.33445392
],
[
7.33077,
7.56699454,
5.04625211
],
[
6.22138454,
0.3717151,
6.89560681
],
[
10.60935654,
10.01085521,
5.33070938
],
[
3.47774237,
8.87155044,
1.37089201
],
[
0.38866626,
4.60213948,
2.99614094
],
[
10.69513506,
1.58980035,
3.86780998
],
[
3.57669909,
6.23988808,
7.95314757
],
[
9.56232054,
7.70748687,
6.75306792
],
[
8.0775278,
9.87347511,
8.39605201
],
[
1.02489726,
6.56626197,
5.83574803
],
[
8.5105931,
8.40476308,
10.50097544
],
[
9.37333287,
1.02734444,
7.2468502
],
[
1.66168873,
8.93065501,
7.74790436
],
[
3.75552019,
6.25016296,
11.17482157
],
[
2.87875172,
0.03518947,
6.56595891
],
[
9.86264621,
4.43751068,
0.35666288
],
[
2.10782198,
3.82060461,
4.77596426
],
[
1.88911814,
4.32066981,
10.4624058
],
[
3.77939892,
2.32667073,
10.58226101
],
[
8.99064351,
0.66852351,
1.21525876
],
[
5.4140993,
3.73154641,
0.8926746
],
[
8.43333734,
9.45555901,
1.45270372
],
[
11.13422892,
9.94336881,
11.11207093
],
[
2.94748742,
5.38498088,
2.20076067
],
[
1.9324249,
8.26695586,
10.40869432
],
[
6.47483476,
4.36919258,
5.96284668
],
[
9.9600322,
7.14025794,
3.57293586
],
[
8.38833874,
10.47274492,
4.21266803
],
[
0.96913003,
0.95278954,
9.9310861
],
[
3.02703889,
10.85318275,
10.27930881
],
[
9.93018472,
6.2047454,
8.98713781
],
[
9.58531387,
4.79395717,
5.97917653
],
[
8.38239288,
6.57179838,
1.53691253
],
[
6.09961577,
9.87116558,
1.55145322
],
[
6.60854171,
5.09555447,
3.36092631
],
[
5.25302764,
7.48184458,
2.95523593
],
[
2.19996885,
8.96038523,
5.11043402
],
[
9.27054767,
0.73458974,
9.77761159
],
[
6.62747214,
6.10473254,
11.22358815
],
[
4.58121867,
8.86451536,
6.65868143
],
[
0.01718432,
10.77633203,
8.17907411
],
[
4.59499416,
4.43341403,
9.71095009
],
[
2.25259258,
1.27824211,
3.89349588
],
[
1.59671421,
2.77772486,
7.80262802
],
[
0.34999714,
6.31445964,
0.5864911
],
[
3.60549835,
0.16233695,
1.33222629
],
[
6.04263108,
1.0030958,
2.78111149
],
[
4.47983607,
1.65069918,
5.19710758
],
[
6.81501552,
6.8437365,
8.56317841
],
[
5.90736507,
0.44589125,
10.66432888
],
[
3.77834391,
6.62566542,
4.959648
],
[
0.4611525,
1.04793828,
6.22984908
],
[
1.85431104,
7.45693634,
2.81218822
],
[
8.82751735,
4.20200024,
2.69879018
],
[
10.52058271,
3.12286027,
9.62961547
],
[
2.68849479,
2.61954858,
1.61429563
],
[
7.66307186,
2.99092424,
0.14983898
],
[
0.10037133,
1.94302097,
1.16160891
],
[
4.31033454,
10.34581905,
4.07512049
],
[
8.0775534,
2.16839271,
5.11683771
],
[
5.43025071,
8.3860547,
10.60644382
],
[
6.6028971,
2.32835487,
8.57309302
],
[
4.02309156,
3.13885861,
7.18253019
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_104"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6104653485102330373127829
|
6104653485102330373127829809360837238631424996672373727797092027535732409533333665064012329073254917093874957456970757105523712725135606850533499616158817
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.428378
|
[
[
0.6696608,
-0.24323393,
0.20185145
],
[
-0.82783575,
2.37528915,
0.26487295
],
[
-0.51498857,
-0.33980222,
0.19587715
],
[
0.22359184,
-0.10346207,
0.1665541
],
[
0.6407403,
0.31698358,
0.63884893
],
[
-0.63140306,
-0.40928858,
-0.47442029
],
[
-0.30248648,
0.48200446,
-1.78093174
],
[
-0.54822637,
-0.60198758,
0.0063351
],
[
-1.00109569,
0.70385426,
-0.44523153
],
[
0.2179834,
0.49800844,
-0.36379398
],
[
1.85150094,
0.54629631,
1.15722654
],
[
0.27984476,
0.75916105,
-0.19002681
],
[
0.0088802,
0.53051925,
-0.97476002
],
[
-0.19630911,
0.73700457,
0.20585755
],
[
-0.22313244,
-0.69984285,
0.63522991
],
[
1.03372735,
-0.02574871,
0.78721452
],
[
-0.83853096,
-0.08409418,
-0.66424422
],
[
0.55790966,
-1.53684255,
-0.45404744
],
[
0.93734928,
0.17469203,
-0.33052767
],
[
1.38049151,
0.23453867,
-1.03775112
],
[
0.26810174,
0.17205737,
-0.27652367
],
[
-0.21414962,
-0.04419944,
-0.45642525
],
[
1.31064679,
-0.03684933,
1.73864079
],
[
0.67771693,
-1.11635348,
0.51319732
],
[
0.71240961,
0.02580452,
-0.66779707
],
[
0.60418893,
-0.15380209,
-0.81428928
],
[
-0.29480646,
0.6971696,
-0.39468522
],
[
0.43923364,
0.95432784,
0.19485603
],
[
-1.47674446,
0.32479602,
0.35882176
],
[
-0.48205274,
-1.27391403,
-0.44408539
],
[
0.96102832,
0.38400096,
-0.54469292
],
[
-0.13117533,
-0.30359003,
-0.44429411
],
[
0.24526493,
0.12918693,
0.06931272
],
[
-0.3820674,
-0.28054342,
-0.17474638
],
[
0.31392924,
-0.91441912,
1.23856701
],
[
0.27179506,
0.21622106,
0.39567069
],
[
0.01639181,
-0.01383918,
0.70503282
],
[
-0.2446038,
0.013754,
-0.38094441
],
[
-0.02980282,
-0.82420496,
-0.2520244
],
[
0.14121385,
-0.02899603,
0.19277221
],
[
0.27170521,
0.03515805,
-0.26317509
],
[
-0.28091276,
0.69528504,
0.11554082
],
[
-0.26429656,
0.27265511,
0.50662207
],
[
0.32060564,
0.05278009,
-0.63613335
],
[
-0.12252935,
0.35416605,
-1.06263996
],
[
-0.15556788,
-0.57548118,
0.4530261
],
[
-1.20488127,
-1.23429902,
1.03312248
],
[
-0.01544838,
0.1833834,
-0.58869731
],
[
0.14420558,
-0.29662938,
-0.16764249
],
[
0.01692432,
-0.2298589,
0.33038817
],
[
0.39205996,
-0.19043503,
-0.08459652
],
[
-0.94917738,
-0.45084624,
0.08025467
],
[
0.14165833,
0.63426968,
-0.02064611
],
[
-0.1628085,
0.38481127,
-0.25758709
],
[
0.58995354,
0.61934537,
-0.27815395
],
[
-0.70591628,
0.24199724,
0.19878902
],
[
0.1609385,
-0.43932573,
-0.88135889
],
[
-0.8448025,
0.09827032,
0.03668297
],
[
-0.20829778,
-0.26435171,
-0.01276978
],
[
-0.00636133,
0.13466533,
0.47969629
],
[
-0.15816442,
0.80717521,
0.14500794
],
[
-0.31260296,
-0.26641154,
0.73043215
],
[
-0.22049298,
0.99855084,
0.20321332
],
[
-0.8975413,
-0.00977346,
0.01864946
],
[
0.06607698,
-0.14896463,
-0.07544085
],
[
0.42796613,
-0.01667405,
0.99806936
],
[
-0.3670906,
0.21244382,
-0.25889268
],
[
0.92429265,
-0.15211078,
-0.22578772
],
[
-0.90909728,
-0.61821144,
0.93099521
],
[
0.39935802,
-1.01269263,
-1.25929972
],
[
-0.76618268,
-0.68415336,
0.80749985
],
[
-0.57961986,
-0.05671219,
-0.5215264
],
[
-0.2688777,
-0.24360935,
0.58561436
],
[
-0.47056176,
-0.1332487,
-0.84629459
],
[
0.25226952,
0.15322912,
0.64433281
],
[
-1.50837965,
-0.6113179,
-0.15872947
],
[
-0.33724206,
-0.31985865,
0.19804988
],
[
0.15282279,
-0.03104288,
0.3203901
],
[
0.18731438,
-0.47943082,
0.28747483
],
[
0.14020278,
0.32344214,
0.56078705
],
[
0.18724773,
0.91185172,
0.15582598
],
[
-0.25159723,
-0.21895911,
-0.0596044
],
[
0.02595212,
-0.74763312,
-0.00317233
],
[
0.54244011,
-0.16272209,
-0.93090718
],
[
-0.63272914,
-0.31700005,
0.64804552
],
[
0.18776896,
0.70087931,
0.0983387
],
[
-0.59681748,
0.29569641,
0.63000888
],
[
-0.15280687,
0.39005021,
-0.4377734
],
[
-0.00725775,
0.27006583,
-0.62196957
],
[
1.65304826,
0.01783146,
0.55604359
],
[
-0.22808424,
-0.26324274,
-0.56888689
],
[
-0.31289071,
0.1015152,
-0.01710689
],
[
0.25957287,
-0.25819103,
0.25930218
],
[
0.05861534,
0.45496606,
0.4723679
],
[
0.24121841,
-0.10498168,
-0.02950531
],
[
0.8153373,
-0.17737858,
-0.38612484
]
] |
[
[
0.047820322750524065,
-0.0013127544383651016,
-0.0008779478128307988
],
[
-0.0013127544383651016,
0.03140202034334916,
0.0057832870169915295
],
[
-0.0008779478128307988,
0.0057832870169915295,
0.032036745901566466
]
] | true
| null | null | null | null | null | 2.529322
| 0.898222
| null |
CO_1243409931050148922281291
|
12434099310501489222812919901230654327834919978924804935279076729016307530593094409141250466593052440759850221662887094801282299161825171112859784000534155
|
10552281811694122379303006454818342934030752583685510259913355622615887797398626714927557540936804403386723943700318490197031904560080256039799258605778343
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25119884,
1.45400911,
8.44779328
],
[
1.02747926,
10.19875536,
6.44347026
],
[
2.05129466,
5.63313997,
3.96742528
],
[
2.26328609,
7.08753508,
0.85897247
],
[
11.18568491,
5.06648057,
10.12567058
],
[
9.21910561,
8.56230026,
4.7437838
],
[
7.63647755,
0.38510855,
8.42357648
],
[
5.98020616,
2.67090238,
6.32187676
],
[
9.70351337,
2.39901728,
0.09430027
],
[
9.72622142,
0.70743156,
5.44820646
],
[
1.38848193,
9.87195219,
9.67727946
],
[
5.89023876,
6.50421387,
4.3955688
],
[
4.55012382,
10.76854455,
6.06890397
],
[
5.9802261,
2.65064729,
10.17203167
],
[
5.23236503,
6.49468753,
9.60495013
],
[
10.83162386,
6.06855943,
6.93531882
],
[
7.21874975,
4.79356879,
1.25561677
],
[
3.98019199,
1.20260127,
3.0824362
],
[
8.42359483,
7.87367586,
8.4121112
],
[
10.10264746,
5.87803343,
2.08607015
],
[
2.42638948,
2.11800646,
5.98552821
],
[
4.34101622,
9.64570649,
0.25476161
],
[
0.61256413,
2.77550178,
3.10654254
],
[
9.45417839,
10.41936212,
11.14813504
],
[
2.81745533,
7.53732811,
6.75184013
],
[
2.55452307,
1.18834484,
0.07398945
],
[
2.80196398,
4.22460598,
8.54286238
],
[
3.59379481,
4.18437169,
0.49076387
],
[
7.33794784,
8.08399743,
0.44403989
],
[
7.48754357,
11.05212729,
2.34194591
],
[
3.43311062,
8.57109346,
3.72086785
],
[
8.59485561,
3.85976181,
4.75463218
],
[
0.85820772,
5.18479292,
8.25092817
],
[
7.5565223,
7.50778835,
4.9036091
],
[
6.17462647,
0.54087753,
6.7480402
],
[
10.53876448,
10.10048578,
5.43372661
],
[
3.36676443,
8.68061658,
1.6428597
],
[
0.27547237,
4.77866749,
3.09870657
],
[
10.29657584,
2.4195351,
4.30828809
],
[
3.54199882,
6.2471484,
8.10747667
],
[
9.62639425,
7.73568692,
6.67575019
],
[
7.99896371,
9.80290402,
8.05601955
],
[
1.19797768,
6.46244114,
5.81465434
],
[
8.54787616,
8.68969823,
10.33480911
],
[
9.37704182,
1.01943437,
7.40890573
],
[
1.71584897,
8.82857972,
7.84750868
],
[
3.9224711,
6.28549383,
11.20440462
],
[
2.81621203,
0.06207971,
6.82495449
],
[
9.8668412,
4.48257035,
0.36353811
],
[
1.95889096,
3.77788042,
4.78104511
],
[
1.90851818,
4.28960962,
10.4882544
],
[
3.98613287,
2.24953949,
10.60352023
],
[
8.84092701,
0.61005079,
1.11082171
],
[
5.48784154,
3.68131356,
0.8199876
],
[
8.60674541,
9.3839056,
1.42896366
],
[
11.31022467,
9.84639782,
11.0758158
],
[
2.90199429,
5.28820102,
2.11869711
],
[
2.45593989,
8.34206285,
10.61693476
],
[
6.709217,
4.44062042,
5.40943153
],
[
10.06058185,
7.3537222,
3.44187108
],
[
8.43811433,
10.45969498,
4.07963237
],
[
1.21368451,
0.89516608,
9.92986195
],
[
3.20986306,
10.70190809,
10.27234295
],
[
10.09910199,
6.42019109,
8.90705533
],
[
9.72528311,
4.74409332,
6.07986327
],
[
8.37971423,
6.59217152,
1.29991407
],
[
6.20684612,
9.77769101,
1.21885464
],
[
6.04757824,
5.43964982,
2.79542004
],
[
5.35180897,
8.08318464,
3.35335999
],
[
2.09832759,
9.07617381,
5.30443412
],
[
9.57418836,
0.79315775,
9.88746212
],
[
6.69971004,
6.0819777,
11.0581383
],
[
4.46211088,
8.81924326,
6.34884981
],
[
0.16593329,
10.72286482,
8.28251869
],
[
4.68592809,
4.38147789,
9.50762713
],
[
2.15645034,
1.49231285,
3.95715335
],
[
1.53174773,
2.68334834,
7.78441339
],
[
0.30728473,
6.36752352,
0.43947034
],
[
3.54969805,
0.06190433,
1.39207793
],
[
5.97055428,
0.95389473,
2.56915077
],
[
4.45950168,
1.58053561,
5.13807439
],
[
6.78023731,
6.93219356,
8.32704213
],
[
6.57100214,
0.74617081,
10.02903699
],
[
3.6837195,
6.64179892,
4.96891138
],
[
0.43374337,
0.99721928,
6.08196037
],
[
1.78136561,
7.3721905,
2.96501617
],
[
8.78774949,
4.36274584,
2.7499388
],
[
10.72963944,
3.0396898,
9.76734724
],
[
2.79973886,
2.54420899,
1.72405451
],
[
7.65182943,
3.10856498,
11.18131499
],
[
11.26745278,
2.15017717,
1.39104184
],
[
4.10958169,
10.55666121,
4.0750499
],
[
7.86938468,
2.09230877,
5.30385608
],
[
5.51371087,
8.34953084,
10.45747846
],
[
6.63236934,
2.68276136,
8.20058746
],
[
3.87722665,
3.28133146,
7.03132203
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1360"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6104828509887828742149895
|
6104828509887828742149895609248335560467377889755713341882976912064307585608113388648347278785028364816643191253742720075004919454413593695068852253463251
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.922506
|
[
[
-0.18253453,
0.77975761,
0.6686486
],
[
0.17611847,
-0.77289674,
0.64310239
],
[
0.83982395,
0.43456959,
1.00249481
],
[
-0.34744449,
-0.64238087,
-0.66474772
],
[
-1.76011089,
-0.01266015,
-0.77403164
],
[
-0.35547592,
-1.07012616,
-0.27057698
],
[
0.32272441,
-0.64216492,
-2.3567509
],
[
1.26945382,
0.31888207,
-0.08504652
],
[
0.22374054,
-0.26101782,
0.33085362
],
[
-0.20291637,
0.00887501,
1.00840282
],
[
-1.34854745,
0.38912972,
-0.96376918
],
[
-0.17261906,
-0.2351173,
0.49798005
],
[
0.65517715,
-1.12834609,
0.70876842
],
[
-1.03111619,
0.48516268,
-0.03079352
],
[
0.29295989,
0.0908607,
-0.69821353
],
[
-0.74131757,
0.96258499,
0.85016711
],
[
-0.51075835,
0.20425654,
-0.49411632
],
[
0.86634764,
-0.02950453,
-0.29798019
],
[
-0.19245174,
-0.88918959,
-0.40101747
],
[
-0.16531305,
-0.2509121,
-1.84116004
],
[
-1.07104257,
1.07928388,
-0.25854002
],
[
1.82588906,
0.05066753,
0.76629173
],
[
0.34636779,
0.00835866,
0.11364952
],
[
0.6750891,
-0.70725747,
0.05117414
],
[
0.45724353,
-0.15007277,
-0.40355027
],
[
-1.2183695,
1.04099626,
-1.83236347
],
[
0.69468859,
0.14892065,
0.42817345
],
[
-0.37443177,
0.35511182,
-0.04033338
],
[
-0.4302405,
0.67225126,
-0.11108026
],
[
-1.49594845,
-0.25071442,
-1.27189421
],
[
-0.40541189,
-0.97508123,
0.9153256
],
[
-0.57873378,
-1.43104521,
1.1435957
],
[
0.13276891,
-0.22025616,
-0.21779256
],
[
0.18687232,
0.2800996,
-0.4998153
],
[
0.18967276,
-0.13691777,
0.61289648
],
[
1.11497706,
0.28763603,
0.23443425
],
[
-0.94773164,
-0.45996138,
-0.59784956
],
[
-0.12933997,
-0.52241791,
-0.21325368
],
[
0.30150313,
0.24491263,
0.28809113
],
[
-0.00720905,
-0.14766288,
0.31938474
],
[
0.29632949,
-0.26107051,
0.16717253
],
[
-0.24089601,
0.37524452,
-0.55381358
],
[
0.36086841,
-0.27913283,
-0.21414413
],
[
-0.2538366,
-0.10562063,
0.59773291
],
[
0.9309549,
-0.13959093,
0.11951064
],
[
0.83444704,
-0.64330334,
-0.15997244
],
[
-0.09331775,
0.08037436,
-0.00931163
],
[
-0.51282561,
0.1933948,
-0.03019867
],
[
0.28577517,
0.45366617,
0.21350866
],
[
0.64591779,
-1.41769749,
1.07798651
],
[
-0.65122967,
0.31100707,
-0.00691971
],
[
0.33950328,
-0.00302887,
0.22352059
],
[
0.60381043,
0.19158611,
0.23767348
],
[
1.15664815,
0.24399187,
0.51603519
],
[
0.05932323,
0.81974544,
0.94805802
],
[
-0.48916582,
0.32414802,
0.15664379
],
[
-0.63006544,
0.89675048,
0.92451152
],
[
0.47745764,
-0.67843239,
1.02059872
],
[
-0.04962288,
0.17385984,
0.52186256
],
[
-0.66247517,
0.96535538,
1.44149968
],
[
0.23451166,
0.02767926,
-0.00429408
],
[
0.32119706,
0.66692188,
0.18750938
],
[
0.03764442,
0.61627919,
-1.10817858
],
[
0.52011766,
0.0589314,
0.18477729
],
[
-0.48138256,
0.06970731,
-0.17717916
],
[
-1.07862469,
-0.6340492,
-0.40688087
],
[
0.6810289,
0.27510631,
-0.20696782
],
[
0.29478016,
0.56385291,
-0.47043455
],
[
0.16021359,
0.6053144,
-0.51670766
],
[
-0.22660208,
0.25876093,
-1.57181676
],
[
0.70884419,
0.51551804,
-0.91121499
],
[
0.52352476,
-0.26124152,
1.31205268
],
[
-0.08049407,
1.11785337,
-0.1405823
],
[
0.0115273,
-0.95596105,
-0.19312147
],
[
-0.49066141,
0.1955376,
0.06722755
],
[
-0.48112178,
-0.06975818,
0.27552529
],
[
-0.09611179,
-0.87494916,
-0.88469341
],
[
-0.03058513,
-0.26985447,
0.46404469
],
[
0.04075657,
-0.58675026,
1.27878268
],
[
0.66444027,
-0.73411746,
-0.52919565
],
[
-1.04877474,
0.37834922,
0.49446537
],
[
0.2542886,
0.11128502,
-0.25083329
],
[
-0.35309705,
0.30204224,
0.82077655
],
[
-0.24631261,
-0.04251892,
-0.73042524
],
[
-0.00778483,
0.84030807,
-0.04169983
],
[
-0.03411885,
-0.05364844,
0.36157177
],
[
0.45997576,
0.45260183,
-0.91028171
],
[
-0.08147433,
0.57229573,
0.19314483
],
[
0.14634916,
-0.57796272,
0.9450471
],
[
-0.15889553,
-0.23871952,
0.24829932
],
[
-0.03887995,
0.31103454,
0.18206312
],
[
-0.12769315,
-0.02993732,
-0.47216727
],
[
-0.46054231,
0.0917734,
-0.34007813
],
[
0.54662482,
-0.15262199,
-0.38124748
],
[
0.82640045,
-0.89363451,
0.42927977
],
[
-0.19932207,
-0.11744301,
-0.56954943
]
] |
[
[
0.03263514288698826,
-0.0035599141043214507,
0.0017629634419391476
],
[
-0.0035599141043214507,
0.027336662001802695,
0.007185965149242552
],
[
0.0017629634419391476,
0.007185965149242552,
0.021968123765546837
]
] | true
| null | null | null | null | null | 2.4639
| 0.9731
| null |
CO_9477714236679452286113146
|
9477714236679452286113146445831899428204730908197964159872878958120295656666042656776775058560292324024764249442394579279143359866127057928265390002501955
|
4734323441828454085174751426787012576783845342789301381384781642795613086918657321754259824285280525765166906391893642310562868516464087730713091679942698
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23791256,
1.50910222,
8.48489495
],
[
0.86050388,
10.39529112,
6.41907388
],
[
2.01936674,
5.61635365,
3.94647876
],
[
2.39434418,
7.0612819,
1.10184689
],
[
11.2304542,
5.20043609,
10.27744589
],
[
9.25165643,
8.50505986,
4.74810568
],
[
7.49474294,
0.51165012,
8.15209358
],
[
5.7789607,
2.5926946,
6.16394598
],
[
9.74418091,
2.44563612,
0.04624927
],
[
9.5472076,
0.73710207,
5.29524358
],
[
1.3740082,
9.9844015,
9.83183153
],
[
6.01096192,
6.30816947,
4.40402801
],
[
4.35401076,
10.5766999,
6.10494961
],
[
6.23343545,
2.67548824,
10.08338926
],
[
5.19959487,
6.43568924,
9.62086883
],
[
10.92793026,
5.934487,
7.05087514
],
[
7.38077592,
4.87177227,
1.16036187
],
[
3.90342669,
1.04850748,
2.96753495
],
[
8.41985721,
7.97962428,
8.38157636
],
[
10.24186691,
6.03279759,
2.16000261
],
[
2.50451795,
2.11728612,
5.88544624
],
[
4.11244014,
9.51785647,
0.24318292
],
[
0.50743315,
2.74732609,
3.17928494
],
[
9.22876145,
10.47495475,
11.05594886
],
[
2.69244359,
7.63816157,
7.01207437
],
[
2.89773381,
1.16940784,
11.19339275
],
[
2.84130993,
4.19841897,
8.51609269
],
[
3.81681272,
4.15744565,
0.46726457
],
[
7.21389605,
8.08296655,
0.47981873
],
[
7.41726569,
11.00103849,
2.38990549
],
[
3.55772571,
8.56238206,
3.81550926
],
[
8.62988307,
3.91743602,
4.74243864
],
[
1.0305072,
5.35544825,
8.54590187
],
[
7.77859125,
7.09155786,
4.84130336
],
[
5.92433289,
0.4241529,
6.66776648
],
[
10.36410982,
10.05972183,
5.52876116
],
[
3.91181679,
8.32474903,
1.88550322
],
[
0.2143065,
4.8377392,
3.11759882
],
[
10.09292296,
2.24809905,
4.03945438
],
[
3.5864987,
6.20050135,
8.16508246
],
[
9.67515517,
7.63148326,
6.6396914
],
[
8.05233122,
9.90753174,
8.0393284
],
[
1.12371202,
6.5531973,
5.96060422
],
[
8.3785329,
8.70658493,
10.26105509
],
[
9.26660306,
1.16630671,
7.32078923
],
[
1.40256853,
8.84087704,
8.05644668
],
[
3.69714343,
6.13498085,
11.15645082
],
[
2.76700416,
0.22185878,
6.70847231
],
[
9.93740052,
4.57072411,
0.46375195
],
[
1.7720193,
3.80677078,
4.72268319
],
[
2.44488044,
3.59699088,
10.38779719
],
[
4.43307686,
1.85504678,
10.29192257
],
[
8.56226616,
0.68919201,
1.09505766
],
[
5.68650272,
3.65339868,
0.64998779
],
[
8.53057389,
9.41911773,
1.32071739
],
[
11.04842536,
9.77829011,
10.90855401
],
[
2.89651045,
5.12267163,
2.06422984
],
[
2.27077786,
8.58716545,
11.04717447
],
[
6.60002823,
4.32336024,
5.19763916
],
[
10.33672777,
7.54288129,
3.38889535
],
[
8.35197927,
10.53008843,
4.14982959
],
[
1.17454613,
0.76139036,
10.0959185
],
[
3.28173502,
10.67076146,
10.20222016
],
[
9.94511016,
6.24374783,
8.98298077
],
[
10.01282916,
4.55820292,
6.02580545
],
[
8.49221838,
6.7652908,
1.43335012
],
[
6.04648324,
9.69913518,
1.35173442
],
[
6.08387472,
5.5404528,
2.63326878
],
[
5.37994184,
8.18886047,
4.33938669
],
[
2.28713049,
9.12580166,
5.59092674
],
[
9.65655601,
0.861818,
10.05330976
],
[
6.71952282,
6.12762016,
10.97234561
],
[
4.34793234,
8.79402459,
7.04870576
],
[
0.19135623,
10.91732048,
8.22466887
],
[
4.94549671,
4.36928888,
9.54628855
],
[
2.01288216,
1.45963887,
3.80957903
],
[
1.51074353,
2.76929681,
7.7650445
],
[
0.47387819,
6.42320838,
0.50972546
],
[
3.49542938,
11.23581965,
1.29417361
],
[
5.89628024,
0.97574853,
2.80865408
],
[
4.40150831,
1.76250316,
4.90978688
],
[
6.73680537,
7.03871661,
8.38775991
],
[
6.95417448,
0.72263197,
9.93950339
],
[
3.65492409,
6.47225706,
4.97337228
],
[
0.29853696,
0.96160812,
5.98563834
],
[
1.83464736,
7.4522203,
3.02884233
],
[
8.68042057,
4.56185137,
2.9093602
],
[
10.83220303,
3.15796907,
9.75915121
],
[
3.18085193,
2.45733717,
1.46432138
],
[
7.93490654,
3.31003567,
11.06023767
],
[
11.26469981,
2.17615436,
1.39709261
],
[
3.96609418,
10.55320082,
4.12433436
],
[
7.91370691,
2.08718475,
5.35032605
],
[
5.32582578,
8.27492427,
10.61334986
],
[
6.51773195,
2.66346747,
8.02303866
],
[
3.94973113,
3.24455902,
6.98902134
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3448"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158897134602047407181859
|
11588971346020474071818595202589300830487124779264794233500363733460745850268361258104760074129343923452130009288857224917626994841551916526477189346504316
| 2025-04-16T16:46:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.694184
|
[
[
0.18661053,
0.15905127,
0.72233956
],
[
-0.39430732,
-0.32355452,
-1.7167932
],
[
-0.13694144,
1.26809283,
0.08971237
],
[
-0.89980841,
-0.39678309,
1.25990483
],
[
0.70889174,
-0.06885935,
-0.30682255
],
[
0.35475637,
-0.27524629,
-0.08054269
],
[
0.42477154,
0.53311329,
1.24469619
],
[
1.34397687,
-0.23614861,
0.49742488
],
[
-0.90393313,
-0.62988464,
-1.39973565
],
[
0.48014771,
1.0147387,
-0.55466294
],
[
-1.08175288,
-0.09981272,
-0.05706232
],
[
-0.14423004,
-0.21243613,
0.63139626
],
[
-0.31244073,
-0.41665325,
0.23104607
],
[
-0.81660546,
-0.70567451,
-0.65553876
],
[
-0.86393323,
0.38928653,
0.40966605
],
[
0.70729867,
-0.30912229,
0.10492889
],
[
-0.80329933,
-0.08304485,
-0.30315941
],
[
0.46488621,
0.32036933,
-1.18914431
],
[
0.76111119,
-1.5358093,
0.30069727
],
[
-0.62447115,
0.94263901,
-0.58836804
],
[
-0.92192353,
1.00884338,
-1.14417008
],
[
2.12400199,
0.05257187,
0.59204189
],
[
0.80649827,
-0.4098847,
-0.10893662
],
[
0.27089394,
-0.16267334,
-0.20290351
],
[
0.52879391,
-0.40231281,
-0.47441606
],
[
-0.1801674,
-0.06254253,
-0.23741756
],
[
-0.7474283,
0.57075262,
0.14881416
],
[
-0.05532262,
-1.10726501,
-0.61383534
],
[
0.17231017,
0.21135805,
-0.04300893
],
[
-1.53316246,
0.27046715,
-0.84841172
],
[
0.26203079,
-1.34953644,
-0.28918171
],
[
-0.22227851,
-0.64461833,
-0.32504181
],
[
-0.16551589,
-0.38098427,
0.28117311
],
[
-0.39429892,
-0.13610613,
-0.08239691
],
[
-0.42317531,
-0.31405632,
-0.06406997
],
[
-0.31618091,
0.75092141,
-0.30436554
],
[
-0.44491834,
-0.82748467,
0.32426661
],
[
0.31767411,
-0.34168034,
0.20775467
],
[
-0.89804756,
-0.54821934,
1.18431196
],
[
-0.00539074,
-0.0791939,
0.58409922
],
[
0.04133571,
0.16422712,
0.41938546
],
[
-0.65887428,
0.72882665,
-0.55638842
],
[
-0.44249579,
-0.5528118,
0.40264241
],
[
-0.30851168,
0.42329739,
0.15937022
],
[
0.06941721,
0.61438924,
-1.10575939
],
[
-0.81989558,
0.94502902,
0.41865508
],
[
0.70261354,
0.22464731,
0.09622577
],
[
0.6722282,
0.06341606,
0.50291636
],
[
0.24344573,
0.35131375,
0.59194381
],
[
-0.2045947,
-0.4760082,
-0.22789573
],
[
1.01607295,
-0.19383229,
0.98139046
],
[
-0.16436835,
0.33422239,
-0.22031218
],
[
0.04724284,
-0.39710399,
0.24602591
],
[
0.25366456,
0.9957681,
-0.06279462
],
[
0.36774409,
-0.00694155,
-0.27968563
],
[
-0.96970639,
0.55902504,
0.36260446
],
[
0.44497869,
-0.21233838,
-0.34221648
],
[
-0.18040705,
0.46783624,
-0.73620508
],
[
-0.20191435,
-0.29360987,
-0.29591647
],
[
-0.02307957,
0.12077952,
0.17226171
],
[
0.56132681,
-0.10857821,
0.77990486
],
[
0.27630992,
-0.53764575,
0.02272886
],
[
0.65471237,
-0.31859817,
-0.43179215
],
[
0.63236269,
0.10332439,
0.45276576
],
[
-0.07899499,
0.10965271,
0.06735907
],
[
0.21566322,
-0.33914004,
0.75627407
],
[
0.16719485,
0.15660513,
-0.45183035
],
[
0.07729685,
-0.33530142,
-0.69344635
],
[
-0.77702095,
0.56711107,
-0.08867453
],
[
-0.42203206,
0.34411582,
0.62570178
],
[
0.21845526,
-0.36448566,
0.54197005
],
[
-0.18080409,
-1.26549821,
0.20959434
],
[
0.11639799,
0.0815041,
0.01444613
],
[
-0.09905217,
0.78462997,
0.52593861
],
[
0.60746796,
-0.48265719,
0.01051877
],
[
-0.36608728,
0.53333771,
-0.01028587
],
[
0.08042194,
0.23808738,
0.11665709
],
[
-0.20514211,
0.21295564,
0.47561979
],
[
0.20356534,
0.12213745,
0.00126974
],
[
0.2161242,
-0.38369344,
-0.10398451
],
[
-0.03274588,
-0.40409179,
-0.32437053
],
[
0.2535791,
-0.25038342,
-0.61406057
],
[
-0.26347747,
0.20641232,
-0.69304343
],
[
0.15216293,
-0.3825503,
-0.03674095
],
[
-0.67990402,
-0.92607289,
0.58541661
],
[
-0.04186472,
-0.26150366,
-0.53420953
],
[
-0.04069728,
-0.08732489,
-0.45098007
],
[
0.8646108,
0.63236087,
-0.53932016
],
[
-0.42788271,
0.80159474,
-0.21333134
],
[
0.94613045,
0.36006713,
0.99789729
],
[
0.82105368,
0.43946779,
0.3488157
],
[
0.04712373,
0.92483323,
0.33961207
],
[
0.65007103,
0.4138498,
0.33242112
],
[
-0.4423353,
0.3899258,
-0.13872772
],
[
-0.59200134,
0.32842323,
0.49202325
],
[
0.33678086,
-0.58199947,
-0.18918683
]
] |
[
[
0.03014909759192512,
-0.004568033608145883,
-0.0009864518240260169
],
[
-0.004568033608145883,
0.027989863038700512,
0.0066912964655837775
],
[
-0.0009864518240260169,
0.0066912964655837775,
0.028882394686856737
]
] | true
| null | null | null | null | null | 2.205598
| 0.876727
| null |
CO_6471181786063964048991797
|
6471181786063964048991797967721703883318364671775098749055658622005753038041246926711752019812295515766335731082295480846694645754766330533492331233185109
|
3669375562821367641536140353852562324956381166609872346966663332578016363483182484696191627135059500363301779747208609150711051369863809907598167140956937
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23606063,
1.46500364,
8.54297737
],
[
1.09439148,
10.2552709,
6.52313876
],
[
2.04071048,
5.55077957,
4.08694582
],
[
2.25685724,
7.02002727,
0.90877072
],
[
10.619771,
5.26133854,
10.10900152
],
[
9.24444404,
8.60724028,
4.74311105
],
[
7.48389047,
0.45003334,
7.94510608
],
[
5.72986635,
2.69419174,
6.21889453
],
[
9.73871973,
2.4035431,
0.22134068
],
[
9.69583556,
0.61994171,
5.4684663
],
[
1.44089957,
9.97765634,
9.734181
],
[
6.0773838,
6.52882857,
4.39182574
],
[
4.50444182,
10.65467553,
5.91864568
],
[
6.23313091,
2.62574811,
10.10003509
],
[
5.25790988,
6.42695619,
9.57833248
],
[
10.81959301,
6.07930427,
7.02579593
],
[
7.48175701,
4.95024493,
1.13161687
],
[
3.87079509,
0.94437304,
3.07880111
],
[
8.23868942,
8.07402946,
8.17503547
],
[
10.27623714,
5.91163008,
2.16857591
],
[
2.41220692,
2.07142218,
6.09877342
],
[
4.0487948,
9.6316668,
0.24290399
],
[
0.59374326,
2.67449792,
3.28588073
],
[
9.35502431,
10.47109579,
11.02017547
],
[
2.89070485,
7.54293194,
6.76508891
],
[
2.81972578,
1.32441173,
11.20977063
],
[
2.96047777,
4.18816165,
8.67777796
],
[
3.79105771,
4.20186542,
0.74752061
],
[
7.1724257,
8.19182858,
0.39632311
],
[
7.47785205,
11.02937019,
2.34412107
],
[
3.48540307,
8.48535301,
3.71602141
],
[
8.62396927,
3.78676607,
4.87297535
],
[
0.71117949,
5.47550762,
8.61879031
],
[
7.69707954,
7.45221475,
5.08970502
],
[
5.92935505,
0.49032813,
6.64661965
],
[
10.63971939,
10.06043638,
5.5140631
],
[
3.64866644,
8.39047481,
1.71592171
],
[
0.33195902,
4.75995481,
3.09785708
],
[
10.24951651,
2.26085544,
4.18552764
],
[
3.61691877,
6.14343202,
8.05857595
],
[
9.77494665,
7.7436772,
6.60561381
],
[
8.05233881,
9.86444047,
7.53553872
],
[
1.24792106,
6.46586142,
5.91382926
],
[
8.36713888,
8.7905531,
10.10945165
],
[
9.42072041,
0.90446741,
7.47943467
],
[
1.91013061,
8.77932756,
7.96123403
],
[
3.38407372,
5.93293145,
10.99819081
],
[
2.78516725,
0.07527773,
6.60311372
],
[
9.63406934,
4.5390937,
0.54301361
],
[
1.94266081,
3.71011033,
4.91004213
],
[
2.46683801,
3.388537,
10.48162083
],
[
4.65876401,
1.61663598,
10.67154875
],
[
8.69858649,
0.7766285,
1.11454675
],
[
5.69546179,
3.75036377,
0.80544702
],
[
8.5222358,
9.52855157,
1.3074242
],
[
11.15751376,
9.68464004,
10.84964567
],
[
2.96534325,
5.23554546,
2.2469602
],
[
2.33257128,
8.53600981,
10.96339935
],
[
6.70285943,
4.37073374,
5.45051746
],
[
10.1192252,
7.4428025,
3.45105312
],
[
8.45913031,
10.54040681,
4.06063645
],
[
1.15049881,
0.90788327,
10.03611433
],
[
3.18203825,
10.83905356,
10.18392271
],
[
9.47271172,
6.24952273,
8.7457428
],
[
9.9076362,
4.61830415,
6.09657696
],
[
8.53552128,
6.78807204,
1.16106317
],
[
6.04274913,
9.76728017,
1.26596937
],
[
6.38920352,
5.70725563,
2.7007869
],
[
5.49681261,
8.1847475,
3.69916655
],
[
2.190831,
8.97973044,
5.27964132
],
[
9.86057676,
0.88924446,
10.08765767
],
[
6.71652264,
6.22941889,
10.98503686
],
[
4.49460278,
8.83847733,
6.58632899
],
[
0.20112333,
10.65474906,
8.22269356
],
[
4.89669479,
4.3255379,
9.53873185
],
[
1.95388839,
1.26065649,
3.9494011
],
[
1.58949955,
2.70657052,
7.89634346
],
[
0.34351539,
6.21373687,
0.39438779
],
[
3.2292716,
11.19037252,
1.39372083
],
[
5.89343709,
0.8814529,
2.8127146
],
[
4.30290576,
1.78258728,
5.05800573
],
[
6.51809654,
7.19377205,
8.29789301
],
[
7.14863965,
0.55674785,
9.85405207
],
[
3.76237514,
6.61599882,
4.8786859
],
[
0.4206421,
1.13736639,
6.20565913
],
[
1.77526148,
7.34169158,
3.04458712
],
[
8.82707312,
4.64533838,
3.07097262
],
[
10.49572533,
3.24754311,
9.77528608
],
[
3.23482795,
2.39410128,
1.68823987
],
[
7.82456181,
3.16205847,
11.0442102
],
[
11.217074,
2.1455759,
1.51498974
],
[
4.04536206,
10.41316542,
3.9854046
],
[
7.89439399,
1.89704282,
5.33686654
],
[
5.29833429,
8.23312457,
10.60416046
],
[
6.73455566,
2.49097517,
7.99986497
],
[
3.95632391,
3.32517036,
7.09655861
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3616"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159135259206244058634421
|
11591352592062440586344215229603095551140875678175764403590017935005105838184290062097912066738789877424097006982837100447147206896214085291962095693722810
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.419088
|
[
[
0.66021897,
-0.43761784,
-0.7794845
],
[
0.83597355,
0.1864515,
0.45047071
],
[
-0.39701855,
-0.10846011,
0.37206626
],
[
1.56929098,
0.7030345,
1.00182754
],
[
0.77134815,
-0.72574039,
0.92220039
],
[
-0.01110376,
1.23464243,
0.18176192
],
[
-0.29984913,
0.38694363,
-0.51088119
],
[
0.48355045,
-0.26306588,
0.57119102
],
[
-0.03108362,
0.03899097,
0.28796971
],
[
0.53873229,
-0.51478697,
-0.63131309
],
[
0.23345283,
0.83011854,
0.91047317
],
[
1.04991131,
-1.07470452,
-1.21548613
],
[
0.20556758,
0.09317384,
0.69489417
],
[
0.31855864,
-0.48626377,
-0.03939265
],
[
-0.30481836,
-0.67146347,
-0.27937565
],
[
-0.35437961,
-1.26801455,
-2.13555934
],
[
0.19692052,
1.13408484,
-0.04098584
],
[
-1.58458785,
-0.29368289,
0.28499774
],
[
0.92790798,
0.41101508,
-0.28170811
],
[
-0.1959074,
-0.34694154,
-0.78300542
],
[
-0.24796437,
0.28938314,
0.51114986
],
[
0.02236864,
0.1551277,
0.09587516
],
[
0.77526907,
-0.59143043,
-0.93020011
],
[
0.69894809,
1.27247362,
-0.8415205
],
[
-0.6291349,
0.83401076,
0.79967137
],
[
0.89084107,
0.50489624,
-0.12393629
],
[
-0.92750077,
0.235986,
1.10170806
],
[
-0.861304,
-0.4597337,
-1.08252532
],
[
-0.52004237,
-0.28101745,
0.53609561
],
[
0.44305482,
0.62716958,
0.96953644
],
[
-1.79992396,
-0.25565633,
-1.48995482
],
[
0.35363771,
1.27223016,
0.08058198
],
[
0.75005923,
-0.49017703,
0.13767399
],
[
-0.04812597,
-0.04070381,
0.53648347
],
[
-0.24529319,
-0.31730143,
0.09837929
],
[
-0.77752849,
0.29706937,
-0.48684007
],
[
-0.91604505,
-0.60854189,
1.34695531
],
[
-0.9268751,
0.0997541,
-0.34275561
],
[
-0.50339283,
0.021601,
0.8861671
],
[
0.29575126,
-0.71757492,
0.04628687
],
[
-0.75951041,
0.53707643,
0.05093239
],
[
-0.01710222,
-0.84499923,
0.06390704
],
[
0.15603586,
0.04634473,
-0.15354319
],
[
0.39500209,
0.33191533,
-0.23793633
],
[
0.226628,
0.6409073,
0.53069896
],
[
0.19853446,
-0.18946642,
-0.91115955
],
[
-0.02408046,
-0.33874573,
0.59786106
],
[
0.47607276,
-0.56293904,
0.22889204
],
[
0.83873122,
0.72664651,
0.18179925
],
[
0.13447347,
-0.08302692,
0.13589583
],
[
0.05913065,
0.23156458,
0.34259449
],
[
0.08689754,
0.10684339,
0.44344819
],
[
-0.51176611,
-0.300833,
0.41125845
],
[
0.02261946,
0.14502526,
0.21156145
],
[
0.14152044,
-0.32314112,
0.26933808
],
[
0.61940851,
-0.34477549,
-0.38524159
],
[
0.5907107,
0.03403039,
-0.83689229
],
[
-0.22691529,
-1.38149947,
0.54875902
],
[
-0.44837211,
-0.45102453,
0.27751465
],
[
0.41901784,
-0.88505077,
-0.88665376
],
[
-0.14780446,
0.1867489,
-0.22577688
],
[
-0.82325351,
0.23046932,
0.48151119
],
[
-0.24973432,
-0.58479394,
-1.31553692
],
[
-1.20391096,
0.19249016,
1.58924518
],
[
-0.02102367,
0.10623082,
-0.08695408
],
[
0.26335463,
-0.66576401,
0.18187053
],
[
-0.1991192,
0.03833385,
-0.19746354
],
[
0.07192875,
-0.42692673,
0.06360993
],
[
1.01934509,
-0.37427224,
0.26723389
],
[
-0.28513092,
0.56801983,
0.91309977
],
[
-0.17784572,
0.629338,
-0.36838485
],
[
0.14707872,
-1.21472065,
0.19838003
],
[
0.32767877,
0.1361941,
-0.34000081
],
[
0.68704825,
-0.00798785,
0.03518344
],
[
0.46548952,
-0.01913323,
0.04520833
],
[
-0.68295436,
0.50175857,
-0.35784301
],
[
0.15397781,
0.55035026,
0.26466333
],
[
-1.30402039,
-0.84431623,
-0.38710546
],
[
-0.46598724,
0.86848886,
0.04095568
],
[
1.04884033,
-0.05980015,
-0.26419075
],
[
0.34759493,
-0.35707763,
-0.16137105
],
[
-0.88667241,
-0.37876761,
0.08466066
],
[
0.0772308,
0.22223182,
-0.25595368
],
[
0.31879898,
0.6032429,
0.22488161
],
[
-0.72301576,
0.54299262,
-0.24367813
],
[
0.03116347,
0.92261914,
-0.70622715
],
[
0.31604304,
0.27676441,
-0.30909891
],
[
-0.39530965,
0.45755845,
-0.42674254
],
[
0.59828511,
0.01386043,
0.54010665
],
[
-1.11754899,
0.1582226,
-0.14526063
],
[
0.27692714,
0.12803265,
0.32330993
],
[
0.39095288,
0.32171218,
-0.30533981
],
[
0.05246665,
-0.83857361,
0.07083779
],
[
-0.03383885,
0.18574671,
-0.79419799
],
[
-0.44014916,
0.26251522,
0.11473548
],
[
-0.13930411,
-0.15036823,
-0.17302521
]
] |
[
[
0.04210191796851864,
0.002328851052724087,
-0.0012799940926462934
],
[
0.002328851052724087,
0.03242794572427205,
0.007374498938887525
],
[
-0.0012799940926462934,
0.007374498938887525,
0.03503170445214376
]
] | true
| null | null | null | null | null | 2.508796
| 0.920636
| null |
CO_9402649484728479847882724
|
9402649484728479847882724425816312046393978472220826888003290953092815715811367248622382592718195769867727000869269655967570905959091247661505892887392014
|
3137582455345586886850196944534252537904311391423782770727401178631774534433221037499476671685573266852085425346744404963976122606985534144043958104341603
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.13815631,
1.35761876,
8.36867234
],
[
0.93884082,
10.21432738,
6.38855309
],
[
2.05592131,
5.5764316,
3.97987759
],
[
2.21487469,
7.20308709,
0.84214639
],
[
11.19408578,
5.02983514,
10.1647385
],
[
9.24662169,
8.4550562,
4.84039394
],
[
7.57361553,
0.50408765,
8.42166892
],
[
5.90129119,
2.69187655,
6.31276394
],
[
9.73149646,
2.29752263,
0.03422352
],
[
9.57304748,
0.6655802,
5.28940173
],
[
1.38696082,
9.98497919,
9.60500168
],
[
5.88421076,
6.57500329,
4.53982197
],
[
4.5486606,
10.80704905,
5.96358842
],
[
5.98936055,
2.70032805,
10.23376549
],
[
5.1931973,
6.54981679,
9.67279035
],
[
10.99127922,
6.08151217,
7.13754213
],
[
7.25627639,
4.81127246,
1.30741729
],
[
4.04115936,
1.11032796,
2.97512496
],
[
8.37552536,
8.01964195,
8.35146547
],
[
10.22894544,
5.90643072,
2.15800204
],
[
2.43101386,
2.06324779,
5.88759433
],
[
4.26072357,
9.74098983,
0.19675918
],
[
0.73626776,
2.62810624,
3.10457936
],
[
9.42527104,
10.23996377,
11.22526674
],
[
2.90618022,
7.52743515,
6.66551972
],
[
2.42856112,
1.25025982,
11.32330588
],
[
2.89627559,
4.23014228,
8.4868229
],
[
3.61351934,
4.22765816,
0.58460246
],
[
7.23291814,
8.06826091,
0.50399429
],
[
7.46279859,
10.96298276,
2.2696039
],
[
3.52901573,
8.63439405,
3.71525508
],
[
8.60510784,
3.89410394,
4.85824637
],
[
1.0191926,
5.30936394,
8.43655629
],
[
7.57723963,
7.48450204,
5.01371851
],
[
6.08822357,
0.57199777,
6.80231702
],
[
10.56938611,
10.04467018,
5.40503181
],
[
3.68476023,
8.56716007,
1.64444413
],
[
0.35845828,
4.70440715,
3.03982111
],
[
10.38987888,
2.03045576,
3.99039108
],
[
3.62708432,
6.39248241,
8.16768553
],
[
9.81908137,
7.71587482,
6.72178952
],
[
7.85637303,
9.9031003,
7.99936251
],
[
1.30333684,
6.36793365,
5.93563412
],
[
8.44115711,
8.60008658,
10.32779045
],
[
9.2606709,
0.95975109,
7.2321875
],
[
1.74714731,
8.81715965,
7.91755329
],
[
3.59551951,
6.21700771,
11.12102309
],
[
2.78664756,
0.09696396,
6.58797041
],
[
9.93542657,
4.3891633,
0.41515441
],
[
1.89416851,
3.6455925,
4.711741
],
[
2.01620772,
4.0060552,
10.43598937
],
[
3.98513099,
2.21919215,
10.58153274
],
[
8.85762121,
0.5830911,
1.09213067
],
[
5.54856374,
3.74457709,
0.80656344
],
[
8.60404093,
9.35681019,
1.48781581
],
[
11.28150425,
9.89279777,
11.09216842
],
[
2.95845942,
5.12647984,
2.2440834
],
[
2.44343331,
8.71096901,
10.78811612
],
[
6.75843846,
4.51918451,
5.4132037
],
[
10.15408645,
7.31795628,
3.62504319
],
[
8.40303068,
10.55936614,
4.13614383
],
[
1.20904676,
0.77596878,
9.71541529
],
[
3.19823022,
10.97405536,
10.34460996
],
[
10.13586785,
6.29543868,
8.92630209
],
[
9.91691986,
4.69066837,
6.156023
],
[
8.48478166,
6.65928235,
1.35204054
],
[
6.18381677,
9.79887375,
1.21989673
],
[
6.20002449,
5.76080373,
2.78702948
],
[
5.38689841,
8.28588912,
3.74990096
],
[
2.08228416,
8.89730489,
5.17393661
],
[
9.4468484,
0.58241031,
9.90428718
],
[
6.57920802,
6.18896526,
11.16717707
],
[
4.41007176,
8.91426149,
6.51572957
],
[
11.24815878,
10.56175939,
8.18134988
],
[
4.74543961,
4.44381864,
9.59006741
],
[
2.06679711,
1.22539225,
3.9540674
],
[
1.62338465,
2.66080911,
7.70411418
],
[
0.41263358,
6.42944518,
0.51441816
],
[
3.5248264,
11.29636783,
1.40526904
],
[
5.95943456,
0.91634792,
2.71691474
],
[
4.4308284,
1.79069527,
5.05988202
],
[
6.80123947,
6.99586938,
8.40463834
],
[
6.49299932,
0.73777516,
10.09699435
],
[
3.7689695,
6.47615465,
4.9229031
],
[
0.41551106,
0.9150874,
6.2689716
],
[
1.86600982,
7.3005567,
2.96962933
],
[
8.71352156,
4.48044402,
2.92690718
],
[
10.72621508,
2.97863757,
9.68017144
],
[
2.76819875,
2.51252001,
1.66845655
],
[
7.83175754,
3.09322103,
11.2887921
],
[
0.10251601,
1.99752654,
1.18158212
],
[
3.99954275,
10.5990684,
4.05360182
],
[
7.90001356,
2.13813952,
5.26727342
],
[
5.44435611,
8.335576,
10.631216
],
[
6.78172273,
2.59415181,
8.21964943
],
[
4.09766482,
3.38027322,
7.02834316
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2606"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159350543160980596419710
|
11593505431609805964197108328017644592294513259938738909595787504919002856414443893693944749831803239270093143861945083359924403209315907949347945649472596
| 2025-04-16T17:32:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.858517
|
[
[
0.53190275,
0.60078106,
-0.14491643
],
[
1.04236458,
-0.96765626,
-0.28803552
],
[
-1.7686934,
-1.37175556,
-0.80726992
],
[
-0.05776151,
-0.14797499,
-0.7858432
],
[
-0.81595199,
-0.07955383,
0.04071267
],
[
0.36596108,
0.05472507,
-0.90166618
],
[
0.93689383,
-0.13277805,
1.05333206
],
[
-0.80466845,
0.71110433,
0.29593355
],
[
-0.33077927,
0.76100293,
0.82864508
],
[
0.53646632,
0.19275946,
-0.88543239
],
[
0.63869253,
-0.70576031,
-0.14565692
],
[
0.23068331,
-0.13457405,
0.65002324
],
[
-0.72486858,
-1.10406679,
0.68389769
],
[
-0.15383505,
-1.09534545,
0.12367302
],
[
-0.42051025,
0.45966233,
-0.52299998
],
[
-0.52557249,
0.05172886,
0.5899966
],
[
0.84119752,
0.62781639,
-0.25887516
],
[
0.23306286,
-0.17751581,
1.36583928
],
[
-0.37032111,
-1.07288119,
-0.768551
],
[
-0.37264452,
-0.64728216,
-1.41763193
],
[
-0.02074293,
0.26101259,
0.00895838
],
[
0.27956425,
-0.52535132,
-1.3925253
],
[
0.06657441,
0.53579636,
0.25269556
],
[
-0.30474831,
1.22238093,
-0.24503157
],
[
0.5570573,
0.29090273,
-0.64389623
],
[
0.52284669,
-0.04590482,
-1.60067852
],
[
0.85238169,
-0.02272565,
-0.86894548
],
[
-0.07189476,
0.19803761,
-1.69551756
],
[
-0.85209819,
-0.68264766,
1.11996238
],
[
0.55278033,
-0.13324074,
-0.10250352
],
[
0.39472963,
-0.29297348,
-0.26591826
],
[
0.49922998,
-0.1572015,
0.37586916
],
[
-0.10702054,
-0.20381374,
0.22264629
],
[
0.92800522,
0.7287578,
0.11027806
],
[
1.15067655,
0.4548416,
1.12708706
],
[
-0.39947849,
0.03819773,
0.3337131
],
[
0.38376717,
0.16173774,
0.22800563
],
[
0.6172251,
-0.58299226,
0.31145366
],
[
-0.18870813,
-0.1935454,
-0.2725889
],
[
0.60109726,
-0.37947931,
0.37911828
],
[
-0.00143758,
-0.15322064,
0.98209427
],
[
-0.47670108,
0.31592608,
-0.38089877
],
[
0.24737743,
0.31522103,
-0.30605661
],
[
0.35411126,
0.94814473,
0.46848975
],
[
-1.02156102,
-0.47486581,
0.73222728
],
[
-0.26164224,
0.69250772,
0.48647923
],
[
-0.2631746,
0.01842055,
0.35552667
],
[
-0.27639384,
0.17531314,
-0.21809478
],
[
0.45574332,
0.58409044,
0.43775053
],
[
0.00386043,
0.41915194,
-1.05344907
],
[
-0.3589927,
-0.72612841,
1.18685381
],
[
-0.98886232,
0.57719411,
0.37983896
],
[
0.0381118,
0.05968951,
-0.3487195
],
[
-0.19775611,
-0.01779508,
-0.06862745
],
[
-0.33995236,
-0.4216016,
0.78328683
],
[
0.62971139,
0.22134203,
0.1702467
],
[
0.33376347,
-0.19948019,
1.78891561
],
[
-0.0571282,
0.30373397,
-0.93027695
],
[
-0.22952707,
-0.00836504,
-0.05714119
],
[
-0.55473296,
0.47596796,
0.97085393
],
[
0.20051775,
-0.31064408,
-0.40494005
],
[
-0.73132603,
-0.40432058,
0.11913567
],
[
-0.01327694,
-0.21595679,
0.42976573
],
[
0.3934085,
-0.10009765,
-0.23295308
],
[
0.03304247,
0.26216376,
0.72232059
],
[
0.44191418,
0.51513762,
0.18358283
],
[
1.05832108,
0.62872231,
1.30271228
],
[
-0.30902168,
-0.3714338,
-0.14066075
],
[
-0.71139963,
-0.8339228,
-0.32482778
],
[
-0.04052935,
0.56424313,
0.0428001
],
[
0.18679034,
-1.77506835,
-0.21196524
],
[
-0.02240996,
-0.72678168,
-0.22977443
],
[
0.13469518,
0.42561422,
-0.43947244
],
[
-0.34911799,
0.29791902,
0.24841397
],
[
0.69382231,
0.9980945,
0.30846571
],
[
-1.42153319,
0.72790705,
-0.02487269
],
[
-0.67684719,
0.01109121,
1.01496774
],
[
-0.04803384,
0.94950031,
0.23243174
],
[
-0.31425129,
-0.20322394,
0.51145305
],
[
0.10182254,
0.50708117,
-0.21153118
],
[
0.52905135,
0.40665646,
-0.14863137
],
[
0.39206982,
0.13591148,
-0.69060509
],
[
-0.18148749,
-0.51531709,
-1.00508385
],
[
1.23153939,
0.45166927,
-0.46911696
],
[
0.54743092,
0.10883136,
-0.52151546
],
[
-0.61618236,
-0.33199141,
0.69216576
],
[
-0.04797443,
0.01541935,
-0.43972491
],
[
0.41211322,
0.01412841,
-0.40504813
],
[
0.25252299,
-0.77169424,
0.42199999
],
[
-0.61879799,
0.2027761,
-0.15554779
],
[
0.15369461,
-0.21815426,
0.27828978
],
[
-0.31426979,
0.87263614,
-0.51735708
],
[
-0.56246935,
-0.40833105,
-0.33204318
],
[
-1.69600679,
-0.43482231,
-0.60697854
],
[
0.29042301,
-0.30461385,
-0.54492169
],
[
0.1288041,
0.35379336,
0.13609449
]
] |
[
[
0.021044909657440936,
-0.005562867479335523,
0.0006918361843568352
],
[
-0.005562867479335523,
0.021686380427053602,
0.003550167251323307
],
[
0.0006918361843568352,
0.003550167251323307,
0.02056175158987815
]
] | true
| null | null | null | null | null | 2.379427
| 0.946731
| null |
CO_2796713924493286197408934
|
2796713924493286197408934641752048843946738946476197196313416877803331602651540863353697780478841432570962649048510140183770963389626039105268015845749002
|
3502123495474310917413868519159985424064274908608670068500856735351629228603175902558161437650275668076716760492628180464664136668020715146533858901479978
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00117487,
1.53015559,
8.58187772
],
[
0.95084969,
10.39065133,
6.44831863
],
[
2.00697878,
5.66792532,
4.25390284
],
[
2.23599172,
7.02003293,
1.11738401
],
[
10.89090959,
5.30002522,
10.21812742
],
[
9.11678311,
8.60472003,
4.8686222
],
[
7.56125397,
0.30061638,
7.81784327
],
[
5.84409791,
2.42006781,
6.09614519
],
[
9.72293211,
2.50014248,
0.16739548
],
[
9.67920571,
0.69563082,
5.41767162
],
[
1.3820839,
10.04138053,
9.82184465
],
[
5.8755858,
6.53956389,
4.51189666
],
[
4.54031186,
10.30853055,
5.87030351
],
[
6.23959204,
2.92337236,
9.94046969
],
[
5.24591449,
6.42414793,
9.67791867
],
[
10.86660793,
5.91783539,
7.01431389
],
[
7.34057312,
4.93339528,
1.23928296
],
[
3.89041073,
0.98810975,
2.87575188
],
[
8.40718998,
7.91085549,
8.20888216
],
[
10.16358696,
6.07632618,
2.25734476
],
[
2.52062925,
2.00160257,
5.89470237
],
[
4.20601872,
9.49378004,
0.36198403
],
[
0.55733676,
2.81320222,
3.31925509
],
[
9.23120127,
10.58729756,
10.86183785
],
[
2.72166149,
7.60778399,
7.10034778
],
[
3.19819816,
1.23000643,
11.00545101
],
[
2.80696394,
4.16720005,
8.52523065
],
[
3.73022153,
4.24240256,
0.78037144
],
[
7.33001965,
8.17180893,
0.26979649
],
[
7.44100404,
10.96948003,
2.28415999
],
[
3.34300104,
8.5276963,
3.82677684
],
[
8.50064303,
3.82589234,
4.77448031
],
[
0.90503197,
5.31894308,
8.59206356
],
[
7.57833078,
7.26891507,
5.02787569
],
[
5.91884882,
0.24909083,
6.41108247
],
[
10.62593881,
10.126874,
5.31005539
],
[
3.82732564,
8.17687697,
1.88675774
],
[
0.12806868,
4.92580629,
3.31983494
],
[
10.20688397,
2.31993735,
4.29341771
],
[
3.49533456,
6.14123862,
8.21352399
],
[
9.86748903,
7.60550256,
6.47591435
],
[
8.215063,
9.72060751,
7.33820423
],
[
1.21956002,
6.28402722,
6.04574036
],
[
8.43538459,
8.63455549,
10.01006248
],
[
9.47137948,
1.08420802,
7.37099852
],
[
1.50782198,
8.68797739,
8.16144941
],
[
3.63179152,
6.10949673,
11.13469842
],
[
2.84552475,
11.32036563,
6.51117384
],
[
9.54383275,
4.68193431,
0.38804846
],
[
1.88038068,
3.72291159,
4.94251534
],
[
2.82792792,
3.43679069,
10.33200244
],
[
5.09684785,
1.45174059,
10.39824644
],
[
8.72851021,
0.78291323,
1.19358838
],
[
5.62925949,
3.8867923,
0.95240603
],
[
8.59084778,
9.58081615,
1.10291277
],
[
10.95533169,
9.7353237,
10.65070067
],
[
2.62618339,
5.17009748,
2.08778375
],
[
2.16085675,
8.71364403,
0.05023784
],
[
6.55910147,
4.29564306,
5.2828452
],
[
10.09126692,
7.64867698,
3.41742814
],
[
8.33823267,
10.58837602,
4.17243623
],
[
1.48196126,
0.94226733,
9.95510294
],
[
3.38243105,
10.61842641,
10.10439221
],
[
9.76216318,
6.32876172,
8.84135175
],
[
9.80581435,
4.65396686,
5.95332918
],
[
8.38885559,
6.77388529,
1.37408615
],
[
6.09168679,
9.68619412,
1.15766294
],
[
6.17791736,
6.0258996,
2.72773628
],
[
5.2636091,
8.61232873,
4.66651207
],
[
2.11856976,
8.84925819,
5.46946636
],
[
10.06298927,
1.11431257,
10.15431962
],
[
6.67208587,
6.14306811,
11.07287238
],
[
4.25738124,
8.84166547,
7.22494701
],
[
0.28459799,
10.84698186,
8.24505436
],
[
4.97084194,
4.31790257,
9.35573717
],
[
2.05665252,
1.38671712,
3.79159688
],
[
1.59184454,
2.71948372,
7.64732911
],
[
0.37625893,
6.14068506,
0.5895494
],
[
3.59859809,
11.24355717,
1.19850382
],
[
5.88348612,
0.69319134,
2.79294634
],
[
4.36277541,
1.73845448,
4.85283469
],
[
6.71929328,
6.94056066,
8.40969211
],
[
7.68628486,
0.0800136,
9.7302476
],
[
3.66493952,
6.50970281,
4.95772708
],
[
0.35371414,
1.01476218,
6.17219118
],
[
1.76059605,
7.39146207,
3.07106518
],
[
8.66357059,
4.62785643,
2.96923552
],
[
10.75632495,
3.35971314,
9.81899776
],
[
3.1970848,
2.41106558,
1.43975461
],
[
7.79419668,
3.11997021,
11.19067841
],
[
11.22629331,
2.57288375,
1.51150749
],
[
3.71992773,
10.46733302,
3.94817117
],
[
7.91162635,
2.00545994,
5.49497451
],
[
5.55110473,
8.33661152,
10.54383366
],
[
6.65629962,
2.27358748,
8.0599909
],
[
4.01706447,
3.04476091,
7.01039261
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4942"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159233722079703328477533
|
11592337220797033284775332253566397869528443537431858751172303767011645325097120720594384909089623998420752832022707211045716414032239779412442477660998579
| 2025-04-16T19:01:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.316238
|
[
[
0.16186548,
-0.29432453,
0.15991878
],
[
1.0674818,
1.02851019,
-0.25707384
],
[
-0.60190206,
-0.28728803,
1.60871784
],
[
-1.61352658,
-1.29465244,
-0.06792334
],
[
-0.97041256,
1.09750935,
-0.41960063
],
[
-1.99596313,
0.95666242,
0.88409613
],
[
0.55238177,
0.49945919,
-0.09692587
],
[
1.00335391,
0.15441742,
0.43647344
],
[
-0.45871266,
0.08583046,
0.59588917
],
[
0.68867731,
0.18076825,
0.11557424
],
[
-0.21949161,
0.14092912,
-0.22494162
],
[
-0.43823774,
0.70164416,
-0.36381184
],
[
0.83279736,
0.91901435,
-0.76028933
],
[
-0.90895069,
-0.40780272,
0.29481535
],
[
0.48515989,
0.24187654,
-0.78622583
],
[
0.18078147,
0.35506304,
0.24496417
],
[
-0.29725774,
-0.54865182,
0.64647434
],
[
-0.58651503,
-0.83449481,
-0.13719466
],
[
0.12367609,
-0.02777479,
0.4267968
],
[
0.44871502,
0.26399625,
-0.07258816
],
[
-1.18984126,
-0.44619459,
-0.11399698
],
[
0.65115027,
0.67744981,
0.34599602
],
[
0.26236317,
-1.15501003,
0.1187027
],
[
-0.61658264,
0.29684094,
-0.21748788
],
[
1.22385021,
-0.91613458,
-1.60987649
],
[
0.88924099,
0.16398663,
0.11974603
],
[
0.34383322,
-1.14251844,
-1.19534676
],
[
0.44015173,
-0.33696678,
0.9065956
],
[
0.62689806,
1.76013388,
0.8451607
],
[
0.97099363,
-1.14453557,
-0.70667406
],
[
-0.64171589,
-0.50070316,
-0.55699611
],
[
1.04370612,
-0.68593667,
-0.42187933
],
[
-0.2632418,
-0.40508077,
0.55651408
],
[
-0.14455037,
-0.14645753,
-0.08487645
],
[
-0.88035657,
-0.31535313,
0.03635301
],
[
-0.28129552,
-0.34826832,
-0.06717229
],
[
1.1574218,
0.68396603,
0.71207411
],
[
0.57157283,
0.63162489,
-0.22597452
],
[
-0.2331143,
-0.04183653,
0.41748725
],
[
0.56805543,
0.80158851,
0.51788183
],
[
0.03873237,
-0.04704508,
0.03516101
],
[
-0.12499975,
-0.5386401,
-0.18489957
],
[
-0.11566379,
0.10118169,
0.69191787
],
[
-0.09652246,
0.34328391,
-0.65422424
],
[
-0.52037294,
-0.29806651,
-0.51429995
],
[
-0.27180441,
0.24103028,
0.73895402
],
[
-0.34923467,
-0.35721359,
0.31104378
],
[
0.20545343,
-0.38322304,
0.29023944
],
[
0.12873513,
-0.53641486,
-0.81374088
],
[
-0.22657267,
2.05223541,
-0.97952424
],
[
0.09031676,
0.4674509,
0.28543611
],
[
-0.50067277,
0.41586678,
0.13547532
],
[
0.68976691,
-0.48389827,
0.26584641
],
[
-0.87273824,
0.5945084,
-0.00544121
],
[
0.29301094,
-0.15049995,
-0.64183874
],
[
0.80501803,
-0.20521849,
0.17001322
],
[
0.8483402,
-0.74577235,
-1.2737323
],
[
-0.577583,
0.97186268,
-1.24815221
],
[
-0.93745992,
0.46819315,
0.49012353
],
[
1.16022292,
-1.14552555,
-1.25873226
],
[
0.04385054,
0.57384551,
0.48945598
],
[
-0.02424915,
0.13880764,
-0.46433057
],
[
0.58784582,
-0.08743974,
0.39057654
],
[
-0.35388233,
-0.40007426,
-0.41252151
],
[
-0.7109102,
0.2261458,
0.41790938
],
[
0.41219252,
0.79945873,
0.29245245
],
[
-0.89824468,
0.03200503,
-0.50526946
],
[
-0.12911508,
0.43284166,
0.54327288
],
[
0.63109338,
-0.5562365,
0.07253207
],
[
-0.15351275,
-0.85644341,
0.79412892
],
[
-0.97676803,
-0.11046862,
0.97928036
],
[
-1.19634464,
-0.16344029,
-1.57223689
],
[
-0.60879778,
-0.748955,
0.3049839
],
[
0.08221167,
-0.00646187,
0.11148227
],
[
-0.2050479,
-0.67204161,
0.34494022
],
[
-0.05158791,
0.34456445,
-0.62452375
],
[
0.01572913,
0.58906768,
0.71431967
],
[
0.59143857,
0.181528,
0.03698862
],
[
-0.15256472,
0.00048263,
-0.74767087
],
[
-0.68082003,
0.85620999,
0.24398817
],
[
0.7574179,
-0.20787269,
-0.07186271
],
[
0.53291429,
-0.01709034,
0.29214277
],
[
0.56511257,
0.03966461,
-0.63934454
],
[
0.60941179,
0.24373477,
0.13119286
],
[
-0.78624704,
-0.33515498,
0.50850519
],
[
-0.03158594,
0.36361608,
-0.19597601
],
[
-0.28009638,
-0.79081506,
1.14551135
],
[
-0.08305274,
-0.81334004,
-0.61611726
],
[
0.23344677,
0.55357408,
0.20630849
],
[
0.80393706,
-1.0327172,
-0.82109081
],
[
-0.06736758,
0.23236842,
0.25445039
],
[
-0.01762344,
0.25382001,
0.4450966
],
[
0.19884558,
-0.10080868,
-0.03493887
],
[
-0.42764865,
-0.17288115,
0.2635064
],
[
-0.22780239,
-0.34619026,
-0.39850123
],
[
0.35468569,
0.30680187,
0.68416044
]
] |
[
[
0.02787409852335801,
0.0007480250769116704,
0.0038550887273064373
],
[
0.0007480250769116704,
0.02942778815263062,
0.0016921951829794173
],
[
0.0038550887273064373,
0.0016921951829794173,
0.028244084012039032
]
] | true
| null | null | null | null | null | 2.383421
| 0.963163
| null |
CO_3374145088784606442129613
|
3374145088784606442129613220538481012838217325215060038800522516664655137513519295040155492882152090400875469322850474667204017427938638852922693184212264
|
708632116290695082005530997360528646829745808500537907548649420063194561157713329802097869766979257498182560654537921286379131527806693808745027344405344
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24395551,
1.54013148,
8.49737638
],
[
0.8744015,
10.36645119,
6.41005397
],
[
2.0413054,
5.56969675,
3.95461462
],
[
2.38524712,
7.04194111,
1.12272714
],
[
11.16031352,
5.22336676,
10.28281791
],
[
9.29114536,
8.51072542,
4.76036007
],
[
7.50570643,
0.51090407,
8.09825363
],
[
5.78206058,
2.60007218,
6.17598465
],
[
9.77209409,
2.41755775,
0.05606712
],
[
9.55565491,
0.73140886,
5.3436219
],
[
1.3034737,
9.98557048,
9.80207866
],
[
6.05840045,
6.31001052,
4.40436268
],
[
4.34004856,
10.55395798,
6.10218282
],
[
6.27506305,
2.70906325,
10.08789117
],
[
5.21130962,
6.46675974,
9.64696271
],
[
10.91773264,
5.97231206,
7.02543645
],
[
7.4197114,
4.88868309,
1.15093523
],
[
3.94245088,
1.07026055,
2.98427924
],
[
8.38751021,
7.9638063,
8.35124477
],
[
10.21541377,
5.99862132,
2.11817901
],
[
2.48302851,
2.12687104,
5.91937836
],
[
4.13406168,
9.52453162,
0.24184785
],
[
0.53216907,
2.71937677,
3.23422896
],
[
9.23712424,
10.4563386,
11.0916953
],
[
2.67979947,
7.64941658,
6.98577203
],
[
2.83414886,
1.19020697,
11.13501146
],
[
2.83977444,
4.24964316,
8.57250785
],
[
3.80359997,
4.14562791,
0.46195769
],
[
7.19461021,
8.04957247,
0.47937676
],
[
7.38856488,
11.04606383,
2.34269287
],
[
3.55396578,
8.52404037,
3.83507789
],
[
8.59896552,
3.8701356,
4.73420874
],
[
1.03608077,
5.35351906,
8.46387535
],
[
7.77970698,
7.17089565,
4.83488019
],
[
5.98220095,
0.44738279,
6.7005627
],
[
10.46955021,
10.13009681,
5.50264042
],
[
3.73586988,
8.30054695,
1.81866272
],
[
0.11506689,
4.7223399,
3.19272757
],
[
10.09253085,
2.24581478,
4.07544621
],
[
3.52154264,
6.17891991,
8.12336705
],
[
9.7174255,
7.63358296,
6.69451612
],
[
8.10193029,
9.92896884,
7.98089035
],
[
1.16985819,
6.49525469,
5.88336455
],
[
8.40112448,
8.62942978,
10.32038931
],
[
9.41380531,
1.20403128,
7.37644486
],
[
1.49528923,
8.79072271,
7.98195352
],
[
3.73113254,
6.13845948,
11.16190215
],
[
2.73532413,
0.17518081,
6.67226137
],
[
9.87713014,
4.6828852,
0.52623862
],
[
1.78760389,
3.60041977,
4.82963121
],
[
2.40314373,
3.52515824,
10.40405397
],
[
4.51504866,
1.81132185,
10.36674349
],
[
8.54836367,
0.8145425,
0.99251298
],
[
5.71934755,
3.6489201,
0.69766028
],
[
8.59068101,
9.53364284,
1.40582045
],
[
10.99518791,
9.76920438,
10.88690652
],
[
2.79709126,
5.15939909,
2.15071045
],
[
2.33554052,
8.52348737,
11.12181616
],
[
6.68349178,
4.31634759,
5.22475961
],
[
10.18731625,
7.60699454,
3.44565799
],
[
8.41271903,
10.49430846,
4.07466934
],
[
1.1321599,
0.78319533,
10.16715328
],
[
3.19901116,
10.67787879,
10.11236074
],
[
10.05254229,
6.42045122,
9.04671641
],
[
10.01351822,
4.60525828,
5.93933208
],
[
8.42458073,
6.70331997,
1.3858375
],
[
6.15216087,
9.65781495,
1.37584257
],
[
6.12727121,
5.61412003,
2.60275966
],
[
5.3968973,
8.22002478,
4.22369475
],
[
2.27848626,
9.20015467,
5.36055142
],
[
9.88084328,
0.91421128,
9.96296678
],
[
6.7043564,
6.17232804,
11.11784968
],
[
4.34493692,
8.87332896,
7.01804029
],
[
0.21428226,
10.85983399,
8.22495222
],
[
4.90489647,
4.43780412,
9.5376722
],
[
1.98777769,
1.3082167,
3.85556783
],
[
1.5614094,
2.64259187,
7.74203894
],
[
0.41354822,
6.36175338,
0.59972492
],
[
3.48753699,
11.17831787,
1.35878819
],
[
5.9313401,
0.91257235,
2.69585877
],
[
4.33201885,
1.87497535,
4.91776775
],
[
6.67920887,
7.0264356,
8.29444191
],
[
6.93723453,
0.7271894,
9.94920387
],
[
3.67085536,
6.42977283,
4.82884743
],
[
0.37876729,
1.02528575,
5.96620782
],
[
1.7739937,
7.35422739,
3.09422958
],
[
8.72837856,
4.64714227,
2.85603948
],
[
10.82139169,
3.31735988,
9.81138305
],
[
3.15955623,
2.39453033,
1.49938181
],
[
7.91130787,
3.36259855,
11.14980377
],
[
11.26892517,
2.23925203,
1.38858707
],
[
4.08503781,
10.52728108,
4.05940844
],
[
7.83138378,
2.03987028,
5.33654682
],
[
5.44229787,
8.35822411,
10.51169682
],
[
6.71385849,
2.63932239,
8.06091573
],
[
3.94359969,
3.29160997,
6.94974995
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3472"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159817498601467023438670
|
11598174986014670234386700529571116370346493457179511178619975295728340914021055491174110341568750630850605395879239103379024832873422367328442443957174380
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.709663
|
[
[
0.63668838,
-0.6913814,
-0.5004783
],
[
-0.35565298,
0.46964829,
-0.83836922
],
[
-0.54761482,
0.30931074,
0.81518196
],
[
-0.09611264,
0.33126123,
-0.10193106
],
[
-0.0437295,
0.10281185,
0.90951165
],
[
-0.29743077,
-0.31311712,
1.4283295
],
[
0.38769595,
-0.11781379,
0.38818363
],
[
-0.07160154,
-0.1136871,
-0.01430191
],
[
0.30741245,
0.35468719,
0.68301192
],
[
1.01740309,
-0.79508878,
-0.03538938
],
[
1.12359345,
-0.82046767,
1.04334041
],
[
-0.3871789,
-1.13661859,
-1.45972613
],
[
1.39926589,
-1.40488977,
1.3553193
],
[
-0.05100777,
-0.07480929,
-0.11943048
],
[
1.5017999,
0.27116955,
-0.34504596
],
[
-0.75646022,
0.28647752,
-1.29984303
],
[
-0.38460084,
0.63113457,
-0.07087022
],
[
0.30528196,
0.60360476,
-0.71645019
],
[
0.72763785,
-0.60728919,
-0.18136559
],
[
-0.89767329,
-1.18501502,
0.92669609
],
[
-0.55276035,
-0.71221042,
0.0287355
],
[
0.4555543,
-0.37645074,
0.52212855
],
[
-1.37498326,
-0.03748545,
-1.21635952
],
[
-0.49367383,
-0.6450172,
1.02911497
],
[
-0.38308699,
-0.24735254,
-0.61202484
],
[
0.32959224,
1.1904785,
-0.10926171
],
[
-0.67251516,
0.32819953,
0.32928787
],
[
-1.48806493,
-0.1296204,
0.82179971
],
[
-0.94193719,
0.1304133,
0.48544171
],
[
-0.47426249,
-0.03536035,
-0.53655091
],
[
-1.47036541,
-0.12930317,
-0.63800283
],
[
1.29034225,
-0.79888801,
0.24183142
],
[
1.51609383,
-0.89150579,
-0.49841174
],
[
-0.00216124,
0.28955742,
0.37445953
],
[
0.38677565,
0.4254171,
0.96261893
],
[
0.44154233,
-0.0138138,
-0.06105138
],
[
-0.14153901,
0.02939773,
1.02905648
],
[
0.40027135,
0.6987044,
-0.46923847
],
[
0.46613985,
0.35753125,
-0.17897059
],
[
0.09692669,
0.45850318,
-0.14819656
],
[
0.21079539,
0.04988258,
-0.10438342
],
[
-0.38532989,
0.36750509,
0.30167941
],
[
-0.59836693,
0.40648651,
0.81478064
],
[
0.03173844,
0.56344584,
-0.55782088
],
[
-0.85749453,
-0.00645245,
-0.20350058
],
[
0.18262818,
0.03854419,
0.3608065
],
[
0.73366628,
0.28720527,
-0.14269083
],
[
-0.73995917,
0.77292532,
0.56790226
],
[
-0.206183,
-1.00316494,
-0.64766536
],
[
0.68352168,
-0.42061854,
0.72317153
],
[
-0.10781272,
-0.29142662,
-0.84938536
],
[
-0.12942301,
-0.99712804,
0.22937345
],
[
-0.41037493,
-0.10808564,
0.69950172
],
[
0.6313821,
0.43146645,
0.6932823
],
[
0.43082742,
1.05624188,
-0.09636398
],
[
-0.70641724,
0.08547676,
0.14252889
],
[
0.43329987,
-0.17472706,
-0.54442723
],
[
-0.28569821,
0.38185782,
0.23349682
],
[
-0.01692619,
-0.2316926,
-0.09476821
],
[
0.32492369,
0.23253414,
0.1418643
],
[
-0.38217092,
0.07468898,
-1.00723697
],
[
-0.18132783,
0.52738022,
0.0219561
],
[
0.16508445,
-0.23979018,
-0.34534247
],
[
0.22380827,
-0.22334512,
0.30670364
],
[
0.03261682,
-0.07483679,
0.08875172
],
[
-0.13103626,
0.05214128,
-0.17937358
],
[
0.29135483,
0.70524871,
-0.07479297
],
[
-0.10659922,
0.09856837,
1.01272341
],
[
0.16409416,
-0.4521806,
0.8418454
],
[
0.45891444,
0.01390732,
-0.01107909
],
[
-0.38497685,
0.77091865,
-1.28505188
],
[
-0.07476624,
-0.54526828,
-0.33130878
],
[
0.08890226,
0.52153295,
-0.42681831
],
[
-0.541877,
0.91962375,
-0.27684076
],
[
0.26844693,
-0.38586824,
-0.12394501
],
[
1.50613595,
-0.94142679,
1.28621112
],
[
0.5653945,
0.49851026,
0.22354387
],
[
0.97432848,
0.69310927,
-1.56646779
],
[
-0.34152639,
0.41342137,
-0.431248
],
[
0.04683014,
-0.59687899,
0.14367069
],
[
-1.22842512,
-0.28266363,
-0.55069265
],
[
-0.23034866,
-0.21634749,
0.35246205
],
[
0.36573507,
0.48249072,
-0.24945433
],
[
-0.38675973,
0.07215398,
-0.28976164
],
[
0.15949217,
0.19424202,
0.14635551
],
[
0.32405259,
0.43917979,
0.15970164
],
[
-0.4808844,
0.321221,
-0.05239613
],
[
0.32275923,
-0.20082712,
-0.28711727
],
[
0.05378112,
-0.58906318,
-0.42930387
],
[
-0.26427714,
-0.63379923,
-0.54124231
],
[
0.38800498,
0.3327732,
0.17629297
],
[
0.04554239,
-0.37994661,
-1.0106663
],
[
-1.46929153,
1.75211336,
0.27205806
],
[
-0.13049028,
-0.507605,
-0.61007571
],
[
0.22350473,
0.21497502,
0.23761555
],
[
-0.51089795,
-0.16837555,
-0.00687115
]
] |
[
[
0.042371972439656756,
0.006246423265746358,
0.009192301646897182
],
[
0.006246423265746358,
0.04110293831220534,
0.004157722721402478
],
[
0.009192301646897182,
0.004157722721402478,
0.02992372992314731
]
] | true
| null | null | null | null | null | 2.401781
| 0.922409
| null |
CO_9366353226067204626662699
|
9366353226067204626662699144235956929101453220864952960159706018075400034793153860413993372954883084424747461546197053320557804087400998713293750459189567
|
5719850778950502071855273411870504680704072406293720622565347373205367073213068741902423231294270526348200337047441179857874557851686428455688934511686414
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26761524,
1.47576207,
8.34477231
],
[
1.11229466,
10.21313743,
6.35602618
],
[
2.03353729,
5.63310406,
3.94556344
],
[
2.09238026,
7.18834168,
0.79595229
],
[
11.08778275,
5.1136967,
10.17076604
],
[
9.3107823,
8.60391687,
4.61865095
],
[
7.85282133,
0.3836595,
8.09709631
],
[
5.73527202,
2.61256414,
6.68061691
],
[
9.71636834,
2.30850108,
0.03553706
],
[
9.89118207,
0.73998204,
5.11145719
],
[
1.31840899,
9.8258604,
9.58283587
],
[
5.89602804,
6.64518193,
4.48164166
],
[
4.60181115,
10.7865727,
5.93314037
],
[
5.79702544,
2.36959851,
10.55894128
],
[
4.98046798,
6.56070959,
9.87200929
],
[
10.80378659,
6.06409638,
6.9430407
],
[
7.31170293,
4.67634895,
1.35433829
],
[
4.12025334,
1.15673471,
3.10582436
],
[
8.28949577,
7.85822961,
8.39486626
],
[
10.260641,
5.82842778,
2.13123631
],
[
2.4547282,
2.16937668,
5.970995
],
[
4.60586589,
10.12841267,
0.21354006
],
[
1.04949417,
2.68160302,
3.04247801
],
[
9.51107902,
10.23905208,
11.18367664
],
[
3.02416503,
7.56199391,
6.67343194
],
[
2.19624505,
1.08999629,
0.18240725
],
[
2.7395249,
4.30032251,
8.69253617
],
[
3.56584549,
4.2119511,
0.49460742
],
[
7.28668751,
8.01273262,
0.60104221
],
[
7.61116835,
11.02992149,
2.41276207
],
[
3.49296385,
8.75200612,
3.33232373
],
[
8.21003347,
4.06336381,
4.67050539
],
[
0.65482755,
5.31043459,
8.38582471
],
[
7.5062183,
7.68773436,
4.72722158
],
[
6.29240905,
0.40796082,
6.59354659
],
[
10.69458796,
10.01531962,
5.3297952
],
[
3.30786866,
8.81873933,
1.27824857
],
[
0.24109659,
4.63563564,
3.23740203
],
[
10.82656647,
1.57658126,
3.65521616
],
[
3.4483244,
6.18900038,
8.22984478
],
[
9.561641,
7.70227324,
6.58058355
],
[
8.09593775,
9.80149133,
7.9142999
],
[
1.26396144,
6.36306829,
5.8091552
],
[
8.48745203,
8.52756635,
10.39279296
],
[
9.47572629,
1.10752186,
7.25323973
],
[
1.77141747,
8.77975887,
7.69234107
],
[
3.64350016,
6.23808045,
0.05737874
],
[
2.90937731,
0.08568075,
6.58570507
],
[
10.01548616,
4.35387208,
0.47098292
],
[
1.9954155,
3.70580465,
4.72456072
],
[
1.75895667,
4.51256035,
10.5937605
],
[
3.50157045,
2.43305408,
10.58793405
],
[
8.98567052,
0.53487344,
1.10286621
],
[
5.41975637,
3.57640724,
0.85576564
],
[
8.67504232,
9.25639388,
1.53395824
],
[
0.05743142,
9.88441696,
11.1281922
],
[
2.71888314,
5.1486205,
2.14759392
],
[
1.81307714,
7.9898015,
10.33175036
],
[
6.54795161,
4.21718581,
5.85827809
],
[
10.14586482,
7.30841011,
3.47416121
],
[
8.52594928,
10.59987642,
4.20951026
],
[
1.03163279,
0.76953461,
9.86157534
],
[
2.9470475,
10.70545424,
10.47934484
],
[
9.75828428,
6.36687252,
8.85598013
],
[
9.619454,
4.8665805,
5.85202203
],
[
8.40286402,
6.46657019,
1.43312081
],
[
6.23630307,
9.69591861,
1.54602478
],
[
6.49998274,
5.19385792,
3.1973796
],
[
5.17064832,
7.81240123,
3.09496329
],
[
2.29647238,
9.01187045,
5.12029005
],
[
9.14499097,
0.47257133,
9.94337663
],
[
6.4206394,
6.14227731,
0.04304878
],
[
4.58250197,
8.86108239,
6.61216263
],
[
0.1261294,
10.55869815,
8.12802689
],
[
4.56425992,
4.4978146,
9.80480013
],
[
2.15604486,
1.33544943,
3.97481034
],
[
1.46344005,
2.73938,
7.75598845
],
[
0.14240985,
6.36137554,
0.70308442
],
[
3.51386256,
0.04792004,
1.56598291
],
[
6.12910297,
1.0680045,
2.69417226
],
[
4.60402404,
1.77718252,
5.21413805
],
[
6.55486705,
7.02545503,
8.49875088
],
[
5.63805972,
0.46518548,
10.90758386
],
[
3.89871235,
6.42480482,
5.08647213
],
[
0.50180327,
1.00214843,
6.19821187
],
[
1.90652611,
7.43502589,
2.93010721
],
[
8.8555649,
4.20884839,
2.75646587
],
[
10.46731761,
3.03125688,
9.60892273
],
[
2.87336112,
2.57496328,
1.86339315
],
[
7.73920712,
3.02369565,
0.07856432
],
[
0.34480503,
1.86723455,
0.95813788
],
[
4.2664314,
10.61217442,
4.03028209
],
[
8.51268827,
2.11351882,
4.86949378
],
[
5.45892195,
8.4867232,
10.72471221
],
[
6.50236863,
2.08750742,
8.58098926
],
[
3.95237443,
3.25363501,
7.26999897
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_327"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159643407873660467378070
|
1159643407873660467378070539357672109713512295886703414177754342230022967788717821353104053027147852246029984980854742846327201211727949351467656679862332
| 2025-04-16T17:24:18
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.932565
|
[
[
0.00127751,
0.00609731,
0.510713
],
[
1.99111318,
0.19057858,
0.85135491
],
[
-0.24658391,
0.48530097,
1.04699274
],
[
-0.69790244,
-0.06473953,
0.25072368
],
[
-0.83566511,
-0.96966896,
0.06691188
],
[
-1.94383341,
0.57372752,
0.58439102
],
[
-0.57970158,
-0.40483734,
-0.67444878
],
[
0.83572226,
0.16728681,
-0.69447279
],
[
1.13218727,
-0.60992752,
-1.15866794
],
[
-1.09741505,
-0.12413612,
1.34879313
],
[
-0.9186738,
-0.65495122,
-1.51611498
],
[
0.99541182,
-1.49301798,
-0.07970323
],
[
0.73381849,
0.51302611,
-0.57230568
],
[
1.16489941,
0.75207722,
-0.61902614
],
[
0.41739073,
-1.03758005,
-1.61951039
],
[
0.26245415,
0.79113881,
0.13550418
],
[
0.63907933,
0.34956989,
0.6979969
],
[
-0.45548472,
0.47797975,
-0.46974588
],
[
-0.61145321,
-0.13253888,
0.15759669
],
[
-0.25770943,
-0.65918483,
-0.7834306
],
[
-0.15683032,
-0.40175717,
-0.27417016
],
[
-0.19301039,
0.35154597,
0.33965401
],
[
-1.17956712,
0.69383406,
-1.33355431
],
[
-0.23725522,
1.03550322,
0.59816223
],
[
-1.11368436,
0.50225874,
0.74437936
],
[
0.52924119,
0.07890097,
0.7513767
],
[
0.27336415,
0.81649568,
-0.7135339
],
[
1.29393929,
0.68822248,
0.14261777
],
[
-0.02554787,
0.53998689,
-0.23098174
],
[
0.01685552,
0.97982386,
-1.08026943
],
[
-1.94962544,
-1.30250915,
0.07397688
],
[
-1.84624447,
0.83570172,
-1.14441843
],
[
-0.51476091,
-0.12023474,
-0.17385512
],
[
0.21426036,
0.39248855,
-0.09439104
],
[
0.59321924,
0.5407425,
0.09739398
],
[
-0.60561243,
-0.40499159,
-0.49340454
],
[
0.46705899,
0.26934286,
-0.64606932
],
[
-0.06744387,
-0.11282263,
-0.39638797
],
[
0.170281,
0.61408711,
-1.04243835
],
[
0.55506764,
0.38096619,
0.37686803
],
[
0.36794091,
-0.62334538,
0.80696017
],
[
-0.05826968,
-0.32214809,
-0.00762117
],
[
-0.35061635,
0.06894834,
0.16428968
],
[
-0.2970308,
-0.1085613,
-0.1816811
],
[
0.22553997,
0.28913249,
-1.46340261
],
[
-0.26229259,
0.34682551,
-0.39735916
],
[
0.00342834,
0.16218563,
0.15323112
],
[
-1.38145476,
-0.2119526,
0.7136328
],
[
0.35876975,
0.70955344,
-0.0098687
],
[
0.70036272,
-0.68429598,
0.77803728
],
[
-0.43640021,
0.43008451,
0.42633006
],
[
-0.8537037,
-0.37679337,
0.44064236
],
[
-0.80003438,
-1.1729909,
0.4067618
],
[
-0.81183657,
-0.5751324,
0.10692879
],
[
0.1315359,
1.39773008,
-0.69040267
],
[
-0.26913652,
-0.32646981,
0.51133571
],
[
-0.04382069,
0.0106935,
-0.72326219
],
[
0.18310063,
0.40008455,
-0.39481537
],
[
0.09327911,
-1.20858116,
0.12805882
],
[
0.95238077,
-0.42199047,
-0.87146
],
[
0.51895087,
-0.09392903,
1.46754924
],
[
-0.2133001,
-0.20195182,
-0.93837426
],
[
1.57327924,
1.08556736,
0.27821103
],
[
-0.27064234,
0.36091852,
-1.00212495
],
[
0.45065937,
0.2175503,
0.67962572
],
[
0.90135186,
0.51751715,
0.78144637
],
[
-0.80921683,
0.00566874,
-0.2565015
],
[
0.13391311,
0.62779347,
0.27520261
],
[
0.19406338,
0.18492327,
-0.28185716
],
[
-0.10228888,
-0.06582631,
0.23341403
],
[
0.60285654,
-0.78442834,
1.1463937
],
[
-1.0503896,
-0.41794334,
-0.43675885
],
[
0.36121202,
-1.41436654,
0.48143431
],
[
0.53054237,
0.37812592,
-0.48367952
],
[
0.81396806,
-0.06100156,
0.54201974
],
[
0.8126229,
-0.19066635,
0.55946172
],
[
-0.34312527,
-0.78315282,
-1.31406391
],
[
-0.64945235,
-0.27863956,
0.7418706
],
[
0.25433337,
0.62453574,
-0.04381873
],
[
0.80824865,
-0.74932439,
-0.39805527
],
[
-0.18537355,
1.30308555,
-0.56706785
],
[
0.49206249,
0.72861839,
0.50304559
],
[
0.08568366,
-0.47720674,
0.65665196
],
[
1.03712631,
-0.55549572,
-0.72267704
],
[
-0.16108296,
0.49322197,
0.48228881
],
[
-0.0872535,
-0.27042524,
0.07391711
],
[
0.78054262,
-0.75897008,
0.35997508
],
[
-0.49721226,
-0.09691981,
0.80572359
],
[
-0.5456266,
-1.60452291,
0.99848487
],
[
-0.60690104,
-0.02135109,
0.42790018
],
[
0.65790824,
-0.19779126,
0.74262814
],
[
0.93202086,
0.36744678,
0.92573395
],
[
0.03137498,
-0.07025727,
-0.07697804
],
[
-0.56460859,
0.25428948,
0.33956171
],
[
-0.18100384,
0.18569737,
0.66749441
],
[
-0.00619443,
-0.57253163,
-0.47156812
]
] |
[
[
0.04882521619304358,
0.0031083291475775855,
-0.00862120801207487
],
[
0.0031083291475775855,
0.03720153361134353,
0.004476036890626435
],
[
-0.00862120801207487,
0.004476036890626435,
0.034908453227880235
]
] | true
| null | null | null | null | null | 2.345856
| 1.072254
| null |
CO_8865276101486441255332889
|
886527610148644125533288946879487929593215821874852742344749015578604226047590378143959305839277056258681716795376219072292980936526980817469040745168403
|
12408250659499117534387230447834527261941228137017073363468088730703571567598592902740559760463038276242925885215085633102395713123465791264980204841012021
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26424889,
1.45189275,
8.38640717
],
[
0.97700996,
10.21589346,
6.41373189
],
[
1.98928961,
5.71000214,
3.8889635
],
[
2.31490477,
7.12180346,
0.89134054
],
[
11.28723667,
5.13885375,
10.21041596
],
[
9.2427011,
8.45328426,
4.73403098
],
[
7.60435125,
0.41669036,
8.46959451
],
[
5.8605482,
2.6638043,
6.44913492
],
[
9.57995057,
2.43333528,
0.03098485
],
[
9.76326316,
0.65530566,
5.38531408
],
[
1.32857421,
9.61806647,
9.74661427
],
[
5.76361992,
6.52819072,
4.34486033
],
[
4.49749612,
10.79696824,
6.00507452
],
[
5.73445811,
2.49595065,
10.2526182
],
[
5.19810651,
6.55668272,
9.76769664
],
[
10.93835583,
5.99453294,
6.99823079
],
[
7.13075448,
4.72065565,
1.23328045
],
[
4.11869564,
1.21673874,
3.04446736
],
[
8.45234209,
7.81320948,
8.41642968
],
[
10.16425065,
5.8051374,
2.13259869
],
[
2.51649283,
2.20449013,
6.0203429
],
[
4.66427527,
10.06674649,
0.02580419
],
[
0.84224325,
2.66044158,
3.19337471
],
[
9.38936441,
10.2876801,
11.16062531
],
[
3.04565867,
7.55793022,
6.59426352
],
[
2.20459482,
1.23652591,
0.15975154
],
[
2.80280634,
4.29735416,
8.57836942
],
[
3.46486135,
4.16620056,
0.44517364
],
[
7.34170517,
8.0003177,
0.58488978
],
[
7.57849007,
11.06602786,
2.38678624
],
[
3.45982661,
9.0528415,
3.26194467
],
[
8.7529203,
3.66434914,
4.83513963
],
[
0.98622383,
5.34810897,
8.38011269
],
[
7.45001534,
7.50936191,
4.77782944
],
[
6.01723747,
0.3411704,
6.92712268
],
[
10.58138648,
10.03500369,
5.47025751
],
[
3.53744899,
8.77753273,
1.23512184
],
[
0.21095035,
4.77355752,
3.22375774
],
[
10.42683973,
2.2092013,
4.33453956
],
[
3.55563892,
6.25697848,
8.07327253
],
[
9.59166431,
7.6594149,
6.60929512
],
[
8.02365952,
9.80824125,
8.23757017
],
[
1.17141056,
6.48625438,
5.80312935
],
[
8.60034942,
8.50836718,
10.42850846
],
[
9.38369578,
0.94930604,
7.46639266
],
[
1.77128854,
8.74578313,
7.77921777
],
[
3.79057518,
6.20270041,
11.2249937
],
[
2.87036309,
0.25020838,
6.66701726
],
[
9.88215185,
4.35911517,
0.47820903
],
[
1.99596634,
3.76305933,
4.64331912
],
[
1.9075179,
4.12797953,
10.44590034
],
[
3.76106181,
2.15089003,
10.58394911
],
[
8.97111918,
0.7070552,
1.19950116
],
[
5.45605025,
3.73742135,
0.64483194
],
[
8.70138319,
9.24039407,
1.5599284
],
[
11.24333828,
10.05822848,
11.09575479
],
[
2.79178665,
5.29798704,
2.08830898
],
[
1.62443071,
7.85663849,
10.52507023
],
[
6.75785431,
4.32982602,
5.50371367
],
[
10.04160044,
7.20547423,
3.60168573
],
[
8.51603762,
10.55430613,
4.00743661
],
[
0.8696696,
1.08486593,
10.13728507
],
[
2.85602656,
10.54935897,
10.43963295
],
[
10.03208667,
6.34699834,
9.05463667
],
[
9.93223571,
4.62777089,
6.04067582
],
[
8.32401657,
6.47087757,
1.37789027
],
[
6.33076252,
9.87538108,
1.26656678
],
[
5.95852695,
5.40961676,
2.74139303
],
[
5.09482303,
8.11600295,
3.4801397
],
[
2.27845137,
9.23577512,
5.09048936
],
[
9.02183762,
0.74428693,
9.94061596
],
[
6.66855966,
6.15048093,
11.11242192
],
[
4.48303803,
8.95919642,
6.55877552
],
[
0.13970673,
10.63769038,
8.32513979
],
[
4.57543596,
4.36587438,
9.59886707
],
[
2.01735574,
1.29127155,
3.92089799
],
[
1.64087736,
2.7173251,
7.89478848
],
[
0.34731589,
6.21440939,
0.63579107
],
[
3.533427,
0.04922214,
1.42452916
],
[
6.06049801,
1.14428694,
2.72709808
],
[
4.48534699,
1.62384146,
5.18293102
],
[
6.76042793,
6.81736879,
8.37657345
],
[
6.02934095,
0.48926655,
10.04218436
],
[
3.67929565,
6.40406064,
5.03161297
],
[
0.42272674,
0.92840506,
6.22768366
],
[
1.94869323,
7.60037854,
2.90082735
],
[
8.55692677,
4.44447972,
2.91715391
],
[
10.60024191,
3.15390743,
9.53130329
],
[
2.90560898,
2.70447036,
1.7175765
],
[
7.68025165,
3.03957186,
11.13766767
],
[
0.22213466,
2.1375812,
1.25778332
],
[
4.17496521,
10.74977024,
3.92055969
],
[
8.02283246,
1.90517812,
5.40711146
],
[
5.55635326,
8.45638074,
10.48849413
],
[
6.61581664,
2.47284823,
8.29994728
],
[
3.99748972,
3.38695992,
7.04025323
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_997"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1159441739291152604732848
|
11594417392911526047328483720200187520021488401034156708905073484602964846014097123614956710087101912573830229389486053568494869861618396923505788855597097
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.066181
|
[
[
-0.3018952,
0.96819918,
-0.91360057
],
[
0.02265424,
-0.36929152,
-0.2628035
],
[
-0.68112258,
-0.06937393,
-0.3501263
],
[
1.41758372,
-0.16285216,
-0.41246113
],
[
-0.41070526,
0.45751109,
0.13907414
],
[
0.28068235,
-0.05783237,
-0.21734357
],
[
-0.19007946,
0.47143122,
-0.88762286
],
[
-0.26997219,
-1.16023794,
-0.70216549
],
[
1.81371986,
-0.65062388,
0.4425882
],
[
-0.318435,
-0.73803914,
0.22861179
],
[
0.03975868,
-2.10725585,
0.33493693
],
[
0.81760404,
1.58094383,
-1.10192831
],
[
-0.30123484,
0.15263909,
-0.04470204
],
[
-0.86236901,
-1.07231004,
-1.25346072
],
[
-0.6613935,
-0.47441558,
0.15581523
],
[
0.67026434,
0.19996088,
-0.08345446
],
[
-0.59169957,
0.04383205,
0.12040832
],
[
-0.19457938,
0.69887504,
1.25244255
],
[
0.24158256,
-1.43960953,
0.51233915
],
[
0.73346833,
-0.34340386,
-0.44020508
],
[
-0.11393798,
-0.53467484,
0.11097395
],
[
-0.79661688,
-1.20463582,
0.95378733
],
[
0.86814576,
0.06146365,
-1.29213631
],
[
0.22412093,
0.00383184,
-0.9328489
],
[
0.4241278,
-0.85127819,
-0.22707092
],
[
0.52620042,
1.55245645,
-0.03064479
],
[
-0.4755221,
0.0473331,
-0.94482395
],
[
-0.540516,
0.95794091,
-0.39045119
],
[
0.24754814,
-0.98418715,
-1.5072488
],
[
0.08062363,
1.523308,
-0.47150107
],
[
0.75581053,
-0.77559184,
-0.65784605
],
[
-1.08652027,
-0.23751455,
-1.64463383
],
[
2.02805593,
0.08592796,
-0.44913139
],
[
-1.2357025,
0.09375428,
-0.31321762
],
[
1.0597708,
0.18470677,
0.99354682
],
[
-0.4854694,
-0.47817732,
-0.27021007
],
[
0.40850999,
0.88927589,
-1.14733798
],
[
0.32148003,
-0.02099161,
0.35950309
],
[
-0.77854221,
0.16786622,
0.70072955
],
[
0.00993732,
-0.31052375,
0.50902848
],
[
0.29806981,
1.30695783,
-0.57277183
],
[
-0.31876529,
0.49792384,
-0.1220251
],
[
-1.46339273,
-0.5045525,
0.13696378
],
[
-0.16998394,
0.0802774,
1.10811548
],
[
0.2846253,
-0.14965196,
0.95489182
],
[
-0.23471988,
0.50998708,
-0.06714328
],
[
-0.22510197,
-0.15909502,
0.65363647
],
[
0.18905358,
0.86054958,
0.26279756
],
[
-0.26403277,
-0.13773844,
1.00979888
],
[
-0.40692304,
-0.01633124,
-0.38249075
],
[
-0.14998202,
-0.05565259,
0.41328489
],
[
0.18447969,
0.16607334,
0.25040044
],
[
-0.11966977,
-1.52199101,
0.26572155
],
[
0.13724964,
-0.75730901,
-0.65476664
],
[
0.00238958,
0.9193268,
-0.37280685
],
[
-0.41902978,
0.70887769,
0.08549142
],
[
0.21781656,
-0.12893542,
-0.34499166
],
[
0.19692529,
0.69225588,
-0.00723907
],
[
-0.03448267,
-0.12901684,
0.56026872
],
[
-0.15168072,
0.91009791,
1.05211405
],
[
0.23279821,
-0.44188509,
0.31666233
],
[
0.08123007,
-0.49094665,
0.28456514
],
[
0.34726262,
-0.16894639,
0.95240464
],
[
-0.34149054,
0.02665112,
1.8714993
],
[
0.22714245,
0.26678464,
0.16178173
],
[
-0.80142824,
-0.28466297,
0.04505756
],
[
-0.44607413,
0.74655374,
0.48186044
],
[
0.05183465,
0.00435147,
-0.25612856
],
[
0.22911561,
-0.33650525,
0.49686251
],
[
-0.30254928,
0.8091801,
0.86378937
],
[
0.1891224,
0.08159723,
-0.40388396
],
[
-0.14809449,
0.53655157,
-0.74371717
],
[
0.6028621,
0.07302166,
-0.10445436
],
[
0.51085603,
0.41227719,
0.14602992
],
[
0.94089037,
-0.96386416,
0.67822412
],
[
-0.23557181,
0.03722875,
0.49745712
],
[
1.34656162,
-0.09523078,
0.01072942
],
[
-0.25547777,
-0.82385642,
0.15948963
],
[
-0.43553061,
-0.61577525,
-1.0947466
],
[
0.43588306,
0.0540017,
0.13862557
],
[
0.0542882,
-0.28161867,
-0.10004981
],
[
0.45750956,
0.67037641,
-0.03513064
],
[
-0.4837544,
0.89175318,
0.57078339
],
[
-0.05793554,
-0.14225349,
0.27801574
],
[
-0.60385662,
-0.49785196,
0.0564775
],
[
0.07505242,
0.02301678,
0.11782729
],
[
-0.0993733,
-0.22863071,
-0.13082422
],
[
-0.58698336,
0.07216076,
0.60363781
],
[
0.33666749,
-0.32353186,
-0.32621773
],
[
-1.30512717,
0.76831526,
0.30461446
],
[
-0.35097247,
-0.07634882,
-0.50562183
],
[
0.11144807,
0.47969619,
-0.14519066
],
[
0.07687357,
0.36396029,
0.02374935
],
[
0.47911281,
0.59021772,
-0.06931317
],
[
-0.21129214,
-0.20736312,
0.50813489
],
[
-0.34078132,
-0.09913323,
0.08551841
]
] |
[
[
0.03665313608850283,
-0.0016882717516183597,
-0.00233413111354271
],
[
-0.0016882717516183597,
0.031628104318921796,
0.004260742705502347
],
[
-0.00233413111354271,
0.004260742705502347,
0.03497151058291114
]
] | true
| null | null | null | null | null | 2.134078
| 0.972115
| null |
CO_7268011059663248918679518
|
7268011059663248918679518319568650386689420367895356320247814310848567295130108728802183136039062404306293135848812928215848401379342479960200875558999838
|
7768715279492214872618045302741723112144225382884962775612745263211610148862845080762269684400517185233344993726177440036212557013422578900922064127306498
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20965281,
1.42727873,
8.43024369
],
[
0.98405944,
10.33072209,
6.39427599
],
[
2.1113491,
5.64039224,
4.05623798
],
[
2.17776406,
7.10011892,
1.00206561
],
[
11.1267274,
5.0344048,
10.14507674
],
[
9.22993349,
8.49937865,
4.75262402
],
[
7.57749398,
0.38652327,
8.16632667
],
[
5.83781126,
2.81542723,
6.41781732
],
[
9.64918682,
2.33915397,
0.0463365
],
[
9.68708349,
0.76684373,
5.29025813
],
[
1.35587582,
10.11946561,
9.6802827
],
[
5.95737824,
6.37824139,
4.56035531
],
[
4.53934091,
10.82492493,
5.92967511
],
[
6.14219665,
2.75212891,
10.22754715
],
[
5.21629565,
6.46126456,
9.61016546
],
[
10.89965782,
5.94426236,
6.98815973
],
[
7.39754774,
4.88428168,
1.30898213
],
[
3.92051267,
0.99965468,
2.95351656
],
[
8.36219682,
7.94401629,
8.22551043
],
[
10.25392155,
5.93965996,
2.07354046
],
[
2.42127464,
2.168298,
5.95848718
],
[
4.16024575,
9.61193367,
0.09876038
],
[
0.67130514,
2.72745712,
3.1711944
],
[
9.44763478,
10.32548659,
11.28654874
],
[
2.79553718,
7.70604213,
6.82170121
],
[
2.65688206,
1.18235038,
11.26024412
],
[
2.80533033,
4.32258893,
8.62223846
],
[
3.67012653,
4.17417022,
0.57756035
],
[
7.24844597,
8.07789646,
0.46774075
],
[
7.39657362,
10.79875434,
2.3567721
],
[
3.4848656,
8.54499834,
3.78170471
],
[
8.69530625,
3.81292442,
4.85607676
],
[
0.81048392,
5.24265725,
8.43551125
],
[
7.7541355,
7.26918188,
5.06904502
],
[
5.99774158,
0.58274487,
6.77791147
],
[
10.57740244,
10.18429557,
5.38407928
],
[
3.55384988,
8.46594923,
1.78913972
],
[
0.33214891,
4.76660378,
3.04077891
],
[
10.3517835,
2.27018635,
4.13627876
],
[
3.5940623,
6.32420509,
8.10844025
],
[
9.73440317,
7.5801622,
6.62402807
],
[
7.94870151,
9.79202198,
7.71977298
],
[
1.43177747,
6.39162431,
5.97692365
],
[
8.42558328,
8.76867166,
10.16854806
],
[
9.31434839,
1.11811556,
7.24240154
],
[
1.72708936,
8.88072149,
7.97550927
],
[
3.56639611,
6.14802105,
11.11122223
],
[
2.77528402,
0.0328344,
6.58850392
],
[
9.85362642,
4.502417,
0.28220088
],
[
1.99974192,
3.74805039,
4.83712299
],
[
2.06412866,
3.91985794,
10.44843748
],
[
4.21547289,
2.12940387,
10.6125117
],
[
8.7007041,
0.66258127,
1.19896494
],
[
5.61082925,
3.8947214,
0.86371932
],
[
8.61610509,
9.24256809,
1.51733416
],
[
11.25970325,
9.70636559,
11.03749416
],
[
2.91802198,
5.2473223,
2.15696142
],
[
2.36890073,
8.60998408,
10.88295523
],
[
6.70694078,
4.39674277,
5.37978084
],
[
10.12822177,
7.35232697,
3.43203375
],
[
8.36019376,
10.52964805,
4.11868091
],
[
1.08670336,
0.88323028,
10.00241447
],
[
3.2472823,
10.88803778,
10.03043913
],
[
9.89345942,
6.22698882,
8.70657439
],
[
9.94962861,
4.46194331,
6.15516932
],
[
8.55826785,
6.67643347,
1.26367457
],
[
6.14395873,
9.63195842,
1.09806293
],
[
6.31777829,
5.57926716,
2.86006113
],
[
5.44949996,
8.17028453,
3.75892937
],
[
1.99642021,
8.89985631,
5.22543406
],
[
9.56848892,
0.65824545,
10.05188869
],
[
6.59289741,
6.12100291,
11.21481364
],
[
4.34779616,
8.95576934,
6.49287458
],
[
0.0186455,
10.66900832,
8.18574359
],
[
4.68799403,
4.44546244,
9.55303756
],
[
2.00770444,
1.33262452,
3.88348679
],
[
1.42749207,
2.74390581,
7.7766821
],
[
0.31957911,
6.46431833,
0.39789327
],
[
3.46669549,
11.26155869,
1.33057331
],
[
5.86398943,
0.72328353,
2.62381144
],
[
4.39074286,
1.75790812,
5.06919139
],
[
6.73932687,
6.83262629,
8.32833223
],
[
6.70614012,
0.72474504,
9.84805069
],
[
3.81316891,
6.55150772,
4.83184477
],
[
0.44411682,
1.07826534,
6.19758524
],
[
1.71540984,
7.34661891,
3.02863771
],
[
8.84970129,
4.56413938,
2.94729471
],
[
10.66732928,
3.05781573,
9.61245211
],
[
2.8751334,
2.48704336,
1.65789242
],
[
7.83711438,
3.06148412,
11.25181754
],
[
11.23585738,
2.20518611,
1.41643306
],
[
3.94907832,
10.52431421,
4.02532971
],
[
7.95604895,
2.00754141,
5.22789054
],
[
5.29462533,
8.27260975,
10.45917699
],
[
6.73218178,
2.82148208,
8.18472507
],
[
3.97498957,
3.33745919,
7.08428383
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2019"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1160413168265993910445557
|
11604131682659939104455578749927818502668071460499341817595796943010332578711566996248443164678699702112044531528341820127508314428317204840808076833498621
| 2025-04-16T18:11:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.447515
|
[
[
1.44440371,
-0.4312698,
-0.3684953
],
[
-0.07917904,
-0.34535776,
-0.59066549
],
[
0.60236894,
-0.534343,
0.56504063
],
[
-0.78302487,
0.69763656,
-0.201527
],
[
-0.10614935,
-0.02663669,
-0.12625731
],
[
0.37090263,
0.24840449,
-0.58813491
],
[
0.56184183,
0.2757814,
-0.04863655
],
[
-0.32860877,
0.29392188,
-1.03598802
],
[
-0.84023311,
0.41943975,
-1.59735245
],
[
-0.58219834,
0.04937726,
0.38741511
],
[
0.21454834,
0.01561928,
-1.93264548
],
[
-1.30317866,
-2.00282757,
0.03210292
],
[
-0.44721901,
1.56464659,
0.93648176
],
[
0.55637153,
-0.75561503,
-0.18816908
],
[
0.41029405,
0.35476202,
0.25946974
],
[
0.28196288,
-1.58813362,
0.09018616
],
[
0.85259396,
-0.13586471,
-0.56371207
],
[
1.06917068,
0.13632012,
-0.57478275
],
[
0.1337701,
0.71894421,
-0.4134666
],
[
-0.75000526,
0.8369622,
-0.27462808
],
[
0.74209482,
-0.11682291,
-0.87161958
],
[
-0.20683596,
0.15191245,
0.23240041
],
[
-0.05776338,
0.83144649,
0.97732261
],
[
-0.40629442,
-0.74935602,
1.43572835
],
[
0.07483947,
-0.13344747,
-0.3566222
],
[
0.62995579,
0.61503471,
-1.03098574
],
[
-0.2618859,
-0.64046349,
-0.65277602
],
[
-0.06366181,
-0.40909628,
-0.38947153
],
[
1.06961324,
-1.47369969,
0.03910685
],
[
-0.65850977,
-0.21414166,
-0.57848796
],
[
0.52624813,
0.25886935,
-0.27384196
],
[
-0.45099314,
-1.47625157,
-0.12258823
],
[
0.16784416,
0.49078039,
-0.61987255
],
[
0.21393211,
0.44574549,
0.60523199
],
[
0.47688959,
0.24036966,
-0.0776639
],
[
-0.47042941,
-0.55940128,
-0.03531819
],
[
0.56302665,
-0.25818281,
1.32367741
],
[
1.13335426,
-0.79934926,
1.09729615
],
[
-0.06770491,
-0.14426081,
0.19415684
],
[
0.07964386,
-0.24677085,
0.02538142
],
[
-0.33859688,
0.14594122,
-0.39751985
],
[
-0.20085554,
-0.81130861,
0.07475204
],
[
0.02634553,
0.7406539,
-0.12335751
],
[
-0.38925492,
-0.5635287,
-0.02131676
],
[
0.13127557,
-0.21771871,
0.19525117
],
[
0.10023658,
-0.43327457,
0.25777724
],
[
0.8855109,
0.58442247,
-0.74788562
],
[
0.04674888,
-0.41091366,
-0.55942846
],
[
0.64153992,
-0.6936754,
-0.96038553
],
[
-0.71952433,
0.02256125,
-0.71488462
],
[
0.55809033,
0.34395676,
0.59992624
],
[
0.14621854,
0.44460708,
0.44414576
],
[
0.27267647,
-0.47982744,
-0.36648201
],
[
-0.45058768,
-0.14977607,
-0.00243742
],
[
0.3194841,
-0.11013488,
-0.53439706
],
[
-0.45682953,
0.43775503,
0.39801013
],
[
0.38497361,
-0.37971024,
1.07215674
],
[
0.08674177,
0.09815878,
-0.44841125
],
[
0.77674361,
0.23931777,
-0.01960476
],
[
-0.00000287,
0.60367427,
0.80336544
],
[
0.89444013,
-0.10062213,
1.19089731
],
[
-0.39237113,
-0.98944536,
0.869215
],
[
0.07089608,
-0.35751288,
0.55616164
],
[
-0.61377856,
0.57579944,
-0.17931847
],
[
-0.36282043,
0.96980607,
-0.04310858
],
[
-0.66191079,
0.49696591,
-0.39408157
],
[
-0.56134924,
-0.27001944,
-0.5194822
],
[
0.09961905,
0.43472851,
1.02583413
],
[
-0.34264782,
1.75919687,
-0.77164715
],
[
0.08207609,
0.53029237,
0.27257154
],
[
0.27964135,
-0.00419258,
0.36339956
],
[
0.40686599,
-0.17701275,
0.59952248
],
[
-0.25341798,
-1.37578684,
0.25593541
],
[
-0.93325944,
0.63699067,
0.99897488
],
[
-0.56682549,
0.8815047,
-0.45658232
],
[
-0.7515495,
0.15929359,
-0.63239853
],
[
-0.75336391,
0.45644158,
-0.46008137
],
[
-0.88555902,
-0.59610267,
0.04726248
],
[
0.16030039,
-0.3583638,
-0.4739975
],
[
-0.37317905,
0.15365455,
0.33927365
],
[
-0.01002444,
-0.26638379,
0.0455267
],
[
-0.00775795,
0.07818765,
-0.10115263
],
[
-0.33148272,
-0.74192824,
0.53689426
],
[
-0.70903938,
0.34505492,
-0.15596157
],
[
0.05994265,
-0.22580373,
0.79391742
],
[
1.07137101,
0.19419567,
-0.58695528
],
[
-0.23773211,
-0.13509362,
0.9906654
],
[
-1.40988778,
1.64198742,
1.70329451
],
[
-0.48695078,
-0.67500513,
0.81032514
],
[
0.42642729,
0.33101713,
0.34141651
],
[
0.5870393,
-0.61097454,
-0.60491939
],
[
-0.3121867,
-0.39753657,
0.149825
],
[
0.52441084,
0.90900076,
-0.61275783
],
[
-0.78012854,
1.38392727,
0.52022048
],
[
-0.04571828,
0.24386113,
0.46142359
],
[
0.90339149,
0.11495261,
-0.4404115
]
] |
[
[
0.04641150012716501,
-0.003131625630322018,
-0.0016645989620472188
],
[
-0.003131625630322018,
0.033361450726519054,
0.008970776881529691
],
[
-0.0016645989620472188,
0.008970776881529691,
0.028482600849096103
]
] | true
| null | null | null | null | null | 2.754109
| 0.979605
| null |
CO_1060034632737485337307879
|
10600346327374853373078793115594502452223270184408850219594377228471118022276705601799713485309338456841217292678488556967396598411026159796264079633601799
|
9833869326610061759477156483192903703025178529980782565344462666487649495570922804099737171841131206683415051457720558450585432190970633104652924736446861
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05703435,
1.38038889,
8.38061686
],
[
1.14667203,
10.38828822,
6.36747435
],
[
1.85649153,
5.61849392,
4.05578729
],
[
2.27957198,
7.03619329,
0.97313662
],
[
0.0014094,
4.93740039,
10.24493212
],
[
9.33469887,
8.49374877,
4.78757818
],
[
7.560489,
0.45136592,
8.20590306
],
[
5.89576769,
2.61685419,
6.36473803
],
[
9.73646288,
2.41974492,
0.14445302
],
[
9.76447067,
0.76544736,
5.20941204
],
[
1.43512218,
9.97532211,
9.75327514
],
[
6.01140026,
6.46972287,
4.36416034
],
[
4.61059484,
10.72120345,
5.83271387
],
[
6.0150571,
2.6726614,
10.22301692
],
[
5.17334362,
6.40383348,
9.60793841
],
[
10.93160987,
6.00248334,
7.11742243
],
[
7.21285895,
4.88980279,
1.2483841
],
[
3.90265129,
1.01652665,
3.07966012
],
[
8.44877929,
7.89988735,
8.44954415
],
[
10.20844077,
5.87274185,
2.02756616
],
[
2.41188448,
2.14215913,
6.14512171
],
[
4.14509893,
9.6926898,
0.15581271
],
[
0.85434673,
2.63035403,
3.08770943
],
[
9.40596662,
10.44684104,
10.95200295
],
[
2.96104799,
7.59728614,
6.76390429
],
[
2.41570514,
1.29842944,
0.02466602
],
[
2.8753584,
4.12412997,
8.74527455
],
[
3.63333812,
4.16885757,
0.63261903
],
[
7.08714251,
8.2704304,
0.50564501
],
[
7.48207571,
11.17193107,
2.261962
],
[
3.38020683,
8.44050169,
3.67876328
],
[
8.50612404,
4.03583391,
4.85101256
],
[
1.04763227,
5.12028858,
8.49463803
],
[
7.69405217,
7.39784015,
4.71528239
],
[
6.04593353,
0.39782371,
6.80424758
],
[
10.6885169,
10.22144573,
5.2691505
],
[
3.26996871,
8.70355495,
1.65330407
],
[
0.28103654,
4.74797562,
2.96557573
],
[
10.4418276,
2.19475635,
4.01391723
],
[
3.63130254,
6.28933636,
8.17164227
],
[
9.78475997,
7.66018305,
6.71419226
],
[
8.10701375,
9.83891635,
7.90556515
],
[
1.27765422,
6.28686584,
6.00469306
],
[
8.36788663,
8.79701265,
10.28277203
],
[
9.31841049,
1.11587786,
7.17091627
],
[
1.92035836,
8.94328871,
7.8521087
],
[
3.45916451,
5.98979923,
11.06229647
],
[
2.91597473,
0.12783688,
6.66068336
],
[
9.91182417,
4.49731972,
0.4729247
],
[
2.08708709,
3.72620815,
4.85347821
],
[
1.91217434,
3.80487953,
10.58411634
],
[
3.98117358,
2.16895205,
10.54320045
],
[
8.85490291,
0.81628431,
1.08895171
],
[
5.56056717,
3.71451096,
0.75462073
],
[
8.48824748,
9.59962286,
1.31720648
],
[
11.12497925,
9.6029661,
10.7969372
],
[
2.83249916,
5.35718156,
2.07317259
],
[
2.4416446,
8.53615336,
10.77560943
],
[
6.56571385,
4.45167375,
5.47872918
],
[
10.16336671,
7.31824269,
3.50196654
],
[
8.34794696,
10.66732792,
3.97386511
],
[
0.96722928,
0.81349656,
10.04247077
],
[
3.19757027,
10.95405722,
10.19111109
],
[
10.12932776,
6.18920918,
9.01986492
],
[
9.96028995,
4.54397198,
6.14222395
],
[
8.41461118,
6.69322364,
1.3787009
],
[
6.02725801,
9.880679,
1.23874322
],
[
6.10168953,
5.30190332,
2.7754713
],
[
5.23908866,
7.77681001,
3.2777256
],
[
2.12131401,
8.91828858,
5.24674608
],
[
9.40826267,
0.71730663,
9.71755522
],
[
6.46418702,
6.19278049,
11.18646439
],
[
4.5711254,
8.9001315,
6.40019443
],
[
0.27631574,
10.67400443,
8.09533117
],
[
4.90710087,
4.32842976,
9.57812436
],
[
2.08005121,
1.24930145,
4.05500521
],
[
1.72790441,
2.47494249,
8.04420124
],
[
0.45933411,
6.37594228,
0.43893831
],
[
3.20343422,
0.04082762,
1.41053331
],
[
5.89300929,
1.00191832,
2.53149576
],
[
4.47969989,
1.69487117,
5.0591772
],
[
6.80873136,
6.90945017,
8.43337405
],
[
6.6438319,
0.76989297,
9.90760878
],
[
3.76637526,
6.56322543,
4.93863327
],
[
0.40797668,
1.15113656,
6.164304
],
[
1.62268675,
7.3747324,
3.09781573
],
[
8.77877853,
4.52329702,
2.86022246
],
[
10.80187949,
2.95040229,
9.6193475
],
[
2.83256182,
2.6133793,
1.74406726
],
[
7.78147201,
3.14763799,
11.16346257
],
[
0.01263098,
2.24005257,
1.35774916
],
[
4.16565516,
10.45634268,
3.89192187
],
[
7.86522481,
2.1628793,
5.30928996
],
[
5.38831517,
8.28209859,
10.51354275
],
[
6.740492,
2.57148874,
8.13385493
],
[
3.93351095,
3.20486877,
7.17835616
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2718"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1157883282009757308843235
|
11578832820097573088432353691725128776397772169718698996515804297898896219757808488532054119570393814101053853212217887192995796691456043481980307180617717
| 2025-04-16T18:44:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.26791
|
[
[
-0.12320488,
-0.71118751,
0.06607166
],
[
-0.2345313,
-0.39736095,
0.65767618
],
[
1.21064415,
1.53373159,
-0.21203106
],
[
-0.37957402,
2.46865743,
1.17546682
],
[
1.43993123,
-0.73672549,
0.40893495
],
[
0.39014098,
-0.02020907,
-1.2812972
],
[
-0.94397587,
-0.74615721,
-0.53093711
],
[
0.37930098,
0.0476605,
0.93234372
],
[
1.38757548,
-1.04120911,
1.11159961
],
[
-0.94460951,
-1.47457849,
0.86786878
],
[
-0.22058933,
0.5161092,
-1.0228906
],
[
-0.34172479,
0.66615314,
-0.96676191
],
[
0.62874129,
-1.46215277,
-0.60713411
],
[
-1.66339761,
-0.11289899,
-0.60218227
],
[
-0.23559514,
0.16848199,
-1.16897998
],
[
-0.13991448,
-0.73975882,
-0.15222752
],
[
-1.39264782,
-0.03781429,
0.10154008
],
[
1.28594096,
-2.28619408,
-0.5759551
],
[
0.65972777,
0.47792513,
1.25481884
],
[
-0.39426849,
1.72839941,
0.26794422
],
[
-0.26374004,
0.65921108,
0.74890624
],
[
-1.11275984,
0.21353354,
0.25233862
],
[
-0.70330967,
0.54382825,
0.04407203
],
[
0.9937458,
0.66818126,
0.42076025
],
[
-0.53162203,
-0.4493728,
-0.51475309
],
[
-0.27704189,
0.32996477,
1.23279516
],
[
-1.1138282,
1.01982216,
0.36532897
],
[
1.75674096,
-0.11615515,
0.57262926
],
[
0.00771218,
-0.87446614,
-0.14977602
],
[
0.05521761,
-0.2282534,
-0.3173266
],
[
0.44428795,
-0.24913302,
0.97327549
],
[
-0.78052397,
0.00613557,
-0.88113208
],
[
0.54454346,
-0.09176287,
-0.01636347
],
[
-0.42527649,
-0.6989579,
-0.06048478
],
[
-0.07436311,
0.55581077,
0.09396058
],
[
0.90624501,
1.95015603,
0.3124831
],
[
0.55168324,
-0.50275601,
-0.71607518
],
[
-0.22882053,
-0.43338313,
0.30851053
],
[
-0.0237513,
1.26737658,
-1.34686264
],
[
0.82160434,
-0.08395255,
0.68326618
],
[
0.30622905,
-0.16754477,
-0.44763462
],
[
-0.41137967,
1.0461126,
0.45991305
],
[
-0.95986743,
-0.17713835,
0.88002476
],
[
0.16757839,
0.43746667,
0.12398559
],
[
1.48145401,
0.7067318,
-0.88959231
],
[
0.5832182,
0.54432188,
-0.06237897
],
[
0.26728882,
-0.44446995,
0.26952437
],
[
-0.29802882,
1.06227111,
0.04015466
],
[
-0.1759936,
0.19701537,
0.20392305
],
[
-0.21769166,
-1.62715043,
-0.14168657
],
[
0.05293211,
0.00180288,
0.66563047
],
[
0.52764963,
-0.40830548,
-0.44146427
],
[
-0.18058172,
0.10766514,
0.06877001
],
[
0.07248179,
0.59231384,
-0.27614141
],
[
0.32210141,
0.06135069,
-0.56638977
],
[
-1.08864146,
-0.26667417,
0.87091637
],
[
0.54234243,
-0.80599201,
-2.02323975
],
[
0.46948271,
-1.05396245,
0.55663475
],
[
-0.94013226,
0.20849481,
-0.06803965
],
[
-0.63871847,
0.02725651,
0.06103588
],
[
0.74391372,
0.4545601,
0.91815626
],
[
0.61585345,
-0.19457519,
0.30346715
],
[
0.43662635,
0.13062788,
-0.0863858
],
[
-2.10935393,
1.3998547,
-0.71690678
],
[
0.99668966,
0.13683043,
-0.04161623
],
[
-0.13279793,
-0.34205916,
-0.30633528
],
[
0.15986235,
-0.12557784,
-0.16381634
],
[
0.94486642,
0.21974733,
0.81046731
],
[
-1.29633194,
-0.31481935,
-0.63349748
],
[
-0.24165154,
0.16554234,
-0.02228149
],
[
0.68303962,
-0.31399729,
-1.0337102
],
[
0.54169588,
-0.14266844,
0.87029452
],
[
0.04733962,
0.0908646,
0.32545456
],
[
0.72241896,
-0.02172288,
-0.41344307
],
[
-0.0175324,
-0.56972977,
-0.06808924
],
[
-0.44973848,
0.05205622,
0.92163962
],
[
-0.26588385,
-0.36179082,
0.05733523
],
[
-0.70651366,
-0.83964959,
0.17097253
],
[
0.15246283,
0.76166655,
-0.61054921
],
[
-0.51520421,
0.60104248,
0.29547359
],
[
0.14685522,
-0.19220143,
-0.27257121
],
[
-1.07013576,
-0.93557437,
0.30495729
],
[
-1.30094562,
-0.04503214,
-0.64067084
],
[
0.13775209,
-0.42777964,
0.25084451
],
[
0.24861763,
-0.82356835,
0.04640323
],
[
0.16957993,
0.0941002,
0.1740515
],
[
0.13517514,
-0.37695026,
0.08431083
],
[
0.07355438,
-0.34567845,
-0.09224305
],
[
-0.36095678,
0.6892288,
-0.60828968
],
[
-0.98437619,
0.43163685,
0.40082169
],
[
0.00520041,
-0.42335133,
0.33188934
],
[
0.17001075,
0.318709,
-0.74986598
],
[
0.33611158,
0.70007946,
-0.54211709
],
[
0.3368017,
0.76601358,
0.51673
],
[
0.07357902,
-0.47101811,
0.30656264
],
[
0.75878344,
-1.00363436,
-1.01718329
]
] |
[
[
0.008364597907631634,
-0.0032000169915349197,
0.002983198130561562
],
[
-0.0032000169915349197,
0.01562636189104976,
0.009704827862383948
],
[
0.002983198130561562,
0.009704827862383948,
0.02628668500915377
]
] | true
| null | null | null | null | null | 2.760447
| 1.083924
| null |
CO_8133893829587230631930818
|
8133893829587230631930818575261136706910403660765376819478083953575630199169386394517982056990590411783960371856172940747151769608236640918398101715697983
|
6502461074859544925777945323637557606961011807500962410657366055536271771839952050286778450333341756869272083374784550214410656851099477112378913484194982
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.22437995,
1.69695026,
8.98043491
],
[
0.95903291,
10.47907508,
6.30868134
],
[
1.83229602,
5.68548272,
4.15218511
],
[
2.24423069,
6.89735077,
0.99512864
],
[
10.82166541,
5.44178442,
10.29005874
],
[
9.07646838,
8.53787352,
5.00111088
],
[
7.55061994,
0.16861374,
7.83177182
],
[
5.90156219,
2.48693924,
6.09450003
],
[
9.65764059,
2.59127591,
0.23049995
],
[
9.65029564,
0.61332208,
5.23321962
],
[
1.4482657,
9.87451312,
9.71522043
],
[
5.89907728,
6.43991074,
4.6496887
],
[
4.43168582,
10.37231695,
5.98655603
],
[
6.34145626,
2.94450639,
9.96097663
],
[
5.23596465,
6.40877396,
9.53766687
],
[
10.99189237,
6.05719941,
7.16493188
],
[
7.29632919,
5.07435518,
1.27729791
],
[
3.94176317,
1.08347874,
2.95407726
],
[
8.22708864,
7.80229199,
8.02794968
],
[
10.10649996,
5.96123074,
2.28544635
],
[
2.50465628,
2.09871019,
5.81716814
],
[
4.22330218,
9.47698761,
0.26323759
],
[
0.49944015,
2.80094976,
3.43050369
],
[
9.22637341,
10.53880527,
10.85933674
],
[
2.7764666,
7.68680364,
7.02154384
],
[
3.26832332,
1.08456355,
10.95885665
],
[
3.03344847,
4.10787173,
8.48367204
],
[
3.56634399,
4.12727641,
0.6741126
],
[
7.22755394,
8.18073231,
0.29271153
],
[
7.45974709,
10.98085694,
2.23944418
],
[
3.41088657,
8.54167379,
3.72884272
],
[
8.64575713,
3.83930336,
5.0055976
],
[
0.85524833,
5.34398241,
8.69950056
],
[
7.58516488,
7.2692076,
5.24423681
],
[
5.87415805,
0.26547835,
6.57476423
],
[
10.51806222,
9.91329576,
5.43500074
],
[
3.71375516,
8.24734259,
1.79929553
],
[
0.1739034,
4.86650131,
3.22208844
],
[
10.10793394,
2.39983199,
4.49382965
],
[
3.4808086,
6.09143708,
8.03652661
],
[
9.83501763,
7.64975748,
6.74262751
],
[
7.95131331,
9.50112714,
7.08098999
],
[
1.28729,
6.49162074,
5.94558112
],
[
8.2701483,
8.55192386,
9.94554635
],
[
9.25867328,
0.67209537,
7.18252351
],
[
1.34184768,
8.59771259,
8.0670858
],
[
3.37078642,
5.93133682,
10.95962037
],
[
2.82352321,
0.11440626,
6.51934834
],
[
9.59190087,
4.8239883,
0.5667855
],
[
1.79347634,
3.87518654,
4.99920366
],
[
2.81544388,
3.17662499,
10.27059944
],
[
5.09761962,
1.60147919,
10.49998943
],
[
8.74389382,
0.77055076,
1.14243523
],
[
5.53090686,
3.9438929,
0.78351845
],
[
8.53823165,
9.50925485,
1.13588494
],
[
10.99548407,
9.80914093,
10.36589502
],
[
2.71932227,
5.15931763,
2.29069952
],
[
2.20767872,
8.64697608,
11.09022461
],
[
6.69538611,
4.32700337,
5.44194598
],
[
10.0780109,
7.41047249,
3.6878404
],
[
8.3753536,
10.46550001,
3.96930792
],
[
1.35827043,
0.82283788,
10.26159812
],
[
3.43243515,
10.61187442,
10.02773159
],
[
9.83999459,
6.24987848,
8.89900738
],
[
9.67208985,
4.74719275,
6.37300238
],
[
8.26347258,
6.89556682,
1.51845896
],
[
6.07015248,
9.69942907,
1.17950632
],
[
5.96894617,
5.86636921,
2.75715516
],
[
5.32524639,
8.56444279,
4.70989485
],
[
2.28934258,
9.03820112,
5.46951916
],
[
10.00988223,
1.10913734,
10.29790899
],
[
6.70800429,
6.11273653,
10.89961307
],
[
4.26202817,
8.92609328,
7.31108706
],
[
0.38836818,
11.15516594,
8.11085753
],
[
5.07098645,
4.3796782,
9.33360466
],
[
2.09973416,
1.6462001,
3.62208323
],
[
1.59580977,
2.70136403,
7.72061793
],
[
0.32636166,
6.53533524,
0.53853787
],
[
3.49612423,
11.08857446,
1.31462878
],
[
5.95430476,
0.79690953,
2.66886011
],
[
4.36722543,
1.97736719,
4.85621894
],
[
6.54825637,
6.90168976,
8.09850582
],
[
7.81055701,
11.25373382,
9.71781727
],
[
3.7078408,
6.62230269,
4.73028826
],
[
0.43659015,
0.99086204,
5.55293287
],
[
1.68007682,
7.41314604,
3.01322125
],
[
8.62922437,
4.69467382,
3.1106742
],
[
10.81523363,
3.43964064,
10.00706683
],
[
3.38621682,
2.25749578,
1.41499874
],
[
7.8796266,
3.27820654,
11.11716481
],
[
11.14226328,
2.64745916,
1.62727341
],
[
3.7428925,
10.57922911,
4.03883941
],
[
7.77673105,
1.91143747,
5.40945849
],
[
5.27836709,
8.16058859,
10.46998504
],
[
6.75230363,
2.31922155,
8.03761708
],
[
3.99403285,
3.23855017,
7.02193505
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4465"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158116464461173807270680
|
11581164644611738072706803175955247371248570925780660446175024310047727789406045321754662931437678403672428247610471286510008557182655103232826511357495320
| 2025-04-17T18:37:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.443735
|
[
[
1.49315745,
-0.22888596,
0.1049131
],
[
-0.38298926,
-0.27151379,
1.14139472
],
[
-0.3324005,
-0.5729607,
1.69266321
],
[
-1.33179124,
0.33308732,
-0.14840302
],
[
1.69332451,
-1.1540772,
-0.81780793
],
[
0.47108993,
-0.77324722,
-0.15782703
],
[
0.57910132,
1.51553294,
-0.80583147
],
[
0.62759551,
0.19404993,
0.60104263
],
[
0.16688378,
-0.64350824,
0.36401481
],
[
0.28332666,
0.77918411,
-0.44085674
],
[
-0.53214786,
-1.03237242,
0.69644851
],
[
-1.109373,
-1.01457411,
0.4330408
],
[
-0.90759597,
-0.64320612,
0.80326801
],
[
0.10722329,
-1.52856162,
-0.12074783
],
[
-1.12100473,
0.05367386,
-1.00069553
],
[
1.27840521,
-0.07993648,
0.40155024
],
[
-0.70094362,
0.57801938,
0.74126719
],
[
0.68021913,
0.04797821,
-0.81270552
],
[
0.17876925,
0.14495174,
-0.27131714
],
[
-0.61208191,
-0.16069863,
1.21061505
],
[
1.01368159,
-0.05381933,
0.2514536
],
[
-1.37204534,
0.82543762,
-0.87312997
],
[
-0.41472037,
0.75752346,
-0.9844121
],
[
1.06739848,
0.18090497,
0.31098134
],
[
-1.42857463,
0.13494288,
-0.38301602
],
[
1.37487552,
-0.93480648,
0.45183178
],
[
-1.21486632,
0.34060721,
0.64472136
],
[
1.77619844,
0.70109747,
-0.2348429
],
[
1.75632671,
1.12406959,
-0.44712043
],
[
-0.19890495,
-0.76416961,
-0.99911526
],
[
0.17924199,
0.78993979,
0.37359914
],
[
-0.49259769,
0.00974039,
-0.0254381
],
[
-0.28567435,
0.29669035,
0.28771698
],
[
1.62345029,
1.21526638,
-0.0745132
],
[
0.62300237,
0.11272895,
-0.13107168
],
[
-0.38649916,
0.70529806,
0.0179615
],
[
-0.08111483,
-0.61733403,
0.56701539
],
[
-0.31953811,
-0.05624948,
0.28092447
],
[
0.3100747,
0.22843575,
0.25592079
],
[
0.3388624,
-0.75179772,
0.36604303
],
[
0.01836321,
0.42047878,
0.18555129
],
[
-0.14713627,
-0.11490727,
-0.36742041
],
[
-0.47824578,
-0.34363621,
-0.09736293
],
[
-0.05481057,
-0.27397776,
0.82162765
],
[
-0.39738331,
-0.59703818,
0.60768489
],
[
-0.5488317,
-0.06656194,
-0.30078
],
[
0.21632052,
-0.76415222,
-0.012502
],
[
-0.20827114,
0.15891042,
0.28619265
],
[
-1.00460632,
-0.26423965,
0.79182847
],
[
-0.22032242,
-1.55909518,
0.52619671
],
[
-0.20529229,
0.70205405,
-0.4162663
],
[
0.11727575,
0.63220865,
-0.06602596
],
[
-0.29552562,
-0.12096918,
0.40444493
],
[
-0.50982728,
-0.50718752,
0.65168845
],
[
-0.4071085,
-0.13798334,
0.09802221
],
[
-0.79171207,
0.03644088,
-0.6503148
],
[
0.38851777,
-0.04806571,
-0.33570418
],
[
0.42747258,
1.21673153,
-0.48982253
],
[
-0.35370021,
-0.40012702,
0.15641913
],
[
-0.94402558,
0.71790517,
0.5187464
],
[
0.11689118,
-0.58677227,
0.26660523
],
[
-0.15587028,
0.12783056,
-0.56758589
],
[
0.83188437,
-0.06020753,
0.33410437
],
[
-0.58152179,
0.616662,
0.11007766
],
[
0.10307642,
-0.91861824,
-1.25693161
],
[
0.09133334,
-0.86978417,
-0.41318879
],
[
0.0351303,
0.08501984,
0.43262727
],
[
-0.28304929,
0.09323049,
-0.48665292
],
[
0.45634249,
-0.27369715,
0.25395161
],
[
-0.42795737,
0.55445754,
0.16604051
],
[
-0.68343047,
-0.1623122,
0.2928361
],
[
0.6008057,
-0.17897562,
1.04546941
],
[
0.98253969,
1.04878427,
-1.20889341
],
[
-0.68461507,
0.86904337,
-1.38718104
],
[
-0.10372485,
-0.42508092,
-0.01034571
],
[
-1.21845821,
0.28051182,
0.49617044
],
[
0.09973483,
0.12130187,
-0.20511033
],
[
0.12363106,
-0.21060982,
-0.49252847
],
[
-0.43174369,
0.57582552,
0.22117201
],
[
0.71627763,
0.2933737,
0.38594009
],
[
-0.39650848,
0.10643427,
-1.00259234
],
[
0.22387527,
-0.24839139,
-0.11639135
],
[
0.17266806,
-0.17103925,
1.41545651
],
[
0.15734084,
-0.26688879,
-0.4166217
],
[
-0.20480924,
-0.39761851,
-0.37575397
],
[
0.15451175,
0.76829348,
-1.20559281
],
[
0.1253447,
-0.12123439,
-0.3639181
],
[
0.2847627,
0.56451291,
-1.20142371
],
[
-0.02047626,
-0.2245677,
0.51117945
],
[
0.17787378,
0.05068402,
0.35701285
],
[
0.24019459,
-0.16254631,
0.87474027
],
[
0.16229868,
0.17636229,
0.05002908
],
[
-0.50942195,
0.57473182,
-0.54339454
],
[
0.32368287,
-0.23926747,
-0.04355353
],
[
0.12683519,
0.25423712,
-0.65453121
],
[
0.53987545,
-0.12205588,
-0.93467425
]
] |
[
[
0.025097384219676163,
-0.002324532677390071,
0.0031869665701715374
],
[
-0.002324532677390071,
0.018875142807226766,
0.006275766928230039
],
[
0.0031869665701715374,
0.006275766928230039,
0.023767167830089964
]
] | true
| null | null | null | null | null | 2.206366
| 0.99746
| null |
CO_1044410890493955205914555
|
10444108904939552059145551269379190016005977869014262988629215414262345629775700137470583591210867607240010248150164751222806945413334634600019600813378219
|
9453034322592513301383347146924928950170414025304947151861008981090028836465469203950372895060737090572758269510104066308700216874157457905193032350721368
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1695599,
1.53902561,
8.67837185
],
[
1.20519585,
10.30575935,
6.41568635
],
[
1.93427263,
5.67134696,
4.04856878
],
[
2.40080996,
7.06231515,
0.99692901
],
[
10.80376994,
5.44104267,
10.23196499
],
[
9.22668893,
8.57201206,
4.85987998
],
[
7.51489368,
0.17132649,
7.80653026
],
[
5.78063203,
2.456925,
6.24097855
],
[
9.68477928,
2.55616983,
0.1788168
],
[
9.77036747,
0.54076197,
5.44892113
],
[
1.39928534,
10.06133754,
9.81178808
],
[
6.00816556,
6.55638419,
4.44338415
],
[
4.58704127,
10.20246953,
5.86089749
],
[
6.08583054,
2.99575154,
10.07136374
],
[
5.28081121,
6.48152656,
9.62512512
],
[
10.85895482,
5.96066869,
7.04612307
],
[
7.48731517,
4.98909203,
1.1544705
],
[
3.85751108,
0.92667628,
3.03892472
],
[
8.28689655,
7.85785732,
8.18760583
],
[
10.32094763,
6.16930973,
2.05965598
],
[
2.32512742,
2.07660862,
5.9442354
],
[
4.30017477,
9.63961697,
0.30900127
],
[
0.49291376,
2.73968102,
3.35841818
],
[
9.12432259,
10.54295506,
10.85534806
],
[
2.93734204,
7.56246408,
6.99200623
],
[
2.92781445,
1.26874772,
11.07129406
],
[
2.93365597,
4.16303554,
8.55521453
],
[
3.608033,
4.15248421,
0.75039526
],
[
7.1530473,
8.11942607,
0.40268148
],
[
7.52589682,
11.11862485,
2.31697332
],
[
3.41095704,
8.43095032,
3.71264147
],
[
8.54767268,
3.72131503,
4.89820773
],
[
0.85931961,
5.28581355,
8.65034288
],
[
7.61880186,
7.28531788,
5.07659639
],
[
5.78825048,
0.21752342,
6.64652584
],
[
10.73420819,
9.93811099,
5.46081353
],
[
3.86805458,
8.30457586,
1.74543745
],
[
0.20624417,
4.84820431,
3.09660448
],
[
10.06821571,
2.20035428,
4.24357562
],
[
3.51645816,
6.1597979,
8.23384604
],
[
9.76685168,
7.57139018,
6.58979209
],
[
8.13203756,
9.65119781,
7.23944782
],
[
1.25370876,
6.39665032,
6.00389115
],
[
8.29595781,
8.66034132,
10.02506179
],
[
9.50527081,
1.01405567,
7.38176171
],
[
1.75414693,
8.8469788,
8.00757031
],
[
3.55104389,
6.04653286,
11.08380528
],
[
2.932073,
0.05044528,
6.36418787
],
[
9.67185011,
4.85997458,
0.48425527
],
[
1.82634756,
3.81052437,
4.82765318
],
[
2.73527451,
3.29884536,
10.42265358
],
[
4.86740563,
1.58263577,
10.57583965
],
[
8.65699356,
0.84249148,
1.03601687
],
[
5.60112413,
4.16544828,
0.61118193
],
[
8.53528529,
9.59078661,
1.19384409
],
[
11.02714439,
9.89876675,
10.86333154
],
[
2.77577188,
5.1976974,
2.2249266
],
[
2.19521508,
8.49440147,
11.05902291
],
[
6.60951151,
4.27971111,
5.33917165
],
[
10.26333256,
7.47892609,
3.58078169
],
[
8.53884424,
10.66773737,
4.08769051
],
[
1.16596603,
0.88427113,
10.25679473
],
[
3.26989054,
10.73909021,
10.12418811
],
[
9.73217759,
6.30426667,
8.83578441
],
[
9.59207081,
4.68063934,
6.33645256
],
[
8.43390642,
6.9373331,
1.47288255
],
[
6.12864673,
9.80104563,
1.16653274
],
[
6.25990366,
6.03659401,
2.63616529
],
[
5.28168562,
8.56908326,
4.52174657
],
[
2.42223527,
8.90965682,
5.4317964
],
[
9.89945252,
1.05686925,
10.13476198
],
[
6.84860153,
6.19372571,
10.83200352
],
[
4.38724849,
8.80137475,
7.31602573
],
[
0.46456088,
10.91671684,
8.24837075
],
[
4.99018001,
4.45272876,
9.29809275
],
[
2.01748932,
1.46120824,
3.77332685
],
[
1.44813281,
2.67178733,
7.81848633
],
[
0.35133527,
6.48373911,
0.57885453
],
[
3.43416631,
11.18118572,
1.30248667
],
[
5.84428055,
0.75117564,
2.67635325
],
[
4.36466552,
1.83727989,
5.0047497
],
[
6.54837012,
7.02747237,
8.18103503
],
[
7.53198238,
11.11848855,
9.6038123
],
[
3.74800032,
6.56440982,
4.83734085
],
[
0.47304785,
0.99711119,
5.97564828
],
[
1.72144928,
7.40603459,
3.10117788
],
[
8.5497717,
4.49126952,
3.01183168
],
[
10.7495484,
3.38913531,
10.01459192
],
[
3.22452701,
2.3733887,
1.53256289
],
[
7.80577888,
3.31015361,
11.11307824
],
[
11.1878969,
2.51714371,
1.50252021
],
[
3.72930678,
10.4489566,
3.91160561
],
[
7.84922658,
1.86043013,
5.63466266
],
[
5.32940649,
8.27268158,
10.56763694
],
[
6.55412598,
2.18873458,
8.22975652
],
[
3.87796035,
3.09221757,
7.18456849
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4157"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158136246717058750600154
|
11581362467170587506001542766743122893239323343196900991151041107521881431437316677268854707300685052638898260334785983080746510475658171290810568854555614
| 2025-04-16T18:52:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.199602
|
[
[
1.09781875,
-0.06241402,
0.39489561
],
[
-0.01619307,
-1.00628424,
-0.31070623
],
[
-0.13864324,
-0.83003522,
-0.13254012
],
[
-0.73862277,
-0.51117453,
-1.12114679
],
[
0.87746363,
-1.43337341,
2.44244697
],
[
2.42351159,
-2.03718264,
0.66032182
],
[
-0.29676301,
0.83013983,
0.58174824
],
[
0.64262766,
-0.22241698,
0.8427472
],
[
-0.50424905,
-0.09909931,
-0.22073283
],
[
-0.15950681,
-0.22646005,
0.44068874
],
[
-0.7500383,
-0.97604772,
0.19026764
],
[
0.02998862,
-1.3164655,
0.51026922
],
[
-1.1830837,
0.11444332,
-0.82088302
],
[
-0.46769026,
0.36791431,
-0.09238914
],
[
-1.91395038,
0.01359391,
0.83780787
],
[
0.32232016,
0.87677877,
-1.54315637
],
[
-0.05602996,
0.07981948,
0.95214553
],
[
-0.52367054,
-0.55480157,
0.10503443
],
[
0.36157343,
0.99910994,
-0.80687779
],
[
0.08572739,
0.03244031,
0.73133018
],
[
0.41040478,
0.68915647,
1.92395972
],
[
0.43067267,
-0.73585574,
0.74144033
],
[
-1.33105218,
1.07057482,
0.39265586
],
[
-0.19599271,
1.3789184,
-0.81237496
],
[
0.15427757,
-1.2999002,
-0.3241663
],
[
-1.7607619,
1.17084779,
0.25386849
],
[
0.14130214,
-1.38298833,
1.00274805
],
[
1.60413545,
1.49656096,
-0.59944132
],
[
1.36469363,
-0.86643807,
-0.05272628
],
[
-0.77515614,
0.53901354,
-0.55394209
],
[
0.07386288,
-0.29641864,
-1.00054421
],
[
0.32553041,
0.09492394,
0.19947687
],
[
-1.06618453,
0.55447061,
-0.92441187
],
[
0.02327305,
-0.59342333,
0.16002143
],
[
0.18169219,
0.35976253,
-0.12052379
],
[
0.76978644,
0.71989662,
0.53911453
],
[
-0.08852902,
0.41286455,
0.33387607
],
[
0.19325494,
-0.95033335,
-0.46498142
],
[
1.31765944,
0.73102418,
-1.04782161
],
[
0.70226758,
1.10313979,
0.08222271
],
[
-0.29271249,
-1.38977482,
0.13063938
],
[
0.15108046,
-0.32460407,
-0.27638782
],
[
-0.73629621,
0.24043309,
1.28958681
],
[
0.26115575,
-0.62801286,
-0.71027165
],
[
-0.64103429,
0.12599175,
0.59679012
],
[
-0.04534345,
0.06227637,
-0.08388777
],
[
-0.02070505,
0.79682095,
-0.1093517
],
[
1.08074426,
-0.87906666,
0.42614872
],
[
-0.65238035,
0.37149762,
0.05557439
],
[
-0.12529646,
-0.54145909,
0.20668701
],
[
0.41046504,
-0.18797438,
0.19999501
],
[
0.41539412,
-0.26666936,
0.09056519
],
[
0.42871938,
-0.33352257,
-0.38653901
],
[
-0.74214706,
-0.35477207,
0.06309825
],
[
-0.52581102,
0.03563638,
1.56524299
],
[
-0.62950079,
-0.35782268,
0.95728623
],
[
-0.25869354,
-0.40852465,
0.54764412
],
[
1.08539381,
0.81822308,
-0.50220703
],
[
1.06282172,
-0.09074237,
0.09057914
],
[
-0.58315277,
0.3244896,
-0.16832417
],
[
-0.5695413,
1.03338108,
-0.26142648
],
[
0.19969276,
-0.11752866,
-0.44212026
],
[
0.86417737,
0.294757,
0.01555245
],
[
-0.73854706,
0.23572287,
-0.91656985
],
[
-0.12882046,
0.40300397,
0.311818
],
[
0.11396882,
-0.41449701,
-0.64249251
],
[
-0.41576133,
1.19331051,
0.89957839
],
[
0.14581138,
0.05435479,
-0.86933603
],
[
-0.76844555,
1.44871789,
-0.77124419
],
[
0.2456557,
0.01509199,
-0.07704061
],
[
-0.44542964,
-0.61414118,
0.41418777
],
[
0.3794148,
0.77210886,
-0.64529381
],
[
0.74131228,
0.90190245,
-0.02935249
],
[
0.10429924,
1.3888009,
-0.47253777
],
[
0.28526587,
-0.06645426,
0.07162534
],
[
-0.13621613,
-0.34095019,
-0.3609084
],
[
-1.48047397,
-0.53133733,
-1.02890159
],
[
-0.68959324,
0.31228813,
-1.1446096
],
[
0.76750328,
-0.16881851,
-0.37030643
],
[
-0.27954661,
0.07004503,
0.39364192
],
[
-0.83090827,
-0.58857788,
-1.33103218
],
[
0.61297855,
-0.34415912,
-0.60899222
],
[
0.24633016,
0.52618813,
-0.46620633
],
[
-0.06985669,
0.04899109,
0.04618527
],
[
-0.51397893,
-0.12988343,
-0.78369353
],
[
0.26504742,
1.09251985,
0.69642354
],
[
0.04046751,
-0.21691566,
-0.09785616
],
[
0.42586437,
1.21413192,
-0.25214499
],
[
0.16262016,
-1.81495105,
1.86191313
],
[
1.24886429,
0.53496554,
1.04231441
],
[
-0.2922769,
-0.1432813,
0.1376771
],
[
0.32572694,
-0.26714967,
-0.0516637
],
[
-0.48283094,
0.18880215,
-0.52216795
],
[
-1.09510761,
-0.55293853,
-0.12902373
],
[
0.5096492,
-0.84446195,
-0.40745553
],
[
0.00159151,
0.08740354,
-0.52333035
]
] |
[
[
0.02202786471966974,
-0.006182400299321607,
-0.00023983857647862143
],
[
-0.006182400299321607,
0.019594170088641456,
0.009760170674686207
],
[
-0.00023983857647862143,
0.009760170674686207,
0.019421585632963943
]
] | true
| null | null | null | null | null | 3.234122
| 1.11277
| null |
CO_1306436655112355682093304
|
13064366551123556820933046992333286139392998565111576984099959519131830766090254076088048101497736823598107146721037126804742265633388704739443174223785547
|
6045670299925816223657014194680599831751390143453719320578103980645686221466338644601417480943584585429452073184498910137054770228966853782326349950956950
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24486063,
1.50345852,
8.58745742
],
[
0.89832532,
10.39768744,
6.45800834
],
[
1.88211693,
5.76161119,
4.11968958
],
[
2.36377422,
6.9707248,
1.10201185
],
[
10.95571678,
5.24014832,
10.24965031
],
[
8.97527282,
8.70387909,
4.83053259
],
[
7.60202892,
0.3226484,
7.90401244
],
[
5.75986848,
2.75971745,
6.22936972
],
[
9.74056509,
2.40654112,
0.17894539
],
[
9.81754361,
0.8974934,
5.46458877
],
[
1.43230588,
9.97584735,
9.69824343
],
[
5.93144819,
6.60896532,
4.59529168
],
[
4.44827976,
10.64007797,
6.08691285
],
[
6.30131385,
2.53101698,
9.95275228
],
[
5.30930718,
6.28783021,
9.54389088
],
[
10.90388589,
6.00071332,
7.22535068
],
[
7.21000956,
4.87171924,
1.29497846
],
[
4.05307839,
1.0002207,
2.89488013
],
[
8.39855142,
7.90168376,
8.29259304
],
[
10.10980638,
6.04189262,
2.1576677
],
[
2.48703668,
2.17348761,
5.81512689
],
[
4.11555293,
9.452706,
0.17481622
],
[
0.72161038,
2.81918751,
3.18647615
],
[
9.41424444,
10.37112395,
10.96032655
],
[
2.76986,
7.63548837,
6.87140927
],
[
2.98043976,
1.11568832,
11.03347862
],
[
2.91828097,
4.24544658,
8.5924116
],
[
3.60390689,
4.09498923,
0.64824214
],
[
7.11586972,
8.10646472,
0.31138297
],
[
7.5042831,
10.82149355,
2.16563181
],
[
3.46278487,
8.57395576,
3.82250231
],
[
8.57518638,
3.86621738,
4.85745783
],
[
1.02434313,
5.28501368,
8.78512591
],
[
7.53605717,
7.51123185,
5.40749496
],
[
5.90455161,
0.37381639,
6.81804845
],
[
10.42229783,
10.25877978,
5.33863044
],
[
3.84619501,
8.21528948,
1.80695102
],
[
0.12747546,
4.98061164,
3.36736036
],
[
10.24540139,
2.41508904,
4.2913239
],
[
3.54895789,
6.14446029,
8.07318915
],
[
9.98891893,
7.83860218,
6.86137299
],
[
7.99750933,
9.75665475,
7.59101229
],
[
1.22907039,
6.31183436,
5.99133347
],
[
8.28185342,
8.84412806,
10.0936118
],
[
9.49450831,
1.07484982,
7.42617207
],
[
1.71154125,
8.82373056,
8.00972723
],
[
3.53631581,
5.93591645,
11.05079947
],
[
2.67676406,
0.18409127,
6.53249028
],
[
9.83985059,
4.52647949,
0.52651959
],
[
2.06792361,
3.81264152,
4.6722165
],
[
2.46191566,
3.40324898,
10.42159914
],
[
4.58342341,
1.69729524,
10.25619426
],
[
8.77941502,
0.70202714,
1.18504318
],
[
5.57092091,
3.8162586,
0.93254986
],
[
8.62702213,
9.39201065,
1.11242971
],
[
11.14324396,
9.64799268,
10.73663135
],
[
2.81456448,
5.17860325,
2.16261894
],
[
2.18497929,
8.5138082,
11.11932218
],
[
6.52771306,
4.38811848,
5.33540594
],
[
9.97453765,
7.47606538,
3.63711267
],
[
8.19307189,
10.2363143,
3.91634544
],
[
1.2381355,
0.7533397,
10.04650024
],
[
3.31726743,
10.60290787,
10.05715976
],
[
9.88882461,
6.38139667,
9.10115445
],
[
9.82298372,
4.70469164,
6.19836482
],
[
8.31485323,
6.77629418,
1.43891973
],
[
6.10328859,
9.58577668,
1.11570939
],
[
6.20727857,
5.7444442,
2.92459425
],
[
5.42414057,
8.37043839,
4.11076949
],
[
2.01655894,
9.01169563,
5.36247088
],
[
9.94380794,
0.88513002,
10.10834826
],
[
6.48524764,
6.06323126,
11.18644853
],
[
4.33854286,
8.80689813,
6.77609908
],
[
0.0763929,
10.61741559,
8.25392721
],
[
4.97888558,
4.28721093,
9.45823618
],
[
1.97372292,
1.42542861,
3.90664779
],
[
1.80658383,
2.70775095,
7.87113986
],
[
0.40975599,
6.2209845,
0.75103946
],
[
3.36502455,
11.133795,
1.33106308
],
[
5.94170404,
0.76496314,
2.44532818
],
[
4.47004757,
1.77129262,
5.01587135
],
[
6.75514678,
6.88978603,
8.38031141
],
[
7.10816811,
0.49010324,
9.76264276
],
[
3.68103315,
6.69613545,
4.90448238
],
[
0.41179712,
1.15830748,
6.34285138
],
[
1.74318661,
7.40519473,
3.00303599
],
[
8.66684675,
4.5767009,
2.99473029
],
[
10.63263038,
3.18107331,
9.74459625
],
[
3.08495499,
2.35769127,
1.43082284
],
[
7.77315261,
3.07940872,
11.1262374
],
[
0.03817311,
2.37718342,
1.43065981
],
[
3.9039602,
10.6094951,
4.10327657
],
[
8.00457705,
2.01003448,
5.51465847
],
[
5.43151588,
8.30785859,
10.39850792
],
[
6.7002713,
2.6723512,
8.02386731
],
[
4.0138803,
3.35344507,
6.98398015
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3878"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158038010515215146477433
|
11580380105152151464774330741388476562547410334371482126092127887909236475618917660948477987152144366850716958690856976006542058722639639706851750866446017
| 2025-04-16T16:42:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.593062
|
[
[
-0.18423193,
1.31344261,
-0.79685114
],
[
1.73324724,
-1.13594592,
-0.51200824
],
[
-0.05465835,
-0.16765586,
1.17133188
],
[
1.00018679,
0.09573144,
-0.37553984
],
[
-0.79716776,
-1.48006221,
-0.1859189
],
[
0.64020765,
0.26329641,
0.39372047
],
[
0.73679593,
-0.35320101,
-0.82486144
],
[
-1.2324611,
1.0627318,
-0.14511898
],
[
0.18184492,
0.65353305,
0.70620177
],
[
-0.1412815,
0.17970815,
0.15803171
],
[
-0.63955067,
-0.22685575,
-0.56264594
],
[
-0.59512703,
-1.61959736,
0.11282236
],
[
0.44407834,
-0.7086074,
0.17737693
],
[
-0.06366953,
1.01506231,
0.12355247
],
[
-0.01209321,
0.25322825,
-0.24511873
],
[
-0.12375608,
-0.03463343,
-0.87626944
],
[
0.03383512,
-0.02749251,
0.81937037
],
[
0.17036697,
2.1999196,
-0.38542477
],
[
-1.31512124,
0.06312135,
0.42301514
],
[
0.55530934,
0.02694302,
1.25646414
],
[
1.3463114,
-1.0929662,
0.80589628
],
[
1.24041272,
-0.5956582,
-0.89901736
],
[
-0.19848939,
1.0361134,
0.4202815
],
[
0.35631055,
-1.11228641,
0.47173601
],
[
-0.26535232,
0.16692911,
-0.6523069
],
[
1.00407237,
0.59650466,
0.73718132
],
[
0.15949048,
-0.88150957,
0.15681983
],
[
0.89953181,
-0.71948946,
0.31055572
],
[
1.51908263,
0.2613342,
0.02229283
],
[
-0.16718554,
-0.29758612,
0.12131111
],
[
-0.73495507,
-0.25076058,
0.61556169
],
[
0.48547262,
1.52897805,
-0.27461836
],
[
-0.22448839,
-0.05514877,
0.37459488
],
[
0.0664946,
0.06954683,
-0.19011251
],
[
0.73016022,
-0.93616753,
0.2201542
],
[
-0.8499349,
0.17272637,
-0.0283086
],
[
-0.23585678,
-0.07354687,
-0.00286981
],
[
-0.24277385,
0.15527242,
-0.89306542
],
[
0.17903805,
-0.42853843,
0.03302927
],
[
-0.11565453,
-0.02822574,
0.19793354
],
[
0.26081126,
0.31796173,
-0.2760046
],
[
-0.01545292,
-0.36790163,
0.11572898
],
[
0.42717109,
0.22703481,
0.18823888
],
[
-0.28627931,
0.65172976,
0.55837449
],
[
0.05347113,
-0.17692849,
0.07601533
],
[
0.35323642,
0.26842202,
0.46287348
],
[
-0.50538676,
0.3209954,
0.43041203
],
[
-1.04109882,
0.76461454,
0.40193571
],
[
0.21658127,
0.44433746,
-0.3656549
],
[
0.38808344,
-0.23350351,
0.27201307
],
[
0.54995912,
-0.28224456,
0.23607667
],
[
-1.08419418,
-0.62088313,
0.3298013
],
[
0.37358768,
0.24199158,
-0.16398171
],
[
-0.58589195,
-0.07956641,
-0.94670029
],
[
0.26385635,
0.74523796,
-0.3761687
],
[
-0.66092896,
0.84938703,
-0.38318446
],
[
-0.27254048,
0.59632613,
0.07717365
],
[
-0.89647861,
-0.08197654,
-0.49953101
],
[
-0.5308375,
-0.12277704,
0.11292276
],
[
-0.39262117,
-0.5259961,
-1.05638274
],
[
0.15579694,
-0.13580522,
0.58118378
],
[
-0.63403862,
-0.34034035,
-0.94304684
],
[
-0.37135068,
-0.10739091,
0.54054862
],
[
0.25294672,
0.37922676,
0.27635351
],
[
-0.29967628,
-0.63146608,
-0.07931698
],
[
-0.67164882,
-0.14547377,
-0.29007591
],
[
0.38244571,
-0.34208165,
0.18255887
],
[
0.36507588,
0.77238406,
1.02872562
],
[
0.02488473,
1.14780127,
-0.65975342
],
[
0.20637815,
0.29198218,
0.81071115
],
[
0.20292547,
0.46948951,
-0.02766544
],
[
0.63940155,
-0.46442921,
0.56850717
],
[
-0.31325422,
-0.8977891,
0.27443921
],
[
0.30252509,
-0.51699314,
0.91097694
],
[
-0.17541048,
0.50510296,
-0.041104
],
[
-0.06628742,
-0.64994876,
-0.41442598
],
[
0.05579442,
0.2220829,
-0.21386598
],
[
-0.09317041,
-0.1433265,
0.14794993
],
[
-0.64081055,
0.58333116,
0.07588349
],
[
-0.51052064,
0.40034707,
-0.24864651
],
[
0.40915344,
0.94461572,
-0.94063751
],
[
0.42740094,
0.01254983,
-0.14935999
],
[
-0.27087296,
-0.37772118,
0.92654132
],
[
-0.15122372,
-0.32572832,
-0.07360662
],
[
-0.06884765,
-0.39785434,
-0.02407311
],
[
-0.19417333,
0.17176622,
-1.25743178
],
[
0.00239634,
0.40180599,
-0.97719956
],
[
0.30075033,
-0.65198297,
0.38566305
],
[
-0.24059782,
0.11132837,
-0.51130168
],
[
0.62880315,
-0.5979857,
-0.20799721
],
[
-0.89191757,
-0.62645551,
-0.77797608
],
[
0.04348111,
-1.41132002,
0.58496381
],
[
0.23401567,
-0.14496884,
-0.03061011
],
[
-0.49841016,
0.07353073,
-0.48913397
],
[
0.21383695,
-0.08036742,
0.01181895
],
[
-0.69008007,
0.71598359,
-0.14303109
]
] |
[
[
0.043827271218661396,
-0.000561202259680358,
-0.0059947081210086775
],
[
-0.000561202259680358,
0.02426351680290353,
0.007986619211564018
],
[
-0.0059947081210086775,
0.007986619211564018,
0.029755429021424404
]
] | true
| null | null | null | null | null | 2.239916
| 0.912791
| null |
CO_4726433194444411161822635
|
4726433194444411161822635684758640160805936883922913037030083439734712143906466583351922521266097760334808682729205947458338521415588629002886786810887622
|
11117698642622774723717787371346124351296587802176429574653777833676929735876847773188327567485046273851908176570407463312525759048111507961522578107200233
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21264267,
1.40855336,
8.55815682
],
[
0.92392807,
10.35728275,
6.46041462
],
[
1.90767039,
5.62321506,
3.99823849
],
[
2.26046027,
7.05236135,
1.12387256
],
[
11.31376266,
5.19924546,
10.19789148
],
[
9.23107222,
8.51624733,
4.7075852
],
[
7.58196428,
0.52674494,
8.25665525
],
[
5.98144572,
2.5862661,
6.33209952
],
[
9.67409178,
2.39311345,
0.00389431
],
[
9.66382471,
0.68906398,
5.37187735
],
[
1.46370494,
9.91868285,
9.78812337
],
[
6.07305557,
6.47113147,
4.37289338
],
[
4.457513,
10.9471496,
5.9890108
],
[
6.05418189,
2.67035867,
10.16065227
],
[
5.20480533,
6.48981129,
9.57496183
],
[
10.91033569,
6.05347618,
7.05373914
],
[
7.1998848,
4.8625329,
1.16210503
],
[
3.94610964,
0.92013766,
3.08085641
],
[
8.49835435,
7.95598437,
8.30769534
],
[
10.09924395,
5.85747936,
2.03678717
],
[
2.27001969,
2.19700957,
5.99600657
],
[
4.15761276,
9.61360783,
0.29147548
],
[
0.73416783,
2.6496572,
3.09791441
],
[
9.42860057,
10.30663535,
11.11721579
],
[
2.84609157,
7.66435629,
6.70586153
],
[
2.68104029,
1.1559123,
11.28379078
],
[
2.8775586,
4.34675055,
8.48654737
],
[
3.58491505,
4.24631488,
0.433482
],
[
7.08904848,
8.10160865,
0.42132267
],
[
7.46387625,
10.96572882,
2.27256351
],
[
3.62130149,
8.53177097,
3.82542579
],
[
8.67936942,
3.67908571,
4.83670866
],
[
1.04505174,
5.40263787,
8.35276248
],
[
7.71561673,
7.31793147,
5.02395408
],
[
5.94436478,
0.59124226,
6.96959581
],
[
10.59422196,
10.14311911,
5.38900718
],
[
3.75355599,
8.38830962,
1.81692058
],
[
0.2436565,
4.73993866,
3.19975574
],
[
10.26607635,
2.24527788,
4.21264911
],
[
3.67375799,
6.3008507,
8.04873012
],
[
9.76722737,
7.74021896,
6.68273338
],
[
8.06604122,
9.9408319,
7.93530647
],
[
1.2308574,
6.38858606,
5.85465943
],
[
8.48358163,
8.5940366,
10.26041758
],
[
9.37986764,
1.18724134,
7.36211729
],
[
1.64384888,
8.78323976,
7.93111318
],
[
3.72121476,
6.18413207,
11.18256951
],
[
2.74773951,
0.05457875,
6.70848024
],
[
9.95517839,
4.4782803,
0.48824474
],
[
1.89298696,
3.74401356,
4.81480638
],
[
1.91644309,
4.24322961,
10.41697679
],
[
4.08748397,
2.28140374,
10.5209985
],
[
8.75160709,
0.5993021,
1.06474272
],
[
5.51808974,
3.73372769,
0.84968824
],
[
8.49711172,
9.32011672,
1.38942659
],
[
11.25252066,
9.58433488,
11.05051974
],
[
2.77281214,
5.15448853,
2.06324858
],
[
2.4588551,
8.57515375,
11.02053189
],
[
6.79705966,
4.28823014,
5.37540254
],
[
10.27667435,
7.38590334,
3.60600388
],
[
8.46673799,
10.53473739,
3.99791662
],
[
1.02331237,
0.79946978,
10.31735197
],
[
3.29665003,
10.83483998,
10.10730402
],
[
9.9788976,
6.28072545,
8.92790114
],
[
9.88022378,
4.74608064,
6.05632624
],
[
8.40612092,
6.68095544,
1.39735489
],
[
6.07129178,
9.87205268,
1.11263047
],
[
6.04599357,
5.55406843,
2.61662476
],
[
5.56385002,
8.17379941,
3.75749912
],
[
1.99733926,
8.98529936,
5.24558378
],
[
9.54486284,
0.68231689,
9.94028819
],
[
6.57748876,
6.14397527,
11.02874253
],
[
4.39185871,
9.00585559,
6.3372701
],
[
0.15723786,
10.75910091,
8.27582871
],
[
4.7545778,
4.41486302,
9.57018688
],
[
1.94805435,
1.3366728,
4.05131959
],
[
1.56250259,
2.65194804,
7.95017084
],
[
0.36673213,
6.44203424,
0.52188422
],
[
3.52834751,
11.20609555,
1.3566639
],
[
5.95269517,
0.78299061,
2.87929531
],
[
4.3210446,
1.56186791,
5.17676718
],
[
6.75595016,
7.06002171,
8.37010088
],
[
6.64849152,
0.80071297,
9.92270076
],
[
3.82126173,
6.64514862,
4.91513544
],
[
0.35101918,
1.10570766,
6.28789943
],
[
1.89053773,
7.41903264,
3.14281897
],
[
8.6967289,
4.47025762,
3.00979338
],
[
10.56948218,
3.21323213,
9.64366128
],
[
2.84195673,
2.3688468,
1.72725137
],
[
7.75146536,
3.21133477,
11.22214058
],
[
11.26867603,
2.28283387,
1.37986173
],
[
3.93180268,
10.56354051,
4.01677092
],
[
7.83970828,
1.88554854,
5.38680494
],
[
5.40984868,
8.33059961,
10.55112548
],
[
6.72609214,
2.73855985,
8.18485932
],
[
4.00681292,
3.18291527,
7.08884296
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1444"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158619538354824578349643
|
11586195383548245783496432303680337153929917082724708126094742570935935655979463571345597131396584706931270487715619553901108056003294062700620241086238916
| 2025-04-16T18:32:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.652193
|
[
[
0.0349699,
0.4900108,
0.26607723
],
[
-0.44255556,
0.72377467,
0.18303075
],
[
-0.26530484,
1.69172788,
0.75260357
],
[
-0.82141374,
0.51194555,
-0.18390395
],
[
0.02134055,
2.48400886,
-0.30343208
],
[
0.40672284,
-0.35827994,
-1.0672258
],
[
-0.16284203,
-0.32215358,
-0.03204257
],
[
-0.09460447,
0.21508689,
-0.35873303
],
[
-0.3113871,
0.86314926,
-0.54050369
],
[
0.69767337,
-0.29074926,
-0.46837586
],
[
0.95643194,
-0.66542695,
-0.54513797
],
[
-0.55756543,
0.04014798,
0.27689272
],
[
0.37522711,
1.2628021,
-0.3359105
],
[
0.24642872,
2.00011424,
-0.08275231
],
[
-0.14689879,
-0.1063207,
-0.44435003
],
[
1.43857483,
-0.83968598,
-0.15555772
],
[
1.45848503,
0.89694105,
0.22053298
],
[
-0.09578252,
-0.60428204,
0.1024632
],
[
-1.59262278,
-0.84091078,
0.71349456
],
[
-0.12494671,
-0.90765768,
-0.36815807
],
[
-0.25166291,
-0.07742169,
0.10704609
],
[
-0.46854039,
0.89555397,
0.74021302
],
[
0.78224088,
-0.13683871,
-0.08959077
],
[
0.6155664,
-0.87298802,
-0.17432743
],
[
-0.26372327,
-0.01836011,
0.28193245
],
[
-1.2214236,
-0.48664672,
-0.27024603
],
[
-0.23482696,
1.02581704,
-0.4586306
],
[
-1.25654158,
-0.93371338,
-0.55498427
],
[
0.09407904,
0.51013636,
1.22468885
],
[
-0.72886338,
0.51775539,
0.751939
],
[
0.04630123,
0.28657449,
0.03220051
],
[
-0.49924249,
-1.43653849,
2.46808361
],
[
-0.07321582,
0.66568621,
-0.17043614
],
[
0.0185322,
0.22812783,
0.60016042
],
[
0.51058443,
0.34127234,
0.50836136
],
[
0.7684488,
0.3231117,
1.03372678
],
[
0.49546148,
0.16982158,
-0.06586859
],
[
-1.06982587,
-0.35176516,
0.09023188
],
[
-1.15954141,
0.68525641,
-0.37331849
],
[
0.65645,
-0.62793206,
0.78926396
],
[
0.43188561,
0.38805575,
-0.13583801
],
[
0.01175715,
0.58664046,
-0.39279739
],
[
-0.47780444,
0.54511955,
0.5921022
],
[
0.60947902,
0.4709167,
-0.3282469
],
[
-0.8694347,
-0.32779996,
0.43370605
],
[
-0.3366213,
-0.0757357,
-0.63568705
],
[
-0.04272478,
-0.15337658,
0.77272592
],
[
0.36142448,
-0.13875267,
-0.59539822
],
[
-0.15893695,
-0.2458581,
0.09489549
],
[
0.46029215,
-2.4795287,
0.92485527
],
[
0.83958258,
-0.52053357,
-0.10893131
],
[
-0.50364787,
-0.46934725,
0.31445118
],
[
-0.49685661,
-0.25698631,
-0.46774474
],
[
-0.1806459,
-0.39209985,
-0.08377232
],
[
-0.05062073,
-0.07067803,
-0.06706002
],
[
-1.64507138,
-0.01253254,
0.07027295
],
[
1.07231749,
-0.41781277,
-0.99232658
],
[
0.06455499,
-0.16927252,
0.29526863
],
[
0.56038007,
-0.40382276,
-0.04390614
],
[
0.10552903,
0.99691452,
0.86295143
],
[
0.07045475,
-0.01056577,
0.17905424
],
[
-0.0065987,
1.309145,
0.17759324
],
[
0.77441677,
0.34098142,
0.54733707
],
[
-0.19932365,
0.84566936,
0.3134838
],
[
0.4160067,
-0.1211488,
-0.78263362
],
[
-0.07177354,
0.03898088,
-0.5963029
],
[
0.23619194,
-0.54166167,
-0.22996972
],
[
-0.1615259,
-0.46611705,
-0.95790576
],
[
-0.33827109,
-0.1912893,
-0.53495707
],
[
0.0343808,
0.17031817,
-0.26315143
],
[
0.14454437,
1.02479228,
-0.27248771
],
[
0.21663836,
0.26538152,
-0.35781413
],
[
0.14425921,
-0.53280851,
0.87635318
],
[
-0.16578879,
-0.47607804,
-0.86064375
],
[
0.75722013,
-0.38845504,
0.33317455
],
[
-0.73270682,
1.00647809,
0.07728649
],
[
-0.49512491,
-0.70896727,
0.20290074
],
[
0.94791282,
0.35074296,
0.12595769
],
[
0.38228189,
0.08427069,
-0.11623288
],
[
-0.41059223,
0.25121016,
-0.10296306
],
[
-0.67470657,
0.02031631,
0.05935177
],
[
0.19272649,
0.09871165,
0.14393258
],
[
0.57131316,
-0.29696838,
0.16990772
],
[
0.06891443,
-0.56322457,
-0.21337077
],
[
0.12520457,
-0.41307363,
0.55176522
],
[
0.48654216,
0.3171477,
-0.92022553
],
[
0.25566083,
-0.37116696,
-0.66151006
],
[
-0.21262936,
-2.86550754,
-0.54994139
],
[
0.43214202,
0.17447857,
0.48473577
],
[
-0.72112389,
-0.7802416,
0.30427293
],
[
-0.0109828,
-0.16712103,
1.12323274
],
[
0.26887727,
-0.02890447,
-0.81734005
],
[
0.61303658,
0.92011533,
0.00568587
],
[
-0.84310017,
-0.9794471,
-0.89707489
],
[
-0.11769453,
-0.16123909,
-0.6473539
],
[
0.42402104,
-0.92349618,
-0.51744389
]
] |
[
[
0.02913489946987997,
-0.008497404283182011,
0.005540074648928494
],
[
-0.008497404283182011,
0.022860887522944438,
0.007510493321261676
],
[
0.005540074648928494,
0.007510493321261676,
0.02524872520596451
]
] | true
| null | null | null | null | null | 2.925539
| 0.988202
| null |
CO_6560164279994417697747140
|
6560164279994417697747140556298289653060013871622131132417878377650669089364097293288534621450457168442132715911470102004760628681105989679255703698108966
|
6090819993861185036790143837850662651240096357208805998438325120004174003005844882767668738598332655720825136639666140428902590755509642278196937105463656
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1453297,
1.56457601,
8.79387028
],
[
1.01654001,
10.40577878,
6.37330771
],
[
1.90987898,
5.62097147,
4.06543927
],
[
2.21458272,
7.02469731,
1.06331996
],
[
10.85996236,
5.18643854,
10.33152909
],
[
9.0714444,
8.6536297,
4.94945617
],
[
7.62158848,
0.29322601,
7.80167113
],
[
5.85183033,
2.59721985,
6.18738173
],
[
9.78258333,
2.42469231,
0.30122082
],
[
9.70675249,
0.74264188,
5.3223654
],
[
1.37983589,
10.00865274,
9.79314145
],
[
5.89061739,
6.49537841,
4.63660035
],
[
4.4816658,
10.19436437,
6.01935361
],
[
6.31115538,
2.78187431,
9.96300372
],
[
5.18495018,
6.47301523,
9.53493419
],
[
10.72978615,
5.86102879,
7.12274777
],
[
7.26263941,
4.99757968,
1.27203963
],
[
4.04512788,
0.97977857,
2.94144198
],
[
8.41069013,
7.87822037,
8.19810334
],
[
10.15664297,
6.21574027,
2.16222479
],
[
2.54628932,
2.09670917,
5.79912549
],
[
4.17907773,
9.44922273,
0.18179953
],
[
0.54978573,
2.81693916,
3.26997109
],
[
9.22864034,
10.61281035,
10.89660394
],
[
2.6092132,
7.51782055,
6.95532544
],
[
3.23117678,
1.22551495,
11.08292838
],
[
2.83447572,
4.13322511,
8.62081479
],
[
3.84106114,
4.323872,
0.73440553
],
[
7.23348779,
8.14352232,
0.26903424
],
[
7.53283878,
10.8855591,
2.25089167
],
[
3.32553064,
8.53229576,
3.79934947
],
[
8.50148062,
3.90606024,
4.69260708
],
[
0.89483038,
5.16196898,
8.69546327
],
[
7.57686247,
7.3538415,
4.942169
],
[
5.87737904,
0.17663054,
6.63257916
],
[
10.51205778,
10.11939038,
5.35540384
],
[
3.67439143,
8.24102104,
1.83689276
],
[
0.24084609,
4.89546689,
3.05727553
],
[
10.15876975,
2.41916406,
4.21499014
],
[
3.48731085,
6.14549672,
8.13958779
],
[
9.74297726,
7.53257627,
6.666958
],
[
8.09507603,
9.63045069,
7.34273786
],
[
1.13102785,
6.18618408,
5.98385676
],
[
8.40780427,
8.63917908,
10.05410396
],
[
9.51914702,
1.0728054,
7.25535632
],
[
1.49128571,
8.73160771,
8.10321019
],
[
3.5332012,
6.10828265,
11.03520094
],
[
2.79186335,
0.13947505,
6.59457996
],
[
9.6981162,
4.67416665,
0.65446807
],
[
1.76583506,
3.81871869,
4.75355384
],
[
2.65327915,
3.43710893,
10.52239623
],
[
5.022336,
1.48060829,
10.37732268
],
[
8.88301164,
0.77146075,
1.22966768
],
[
5.70886986,
3.83205505,
0.9337645
],
[
8.59593894,
9.5227931,
1.12971951
],
[
11.12163171,
9.90170371,
10.87350797
],
[
2.75907801,
5.25161314,
2.19888778
],
[
2.28932513,
8.55051843,
11.04073566
],
[
6.46288537,
4.45575942,
5.34842994
],
[
9.94910202,
7.53658082,
3.5781291
],
[
8.36965472,
10.49137807,
4.06282951
],
[
1.42869866,
0.78133808,
10.1230019
],
[
3.35715731,
10.60299182,
10.05095378
],
[
9.7042166,
6.03895826,
8.89238809
],
[
9.48508167,
4.63744973,
6.24240698
],
[
8.34699222,
6.85146314,
1.39919787
],
[
6.09120336,
9.68194429,
1.25967683
],
[
6.09297881,
5.98094008,
2.83514269
],
[
5.18413479,
8.59940273,
4.76456695
],
[
2.09342258,
8.93678713,
5.45758869
],
[
10.06545537,
0.98167797,
10.21277443
],
[
6.4885238,
6.14916828,
11.13188552
],
[
4.14897885,
8.74884823,
7.21432465
],
[
0.35247809,
11.00088464,
8.20871505
],
[
4.98727036,
4.36039587,
9.49386762
],
[
2.16644437,
1.49316472,
3.72690662
],
[
1.58703163,
2.70902235,
7.71697786
],
[
0.20977185,
6.45504657,
0.56101003
],
[
3.5099916,
11.16374909,
1.26659998
],
[
6.04116809,
0.76381534,
2.69595893
],
[
4.50561726,
1.92847644,
4.86440443
],
[
6.68912506,
6.90050968,
8.25691311
],
[
7.58926844,
0.06430098,
9.69888843
],
[
3.6117321,
6.66984296,
4.87021774
],
[
0.44912369,
1.00821268,
5.63847392
],
[
1.5698856,
7.41775173,
3.11824823
],
[
8.57864393,
4.8491135,
3.03028866
],
[
10.9053184,
3.33863123,
10.02269731
],
[
3.42201944,
2.39216279,
1.44360767
],
[
7.95647528,
3.31599411,
11.00263324
],
[
0.10999351,
2.48054756,
1.37586183
],
[
3.67694987,
10.55404839,
4.10847129
],
[
7.69209182,
1.98496478,
5.29818632
],
[
5.50927625,
8.3909459,
10.45472799
],
[
6.78102528,
2.31061132,
8.08459007
],
[
3.95598595,
3.34030222,
7.03560517
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4330"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158685471228138539006619
|
11586854712281385390066198969310460800629307699863582225251718878090337591125831673896275163301380916871903527186745429772211357955120993272728856410500705
| 2025-04-16T21:51:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.436683
|
[
[
0.64059345,
0.13184299,
0.19806793
],
[
0.84188975,
-0.13902151,
0.37201239
],
[
0.53155396,
0.39407684,
0.06969792
],
[
1.08689871,
1.46299018,
0.26290352
],
[
-0.63441374,
0.01161714,
-0.07348685
],
[
0.15551947,
0.04441112,
1.23268758
],
[
-2.12910525,
0.08385781,
0.8993636
],
[
0.67153696,
-1.00510775,
0.02583055
],
[
0.22249789,
0.8617447,
-0.34641941
],
[
0.59957892,
1.15908982,
-0.14516661
],
[
0.84820573,
-1.09300634,
0.32354456
],
[
0.30408992,
-1.39757058,
0.0637288
],
[
-0.9449329,
-0.02528877,
1.5708217
],
[
0.47796274,
0.13805069,
0.64421102
],
[
-0.31188447,
0.86399895,
0.08361096
],
[
0.37620068,
0.92189791,
0.23943202
],
[
0.7239324,
-1.18796785,
1.08889366
],
[
-2.00052597,
-0.22610228,
0.20607674
],
[
-1.22693914,
-1.1913236,
-1.51990063
],
[
-0.74180058,
-0.12542853,
-0.72744106
],
[
0.46180855,
-0.25571844,
-0.69998264
],
[
-0.20243732,
-0.7699395,
0.94533451
],
[
0.68223721,
0.00990275,
-0.12827777
],
[
0.69306689,
0.16121776,
0.12165845
],
[
0.1896422,
0.32676842,
-1.15021935
],
[
-0.56577099,
-0.98025647,
-0.26175232
],
[
0.28847488,
-0.1020358,
0.0984376
],
[
1.34743654,
0.00515407,
0.42789684
],
[
0.48757212,
0.24678279,
0.41311778
],
[
-0.05368626,
-1.75627882,
-0.57572074
],
[
0.18085834,
-0.43589836,
-0.89560543
],
[
0.3678951,
-0.62607231,
-0.26963774
],
[
-0.422939,
0.36900331,
-1.25250846
],
[
0.37499107,
0.70564403,
0.1197937
],
[
0.54434923,
-0.09143737,
0.23319402
],
[
-0.03462716,
-0.26245748,
0.24170038
],
[
-0.42011213,
-0.7780865,
-0.24686761
],
[
0.25631271,
-0.53664301,
0.40283026
],
[
-0.43636228,
-0.32944348,
-0.45556198
],
[
-0.20317559,
-0.48870624,
0.60059829
],
[
-0.34432647,
0.5283511,
-0.21899855
],
[
0.17145391,
-1.37503008,
-0.13091726
],
[
-0.33353505,
-0.09604893,
0.49581761
],
[
-0.30160549,
-0.22165152,
0.30421618
],
[
1.91571423,
0.32163878,
-0.71807375
],
[
0.15980706,
0.18284301,
-0.06153495
],
[
-0.03913632,
0.12642416,
-0.00185633
],
[
-0.01448493,
-0.24182722,
-0.5246886
],
[
0.60823276,
0.55051178,
-0.06740593
],
[
-0.22102994,
-0.24113117,
0.12557926
],
[
-0.15619297,
-0.11193585,
-0.37387714
],
[
0.15037159,
0.26705958,
-0.09861026
],
[
-0.3288786,
-1.02669184,
0.73700371
],
[
-1.05814351,
-0.36103301,
-0.78107119
],
[
-0.65370533,
0.33473219,
0.55408662
],
[
-0.76784943,
0.12121569,
0.61266986
],
[
-0.11886225,
0.45202471,
0.30550065
],
[
-0.0697546,
0.53272795,
-0.42043732
],
[
0.95459034,
0.40119595,
-0.24005455
],
[
0.40239456,
-0.72083355,
-0.42362826
],
[
-0.10666589,
0.28100261,
-0.0936644
],
[
0.8805861,
-0.29429462,
0.84831255
],
[
-0.58658035,
1.11782585,
-0.22297752
],
[
0.42146261,
-0.69425125,
0.48614261
],
[
-1.13435858,
-0.10620325,
-0.54119257
],
[
0.6760839,
0.42491355,
0.03107464
],
[
1.25419384,
0.29590657,
-0.30011799
],
[
0.267008,
0.20341257,
-0.41155564
],
[
-0.43174158,
0.88660291,
-0.42207043
],
[
0.31160135,
0.08358341,
0.23090417
],
[
-0.04722963,
0.44727647,
-0.23462918
],
[
-1.03187125,
1.14542682,
-1.27914598
],
[
-0.38003877,
0.59318742,
-0.6342127
],
[
-0.34583512,
-0.5207831,
-0.85116512
],
[
-0.13105346,
-0.1204251,
0.06886593
],
[
0.03237671,
0.7692496,
-0.12126192
],
[
-0.50912417,
0.35629194,
0.23441375
],
[
-0.1447709,
-0.30108742,
0.09986358
],
[
-0.72268444,
0.02774422,
-0.91629878
],
[
1.08340833,
0.45437952,
-0.25810581
],
[
0.23338994,
-0.65328015,
-1.14953393
],
[
0.58105966,
0.64004395,
0.06768791
],
[
0.50232896,
0.62420283,
-0.30139994
],
[
-0.64554411,
0.34456555,
0.17739764
],
[
0.19551537,
-0.10370024,
0.0961621
],
[
-0.16706365,
-0.7802663,
-0.86800797
],
[
-0.22793117,
-0.5569851,
1.04611664
],
[
-0.22615272,
0.40078182,
0.29230849
],
[
-0.81453232,
-1.28864788,
0.27645512
],
[
-0.58132841,
-0.06517924,
-0.20089851
],
[
0.89321388,
0.61068894,
0.73781619
],
[
-0.11497894,
0.99997187,
0.33083996
],
[
-0.1956038,
1.14868443,
-0.14183301
],
[
-0.01928529,
-0.29782797,
0.86454691
],
[
-0.25416925,
-0.43569836,
0.44288803
],
[
-1.53219988,
0.82843937,
1.46021177
]
] |
[
[
0.044044107530894265,
0.0010337617891172264,
0.0029530265256508233
],
[
0.0010337617891172264,
0.04644037893453202,
0.007727207630715666
],
[
0.0029530265256508233,
0.007727207630715666,
0.03190201591786952
]
] | true
| null | null | null | null | null | 2.312785
| 0.99091
| null |
CO_1015763353857789045137208
|
10157633538577890451372084682121666277533543951646705004189291342588601618245173430479139088064214063516089711048872295383744521570210667309235713444097434
|
8161576851731401510628521747986818317178377737200663598350409575699884546726407652681456058653301914718185348552448000114416819043386772744937961476695658
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.3216708,
1.52517546,
8.31543772
],
[
1.02347563,
10.27497628,
6.36641107
],
[
1.95326833,
5.60854442,
4.00590305
],
[
2.1602786,
7.16557325,
0.87768923
],
[
11.27634851,
5.05411391,
10.3053891
],
[
9.11149674,
8.43520536,
4.73175533
],
[
7.83688133,
0.45482438,
8.21282519
],
[
5.71906816,
2.6159809,
6.54137186
],
[
9.65584599,
2.34184927,
11.31680623
],
[
9.73683721,
0.57065488,
5.17692636
],
[
1.30730569,
9.80982784,
9.66787684
],
[
5.71986349,
6.44360938,
4.44000975
],
[
4.6145058,
10.63356631,
5.93601162
],
[
5.84465249,
2.54025351,
10.34205991
],
[
5.30032829,
6.42024026,
9.69557589
],
[
10.91650339,
5.87259502,
7.01830631
],
[
7.12890674,
4.79220539,
1.3614622
],
[
4.21618518,
1.18802421,
3.09265818
],
[
8.63304017,
7.86948552,
8.56121149
],
[
10.16794204,
5.89266577,
2.16651246
],
[
2.41341997,
2.05278166,
5.9171836
],
[
4.75714916,
10.28713606,
11.29961783
],
[
0.86428501,
2.58242368,
3.00110317
],
[
9.30764979,
10.36308597,
11.10634089
],
[
2.9541211,
7.53849325,
6.76602632
],
[
2.33282064,
1.35315967,
0.15530821
],
[
2.84046622,
4.25990422,
8.59109556
],
[
3.51473562,
4.30401571,
0.51943046
],
[
7.13888547,
8.10169951,
0.59671319
],
[
7.57325956,
11.17563855,
2.39811703
],
[
3.38028047,
8.80469193,
3.39616156
],
[
8.45187588,
3.86340935,
4.81519713
],
[
1.00603786,
5.19182472,
8.49427322
],
[
7.47479681,
7.2904794,
4.8578223
],
[
6.0817655,
0.41170071,
6.78594752
],
[
10.60920903,
10.00664503,
5.35605268
],
[
3.25433461,
8.98194808,
1.42485625
],
[
0.24999776,
4.77236135,
3.07546932
],
[
10.70854642,
1.89150414,
4.0267041
],
[
3.6886644,
6.24816749,
8.13356149
],
[
9.70266989,
7.50253302,
6.61861016
],
[
8.21810793,
9.90771256,
8.13667667
],
[
1.21257014,
6.37026821,
5.85774096
],
[
8.49812968,
8.5875485,
10.42698056
],
[
9.19716866,
1.11643607,
7.11084517
],
[
1.62552922,
8.76031646,
7.76142278
],
[
3.74877492,
6.29198306,
11.21349035
],
[
2.90657823,
0.09058191,
6.6930844
],
[
9.92311814,
4.32653274,
0.44196319
],
[
2.04005869,
3.62918153,
4.61826359
],
[
1.87328487,
4.26907051,
10.60574286
],
[
3.69162345,
2.343103,
10.51132216
],
[
8.85016569,
0.76599288,
1.09390499
],
[
5.47110677,
3.68344533,
0.86371151
],
[
8.59250552,
9.47198051,
1.40760802
],
[
11.16685588,
10.02271793,
10.95210979
],
[
2.73281554,
5.32335798,
2.04611184
],
[
1.64254575,
8.00699715,
10.51608657
],
[
6.62228332,
4.13672254,
5.66084797
],
[
10.10246369,
7.45445483,
3.47497025
],
[
8.44190395,
10.44759672,
4.10603317
],
[
1.03263149,
1.08058268,
9.91865849
],
[
2.99631099,
10.55856876,
10.41163174
],
[
10.07092777,
6.41832545,
8.94924805
],
[
10.00090412,
4.43966738,
6.06895098
],
[
8.19705252,
6.62285829,
1.57548546
],
[
6.09302526,
9.7964592,
1.49885362
],
[
6.08975861,
5.10362281,
3.07914338
],
[
5.06444692,
7.77047555,
3.27307176
],
[
2.30421873,
9.12272648,
5.21560194
],
[
9.08575815,
0.69684557,
9.87078332
],
[
6.55737598,
6.06254922,
11.29476629
],
[
4.60287035,
8.75318314,
6.705713
],
[
0.19259829,
10.80327755,
8.22970474
],
[
4.7846521,
4.39228402,
9.62864294
],
[
2.1229799,
1.11628708,
3.88530133
],
[
1.70189527,
2.6586736,
7.76380596
],
[
0.20052275,
6.34201027,
0.64218253
],
[
3.82599657,
0.32191549,
1.35134683
],
[
6.11736759,
1.05666725,
2.86671044
],
[
4.40571758,
1.73303579,
5.1960341
],
[
6.96278573,
6.8010173,
8.57069104
],
[
5.82045665,
0.47726199,
10.52004557
],
[
3.76932434,
6.25611574,
5.12622957
],
[
0.42031615,
1.01245288,
6.21055836
],
[
1.85274892,
7.49663916,
3.12266257
],
[
8.76507441,
4.46984046,
2.87359451
],
[
10.57638142,
3.06409853,
9.5469213
],
[
2.86300523,
2.73834187,
1.75422125
],
[
7.70861915,
3.05001001,
11.27551013
],
[
0.20661193,
1.89912168,
1.07618217
],
[
4.41469806,
10.52418958,
3.94024988
],
[
8.20489439,
1.9065064,
4.84001361
],
[
5.57251985,
8.51293514,
10.45569916
],
[
6.63669507,
2.42400631,
8.41057604
],
[
4.00344147,
3.34212549,
6.98552912
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_551"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1158669413579898990830539
|
11586694135798989908305392088045222843916237214849731160489863670310653209019394825175343806544359887774093545402455068195850916743069425307210663505667221
| 2025-04-16T16:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.635868
|
[
[
-0.31208125,
0.50151109,
-0.60465723
],
[
-0.68424319,
-0.37492115,
-0.29090988
],
[
-0.55250496,
0.39499877,
-1.44151444
],
[
-0.96313919,
0.23866888,
-1.80250568
],
[
0.37296841,
1.21426716,
-0.2046486
],
[
1.16323757,
-0.07210437,
-1.50005543
],
[
0.4387416,
-0.17743729,
-0.11326042
],
[
0.83766551,
-0.05573339,
-0.78936067
],
[
0.705462,
-1.24984901,
0.68581416
],
[
1.98574987,
-0.44038346,
-0.1883034
],
[
-1.00874834,
-0.34517404,
-0.31154049
],
[
1.2038115,
0.61719559,
-0.0304922
],
[
-0.48618752,
0.14052818,
0.82372674
],
[
-0.42715789,
0.03867964,
0.38554475
],
[
0.40212742,
1.31613173,
-0.04724522
],
[
-0.33952304,
0.56667328,
-0.36037812
],
[
-0.21510489,
0.37891738,
-0.11256809
],
[
-0.05992306,
0.32116982,
-0.63670618
],
[
-0.88259648,
0.74056728,
0.23624492
],
[
0.30541988,
0.83801257,
0.21407519
],
[
-0.1117464,
-1.14631551,
0.27209323
],
[
0.61777613,
-0.44663103,
-0.09162646
],
[
-0.38356643,
-0.8510846,
-1.09096379
],
[
-0.38704605,
-0.75718289,
1.22534302
],
[
-0.34190187,
1.01161523,
0.20015322
],
[
0.25572823,
0.67975198,
0.60497562
],
[
-0.45667074,
-0.02441514,
0.44376786
],
[
-0.31618942,
-1.62298025,
1.02569296
],
[
-0.11971049,
-0.1106171,
0.08029198
],
[
0.82503424,
-0.34287236,
-0.08425838
],
[
0.56276849,
0.79466172,
0.15348843
],
[
0.30796568,
0.0982744,
1.99443643
],
[
0.32614992,
-0.13027523,
0.10196989
],
[
-1.29527259,
-0.89460933,
0.12267777
],
[
-0.16493975,
0.82221153,
-0.08855073
],
[
-0.04435014,
-0.08286162,
0.26148218
],
[
-0.42960461,
-1.09488204,
0.89973778
],
[
0.82682796,
-0.62931631,
0.39790279
],
[
-0.19199737,
0.97417744,
0.55150114
],
[
0.12609578,
-0.78145002,
-0.11715607
],
[
-0.57352152,
0.28702427,
-0.22939453
],
[
0.03804618,
0.01956912,
-0.51762275
],
[
0.59343344,
-0.25115587,
0.13746931
],
[
0.3698583,
-0.16511118,
0.07277655
],
[
0.09088697,
0.14838038,
0.27585625
],
[
-0.63684545,
-0.17883594,
-0.0439362
],
[
0.52208717,
0.19317688,
0.02122115
],
[
0.19643248,
-0.2436401,
-0.23956074
],
[
-0.18104659,
-0.50868757,
0.35146487
],
[
-0.36940946,
-0.41148801,
0.15450754
],
[
0.44125288,
-0.49093145,
-0.05751188
],
[
-0.98535721,
-0.44379575,
-0.05539167
],
[
0.29243854,
0.51879847,
-1.20702512
],
[
0.14532752,
-0.04781077,
0.11421722
],
[
0.47312612,
0.46060541,
-0.28192804
],
[
0.50500616,
-0.01957619,
-0.44071015
],
[
0.08077459,
1.22832161,
-0.63415875
],
[
0.22659685,
-0.21701023,
0.17987312
],
[
-1.57117374,
-0.26916927,
0.46194704
],
[
-0.25814529,
0.89057157,
0.4012081
],
[
-0.4404611,
-0.633683,
-0.16305432
],
[
0.10784442,
0.17923825,
-0.42772701
],
[
0.89201972,
0.78885209,
0.6524545
],
[
-0.00755958,
-0.42620761,
1.14661105
],
[
0.35605939,
-0.41598788,
-0.00848015
],
[
-0.60245436,
-0.50582366,
0.0521915
],
[
-0.96022745,
-0.69624898,
-0.44304901
],
[
0.47561186,
-0.18923633,
0.39855358
],
[
-0.3653735,
0.15126984,
-0.38017255
],
[
0.84217214,
-0.56095787,
-0.24618765
],
[
-0.02244007,
0.81181765,
0.13607388
],
[
0.50322818,
-0.31368244,
-0.00685407
],
[
-0.5799859,
-0.14118884,
-0.00258033
],
[
-0.75191164,
-0.17717066,
0.13202973
],
[
-0.72111976,
1.1559441,
0.11652053
],
[
0.23072115,
-0.25953612,
0.04404585
],
[
-0.46087968,
-0.65250829,
0.31096138
],
[
0.30429158,
-0.41504859,
0.36605156
],
[
-0.60346172,
0.69265472,
-0.09664412
],
[
-0.18739287,
0.64223995,
0.78007212
],
[
0.60715217,
0.35740665,
0.32091512
],
[
-0.01824192,
-0.43760469,
0.78604624
],
[
-0.22449157,
-0.45804182,
0.10848048
],
[
0.00202844,
-0.03429051,
0.48103781
],
[
0.59624118,
0.71720927,
0.28049267
],
[
0.3670266,
0.50743112,
-0.52705387
],
[
-0.43489152,
0.68342573,
-2.36156
],
[
-0.28513052,
-0.63737455,
0.25667409
],
[
0.07275321,
-1.07460139,
0.1819185
],
[
0.22818198,
0.11311795,
0.44162754
],
[
-0.17440603,
0.13837144,
0.48987173
],
[
0.08105358,
0.00053206,
-0.48765175
],
[
-0.46966889,
0.27001451,
-0.25337129
],
[
-0.06014301,
0.11710636,
-0.36118822
],
[
0.49060109,
-0.40591328,
-0.73640772
],
[
0.67071461,
0.43167443,
-0.22376309
]
] |
[
[
0.04110406047313108,
0.00263076520108962,
-0.00108613766884895
],
[
0.00263076520108962,
0.03250491846772553,
0.007279810589282069
],
[
-0.00108613766884895,
0.007279810589282069,
0.028108470892249833
]
] | true
| null | null | null | null | null | 2.496631
| 0.923385
| null |
CO_1200548228176056473772129
|
12005482281760564737721298001747059949646423549283512908916775674737487730825819045396639481177413164518151955745138008778550325965495502739963303514859681
|
12535844272178214962484278703339885060004383024140851533813586698399878570619845939822640124436403978420650214008622362448601251527821121775405049445188227
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31759726,
1.41141894,
8.34113179
],
[
1.1903257,
10.34653032,
6.39869474
],
[
1.9796817,
5.61374446,
4.16753099
],
[
2.228134,
7.17423537,
0.97936776
],
[
11.21081374,
5.03759248,
10.19973775
],
[
9.25074508,
8.43693334,
4.9073832
],
[
7.7600118,
0.3795343,
8.23771406
],
[
5.65439455,
2.5993532,
6.63698069
],
[
9.59709105,
2.47300854,
11.21528291
],
[
9.76274585,
0.59073741,
5.09864845
],
[
1.43310541,
9.77265479,
9.73994649
],
[
5.75648015,
6.54219789,
4.44358253
],
[
4.65536356,
10.65993584,
5.91715222
],
[
5.83183639,
2.49719011,
10.38971166
],
[
5.21631559,
6.33981744,
9.70190764
],
[
10.86223257,
5.92244459,
6.96441945
],
[
7.21399802,
4.78078339,
1.30488321
],
[
4.10666388,
1.14385755,
3.07591117
],
[
8.49893725,
7.74102189,
8.49247227
],
[
10.17727533,
5.77961271,
2.11070241
],
[
2.4223736,
2.13833779,
5.93727645
],
[
4.724817,
10.2604007,
0.09156181
],
[
0.89860607,
2.66766382,
2.96068545
],
[
9.32143004,
10.3916208,
11.06730889
],
[
3.04570228,
7.57569439,
6.66917758
],
[
2.28409598,
1.27903427,
0.1118749
],
[
2.74015301,
4.33283526,
8.57802828
],
[
3.53765677,
4.32264671,
0.56274798
],
[
7.21285283,
8.11823646,
0.62838155
],
[
7.57816197,
11.11526949,
2.39719458
],
[
3.30648533,
8.77077239,
3.37089632
],
[
8.36925638,
3.90174357,
4.70445213
],
[
0.90692502,
5.27107085,
8.30472824
],
[
7.46914359,
7.66367821,
4.88451699
],
[
6.21640113,
0.2673603,
6.80291296
],
[
10.70894862,
9.98024027,
5.40585014
],
[
3.29885114,
8.97297485,
1.35071544
],
[
0.20572403,
4.65994546,
3.14283359
],
[
10.8344967,
1.37164893,
3.59707347
],
[
3.56430603,
6.32771306,
8.20855485
],
[
9.74013014,
7.64634015,
6.74124361
],
[
8.14414261,
9.80222991,
8.32562424
],
[
1.15462492,
6.55383663,
5.8739421
],
[
8.42584046,
8.50984025,
10.41876879
],
[
9.33947711,
0.93021586,
7.18671839
],
[
2.1606288,
8.96711623,
7.83047595
],
[
3.66529595,
6.23182506,
11.22920965
],
[
2.97855305,
0.15552619,
6.66069457
],
[
9.84080748,
4.46710913,
0.31423994
],
[
2.07122674,
3.77834924,
4.8474757
],
[
1.85934147,
4.40262801,
10.46864181
],
[
3.73309867,
2.43544621,
10.64230468
],
[
8.88394044,
0.67422148,
1.16989387
],
[
5.44706388,
3.76654679,
0.82372533
],
[
8.59059185,
9.42780467,
1.45772339
],
[
11.14744405,
10.0271522,
11.05468086
],
[
2.81870668,
5.1272345,
2.27262628
],
[
1.67648037,
8.05363502,
10.59894751
],
[
6.65281329,
4.14054241,
5.6850496
],
[
10.0692007,
7.07686026,
3.68559613
],
[
8.49730772,
10.58794153,
4.17831491
],
[
0.95639086,
0.98036612,
10.00364848
],
[
3.00127832,
10.72320448,
10.33353737
],
[
9.96076352,
6.27049973,
8.83218852
],
[
9.6794204,
4.73472084,
5.95226216
],
[
8.39220472,
6.59326381,
1.45355978
],
[
6.25422687,
9.92125047,
1.45219162
],
[
6.18461449,
5.37988315,
2.94553421
],
[
5.0825103,
7.94410103,
3.35068961
],
[
2.24146367,
9.1163646,
5.17282178
],
[
9.16687978,
0.73157846,
9.83774069
],
[
6.46732157,
6.13687833,
11.28154357
],
[
4.72911656,
8.72429392,
6.34996135
],
[
0.35969762,
10.7048378,
8.19856649
],
[
4.93093156,
4.32967194,
9.50441872
],
[
2.1905856,
1.39463977,
3.9724632
],
[
1.51451582,
2.80317364,
7.74003724
],
[
0.22764354,
6.31915143,
0.62506018
],
[
3.62818011,
0.17014777,
1.36968496
],
[
6.04708302,
1.03872962,
2.5383481
],
[
4.50485829,
1.69476524,
5.14518391
],
[
6.72936774,
6.95487124,
8.36898016
],
[
5.88770434,
0.48294512,
10.51028868
],
[
3.7516584,
6.32330847,
5.02280345
],
[
0.46321199,
0.98948516,
6.19231529
],
[
1.83245804,
7.39857329,
3.03999627
],
[
8.79406118,
4.23947613,
2.85796403
],
[
10.56733852,
3.16906807,
9.5183211
],
[
2.78166415,
2.66060653,
1.76417256
],
[
7.66466751,
3.07820813,
11.16575635
],
[
0.36160483,
2.16276204,
0.96516968
],
[
4.2079631,
10.60827026,
3.9755352
],
[
8.3708688,
2.01296996,
4.95208995
],
[
5.46298915,
8.45756162,
10.74613764
],
[
6.51331898,
2.31104116,
8.47648174
],
[
3.86062478,
3.17088193,
7.20627262
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_479"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1160697390010100426817915
|
11606973900101004268179158183701451388147829577472283926617217002644728808095713123074469552523947249938202862334305486418989477071734471723532782627840105
| 2025-04-16T16:56:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.831306
|
[
[
0.9856902,
0.03013556,
0.67752003
],
[
0.1190756,
0.66217848,
-0.00161944
],
[
0.02501006,
-0.55718229,
-0.43602565
],
[
0.02370488,
0.12575425,
0.34150024
],
[
0.45960026,
0.47197819,
0.15139457
],
[
1.41831301,
-0.57854505,
1.31470866
],
[
-0.8088732,
-1.1350196,
-1.01807335
],
[
-0.53323718,
0.5899328,
-0.55903558
],
[
-0.52550125,
-0.48223873,
1.14932038
],
[
0.88573191,
-0.92658853,
-0.05380103
],
[
-0.25643404,
0.65514199,
0.74387179
],
[
-0.79298649,
-0.00471585,
0.29824049
],
[
-0.48788546,
0.16379034,
0.61721198
],
[
0.214135,
1.85524193,
1.35138854
],
[
0.48277208,
0.23055,
-1.43285317
],
[
-0.59523667,
0.83019795,
0.67319644
],
[
-0.664531,
1.03843854,
-1.32144059
],
[
-0.62965379,
-0.61179201,
0.86559768
],
[
-1.14043494,
-0.53190942,
0.27580897
],
[
0.43355464,
0.71200783,
-0.79588091
],
[
-0.68382033,
-0.03347916,
0.1412155
],
[
-0.43113464,
0.30769707,
0.11686967
],
[
0.0958383,
-0.61519271,
0.83184448
],
[
1.03495285,
-0.45170094,
0.26990553
],
[
0.99145693,
-0.65825148,
-0.29894808
],
[
-1.39627712,
-0.52215415,
1.53358436
],
[
0.90606316,
0.39587862,
0.15741919
],
[
0.71423701,
-2.27610295,
0.59385949
],
[
-0.99672002,
-0.93382977,
0.44930338
],
[
0.14601405,
-0.09100888,
-0.62987498
],
[
0.50381627,
0.98932256,
-0.73740405
],
[
-0.46373309,
-0.16769847,
-0.39864258
],
[
-0.62541759,
0.34670322,
0.24371382
],
[
-1.31471724,
-0.88619551,
-0.10439549
],
[
1.11626933,
0.71722159,
0.38481951
],
[
-0.46495685,
-0.32106587,
-0.69353313
],
[
-0.0875159,
-0.00193488,
0.26840637
],
[
0.47006187,
-0.80235425,
0.11450707
],
[
0.72234753,
-0.07862638,
-0.28570772
],
[
0.23829025,
-0.89540177,
0.38381982
],
[
0.9929782,
-0.58519507,
-0.90507215
],
[
-0.22918926,
1.88617103,
0.24811489
],
[
0.63740191,
-0.31226723,
-1.05238367
],
[
0.59682053,
0.47873556,
0.25379714
],
[
-0.10099006,
0.14629336,
0.02294934
],
[
-0.68417479,
0.86695255,
0.28642726
],
[
0.04820344,
0.98864833,
-1.34350944
],
[
0.18124242,
-0.5329551,
0.5064124
],
[
0.29564516,
-0.40714679,
-0.28648223
],
[
-0.67346535,
1.03232901,
-0.36005369
],
[
0.13008172,
-0.42511331,
0.83980569
],
[
0.51906749,
-0.74739109,
-0.6155391
],
[
-0.07889556,
-0.43918563,
0.44839849
],
[
0.64912819,
0.41172349,
0.51729528
],
[
-0.62268395,
1.01173209,
-0.08232038
],
[
0.07093712,
0.26902126,
-0.52654729
],
[
-1.02691532,
-0.01016553,
-0.19410776
],
[
-0.75750176,
0.92917671,
-0.27072516
],
[
0.013204,
0.28192239,
0.31191241
],
[
0.15981077,
0.23583807,
-0.12411419
],
[
-0.72336188,
1.53850601,
-0.92878208
],
[
-0.42004125,
0.41675258,
-0.47647785
],
[
-0.14526725,
-0.25479422,
-0.28847704
],
[
-0.79425943,
0.33301657,
0.52383922
],
[
0.53660028,
-0.11304831,
0.64830902
],
[
-0.47101275,
-0.09088369,
0.38633206
],
[
1.38666567,
0.49606218,
0.41794744
],
[
0.4539787,
0.22913309,
0.08369081
],
[
-0.14607756,
-0.96456874,
-0.27742554
],
[
-0.83101228,
0.25469532,
-0.41325285
],
[
-0.99353606,
-1.1852037,
-0.29773888
],
[
0.02490673,
0.00350403,
1.01494455
],
[
0.22216074,
-0.24051442,
0.39038495
],
[
0.20353953,
-0.20273515,
0.31388951
],
[
-0.33002518,
-0.26092121,
-0.35127382
],
[
-0.52017375,
1.15965792,
-0.82004783
],
[
-0.35574335,
-0.63855895,
-0.50807684
],
[
0.3190781,
-0.33326214,
-0.15491204
],
[
0.1251472,
-0.7758056,
-0.49541731
],
[
0.37178728,
-0.60967828,
-0.02678083
],
[
1.29933503,
0.02093012,
-0.05982814
],
[
-0.31433386,
0.06580895,
0.26847505
],
[
0.54504757,
0.26043719,
-0.63181493
],
[
0.21911811,
0.63597233,
-0.09460631
],
[
-0.97762815,
-0.18544592,
0.31655727
],
[
0.77091084,
0.04739252,
0.20829123
],
[
-0.01328013,
0.31577673,
-0.53205938
],
[
0.56114661,
0.60144814,
-0.42777569
],
[
-0.59634002,
0.12365989,
0.06614574
],
[
-0.52546203,
-0.30035183,
-0.46257147
],
[
0.21037958,
-0.16030667,
0.1200523
],
[
0.12223425,
0.48428605,
-0.35020115
],
[
-0.10533008,
-0.80105423,
0.68322545
],
[
1.00507203,
-0.30952062,
-0.07049254
],
[
0.31225255,
-0.73376547,
-0.44344374
],
[
0.42554237,
-0.48531285,
-0.12774342
]
] |
[
[
0.02910008674119832,
-0.007488823500625632,
0.0018175024165225917
],
[
-0.007488823500625632,
0.019119013323702597,
0.005535789715600375
],
[
0.0018175024165225917,
0.005535789715600375,
0.022105059373738682
]
] | true
| null | null | null | null | null | 2.458343
| 1.004471
| null |
CO_2468769276473269848279561
|
2468769276473269848279561225095256665207829460579599243961342518549867781822077014539577686345903132788555952249092869962958486617590038448006789742820614
|
2506316593358824711572606176569122491960934115328426769977873811441754539989867390301292995533148177165560745734887707323417797974983992599623949884551751
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.3243167,
1.48050655,
8.50598684
],
[
1.04049386,
10.32208013,
6.42565397
],
[
1.95542423,
5.64047268,
4.23522415
],
[
2.18717835,
7.02056213,
1.10797538
],
[
10.85629147,
5.28830888,
10.23149912
],
[
9.13712215,
8.69509336,
4.79486908
],
[
7.54033906,
0.23689797,
7.97206112
],
[
5.77177697,
2.43140224,
6.16660571
],
[
9.75248105,
2.56983723,
0.10178265
],
[
9.65691199,
0.81567546,
5.43270084
],
[
1.39837115,
9.93329854,
9.78142523
],
[
6.0454808,
6.45318331,
4.54906643
],
[
4.55994642,
10.25512271,
5.79333235
],
[
6.2880006,
2.82854424,
9.93244259
],
[
5.28997217,
6.43100956,
9.65578945
],
[
10.88531223,
5.96364122,
7.04686074
],
[
7.36530565,
4.9127372,
1.25632725
],
[
3.89495955,
1.01238309,
2.8780034
],
[
8.40113388,
7.89670329,
8.18902135
],
[
10.11794586,
6.02779979,
2.2566677
],
[
2.47850496,
2.04083137,
5.90299912
],
[
4.16417982,
9.49719704,
0.30927363
],
[
0.55884269,
2.83041634,
3.29037085
],
[
9.20436439,
10.64736911,
10.93950985
],
[
2.80322462,
7.64553575,
7.09784837
],
[
3.14483155,
1.25687072,
10.91528059
],
[
2.78629703,
4.20471288,
8.52781254
],
[
3.71678661,
4.31274751,
0.76497469
],
[
7.32248538,
8.18239956,
0.32541836
],
[
7.40267357,
10.9811276,
2.28995347
],
[
3.37680196,
8.36648642,
3.83159008
],
[
8.51469722,
3.86117517,
4.81616604
],
[
0.96474822,
5.25290856,
8.65457968
],
[
7.72464151,
7.39636187,
4.97388914
],
[
5.81587577,
0.27932793,
6.58713508
],
[
10.58827247,
10.26607238,
5.51032061
],
[
3.71568844,
8.22589337,
1.86343756
],
[
0.15378268,
4.92153143,
3.32909084
],
[
10.12264989,
2.41402191,
4.28718181
],
[
3.58922866,
6.24443973,
8.27645296
],
[
9.8207373,
7.71528613,
6.71611965
],
[
7.95249283,
9.59534437,
7.29788995
],
[
1.24881541,
6.3961798,
6.14637623
],
[
8.33348049,
8.71474288,
10.03009596
],
[
9.34993632,
1.00038373,
7.42086316
],
[
1.5379953,
8.69245256,
8.09488864
],
[
3.51574406,
6.04980257,
11.25850288
],
[
2.81058736,
0.05569743,
6.34999863
],
[
9.60633336,
4.77309097,
0.50320122
],
[
1.94799759,
3.66278317,
4.80428983
],
[
2.73980157,
3.43842713,
10.33766234
],
[
4.96513366,
1.64691613,
10.52736242
],
[
8.66030949,
0.7761513,
1.06604925
],
[
5.60973357,
3.9407596,
0.75731796
],
[
8.62440059,
9.48547877,
1.21729116
],
[
11.04231613,
9.80409316,
10.82657394
],
[
2.97531575,
5.23631678,
2.38874432
],
[
2.35492856,
8.46694725,
11.05799543
],
[
6.5415486,
4.35906068,
5.26449507
],
[
10.06495506,
7.53863804,
3.5535152
],
[
8.41502017,
10.45137773,
4.0973383
],
[
1.41659485,
0.79028401,
9.93136821
],
[
3.39778429,
10.65383567,
10.12872367
],
[
9.89626462,
6.28107168,
8.8385248
],
[
9.69830971,
4.80596978,
6.01487164
],
[
8.42580953,
6.83101942,
1.39504536
],
[
6.02972978,
9.65933549,
1.26596382
],
[
6.12701924,
5.8778022,
2.73476026
],
[
5.27029081,
8.56094037,
4.68902309
],
[
2.30515875,
8.89998818,
5.49907173
],
[
10.1920767,
1.05098344,
10.21418587
],
[
6.83561333,
6.1516217,
10.93730274
],
[
4.26746103,
8.96291353,
7.21433813
],
[
0.23352403,
10.80999201,
8.17927929
],
[
5.17319554,
4.39028764,
9.46349604
],
[
1.90776568,
1.2949984,
3.86281773
],
[
1.55349129,
2.75650371,
7.83788207
],
[
0.25285202,
6.38904037,
0.63473799
],
[
3.42327215,
11.28461308,
1.23276892
],
[
5.91940657,
0.90245155,
2.70848726
],
[
4.27403534,
1.84369423,
4.87684643
],
[
6.74174834,
6.86394276,
8.23844232
],
[
7.49921709,
11.31097808,
9.86411044
],
[
3.7626594,
6.43460058,
4.86976512
],
[
0.42807395,
1.14434075,
6.16893235
],
[
1.59198627,
7.3514649,
3.13468934
],
[
8.64129182,
4.58308567,
2.98283812
],
[
10.56469522,
3.36529408,
9.73877683
],
[
3.31485333,
2.40338596,
1.4671651
],
[
7.83317634,
3.20095724,
11.23244922
],
[
11.21351935,
2.62786209,
1.47956925
],
[
3.73615346,
10.40718761,
3.88031452
],
[
7.80201521,
2.03423179,
5.31115775
],
[
5.27076813,
8.26117518,
10.5403777
],
[
6.70257245,
2.28639361,
8.04904383
],
[
3.96872139,
3.22862967,
7.04200059
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4991"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1160715572207217370311124
|
11607155722072173703111249961225814154421697270304414993168055772139639535857580878850920236709144459343005520036591497692423616051767585094360532059823615
| 2025-04-16T21:13:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.814681
|
[
[
-0.65043394,
0.33786786,
-0.85537804
],
[
0.03243008,
0.48026902,
-2.28811459
],
[
0.6116053,
0.32270532,
0.21566121
],
[
0.1779133,
1.24081036,
-0.39952085
],
[
0.45507233,
0.64873744,
0.41175363
],
[
-1.93017357,
-0.95187262,
0.91889874
],
[
0.55015002,
-0.655081,
-0.2002588
],
[
1.39746916,
-0.40741058,
-1.340256
],
[
-0.48799492,
-0.10480534,
-0.67931884
],
[
-0.48839879,
0.15359818,
0.53193904
],
[
-0.06579633,
0.44371472,
0.19366004
],
[
0.3673405,
0.7244672,
-0.31492086
],
[
-0.40246138,
-0.81175649,
0.59997393
],
[
-0.32607652,
0.68186395,
0.48810904
],
[
-0.35294588,
0.34667559,
-0.46603425
],
[
0.09066668,
-0.28448111,
0.70626138
],
[
0.50021567,
0.82354851,
1.62130177
],
[
0.19073464,
-1.25721947,
0.00923143
],
[
1.05291961,
0.39959626,
0.5203077
],
[
-0.62533198,
0.20448484,
-1.11884937
],
[
-0.90435354,
-0.68955204,
-1.03341465
],
[
0.72580402,
-1.16621764,
1.12048641
],
[
-0.36631762,
-0.42604353,
0.03631824
],
[
0.34655467,
0.97902062,
-1.22045778
],
[
0.03764444,
-0.10414798,
0.71927436
],
[
-0.12795222,
0.15563762,
0.10777435
],
[
-0.3602074,
-0.83563343,
1.0184383
],
[
-0.32703501,
-0.93990285,
-1.65102617
],
[
-0.40055809,
-1.09614745,
0.49198473
],
[
0.15178867,
-1.48477603,
0.64735978
],
[
1.97810363,
0.70436345,
-0.62320988
],
[
0.65418536,
0.54698258,
1.22941306
],
[
0.25049244,
0.02090309,
0.23250885
],
[
0.62245037,
0.1155305,
-0.50843373
],
[
0.58231758,
0.62664788,
0.68472522
],
[
0.09835822,
-0.15702944,
0.47552129
],
[
-0.40213235,
-0.1310133,
0.59962942
],
[
1.38504113,
-0.21212849,
0.07732418
],
[
1.07820572,
-0.31335755,
-0.60105852
],
[
-0.74221878,
0.60167517,
-0.96610373
],
[
-0.05685509,
0.76647292,
0.0973417
],
[
-0.811552,
1.07896685,
-0.47421004
],
[
0.33995662,
-0.23940695,
-0.1263567
],
[
-0.0085779,
-0.23502865,
-0.36571097
],
[
0.27445296,
-0.19120016,
-0.19705376
],
[
-0.4514266,
0.82028731,
0.00220741
],
[
0.60038601,
1.23176144,
0.04128676
],
[
0.60290357,
0.05672685,
-0.2144681
],
[
-1.16344949,
-0.22633407,
0.75212604
],
[
-0.0470587,
-0.29963898,
0.05603312
],
[
-1.21626765,
-0.29476024,
-0.92185467
],
[
1.30115707,
0.60018356,
0.16365065
],
[
-0.04395091,
0.0951779,
0.40051041
],
[
-0.32143897,
-0.49418998,
-0.15609902
],
[
-0.54501201,
0.37608949,
0.67037182
],
[
-0.41145244,
-0.09733523,
0.13682662
],
[
-0.91858657,
0.20318532,
0.63993917
],
[
0.13456203,
-0.57343885,
0.57187004
],
[
-0.60148254,
0.49493159,
0.23065091
],
[
0.33708681,
0.2939371,
0.10089677
],
[
0.28270537,
0.44978166,
-0.16969697
],
[
0.97061406,
0.23148182,
0.83018403
],
[
-0.44319216,
-1.05979397,
0.02103196
],
[
-0.31505421,
-0.47986709,
-0.61470237
],
[
-0.05594874,
0.20784097,
-0.29342877
],
[
0.90964939,
-1.09581953,
0.34363006
],
[
0.53436045,
0.60351034,
-0.60236325
],
[
0.66650312,
-0.55166892,
-0.9845744
],
[
-1.56072886,
-0.06420158,
0.25431348
],
[
0.56054165,
-0.25801748,
0.03904417
],
[
-0.22957322,
0.29236852,
0.33069166
],
[
0.07781096,
-0.24934177,
-0.15366331
],
[
-0.56705469,
0.82689797,
-0.23582447
],
[
0.08453283,
-0.7989246,
0.85315047
],
[
1.27126291,
0.03706424,
-0.0774965
],
[
0.07693787,
1.00297332,
-0.46935293
],
[
0.19332684,
0.76575625,
-0.17864886
],
[
0.59858159,
0.43125014,
-0.18011938
],
[
-0.29293631,
0.30549183,
-0.19839367
],
[
-0.67601525,
0.70968451,
-0.19231041
],
[
-0.31611587,
-0.08260323,
0.43869072
],
[
-0.39228743,
-0.49487088,
-0.04634043
],
[
0.03630792,
-1.28460142,
-0.0627854
],
[
-0.2947413,
0.10051703,
-0.36843028
],
[
-0.32076543,
-0.20092655,
-0.3212787
],
[
-0.61865058,
-0.94745797,
0.20579033
],
[
-0.56608759,
-0.06531064,
-0.96191302
],
[
0.02651936,
-0.65347438,
-0.48725971
],
[
-0.21121682,
0.94537983,
0.25560537
],
[
1.01709035,
0.53645566,
0.12245494
],
[
0.45576634,
0.28014885,
0.50746169
],
[
-0.25250904,
-0.68467959,
0.17809962
],
[
-0.16075075,
-0.80157279,
0.34809226
],
[
-0.34734611,
0.04987308,
0.29845527
],
[
-0.05955778,
-0.25921537,
0.63659963
],
[
-1.37499407,
0.43437238,
0.18403875
]
] |
[
[
0.0435499488659122,
0.0008866685617286472,
-0.0003273139635118061
],
[
0.0008866685617286472,
0.03335009800187942,
0.00403545972776187
],
[
-0.0003273139635118061,
0.00403545972776187,
0.03119367390659156
]
] | true
| null | null | null | null | null | 2.340087
| 1.005677
| null |
CO_3884697815306288146828614
|
3884697815306288146828614238841125047323798463289782477377509222240080021557001452101190362012206580802978514150658242091021090721837207060715570710704331
|
4843973426267945337049073927452076490303848061857237670747346017552139462289475901113606412298881185599295833254981319907138575215629844034587393405661448
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23052309,
1.38454604,
8.58699188
],
[
1.02143438,
10.27753438,
6.57702493
],
[
1.7133005,
5.62452577,
4.0627314
],
[
2.2868707,
7.04908688,
0.99537698
],
[
11.29935203,
5.03033387,
10.15607128
],
[
9.33977054,
8.63966682,
4.66222055
],
[
7.44125499,
0.45277645,
8.14890284
],
[
5.8199807,
2.69229495,
6.2849559
],
[
9.6867709,
2.38867771,
0.12171224
],
[
9.69254535,
0.73513515,
5.40852505
],
[
1.50821602,
9.89425464,
9.6802648
],
[
5.96245275,
6.56092066,
4.55373466
],
[
4.47776798,
10.69583772,
5.87734822
],
[
5.99161683,
2.71523231,
10.07952713
],
[
5.22599216,
6.4942424,
9.6793488
],
[
10.84533647,
5.9565939,
6.99277244
],
[
7.10231074,
4.88770286,
1.23140529
],
[
3.94866162,
1.10682102,
3.03124872
],
[
8.44681837,
7.92674643,
8.24714568
],
[
10.12438887,
5.92240131,
2.03608519
],
[
2.47303754,
2.14181959,
6.12766457
],
[
4.23137188,
9.6860687,
0.06221147
],
[
0.67569081,
2.62165452,
3.22490293
],
[
9.64836169,
10.28758777,
11.25437949
],
[
2.96826967,
7.5709327,
6.69075029
],
[
2.62196653,
1.15840186,
11.25984204
],
[
2.90543383,
4.30051998,
8.59611659
],
[
3.56840461,
4.226007,
0.776136
],
[
7.29414145,
8.25396777,
0.35344404
],
[
7.44310862,
11.05717325,
2.25162571
],
[
3.42364625,
8.50120078,
3.6967921
],
[
8.58438892,
3.75071023,
4.66703221
],
[
0.9970499,
5.14302631,
8.25742317
],
[
7.6160268,
7.55313544,
5.12608727
],
[
5.98698712,
0.36198233,
6.68915214
],
[
10.65575955,
10.17464868,
5.34697771
],
[
3.62756084,
8.53132629,
1.6273594
],
[
0.05495501,
4.75582904,
3.20274652
],
[
10.2604459,
2.32580901,
4.29773552
],
[
3.69313844,
6.24753405,
8.1968989
],
[
9.77634132,
7.62404303,
6.59368685
],
[
8.06088061,
9.81120404,
7.94747135
],
[
1.11975449,
6.49356002,
5.84154469
],
[
8.61048178,
8.80624612,
10.24785072
],
[
9.22725734,
1.09353236,
7.36965064
],
[
1.82720339,
8.73735168,
7.92280068
],
[
3.66946625,
6.06429986,
11.2668846
],
[
2.79393745,
0.08602154,
6.71148099
],
[
10.12080975,
4.45638968,
0.3700339
],
[
1.93736413,
3.73139878,
4.80563454
],
[
2.09340173,
4.2329698,
10.5948052
],
[
3.92499623,
2.21200536,
10.40212783
],
[
8.74531908,
0.65250681,
1.04175506
],
[
5.47052477,
3.7769881,
0.8609804
],
[
8.7059064,
9.39085798,
1.39898703
],
[
0.16209098,
9.70000846,
11.12990455
],
[
2.86915423,
5.27409811,
2.26536653
],
[
2.5694808,
8.52987101,
10.7031514
],
[
6.71461599,
4.26541151,
5.35627531
],
[
10.10987118,
7.3785721,
3.42114526
],
[
8.42149388,
10.48603754,
4.05081554
],
[
1.04598518,
0.70335746,
10.06447616
],
[
3.31932635,
10.94576501,
10.06018883
],
[
10.1598558,
6.40704654,
8.99791856
],
[
9.76773086,
4.58557409,
6.09155015
],
[
8.32656788,
6.75162906,
1.30100408
],
[
6.13811789,
9.73121379,
1.25602826
],
[
6.09133331,
5.58995025,
2.90399282
],
[
5.4526822,
8.20444721,
3.67984332
],
[
2.1497258,
9.04841822,
5.31458279
],
[
9.73458739,
0.70356853,
10.03808273
],
[
6.47993125,
6.22466875,
11.21000051
],
[
4.58452339,
8.77314479,
6.52431805
],
[
0.08169071,
10.64166185,
8.25776272
],
[
4.74146328,
4.41982208,
9.56826867
],
[
1.86640636,
1.19450585,
4.07510666
],
[
1.77285429,
2.51761672,
8.01330307
],
[
0.35825718,
6.35985828,
0.59340394
],
[
3.61640803,
11.28677623,
1.28501877
],
[
5.96268852,
0.88272703,
2.76081517
],
[
4.38961614,
1.73416364,
4.99823713
],
[
6.82684165,
6.93485193,
8.47219781
],
[
6.58628208,
0.86824015,
9.88605204
],
[
3.70508715,
6.59821369,
4.95090816
],
[
0.37858058,
1.08566568,
6.43179572
],
[
1.81745397,
7.4741184,
2.99799128
],
[
8.71548474,
4.51767723,
2.8203191
],
[
10.70102779,
3.12224915,
9.71709365
],
[
2.83026271,
2.36030103,
1.71861712
],
[
7.65107602,
3.15023971,
11.22307946
],
[
11.17733266,
2.05894313,
1.46122592
],
[
3.99394708,
10.5889553,
3.94140856
],
[
7.91102905,
1.96821789,
5.17298719
],
[
5.53154981,
8.46341163,
10.36549067
],
[
6.68583859,
2.65151491,
8.06165045
],
[
4.08268851,
3.2928237,
7.04080113
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3203"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1160975436277301741649217
|
11609754362773017416492177145558864066226207721079801899773770791286250059880360461840185201242047556783573544641233687391369698066636966236011936815644835
| 2025-04-16T18:30:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.226095
|
[
[
-0.77619232,
-0.30806693,
0.93527506
],
[
-0.37917177,
-0.7491965,
0.34741215
],
[
0.41911,
-1.07514611,
0.13826936
],
[
-0.74049471,
-0.93960657,
0.43295252
],
[
-0.42132578,
-1.19373436,
-0.08081736
],
[
0.79716698,
0.35110638,
-0.35145494
],
[
-0.67679335,
-0.08153676,
0.03929246
],
[
0.57523838,
-0.03379995,
0.5732228
],
[
-0.33134484,
0.20045372,
-0.91034242
],
[
0.41929379,
0.49325353,
-0.6261115
],
[
1.92706952,
1.26458463,
-0.23403798
],
[
-0.39232027,
0.4209907,
0.05276773
],
[
-0.26613853,
-0.62107998,
1.08953305
],
[
0.63915939,
-0.09996189,
0.16433498
],
[
0.2664935,
0.20459859,
-0.74399199
],
[
0.64421783,
0.00537778,
-0.05086676
],
[
-0.75511415,
-0.85260902,
-0.1310483
],
[
-0.70391001,
-0.64062306,
-0.70927198
],
[
-1.09403825,
-0.07053327,
0.26975879
],
[
1.00763017,
0.19530717,
-0.09530749
],
[
-1.20694492,
-0.14126552,
-0.45028084
],
[
0.42877912,
1.28147902,
-0.60314056
],
[
-0.10581484,
0.47552533,
1.52451221
],
[
-0.91881443,
0.70889274,
-0.1875617
],
[
0.6633824,
1.21080693,
-1.01082015
],
[
0.00215332,
-1.5715357,
-0.74176231
],
[
0.00228887,
-0.27926424,
0.05158736
],
[
0.39047203,
0.19248006,
0.52098105
],
[
-0.35519795,
0.6053473,
0.11952191
],
[
-0.66909766,
0.62081455,
-0.07143086
],
[
0.88318167,
-0.12226203,
1.72666987
],
[
0.39387242,
0.27847534,
-0.68269493
],
[
1.05700347,
-0.20192317,
1.18280964
],
[
-0.75350267,
-0.49317133,
-0.03254356
],
[
1.26865048,
0.40622489,
0.3462131
],
[
-0.10532285,
0.29594717,
-0.10738437
],
[
-0.25041623,
-0.25951516,
-0.45018224
],
[
0.59144562,
-0.22531579,
0.50617278
],
[
0.06172346,
0.26783303,
-0.92436844
],
[
-0.40434918,
-0.11674477,
0.90854233
],
[
-0.91509989,
1.07471042,
-0.01089755
],
[
-0.20002353,
0.20506721,
0.4345884
],
[
-1.02771649,
-0.15460468,
0.42520173
],
[
-0.21605809,
0.37981613,
-0.59822646
],
[
-0.48454898,
-0.22144156,
0.49616124
],
[
0.25071378,
-0.51820482,
0.61758979
],
[
-0.07908754,
0.11596679,
-0.40097195
],
[
1.14059988,
0.61588627,
-0.24231499
],
[
-0.00014449,
0.32488581,
0.02684656
],
[
-0.5353027,
0.21973144,
0.53151177
],
[
-0.0452623,
0.29699424,
-0.94448443
],
[
-0.281939,
0.50698509,
0.12570454
],
[
0.38891346,
0.43981825,
-0.84214425
],
[
-0.5659233,
0.23182187,
-0.18857972
],
[
0.46113084,
0.10215122,
0.17632911
],
[
-0.17638871,
-0.84548671,
0.17577365
],
[
0.17268514,
0.10644139,
-0.36481978
],
[
0.06121186,
0.01955229,
0.34146511
],
[
-0.19371979,
0.22797268,
0.4073958
],
[
-0.74142115,
0.1726902,
0.1489256
],
[
-0.55654949,
-0.46938518,
-0.23176986
],
[
-0.86034454,
0.67252276,
-0.95874201
],
[
-0.50185662,
-0.89378496,
0.27523259
],
[
0.63002182,
-0.07135183,
0.58060611
],
[
-0.2581527,
-0.64713488,
-0.20119336
],
[
-0.7899053,
-0.57060811,
0.1145827
],
[
0.2974402,
-0.76623823,
-0.76555147
],
[
0.58359792,
0.21220837,
-0.3272761
],
[
-0.29905831,
-0.38418115,
0.05036395
],
[
-0.3146218,
-0.44727109,
0.32763036
],
[
0.39497527,
0.09544836,
0.16389838
],
[
-0.00510716,
0.40954317,
0.17747159
],
[
-0.09887478,
0.01872602,
0.06846282
],
[
-0.13685689,
0.31251852,
0.65125163
],
[
-0.08975079,
-0.41810964,
-0.22955114
],
[
0.77395145,
-0.43031903,
-0.6188948
],
[
0.77148511,
0.35919803,
-0.39442846
],
[
0.32119312,
0.32303304,
-0.21218198
],
[
-0.0463881,
-0.00559862,
0.63963985
],
[
0.19674173,
-0.34258275,
0.06485795
],
[
-0.31091225,
-0.43092616,
-0.39341968
],
[
0.46808209,
0.56355121,
0.38913857
],
[
0.34579446,
-0.38153578,
-0.3263418
],
[
0.8805288,
0.41447089,
-0.50447101
],
[
0.33502849,
-0.00299457,
-0.28741705
],
[
-0.45012663,
0.45198963,
-0.66186909
],
[
0.2985341,
-0.4812011,
-0.07859857
],
[
-0.42881586,
0.87209467,
1.01916665
],
[
0.14240965,
-0.74284001,
1.24466167
],
[
0.34241796,
-0.69220292,
-0.11463473
],
[
-0.19444144,
-0.38222765,
-0.22512136
],
[
-0.12564019,
1.71308656,
-1.86921524
],
[
0.25047596,
-1.17678735,
0.10576456
],
[
0.87159243,
0.50411005,
0.57963503
],
[
-0.83888494,
-0.16922536,
-0.51280498
],
[
0.18772991,
0.17374841,
0.39144835
]
] |
[
[
0.01647877998420485,
-0.004643243711973157,
0.002162981674435878
],
[
-0.004643243711973157,
0.015879941343355797,
0.007453243777853534
],
[
0.002162981674435878,
0.007453243777853534,
0.02620488664916112
]
] | true
| null | null | null | null | null | 2.538586
| 0.91715
| null |
CO_4780506182394479778038076
|
4780506182394479778038076552968532947546662454234215046243236933811751922503521873512882394530398737806552185210617522605049220498819284489691438167763169
|
7582205417095408186698781885730676576111107124988970846403723477263303310111927692966909624008725972469341342354852620457172507881826759438980017534440862
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.35634271,
1.597303,
9.11366431
],
[
1.15323332,
10.43864818,
6.38448272
],
[
1.77049377,
5.73008252,
4.07091122
],
[
2.24299282,
7.07367768,
0.9836305
],
[
10.81822089,
5.38824447,
10.27125984
],
[
9.24171056,
8.57331814,
4.94521789
],
[
7.52314816,
0.14535644,
7.75012654
],
[
5.78972196,
2.69630686,
6.19063444
],
[
9.66644138,
2.50108136,
0.32198131
],
[
9.86829683,
0.55021761,
5.33551277
],
[
1.34045766,
9.8853342,
9.68286334
],
[
5.97418087,
6.49309347,
4.57396742
],
[
4.49752932,
10.16455145,
5.94115727
],
[
6.22862685,
2.90663476,
9.98243967
],
[
5.19727378,
6.42995863,
9.4701773
],
[
10.81594388,
5.8541879,
7.08494707
],
[
7.3145948,
5.08740716,
1.22866524
],
[
4.07600159,
1.03477141,
3.0566455
],
[
8.34741312,
7.76616862,
8.11938653
],
[
10.03994746,
6.11417901,
2.22641055
],
[
2.51754546,
2.11662255,
5.87699089
],
[
4.16099735,
9.53826972,
0.20965176
],
[
0.51103572,
2.7795232,
3.32126926
],
[
9.16839454,
10.59060488,
10.84547481
],
[
2.67928217,
7.44539356,
6.90897523
],
[
3.25502254,
1.27372049,
11.16487343
],
[
2.84888396,
4.1653914,
8.6089455
],
[
3.72877497,
4.26790821,
0.73858964
],
[
7.17114025,
8.14490181,
0.23818637
],
[
7.51965073,
10.90116714,
2.33409193
],
[
3.39421412,
8.51143805,
3.66657245
],
[
8.46800509,
3.86772252,
4.82802558
],
[
0.80896519,
5.38028965,
8.5778776
],
[
7.71809054,
7.35442803,
4.93605059
],
[
5.73373551,
0.22277183,
6.62552006
],
[
10.70283598,
9.97287459,
5.53719657
],
[
3.79189802,
8.23668363,
1.73521151
],
[
0.01936096,
4.86564411,
3.17701983
],
[
10.07669259,
2.39160447,
4.36901086
],
[
3.6098966,
6.01505823,
7.99578701
],
[
9.89943304,
7.51595356,
6.65171659
],
[
8.0687142,
9.52297335,
7.11539036
],
[
1.14506584,
6.33555232,
5.94134648
],
[
8.38202263,
8.52048187,
10.01582967
],
[
9.22724419,
0.90561487,
7.09355503
],
[
1.42900649,
8.81366799,
7.8556817
],
[
3.44313138,
6.03373058,
11.04306433
],
[
2.88666722,
0.1241141,
6.48461715
],
[
9.63717183,
4.70291947,
0.54884674
],
[
1.94701249,
3.7717304,
4.69299999
],
[
2.72778262,
3.2710713,
10.50290804
],
[
5.12263062,
1.44983621,
10.47945961
],
[
8.71066844,
0.76158682,
1.26860383
],
[
5.65616853,
3.96796457,
0.93066576
],
[
8.46028116,
9.54177293,
1.08067649
],
[
10.93566189,
9.879313,
10.48998544
],
[
2.68539491,
5.22653529,
2.1697194
],
[
2.22887144,
8.57664268,
10.97413024
],
[
6.47700335,
4.55028809,
5.36872456
],
[
10.26432514,
7.55835553,
3.59135545
],
[
8.64465613,
10.58353672,
4.07843393
],
[
1.38659703,
0.69903297,
10.55995188
],
[
3.42475553,
10.74621717,
10.04561019
],
[
9.60291263,
6.17412887,
8.83910623
],
[
9.64594487,
4.6509652,
6.17466816
],
[
8.42442563,
6.97093439,
1.31656194
],
[
6.01915455,
9.73359673,
1.25012284
],
[
5.99531898,
5.99191502,
2.73425519
],
[
5.24686663,
8.47685981,
4.5882584
],
[
2.35939274,
9.05230675,
5.38322469
],
[
9.91542481,
1.10395385,
10.20268592
],
[
6.66898452,
6.14153693,
10.92760703
],
[
4.25381866,
8.64590816,
7.20074879
],
[
0.55592148,
11.14575402,
8.18155177
],
[
4.91962296,
4.36652572,
9.52780427
],
[
1.96777049,
1.46717529,
3.83994087
],
[
1.51527365,
2.68942393,
7.87051311
],
[
0.24553041,
6.41561599,
0.57787112
],
[
3.58955031,
11.21898496,
1.30857302
],
[
6.01213453,
0.83971892,
2.75285106
],
[
4.40446487,
2.0733797,
4.88111654
],
[
6.6411332,
6.72839318,
8.09374752
],
[
7.60818403,
11.17455805,
9.66123851
],
[
3.4927393,
6.56620487,
4.93274451
],
[
0.45229596,
1.00465044,
5.85830188
],
[
1.73028055,
7.4647066,
3.02058761
],
[
8.49845541,
4.85200299,
3.03117293
],
[
10.91955761,
3.36856436,
9.93571581
],
[
3.41160272,
2.43899723,
1.52475434
],
[
7.77733808,
3.32186848,
11.21075336
],
[
11.25276163,
2.51381906,
1.51425264
],
[
3.88922068,
10.47800149,
4.05575137
],
[
7.48075309,
2.25249514,
5.25293927
],
[
5.19892926,
8.20948909,
10.37811915
],
[
6.82868712,
2.33825599,
8.11785817
],
[
3.87730664,
3.23218715,
7.08832441
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4720"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1160810415602587265276586
|
1160810415602587265276586153399543903172529695246982349004724042429160713455467857522346125133523713680828615502089610469504304098129618781034466694998075
| 2025-04-16T18:54:58
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.002319
|
[
[
0.28961895,
0.37721553,
-0.8690688
],
[
-0.08418996,
-0.14670504,
0.29989001
],
[
0.19276525,
0.43296947,
-0.71746149
],
[
-0.7363723,
-1.35540338,
-0.38827056
],
[
0.41893838,
0.39777152,
-1.37643559
],
[
-0.21915056,
0.13919317,
0.89322367
],
[
-0.24577612,
-0.68305649,
-0.1470514
],
[
-1.06665877,
0.54090079,
0.24040928
],
[
-0.31698505,
0.65873193,
-0.53144088
],
[
0.22188702,
-1.13807752,
0.09193351
],
[
-0.4107158,
1.08840624,
-0.20620089
],
[
-0.52695034,
-0.00245625,
-0.56131868
],
[
-1.46370085,
0.24717993,
0.96226205
],
[
0.58116067,
-0.12972689,
-0.02086401
],
[
0.96984061,
-0.40007749,
-0.66525029
],
[
-0.26020798,
1.18878909,
0.93430185
],
[
-0.157913,
0.12145488,
-0.40811254
],
[
0.95694362,
0.51600216,
-1.05087049
],
[
0.29045449,
0.35964019,
0.65883126
],
[
2.02888207,
0.09022176,
-0.02923543
],
[
0.93491179,
-0.19931366,
0.78473848
],
[
-0.48898885,
0.85865424,
-0.13663051
],
[
-0.24638262,
0.87046032,
-1.1980928
],
[
0.00594369,
-0.87772452,
0.35277324
],
[
-0.3664272,
0.36514732,
0.72049606
],
[
-0.56894978,
-0.68904429,
0.75405572
],
[
-0.26900452,
0.57282103,
-0.43702569
],
[
-0.26455084,
-1.10027408,
-0.6377514
],
[
-0.17415114,
-0.01431629,
-1.43770722
],
[
-0.10447073,
1.02766693,
0.1045504
],
[
-0.10905299,
0.32459007,
0.84966772
],
[
-0.19300302,
1.26419643,
0.72229647
],
[
0.87093152,
-0.22192289,
-0.52217262
],
[
0.53489836,
0.49459199,
0.340371
],
[
0.48396337,
-0.23012401,
0.27596913
],
[
0.90143333,
0.4471826,
0.2242212
],
[
-0.12857848,
-0.27751679,
0.61242192
],
[
-0.14740169,
-0.76050262,
0.20284718
],
[
0.37687381,
0.84309547,
-0.36954675
],
[
0.59160242,
-0.33560876,
0.2670775
],
[
-0.19577111,
-0.4686397,
-0.6509893
],
[
0.62636715,
0.16208512,
0.45375527
],
[
0.08034354,
0.31322384,
0.20946324
],
[
0.41479743,
0.51381941,
-0.38894576
],
[
-1.29130306,
-0.09526178,
-0.46023252
],
[
-0.34394069,
-0.37275807,
0.5604786
],
[
-0.26698939,
0.45742875,
-0.22471622
],
[
0.94220615,
-0.86280475,
-0.59913945
],
[
-0.68987094,
-0.59125874,
1.41377454
],
[
-0.38388326,
-0.67402507,
-0.34537294
],
[
0.55867682,
-0.28235844,
0.33333368
],
[
0.68908405,
0.75499571,
-0.59137051
],
[
-0.32461498,
-0.46590727,
-0.02643342
],
[
-0.61059073,
0.18630449,
-0.06559924
],
[
0.52344117,
0.6478194,
0.69774271
],
[
-0.71209923,
0.26634684,
-0.33219874
],
[
-0.3842178,
0.43246054,
0.85820708
],
[
0.36433222,
-0.08668446,
-0.49150341
],
[
0.09682258,
-0.00435745,
-0.32077956
],
[
-0.45976788,
-0.39682446,
0.1209055
],
[
-0.51496435,
-0.42045071,
0.3360052
],
[
1.20714717,
-0.1424299,
0.79384021
],
[
-0.46191982,
0.32346269,
0.32211594
],
[
0.30716668,
0.36558177,
0.38145968
],
[
0.01917865,
-0.42837547,
-0.38991718
],
[
0.44842373,
-0.0657801,
0.70873267
],
[
0.27311327,
0.38027506,
0.6504345
],
[
-0.15363952,
-0.38808984,
-0.52761703
],
[
0.39167497,
-0.70608389,
0.5525682
],
[
-0.04744233,
-0.10078,
-0.55773752
],
[
-0.42188501,
0.11876971,
-0.27735909
],
[
-0.71164996,
-1.4044895,
-0.66204024
],
[
-0.00604942,
0.01459661,
0.03521845
],
[
0.4783621,
-0.57188848,
-0.27351952
],
[
-0.59257941,
-0.17581277,
0.71338676
],
[
-1.83821236,
0.58184196,
0.92621586
],
[
0.66740157,
0.20104962,
-0.42821896
],
[
0.01489239,
0.06808612,
0.49534192
],
[
-0.22825774,
0.55776513,
0.01335016
],
[
0.43017798,
-0.50962181,
0.17795098
],
[
-0.19978049,
0.12453524,
-0.29496357
],
[
-1.56187466,
-0.13597367,
0.14727333
],
[
0.04945992,
0.76472237,
0.32883388
],
[
-0.57743077,
0.40970915,
0.06534961
],
[
0.07563521,
0.07392517,
-1.18480543
],
[
1.03836069,
0.42869177,
0.81935469
],
[
0.67826072,
0.53531531,
-1.0695377
],
[
0.13427471,
-0.06801491,
-0.14862358
],
[
0.4464967,
-0.48017317,
-0.72300961
],
[
-0.06378958,
-0.50365757,
0.35225753
],
[
0.26838674,
0.27465091,
0.80789298
],
[
0.07940376,
-0.3566142,
0.17671826
],
[
0.5247088,
-1.5292848,
0.3172684
],
[
-0.49372478,
-0.38287572,
-0.83140457
],
[
0.24390579,
-0.08911403,
-0.39991968
],
[
-0.61849672,
-0.86981311,
-0.18418249
]
] |
[
[
0.04427959464579899,
-0.005120395999726725,
-0.004583742400593143
],
[
-0.005120395999726725,
0.03576669730169115,
0.00830812031407218
],
[
-0.004583742400593143,
0.00830812031407218,
0.028870886355153086
]
] | true
| null | null | null | null | null | 2.139028
| 0.947832
| null |
CO_3431792751843987260527094
|
3431792751843987260527094038718359346292248937272297311089947148164823434369660159113894949149186291619757797052735285537607807460604687186241844265983194
|
10684038056143522422872534861508538703980694238258936177294895431738437646662650175937177054727183122866980713648678848091684260490032095129050895804344552
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1606483,
1.35647141,
8.6233952
],
[
0.99929655,
10.34126525,
6.47928161
],
[
1.83675001,
5.58831596,
4.02129651
],
[
2.26615122,
7.14672677,
0.96065723
],
[
11.2170399,
5.04712403,
10.21622111
],
[
9.3521483,
8.59536635,
4.56314056
],
[
7.43459639,
0.48823455,
8.22147156
],
[
5.93536923,
2.69031001,
6.27325712
],
[
9.66956721,
2.3570669,
0.16107823
],
[
9.60292565,
0.72782917,
5.4960575
],
[
1.54319329,
9.85893692,
9.6944861
],
[
5.99553255,
6.60603629,
4.51893401
],
[
4.54675894,
10.76763127,
5.89852542
],
[
6.01303444,
2.74037609,
10.17189435
],
[
5.16525919,
6.54061538,
9.70111978
],
[
10.85402284,
5.91129915,
6.99264102
],
[
7.12158106,
4.89679233,
1.31076517
],
[
3.9240467,
0.99358963,
3.07404939
],
[
8.45486281,
8.02443367,
8.24918308
],
[
10.06946604,
5.87180728,
1.99168491
],
[
2.39524012,
2.17931496,
6.08207038
],
[
4.31853453,
9.63237195,
0.13456912
],
[
0.77821633,
2.51527275,
3.17397365
],
[
9.64696996,
10.33051147,
11.22029862
],
[
2.93915499,
7.5789965,
6.61509336
],
[
2.61840441,
1.18382299,
11.26979278
],
[
2.81835581,
4.27045747,
8.60357914
],
[
3.57121581,
4.25192074,
0.65393988
],
[
7.27967588,
8.18786301,
0.47207101
],
[
7.44023771,
10.99351182,
2.274652
],
[
3.44865284,
8.50369113,
3.63063908
],
[
8.62120271,
3.71684416,
4.70312725
],
[
0.91984898,
5.23045589,
8.36339005
],
[
7.722212,
7.48447972,
4.76019159
],
[
5.98752244,
0.52200023,
6.75291066
],
[
10.48069543,
10.15201654,
5.47360788
],
[
3.55935162,
8.59502442,
1.64607729
],
[
0.24088642,
4.75079169,
3.04613723
],
[
10.2826627,
2.11409731,
4.26906903
],
[
3.49566708,
6.39557537,
8.18536315
],
[
9.84575566,
7.75307914,
6.64667108
],
[
7.69357724,
9.83925329,
7.75446327
],
[
1.23336723,
6.3557358,
5.84065815
],
[
8.56251586,
8.74872395,
10.27177194
],
[
9.34504672,
1.09329704,
7.51895396
],
[
1.9654016,
8.97783874,
7.80959774
],
[
3.78176963,
6.14151087,
11.24567749
],
[
2.77628442,
0.19954297,
6.69109425
],
[
10.00895796,
4.51666958,
0.37272898
],
[
1.92872478,
3.68196841,
4.77702334
],
[
1.96703588,
4.22264019,
10.50949221
],
[
3.98186129,
2.31205572,
10.60725173
],
[
8.77421736,
0.69247916,
1.16965629
],
[
5.51502181,
3.74175241,
0.82980964
],
[
8.61645903,
9.39695736,
1.41513912
],
[
0.15312851,
9.70194967,
11.20091058
],
[
2.88877622,
5.28732208,
2.13798261
],
[
2.52169808,
8.47933486,
10.77173959
],
[
6.7382364,
4.40470257,
5.43613698
],
[
10.27780832,
7.50288968,
3.28036063
],
[
8.5363881,
10.67520502,
3.99270537
],
[
1.07837387,
0.72508346,
10.06661609
],
[
3.34358281,
10.82790698,
10.09472096
],
[
9.93995873,
6.13294131,
8.82797824
],
[
9.77954203,
4.64786929,
5.99191944
],
[
8.40777957,
6.63838533,
1.26543688
],
[
6.13103511,
9.79154217,
1.15470627
],
[
6.18988556,
5.62907685,
2.90906291
],
[
5.37346303,
8.22973919,
3.54975651
],
[
2.11161931,
9.05252949,
5.26916137
],
[
9.73012592,
0.69747776,
10.14511413
],
[
6.45963402,
6.35250393,
0.02490201
],
[
4.54883134,
8.83894694,
6.36078085
],
[
0.05381276,
10.5834718,
8.327721
],
[
5.00860741,
4.49674384,
9.40822177
],
[
2.07029851,
1.1475341,
3.94635923
],
[
1.61150369,
2.65972272,
7.97506005
],
[
0.37416908,
6.43068169,
0.38999941
],
[
3.52701277,
11.28868356,
1.29657049
],
[
5.91485221,
0.97056787,
2.64144045
],
[
4.41988303,
1.6844302,
5.09623277
],
[
6.98317201,
6.88147275,
8.49787567
],
[
6.53118987,
0.69696884,
9.93613308
],
[
3.75696108,
6.58028241,
4.82959291
],
[
0.32708901,
1.04762479,
6.48459936
],
[
1.67513895,
7.36138279,
2.90507219
],
[
8.59834681,
4.39413414,
2.84467231
],
[
10.66140869,
3.04377773,
9.77547064
],
[
2.66214633,
2.536637,
1.81827525
],
[
7.76159941,
3.30613184,
11.122171
],
[
11.24791667,
2.04282367,
1.39287972
],
[
4.03247583,
10.52318544,
3.96648856
],
[
7.78174823,
2.0743716,
5.36437163
],
[
5.58013501,
8.46377508,
10.46599353
],
[
6.6200455,
2.5971956,
8.17848838
],
[
3.97267982,
3.47032503,
6.99483952
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3153"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1161301147018421318275153
|
1161301147018421318275153357986867307613159338534003156359220577157806896414742234813739297172061379977724537020497000066590270795958199292710554362457239
| 2025-04-16T17:42:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.488065
|
[
[
-0.12372953,
-0.5536701,
-0.62723677
],
[
-0.97811693,
-0.15248768,
0.88211952
],
[
-0.21777505,
0.20033548,
0.40564755
],
[
0.87237367,
0.80109329,
-1.19166108
],
[
-1.19806294,
-1.37942291,
-0.99016589
],
[
-0.813823,
-0.00843064,
0.16375324
],
[
-0.69435865,
-1.12384164,
1.47351437
],
[
-1.37754737,
0.14489473,
-0.55883632
],
[
-1.01159976,
0.54484805,
0.07339556
],
[
0.03063909,
0.08867623,
-0.99551126
],
[
1.19326081,
-0.39375722,
0.30200064
],
[
-1.01892903,
0.34380327,
0.40791535
],
[
0.70622697,
0.44737328,
-0.8569265
],
[
-0.42943118,
-0.56607736,
0.11342305
],
[
-0.15757014,
-1.22866008,
0.53934911
],
[
-0.48172361,
-0.42870149,
-0.24534588
],
[
0.52844193,
0.40531853,
-0.8266119
],
[
-0.22580399,
-0.11036547,
-0.10468809
],
[
-0.8219675,
0.03022331,
-0.35494074
],
[
-0.02772798,
-0.39710657,
0.62777599
],
[
0.93573033,
-0.08205318,
0.22382691
],
[
-1.61364948,
0.06356793,
0.2611167
],
[
0.01142951,
1.44395269,
-0.18392921
],
[
0.2602707,
-0.33728328,
0.24971504
],
[
0.35270499,
-0.28236189,
0.67939521
],
[
-0.61210454,
0.41072835,
1.43448679
],
[
0.11367053,
-0.32702994,
0.06964912
],
[
0.00209649,
0.88446737,
-0.01095091
],
[
-0.55378426,
-0.85212146,
-0.57932604
],
[
-0.37458205,
0.09577769,
1.69014077
],
[
-0.63033271,
1.1717106,
-0.54321028
],
[
0.39217153,
2.08590507,
0.13874179
],
[
0.02455656,
0.26740391,
0.05734659
],
[
1.0383756,
0.82466278,
0.23341824
],
[
-0.27734122,
0.0983046,
-0.8372169
],
[
0.39566914,
-0.30577082,
-0.06502981
],
[
0.34044383,
-0.00426129,
0.2459241
],
[
-0.75070859,
-0.56401476,
0.04151443
],
[
-0.00522863,
-0.46240929,
-0.0853412
],
[
-0.30961072,
-0.0971683,
-0.64293577
],
[
0.1586962,
-0.08390272,
0.34906559
],
[
0.01505993,
0.54075146,
0.25839681
],
[
-0.52331405,
0.38887928,
0.64906296
],
[
0.21709111,
0.01066093,
-0.095296
],
[
0.12507667,
0.27810328,
0.41661158
],
[
0.31337025,
0.22323501,
-0.07555596
],
[
-0.35767301,
-0.60194951,
0.84683731
],
[
-0.06344252,
-0.92784479,
0.64467342
],
[
0.97758065,
-0.22182929,
-0.06799242
],
[
-0.28117266,
0.79129896,
-0.4315127
],
[
0.39303072,
-0.13066572,
-0.13248204
],
[
1.26623891,
-0.0242633,
-0.97421226
],
[
0.17691378,
-0.06522246,
-1.01407257
],
[
-0.2191809,
0.13315434,
0.16900519
],
[
1.36283061,
1.969703,
0.46603814
],
[
-0.55341201,
0.04805429,
-0.00380906
],
[
1.06645272,
-0.66015331,
-1.55123568
],
[
-0.52330329,
0.44548628,
-0.51932183
],
[
-0.40476232,
-0.22241006,
-0.30921034
],
[
0.34317066,
-0.22770834,
-0.30642248
],
[
0.12197274,
-0.60340902,
-0.12003708
],
[
-0.10608759,
0.370598,
0.46739755
],
[
0.73428197,
-0.73558054,
-0.27745819
],
[
0.42281689,
0.03739697,
0.21485334
],
[
0.5391281,
-0.60391613,
-0.46576582
],
[
-1.10408212,
0.64568306,
-0.29222127
],
[
-0.02495248,
-0.13268742,
0.08467217
],
[
-0.4083485,
-0.18644552,
-0.38562594
],
[
1.19104475,
-0.69552122,
0.10289025
],
[
0.40157573,
0.61940638,
-0.62913781
],
[
0.41054973,
0.74828956,
-0.05636961
],
[
-0.38999597,
-0.52173318,
-0.03451079
],
[
-0.59176424,
-0.22371723,
-0.10438544
],
[
0.63233779,
-0.60428855,
-0.34002375
],
[
0.16823192,
-0.29452088,
-0.15092587
],
[
-0.20453831,
-0.41021561,
-0.60766513
],
[
-0.56351123,
-0.10017919,
0.16557651
],
[
0.94253909,
0.82747395,
0.91061771
],
[
0.21620731,
-1.04113778,
0.23149979
],
[
-0.02715441,
-0.68707503,
0.30681497
],
[
0.93842006,
0.12667907,
0.4759671
],
[
0.86422972,
0.92867557,
-0.52706945
],
[
-0.48807253,
0.18851834,
-0.39513898
],
[
0.32131179,
0.27881089,
0.52050025
],
[
0.13501351,
-0.12188599,
-0.03108397
],
[
-1.18924274,
0.00676567,
-0.09871304
],
[
0.50176732,
-0.22380575,
0.98842935
],
[
0.4487445,
0.19234769,
0.131535
],
[
-0.46490568,
-0.13358676,
0.80939246
],
[
0.26039807,
-0.28402381,
0.34580363
],
[
-0.17547946,
-0.44130954,
-0.59803423
],
[
-0.01235071,
0.51119317,
0.43664395
],
[
-0.09133529,
-0.31448095,
0.36987927
],
[
0.10110486,
0.45872564,
-0.112163
],
[
0.21321879,
-0.09318624,
-0.04082992
],
[
0.22045563,
0.06937918,
-0.18643312
]
] |
[
[
0.024805579811890865,
-0.0030243396808402614,
0.0006220200239236946
],
[
-0.0030243396808402614,
0.032175239415402165,
0.0029752464916257505
],
[
0.0006220200239236946,
0.0029752464916257505,
0.03113025780834063
]
] | true
| null | null | null | null | null | 2.440129
| 0.91209
| null |
CO_1175065589006228163427962
|
11750655890062281634279622358015229127172823527967453264803027950939222630794197458510453246189231137467381879531773135044207753643057291679898805423866952
|
5457669120914448882593708187343590528325337411887919258427928889279110969694250184228717032819721210920277258492131564032824271470079544416629964130661350
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26262571,
1.58451375,
8.54052634
],
[
0.98543836,
10.37014145,
6.41105698
],
[
2.06253709,
5.5097274,
4.03716638
],
[
2.29086403,
6.97017203,
1.11717838
],
[
10.95589035,
5.3177886,
10.20658317
],
[
9.26946955,
8.5403633,
4.75606356
],
[
7.53603088,
0.50070385,
7.96397363
],
[
5.85114319,
2.65184936,
6.23909037
],
[
9.80701415,
2.36620316,
0.10482973
],
[
9.6166965,
0.6953708,
5.43270594
],
[
1.23028185,
9.98870469,
9.75303722
],
[
6.10251342,
6.38703969,
4.39267047
],
[
4.39803445,
10.56479945,
6.07936896
],
[
6.26126762,
2.72686288,
10.09299377
],
[
5.21969587,
6.53977269,
9.60683616
],
[
10.88868798,
6.05461876,
7.02821581
],
[
7.42815044,
4.88238602,
1.15451321
],
[
3.97436463,
1.04364631,
2.97624047
],
[
8.36492362,
7.94671816,
8.31503564
],
[
10.23568483,
5.95606832,
2.07024107
],
[
2.37545102,
2.13751198,
5.9961363
],
[
4.17339154,
9.60584879,
0.23984411
],
[
0.57942984,
2.63067193,
3.34226824
],
[
9.26211565,
10.44595518,
11.09466772
],
[
2.73507533,
7.58913974,
6.87758218
],
[
2.80310294,
1.25003209,
11.06129029
],
[
2.88544159,
4.27282138,
8.62563551
],
[
3.80583767,
4.10380544,
0.52293696
],
[
7.18206421,
8.12252436,
0.50282939
],
[
7.39820213,
11.06068099,
2.22975209
],
[
3.5589859,
8.38733902,
3.81084998
],
[
8.58113564,
3.71930698,
4.76224621
],
[
0.87985952,
5.29421429,
8.56183269
],
[
7.73610384,
7.24988743,
4.89892716
],
[
5.81737331,
0.43291835,
6.88936718
],
[
10.53292421,
10.18281094,
5.41414598
],
[
3.73169381,
8.35968506,
1.7874199
],
[
0.32749337,
4.81274428,
3.11857203
],
[
10.16240914,
2.36062608,
4.34219619
],
[
3.55874096,
6.30062592,
8.29500137
],
[
9.79240061,
7.74062071,
6.61327168
],
[
7.96148759,
9.79483001,
7.62614375
],
[
1.30101938,
6.26443786,
5.9459201
],
[
8.26216289,
8.80469861,
10.20579872
],
[
9.34916943,
1.14226166,
7.35360177
],
[
1.479879,
8.74104614,
7.97732755
],
[
3.65357768,
6.13005454,
11.16115485
],
[
2.73772894,
0.1646237,
6.5725586
],
[
9.64170954,
4.6722506,
0.40249839
],
[
1.81246795,
3.63855447,
4.85831151
],
[
2.33115655,
3.56371859,
10.47196987
],
[
4.48235984,
2.00207988,
10.63614163
],
[
8.83422161,
0.66892514,
1.24302375
],
[
5.76079127,
3.81081905,
0.70620899
],
[
8.42972752,
9.34282114,
1.39751498
],
[
11.06540632,
9.74719842,
11.00924075
],
[
2.84769277,
5.1729523,
2.21148194
],
[
2.31398855,
8.54904344,
11.07918294
],
[
6.66207542,
4.37820161,
5.35543239
],
[
10.21038537,
7.46867432,
3.51522517
],
[
8.36122667,
10.78455717,
4.09188607
],
[
1.11442677,
0.81633087,
9.98652534
],
[
3.13904011,
10.79099564,
10.12454499
],
[
9.82704072,
6.42512454,
8.91251595
],
[
9.62257302,
4.83283486,
6.13918412
],
[
8.58956902,
6.75687623,
1.37028916
],
[
6.04693823,
9.88420204,
1.13296237
],
[
6.34182696,
5.86204313,
2.59309181
],
[
5.43863718,
8.26756822,
4.06004935
],
[
2.11461473,
8.92429857,
5.43507075
],
[
9.80049195,
0.77300837,
10.10096853
],
[
6.79581137,
6.22338897,
11.02243537
],
[
4.39341845,
8.81989199,
6.9146902
],
[
0.07494849,
10.82570179,
8.20629846
],
[
4.83471024,
4.40703192,
9.61571649
],
[
1.93537149,
1.30605095,
3.95361694
],
[
1.60484463,
2.71490873,
7.85872097
],
[
0.32275421,
6.27741631,
0.47357954
],
[
3.37506525,
0.00439666,
1.26638041
],
[
5.93286189,
1.08579722,
2.53010483
],
[
4.28414697,
1.84290705,
4.93955731
],
[
6.72848053,
6.84576211,
8.33983421
],
[
7.12044312,
0.70990027,
9.85534488
],
[
3.78197367,
6.44086276,
4.82000959
],
[
0.33839795,
1.10542148,
6.20811401
],
[
1.8993843,
7.32977663,
3.10791432
],
[
8.66347202,
4.45367195,
2.84493539
],
[
10.62183139,
3.23191207,
9.72533398
],
[
3.21955504,
2.46317302,
1.57446422
],
[
7.92081133,
3.11992251,
11.11660569
],
[
11.2582133,
2.39727751,
1.51987107
],
[
4.00908019,
10.46066875,
4.06347246
],
[
7.7572057,
1.98994016,
5.37222517
],
[
5.34962158,
8.29846402,
10.56241413
],
[
6.6728036,
2.62341071,
8.06199034
],
[
3.94429601,
3.28340952,
7.08589796
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3526"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6139816538637549741924109
|
6139816538637549741924109158510652143666289595620846934850186875193891722829144963613941505441817846946258811046143821545474331641025946038271335184672244
| 2025-04-16T21:43:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.924762
|
[
[
0.9932134,
0.65652968,
0.02689109
],
[
-0.23458325,
0.29097864,
-0.48071466
],
[
0.59392708,
0.34153243,
0.72999146
],
[
-0.95155591,
0.62046235,
0.49290879
],
[
-1.05450627,
-0.15094565,
1.45127821
],
[
0.6679602,
-0.74227724,
-0.74285663
],
[
-0.37939775,
0.91578471,
-0.54142022
],
[
-0.40040591,
-0.10943786,
-0.34143041
],
[
0.85734969,
0.05809926,
2.1733322
],
[
-0.0128626,
0.68283118,
-0.82810501
],
[
-0.17177393,
0.09581594,
0.61519715
],
[
1.98786399,
-1.08660973,
0.30151054
],
[
1.47079762,
0.62014113,
1.0260672
],
[
0.51330004,
0.67663729,
0.5123131
],
[
0.08248446,
-0.87350096,
-0.39890272
],
[
-0.88057487,
-0.44010024,
0.0337493
],
[
-1.07902733,
-0.85932344,
1.07691386
],
[
0.21572738,
0.052052,
1.32009719
],
[
0.00815652,
-1.43942381,
1.23875235
],
[
-0.14280602,
-0.33587712,
-0.61326386
],
[
-0.82974505,
-0.15743301,
-0.85641134
],
[
-0.01445351,
0.10975994,
0.93269875
],
[
-0.71465579,
-0.58077499,
0.08646794
],
[
-0.46091645,
-1.47657357,
0.14357798
],
[
0.74713822,
-0.11028313,
0.81909037
],
[
-0.16417965,
-0.14719545,
-0.55681944
],
[
-0.04905994,
-0.23404399,
0.29753646
],
[
0.65077727,
0.78171275,
-0.82457558
],
[
1.69376606,
0.99450267,
-0.348272
],
[
0.75101065,
-0.90868132,
-1.34689838
],
[
-0.08208881,
-0.19105162,
-0.53803742
],
[
0.33413778,
0.51256749,
-1.27521507
],
[
0.45727405,
0.16179156,
-0.62888069
],
[
-0.21033524,
-0.34510056,
0.47430986
],
[
-0.26368127,
-0.19913832,
0.90853684
],
[
1.17671292,
0.77425577,
1.00789146
],
[
-0.01366592,
0.13312986,
-0.79483127
],
[
0.18144129,
-1.16649741,
-0.02223649
],
[
0.1835041,
-0.35521954,
0.31952255
],
[
-0.60993747,
1.0783854,
-0.5258726
],
[
-0.26271954,
0.62906956,
-0.04483241
],
[
-0.11587098,
-0.38365609,
0.22531846
],
[
-0.05853502,
0.60876517,
0.02556328
],
[
-0.38606811,
0.17628783,
-0.80315764
],
[
-0.49659696,
0.08797015,
-0.37015131
],
[
-0.14765079,
0.02017564,
-0.27310083
],
[
0.84860705,
-0.88353325,
-1.37215872
],
[
-0.55947752,
-0.23055372,
-0.31661854
],
[
-0.36496845,
0.02292345,
-0.45529948
],
[
0.05114565,
0.38287285,
0.1510579
],
[
0.1932143,
0.27977008,
0.30062132
],
[
-1.26435819,
-0.65856137,
0.82093045
],
[
-0.96195942,
0.83544143,
0.94523823
],
[
1.44576124,
-0.18276817,
-0.02786508
],
[
0.14455544,
0.58733427,
-0.7019601
],
[
-0.05095504,
0.64646909,
-0.03706565
],
[
-0.25148827,
-0.44451239,
0.75800267
],
[
0.59572684,
-0.43563033,
0.63847022
],
[
0.5500025,
-0.71415263,
0.73583472
],
[
-0.42109416,
0.60888678,
0.44361109
],
[
-0.09149821,
0.23052586,
0.36387355
],
[
0.12871033,
-0.7355015,
0.06896065
],
[
-0.8306403,
0.16138557,
-0.34331949
],
[
0.3886905,
-0.37821809,
-0.599919
],
[
0.18573339,
0.61680074,
0.9898353
],
[
0.75168178,
-0.28078676,
-0.06904641
],
[
-0.91464687,
-0.52042851,
-0.32271482
],
[
-0.21572782,
-0.15488505,
-0.66697993
],
[
0.0768042,
0.10180954,
-0.01757329
],
[
0.11988662,
-0.3901392,
0.06180633
],
[
-0.05322407,
-0.09188302,
0.29814782
],
[
-0.08591398,
-0.13606108,
0.05899865
],
[
0.21116164,
0.06426744,
-0.69079232
],
[
-0.89418801,
0.96374202,
-0.7213832
],
[
-0.17850168,
0.84773915,
-0.15985588
],
[
0.17532542,
-0.71929524,
-0.42920061
],
[
-0.26819702,
0.28407404,
-0.37001549
],
[
0.05213974,
-0.00726046,
0.16595839
],
[
0.63007907,
0.01974092,
-0.39471009
],
[
-1.44253179,
0.46832504,
-0.28650741
],
[
0.43575454,
0.10268637,
0.61207948
],
[
0.53459728,
0.59709872,
-0.08205359
],
[
-0.01250263,
-0.19261428,
-0.51623648
],
[
-1.52604383,
0.72489424,
-0.03433696
],
[
-0.26345176,
-0.78955697,
-0.07158154
],
[
0.08727781,
-0.06448767,
0.43664399
],
[
-0.32767233,
0.19055743,
-0.16987029
],
[
-0.5791795,
-0.36496029,
-0.35627002
],
[
0.65442945,
-0.02668662,
0.39130119
],
[
0.15576419,
-0.35459333,
-0.04003595
],
[
-0.3379046,
0.14041211,
-0.52799043
],
[
-0.81602378,
0.48766785,
-0.51984615
],
[
-0.21427204,
0.03646541,
0.37022946
],
[
-0.04285289,
0.94406695,
0.19654603
],
[
0.26747102,
-0.55787319,
-1.53639657
],
[
0.91343432,
0.20336246,
-0.08380425
]
] |
[
[
0.04539570520239113,
0.0015486094340592192,
-0.001982145107331727
],
[
0.0015486094340592192,
0.033930432240894676,
0.004596058882898412
],
[
-0.001982145107331727,
0.004596058882898412,
0.03463529017936348
]
] | true
| null | null | null | null | null | 2.337049
| 0.96879
| null |
CO_5909201157882837700603490
|
5909201157882837700603490431307533144495377170774804934350620180916298275209059689308996731166813231133656102916562595826360963647439151777313138107403260
|
11235295631782326225934950906437384558347018661826203292434693298131041228867358625595359311162007909801692481005562062045720116571862854151674484664322841
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18714008,
1.35033023,
8.4644663
],
[
1.00938325,
10.28722805,
6.50187568
],
[
1.92147409,
5.60807572,
3.94939566
],
[
2.32424179,
7.10763834,
0.95976854
],
[
11.24768702,
5.1568095,
10.11050541
],
[
9.17589833,
8.59676408,
4.75101115
],
[
7.57237619,
0.46025848,
8.29854502
],
[
5.88457387,
2.57261682,
6.24375916
],
[
9.6826542,
2.45559004,
11.23359895
],
[
9.70387014,
0.68870857,
5.40211365
],
[
1.53121943,
9.94237136,
9.73338328
],
[
5.83174666,
6.65086438,
4.42283608
],
[
4.41709449,
10.53125605,
6.04645605
],
[
6.05857946,
2.61067664,
10.20935495
],
[
5.18789835,
6.42184611,
9.64683628
],
[
10.92248879,
5.99064679,
7.01705915
],
[
7.31477415,
4.95554795,
1.18965669
],
[
3.96268613,
1.03192396,
2.99297183
],
[
8.32757949,
8.05424682,
8.23048025
],
[
10.17279834,
5.98890159,
2.08273326
],
[
2.49872798,
2.13708633,
6.00927053
],
[
4.27522755,
9.66143655,
0.17311101
],
[
0.72484576,
2.73169074,
3.11214376
],
[
9.52625371,
10.36599155,
11.15798767
],
[
2.86117471,
7.46603929,
6.79983574
],
[
2.56994395,
1.27242099,
0.00438091
],
[
2.88751773,
4.1265068,
8.59815081
],
[
3.5644029,
4.14177552,
0.63253609
],
[
7.14446596,
8.1152944,
0.48990078
],
[
7.55814922,
11.07604941,
2.33985448
],
[
3.38739758,
8.62136722,
3.70893512
],
[
8.56103611,
3.79161671,
4.79963305
],
[
1.00359283,
5.22445723,
8.40963762
],
[
7.50427732,
7.66249269,
4.98529493
],
[
6.0127188,
0.42975446,
6.63354149
],
[
10.54799285,
10.03987801,
5.43251265
],
[
3.66415382,
8.54292084,
1.74266443
],
[
0.26705644,
4.91410128,
3.07075713
],
[
10.29361237,
2.25026458,
4.18874965
],
[
3.67796341,
6.05152149,
8.14696311
],
[
9.70993678,
7.60327143,
6.65794127
],
[
7.94882659,
9.91095746,
7.74491891
],
[
1.25700838,
6.34175445,
5.89460834
],
[
8.42977589,
8.72041344,
10.2966616
],
[
9.38104331,
1.05349044,
7.37871938
],
[
1.74689364,
8.71317136,
7.9536225
],
[
3.66839708,
6.15707541,
11.25959959
],
[
2.85497099,
0.13324991,
6.76831591
],
[
9.98994969,
4.52558797,
0.42317664
],
[
1.9230992,
3.72959965,
4.76080532
],
[
2.10615869,
3.77559638,
10.46467398
],
[
4.23303959,
2.09968442,
10.71044208
],
[
9.01716169,
0.57104416,
1.03250743
],
[
5.44977322,
3.90499583,
0.96981513
],
[
8.56729376,
9.36512427,
1.48262415
],
[
11.30994981,
9.62461744,
10.98474841
],
[
2.8625806,
5.33215379,
2.11322233
],
[
2.49052482,
8.55364516,
10.78560606
],
[
6.59021457,
4.34184928,
5.25446921
],
[
10.13107194,
7.37721006,
3.51913874
],
[
8.51418502,
10.5929637,
4.07665791
],
[
1.05018595,
0.84778216,
10.11011363
],
[
3.36793296,
10.9049997,
10.22283394
],
[
10.01752469,
6.33716406,
8.98416618
],
[
9.90510642,
4.64158932,
5.95217288
],
[
8.36606122,
6.73777257,
1.37696827
],
[
6.18521303,
9.93680243,
1.1402126
],
[
6.27633026,
5.87164515,
2.74862729
],
[
5.3011984,
8.39446236,
3.82591069
],
[
2.26236205,
9.11060533,
5.38253404
],
[
9.55423781,
0.71227393,
9.83252422
],
[
6.68360848,
6.13367886,
11.01797787
],
[
4.38559551,
8.79254382,
6.98049506
],
[
0.22754339,
10.5870755,
8.31180898
],
[
4.81323293,
4.27095008,
9.63970704
],
[
1.96756724,
1.36923279,
4.0042248
],
[
1.66043523,
2.54396813,
7.90930254
],
[
0.451641,
6.39631746,
0.40667243
],
[
3.18294665,
11.26220708,
1.45501223
],
[
6.05542543,
0.90446639,
2.76477462
],
[
4.37516631,
1.87796069,
4.89977608
],
[
6.69963889,
6.96203888,
8.35488167
],
[
6.75081436,
0.68215522,
10.07841389
],
[
3.8226982,
6.51884214,
4.93709902
],
[
0.38358325,
1.01692069,
6.3110354
],
[
1.77213588,
7.45870771,
2.99596442
],
[
8.78911606,
4.52885145,
2.90307173
],
[
10.74064689,
3.14597924,
9.63546379
],
[
2.69753147,
2.52704019,
1.71461065
],
[
7.76210958,
3.22577768,
11.24334236
],
[
11.24927281,
2.22588384,
1.37331211
],
[
4.09992824,
10.58053008,
4.08033956
],
[
7.91284609,
1.98066737,
5.35226431
],
[
5.36873668,
8.23026261,
10.57730988
],
[
6.620665,
2.55589984,
8.26110958
],
[
3.96170386,
3.16527607,
7.06461936
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1759"
] | null |
data/MD/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.