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_1178061074859687779358649
|
11780610748596877793586499057717569450254775497450021165990056204117008964019823214111256031845938743014621599638434727349246259391259647711106033359335408
| 2025-04-16T17:36:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.962053
|
[
[
0.33132664,
0.44165734,
-0.96331065
],
[
-0.05602529,
-0.1948591,
0.26392436
],
[
0.32515434,
0.17627067,
-0.18090587
],
[
-0.76473421,
-1.13876911,
-0.40161297
],
[
0.35280901,
0.36028438,
-1.19615919
],
[
-0.60831426,
0.15566429,
1.13995162
],
[
-0.27600544,
-0.81894093,
-0.20627081
],
[
-1.19537084,
0.5591452,
0.00123686
],
[
-0.31390036,
0.70311809,
-0.58167148
],
[
0.27824597,
-1.15839725,
-0.04393789
],
[
-0.63048012,
0.82270212,
-0.14909973
],
[
-0.45161931,
-0.71805766,
-0.17695329
],
[
-1.42320035,
0.73313872,
0.9656006
],
[
0.74744534,
-0.24838477,
0.19426732
],
[
1.1333111,
-0.15949529,
-0.89814297
],
[
-0.24946573,
1.1257176,
0.94279319
],
[
-0.24191387,
0.01386027,
-0.29120149
],
[
0.83570562,
0.44349126,
-0.73572128
],
[
0.42254108,
0.38763272,
0.67823923
],
[
1.90008648,
-0.09511317,
-0.23373512
],
[
0.96950405,
-0.48913966,
0.91938632
],
[
-0.06152521,
0.56158492,
0.09631542
],
[
-0.20724395,
0.98476472,
-0.98984745
],
[
-0.56879488,
-0.84062278,
0.3585397
],
[
-0.51071145,
0.52840231,
0.58981514
],
[
-0.36047834,
-0.162354,
0.78375849
],
[
-0.53925487,
0.44350863,
-0.37874725
],
[
-0.16564159,
-1.77442086,
-1.24730984
],
[
-0.09584722,
-0.3856186,
-1.58576867
],
[
-0.20534261,
0.86764954,
0.35798983
],
[
-0.22421993,
0.35477994,
1.17830561
],
[
-0.38129155,
1.20843472,
0.71200596
],
[
0.66800169,
-0.1276879,
-0.72170262
],
[
1.07781675,
0.76138051,
0.26494027
],
[
0.70637646,
-0.42384828,
0.56108517
],
[
0.87030798,
0.53168606,
0.15957019
],
[
-0.27146789,
-0.40956947,
0.34110577
],
[
-0.26807192,
-0.68558634,
-0.01628559
],
[
0.28081569,
0.70741275,
-0.29943242
],
[
0.7523134,
-0.53068299,
0.40933362
],
[
-0.24604622,
-0.73704168,
-0.75702659
],
[
0.478577,
0.35485357,
0.47412988
],
[
0.22986963,
0.16106922,
0.02472627
],
[
0.41461464,
0.58730587,
-0.26419709
],
[
-1.48245921,
-0.08324981,
-0.24540945
],
[
-0.2854822,
-0.35466032,
0.50368805
],
[
-0.75050663,
0.56969297,
0.03394302
],
[
0.87097825,
-0.95130281,
-0.51435698
],
[
-0.49927227,
-0.46693469,
1.36981713
],
[
-0.62930039,
0.1411421,
-0.85707153
],
[
1.24181736,
-0.1346577,
0.66265311
],
[
0.59613193,
0.73805125,
-0.70135044
],
[
0.03738185,
-0.11598833,
-0.22488539
],
[
-0.40458526,
0.40367688,
-0.05132858
],
[
0.90804048,
0.48271785,
0.4568664
],
[
-0.13707653,
0.1396,
-0.34688991
],
[
-0.68386083,
0.99452678,
1.23478694
],
[
0.20673806,
-0.328972,
-0.28988648
],
[
0.32517121,
-0.12961874,
-0.38698257
],
[
-0.41619435,
-0.40123982,
0.10610171
],
[
-0.41390397,
-0.42741564,
0.4520858
],
[
1.05066445,
-0.21378506,
0.79214226
],
[
-0.26955695,
0.68508144,
0.17384646
],
[
0.16262521,
0.30941995,
0.34923927
],
[
0.14827602,
-0.16484714,
-0.24759705
],
[
0.40103737,
-0.00979504,
0.69211635
],
[
-0.46091277,
0.49219442,
0.47162663
],
[
-0.12999978,
-0.39271582,
-0.72441518
],
[
0.28810105,
0.01790312,
0.06222004
],
[
-0.22571848,
0.04891939,
-0.65701227
],
[
-0.3437583,
0.27914118,
-0.26508672
],
[
-0.46841719,
-1.17377874,
-0.40438808
],
[
0.01814447,
-0.55186091,
0.20937904
],
[
0.42369535,
-0.458252,
-0.55162046
],
[
-0.61219858,
-0.33380212,
0.62838919
],
[
-1.50457946,
0.32205896,
0.6421849
],
[
0.52091236,
0.18397176,
-0.36974338
],
[
0.33715524,
0.14013856,
0.69108476
],
[
-0.23902268,
0.31483037,
0.10899004
],
[
0.35531009,
-0.42179931,
0.19127678
],
[
-0.12349809,
0.13564365,
-0.54922732
],
[
-1.58477466,
-0.10828102,
0.11590256
],
[
0.04151496,
0.93867895,
0.09881701
],
[
-0.57071391,
0.33922813,
0.20095191
],
[
0.01415495,
0.02499339,
-1.03652587
],
[
1.15157617,
0.43136391,
0.39708523
],
[
0.830386,
0.51107493,
-0.95917606
],
[
-0.14179779,
-0.41340463,
-0.14679629
],
[
0.39011258,
-0.7685602,
-0.58483793
],
[
-0.4693882,
-0.48948045,
0.26295864
],
[
0.18865169,
0.10575159,
0.66721772
],
[
0.00618791,
-0.26571691,
-0.08246289
],
[
0.48668689,
-1.38690661,
0.38882979
],
[
-0.53050122,
-0.40568523,
-0.66254735
],
[
0.29452079,
-0.12010758,
-0.17688296
],
[
-0.42690881,
-0.72133427,
-0.04238769
]
] |
[
[
0.04393573148936065,
-0.004142042359029285,
-0.005489668595718407
],
[
-0.004142042359029285,
0.034701576298272745,
0.009072240539087513
],
[
-0.005489668595718407,
0.009072240539087513,
0.028200622405437113
]
] | true
| null | null | null | null | null | 2.175267
| 0.962048
| null |
CO_6795479921709964519609760
|
6795479921709964519609760151609155252951451466479824188418000118838937069756761851349966662966256431150452175731919616899522769746776269599244859625324551
|
11988964781886554585342977058482589703201124217555227474120175888189848648892939705347254382047720178156284573590192027997098000578374480540123265209019482
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16548976,
1.35850564,
8.62581758
],
[
1.00027384,
10.33838098,
6.48972485
],
[
1.82603984,
5.59106156,
4.02194694
],
[
2.27153876,
7.13865197,
0.96294942
],
[
11.2221902,
5.04502116,
10.21216094
],
[
9.35509342,
8.59714905,
4.56363317
],
[
7.43552689,
0.48935436,
8.21533604
],
[
5.93050251,
2.69029154,
6.27554512
],
[
9.67300697,
2.35714337,
0.15991129
],
[
9.60777028,
0.73162729,
5.49091252
],
[
1.54302958,
9.8619073,
9.69186728
],
[
5.99038179,
6.6081565,
4.52179439
],
[
4.54257097,
10.75972698,
5.89467484
],
[
6.00763998,
2.74068811,
10.16194599
],
[
5.16782171,
6.53609852,
9.70620312
],
[
10.85290903,
5.91074094,
6.99095144
],
[
7.11958388,
4.89832545,
1.30383013
],
[
3.92517002,
1.00248457,
3.07171777
],
[
8.45352173,
8.01537252,
8.24709243
],
[
10.06647458,
5.87878843,
1.99704435
],
[
2.40060149,
2.18052201,
6.08566853
],
[
4.31054437,
9.63829935,
0.12485483
],
[
0.7724215,
2.51711097,
3.17937071
],
[
9.65118671,
10.32723542,
11.2233815
],
[
2.94564909,
7.57534193,
6.6171738
],
[
2.61402135,
1.17437131,
11.26534548
],
[
2.82747088,
4.2725625,
8.60203164
],
[
3.57276717,
4.25844282,
0.6693807
],
[
7.28010119,
8.19716412,
0.46825511
],
[
7.44106885,
10.99745337,
2.2682831
],
[
3.44927279,
8.50119308,
3.63014862
],
[
8.61903559,
3.71717159,
4.69834969
],
[
0.93212466,
5.22773339,
8.36146912
],
[
7.70174959,
7.47929181,
4.80012214
],
[
5.98447706,
0.53729116,
6.72938043
],
[
10.48654228,
10.14572558,
5.47162215
],
[
3.5722945,
8.59684961,
1.65728482
],
[
0.23642156,
4.74527205,
3.08731221
],
[
10.28791066,
2.13207232,
4.26882545
],
[
3.47991572,
6.41092703,
8.18510019
],
[
9.8652434,
7.78507832,
6.65855261
],
[
7.71458087,
9.83570341,
7.74881492
],
[
1.213416,
6.37465536,
5.84386373
],
[
8.56910819,
8.73955369,
10.26870356
],
[
9.36094117,
1.09250726,
7.49944923
],
[
1.95860307,
8.97155141,
7.8236031
],
[
3.80286661,
6.1333213,
11.23846997
],
[
2.77643024,
0.18813807,
6.68659257
],
[
10.00227149,
4.51046314,
0.3781837
],
[
1.95105929,
3.66085681,
4.8134679
],
[
1.90483506,
4.20614799,
10.49289022
],
[
3.98889048,
2.29800085,
10.61018892
],
[
8.75506464,
0.67905013,
1.16616419
],
[
5.50911016,
3.71459615,
0.82926661
],
[
8.59777728,
9.40251711,
1.43056169
],
[
0.13385842,
9.70613922,
11.20445594
],
[
2.90387749,
5.26540653,
2.14201604
],
[
2.53910922,
8.4895301,
10.78194084
],
[
6.71223995,
4.40818425,
5.45058907
],
[
10.26950671,
7.50080753,
3.28024677
],
[
8.53675643,
10.66656125,
3.98241983
],
[
1.08863369,
0.72677451,
10.06276449
],
[
3.32715904,
10.80538927,
10.09844533
],
[
9.96285235,
6.15779755,
8.82487688
],
[
9.77065252,
4.62282079,
6.00176278
],
[
8.40564123,
6.63215713,
1.25744604
],
[
6.15999616,
9.76838571,
1.17182398
],
[
6.19247221,
5.62115455,
2.91289015
],
[
5.36394972,
8.19104616,
3.58281013
],
[
2.1284114,
9.04210834,
5.28562989
],
[
9.73087447,
0.6899708,
10.14047796
],
[
6.44761393,
6.34182424,
0.00481064
],
[
4.54805991,
8.86372093,
6.36291024
],
[
0.05835761,
10.58046822,
8.35235155
],
[
5.00687852,
4.50065843,
9.4076656
],
[
2.05384358,
1.16435984,
3.95648343
],
[
1.63298135,
2.65001624,
7.98759088
],
[
0.3550201,
6.44022026,
0.39119195
],
[
3.54439015,
11.30930663,
1.28455346
],
[
5.90371356,
0.96432936,
2.64478754
],
[
4.39939286,
1.68686084,
5.11077991
],
[
6.98952324,
6.86223596,
8.50552867
],
[
6.53932268,
0.67557864,
9.9427373
],
[
3.73791883,
6.58556594,
4.82409547
],
[
0.33520584,
1.04420757,
6.47943286
],
[
1.66458796,
7.35094374,
2.9205709
],
[
8.58050232,
4.39700708,
2.83729564
],
[
10.68703398,
3.05727633,
9.77598206
],
[
2.66510006,
2.56681383,
1.80652855
],
[
7.78345015,
3.29791282,
11.11821007
],
[
11.24571828,
2.0627843,
1.40508709
],
[
4.0344943,
10.51940998,
3.96753767
],
[
7.78340789,
2.06581937,
5.34073524
],
[
5.58252078,
8.48352442,
10.44779929
],
[
6.6186309,
2.59268316,
8.17208899
],
[
3.96299611,
3.46150848,
6.99252557
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3157"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1178381048247066217180822
|
11783810482470662171808223247090485594020870446635487199949775561866976715735008277062120791194724171174541523956024457424529895925745787514671029113610399
| 2025-04-16T21:43:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.668564
|
[
[
1.76493164,
-0.12898389,
-0.15923239
],
[
-0.62366543,
-0.13462259,
0.94546311
],
[
-0.50742316,
-0.45087908,
1.43805192
],
[
-1.24368798,
0.85162093,
0.01557883
],
[
1.24012568,
-1.09404677,
-0.81225508
],
[
0.69098002,
-0.63743934,
-0.01538095
],
[
0.38751404,
1.44907076,
-0.32531825
],
[
0.33411845,
-0.0614497,
0.52998606
],
[
0.05449909,
-0.19758354,
0.36320143
],
[
0.40943051,
0.58018483,
-0.27885427
],
[
-0.79805475,
-1.05119367,
0.28643643
],
[
-1.37389225,
-1.15304269,
0.35212761
],
[
-1.025329,
-0.22973406,
1.01834355
],
[
0.08448783,
-1.9124991,
-0.06912985
],
[
-0.95905035,
-0.18872241,
-0.83299461
],
[
1.0815272,
0.47414537,
0.53991607
],
[
-0.72601451,
0.50455506,
0.71791388
],
[
0.30882527,
0.2356316,
-0.64796516
],
[
-0.02843254,
0.36125159,
-0.3401367
],
[
-0.96564098,
0.15713879,
1.22355572
],
[
1.01623163,
-0.22945375,
0.34587648
],
[
-1.48551498,
0.53207797,
-1.0277313
],
[
-0.39389542,
0.81719237,
-0.88148495
],
[
0.9633211,
0.08007279,
0.16609037
],
[
-1.24810173,
-0.3568878,
-0.12686196
],
[
1.4167046,
-0.77195225,
0.37899772
],
[
-1.02136756,
0.06931629,
0.33432529
],
[
1.62688966,
0.77069255,
-0.01131172
],
[
1.73285663,
1.0353906,
-0.43924628
],
[
-0.07965489,
-0.98801944,
-1.09564433
],
[
-0.09780761,
0.81062111,
0.16838479
],
[
-0.54407114,
0.1198372,
-0.19148147
],
[
-0.33136971,
0.28469868,
0.3490557
],
[
1.83645704,
1.26710285,
-0.0315537
],
[
0.35347471,
-0.25270843,
-0.33533949
],
[
-0.64507891,
0.50355366,
-0.13472373
],
[
-0.08856405,
-0.4881816,
0.40825815
],
[
0.27616078,
-0.29113255,
0.67090491
],
[
0.34364706,
0.12242532,
0.23883163
],
[
0.09598076,
-0.04277549,
-0.05512026
],
[
0.26618932,
0.14598505,
-0.04926405
],
[
-0.13585847,
-0.42293086,
-0.12784874
],
[
-0.34468163,
-0.32902082,
-0.33031679
],
[
0.08725188,
-0.05686949,
0.42571518
],
[
-0.37352599,
-0.47967042,
0.4063749
],
[
-0.70114771,
0.18447527,
0.16636838
],
[
0.22536584,
-0.5879579,
-0.28961733
],
[
0.41512721,
0.07629166,
0.2372409
],
[
-0.66075628,
-0.02902959,
0.6258331
],
[
-0.43073379,
-0.43019527,
-0.01505528
],
[
-0.27591699,
0.57427835,
0.01928104
],
[
-0.08202014,
0.48063635,
0.03326336
],
[
-0.15817993,
-0.16041858,
0.29615193
],
[
-0.12456513,
-0.53212345,
0.39709422
],
[
-0.64784613,
0.08694885,
0.38899542
],
[
-0.85451224,
0.2147309,
-0.68958969
],
[
0.51305421,
-0.3588096,
-0.63764503
],
[
0.45946066,
1.04478538,
-0.35775992
],
[
-0.28574494,
-0.32577029,
0.15498685
],
[
-1.11379618,
0.60799796,
0.46582946
],
[
0.1574448,
-0.52796914,
0.16902338
],
[
0.13398454,
-0.06726302,
-0.38404018
],
[
0.88091254,
0.05860092,
0.45912046
],
[
-0.26828092,
0.24575361,
0.52777883
],
[
-0.06823995,
-1.06375322,
-1.3482679
],
[
0.09373632,
-0.98524355,
-0.16803815
],
[
0.40162006,
0.28789322,
0.73400444
],
[
-0.12591002,
0.15137738,
-0.48795768
],
[
0.78471714,
-0.42066421,
0.41702611
],
[
0.03207359,
-0.09815381,
-0.14713883
],
[
-0.99100364,
-0.49974709,
0.49122041
],
[
0.26114354,
-0.29133378,
0.78615311
],
[
1.14206441,
1.16348724,
-1.22851414
],
[
-0.50712467,
0.67428528,
-0.55676232
],
[
-0.11430075,
0.34453218,
-0.03593676
],
[
-0.96877551,
0.06728938,
0.21352529
],
[
0.17098669,
0.16002354,
-0.30488682
],
[
0.01710025,
-0.55008024,
-0.89015478
],
[
-0.45669669,
0.58280921,
0.13611253
],
[
0.61203828,
0.33714045,
0.47700428
],
[
-0.09250924,
0.1361864,
-0.87352738
],
[
0.39139029,
-0.1985661,
-0.04030541
],
[
0.41621593,
-0.22522945,
1.00783802
],
[
-0.1068895,
-0.21906591,
-0.3575546
],
[
-0.75172546,
-0.21780855,
-0.43408321
],
[
0.15034844,
-0.00521258,
-0.68814533
],
[
0.1012779,
-0.18811321,
-0.03532251
],
[
0.2085249,
0.76886839,
-1.10757892
],
[
-0.12176321,
-0.5819712,
0.41038016
],
[
0.37262277,
0.14557562,
0.56653799
],
[
0.31718839,
-0.30959587,
0.86027748
],
[
0.21590597,
0.46799886,
0.10693891
],
[
-0.30782559,
0.60548297,
-0.56776252
],
[
0.02158675,
-0.31550303,
-0.16665711
],
[
0.16951669,
0.50852138,
-0.68489201
],
[
0.37089156,
-0.00547754,
-0.6731469
]
] |
[
[
0.025602926105311452,
-0.002983640940668007,
0.004124517012799991
],
[
-0.002983640940668007,
0.02074712164592834,
0.005182845750085732
],
[
0.004124517012799991,
0.005182845750085732,
0.02569952140447561
]
] | true
| null | null | null | null | null | 2.231394
| 0.944118
| null |
CO_1093495884900880373768339
|
10934958849008803737683394159715781734873132591094976535629992546358614656140621516322918851180442866303403934218796427755361873335758797626829796062926711
|
9154965392152561310990529256584295888050841311923746864869176032040769470563387197494997263658016743059489826805992112444884313813121045878803052583546336
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16598588,
1.54240668,
8.67891839
],
[
1.20841367,
10.30644116,
6.41777087
],
[
1.93229472,
5.67254812,
4.05800312
],
[
2.39823792,
7.05435479,
0.99781952
],
[
10.81314786,
5.44635782,
10.23201269
],
[
9.22052283,
8.57667973,
4.86226723
],
[
7.52025482,
0.17154787,
7.80404852
],
[
5.77678973,
2.46849643,
6.24448187
],
[
9.68175848,
2.54285216,
0.17732277
],
[
9.77345738,
0.55069572,
5.44959252
],
[
1.40393498,
10.06694782,
9.8083524
],
[
6.00875289,
6.55656161,
4.44321624
],
[
4.59492992,
10.19210831,
5.85912226
],
[
6.09137953,
2.99807534,
10.06545333
],
[
5.28145779,
6.48424373,
9.61635559
],
[
10.85721335,
5.94673685,
7.04321738
],
[
7.48776495,
4.99176524,
1.15359156
],
[
3.87016007,
0.9217775,
3.04015941
],
[
8.28594702,
7.85422869,
8.19410945
],
[
10.32746088,
6.17178807,
2.06332936
],
[
2.33076478,
2.07252375,
5.9437565
],
[
4.2974022,
9.63867877,
0.31629297
],
[
0.49247372,
2.73822291,
3.35992999
],
[
9.12926193,
10.54187841,
10.85196879
],
[
2.92644267,
7.56322192,
6.98972831
],
[
2.92560349,
1.2694676,
11.07077075
],
[
2.92799323,
4.1577026,
8.55357503
],
[
3.60673158,
4.15415713,
0.74759063
],
[
7.15521306,
8.11780243,
0.40203071
],
[
7.52307622,
11.11980425,
2.31729451
],
[
3.40717456,
8.43219271,
3.71741404
],
[
8.54358452,
3.71857928,
4.89522863
],
[
0.85584132,
5.29563649,
8.64795722
],
[
7.60736491,
7.30386889,
5.0595027
],
[
5.79547578,
0.2364645,
6.64597182
],
[
10.73428138,
9.96644835,
5.4641758
],
[
3.87999174,
8.28858873,
1.75508457
],
[
0.16802801,
4.86028863,
3.09543969
],
[
10.06328157,
2.22238267,
4.25616717
],
[
3.53890065,
6.12893824,
8.24775533
],
[
9.74543611,
7.58648964,
6.61219186
],
[
8.12627399,
9.66349275,
7.21290086
],
[
1.24929363,
6.38770009,
6.01862251
],
[
8.29347528,
8.63676521,
10.04630231
],
[
9.50257778,
1.0002829,
7.39134334
],
[
1.74544618,
8.820405,
7.98624141
],
[
3.55478581,
6.03059717,
11.10844842
],
[
2.91326855,
0.05059846,
6.37017373
],
[
9.66625422,
4.84884511,
0.4824729
],
[
1.83331591,
3.77609454,
4.85195767
],
[
2.74428841,
3.29964647,
10.3991102
],
[
4.86639401,
1.59780524,
10.5846725
],
[
8.64364712,
0.85254374,
1.04693754
],
[
5.58268914,
4.16958153,
0.65197024
],
[
8.55599854,
9.58471782,
1.1745834
],
[
11.03791494,
9.87647336,
10.85818724
],
[
2.76059798,
5.21932279,
2.24588446
],
[
2.22075087,
8.50573215,
11.05101858
],
[
6.60240517,
4.2862171,
5.33284784
],
[
10.28438411,
7.49263451,
3.59503948
],
[
8.52313683,
10.67492235,
4.09825939
],
[
1.15560391,
0.90231616,
10.23746821
],
[
3.26740891,
10.74569749,
10.11398505
],
[
9.72447123,
6.31894705,
8.82055534
],
[
9.59461226,
4.67943931,
6.33421022
],
[
8.44203515,
6.9415921,
1.45823696
],
[
6.11881449,
9.78991265,
1.14903492
],
[
6.2395772,
6.04306421,
2.63668815
],
[
5.26098404,
8.58814716,
4.52923937
],
[
2.40506579,
8.93608447,
5.44525307
],
[
9.91574227,
1.06456972,
10.13529628
],
[
6.86596791,
6.19628256,
10.83207501
],
[
4.37182648,
8.79388399,
7.32065022
],
[
0.45789287,
10.92060967,
8.21687335
],
[
4.9818946,
4.41149701,
9.30367278
],
[
2.00828157,
1.46962667,
3.77730816
],
[
1.44708868,
2.6750746,
7.83196216
],
[
0.34979978,
6.53306208,
0.60690151
],
[
3.43590007,
11.18378903,
1.30220196
],
[
5.84739459,
0.74764309,
2.65038513
],
[
4.35611386,
1.82662943,
4.99093003
],
[
6.53788349,
7.0167767,
8.16212828
],
[
7.51287045,
11.12324481,
9.62240863
],
[
3.75557242,
6.55853669,
4.82991263
],
[
0.50276288,
0.99269301,
5.96836519
],
[
1.71939274,
7.4415337,
3.08505435
],
[
8.53348932,
4.48039043,
2.98518571
],
[
10.76010415,
3.3875,
10.01182581
],
[
3.22445881,
2.39230849,
1.54652962
],
[
7.80144601,
3.30886159,
11.09264041
],
[
11.17470964,
2.5436577,
1.50583229
],
[
3.72131458,
10.43902682,
3.90470398
],
[
7.83383459,
1.87244614,
5.63859005
],
[
5.34897953,
8.27284099,
10.56431024
],
[
6.54603555,
2.15793327,
8.23516933
],
[
3.89068808,
3.09657843,
7.16060694
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4161"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1179912804682437425640812
|
1179912804682437425640812001386641520952029643797526008025104218666781173690767395784495403186242374065442068169633642400726233817669477982546104685657244
| 2025-04-16T18:26:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.834153
|
[
[
0.96014556,
-0.95213033,
-0.9539325
],
[
-0.41145165,
-1.01559412,
-1.14572924
],
[
-0.55521779,
-0.214224,
-0.30527891
],
[
1.10666735,
0.81309092,
1.30106318
],
[
0.35647086,
0.06317115,
-0.69837416
],
[
-0.37571707,
0.37662805,
1.29036049
],
[
0.04409426,
-0.06815409,
-1.53020254
],
[
0.94460312,
-0.01021376,
-0.70407574
],
[
-0.50371378,
0.38052369,
-0.7160199
],
[
-0.57324687,
0.51946267,
-1.21183177
],
[
0.31427569,
-0.63332277,
0.01191718
],
[
0.46982345,
0.65805532,
0.35871188
],
[
0.30587079,
-0.57674383,
0.16312968
],
[
0.965683,
1.51382347,
0.74948377
],
[
0.47954078,
0.04722372,
0.28469275
],
[
0.07879925,
0.69670884,
0.70784165
],
[
0.43861572,
-0.61349955,
-0.23665161
],
[
0.63985781,
0.31671211,
-0.64146635
],
[
1.12940475,
-0.24763009,
0.16196856
],
[
0.82695567,
-0.77725717,
-0.00740197
],
[
-1.0469017,
-0.96025223,
0.02082549
],
[
-0.40986208,
0.45815562,
-0.45358565
],
[
-0.34120322,
-0.56673585,
0.35365604
],
[
0.5496467,
-0.61543224,
0.6213687
],
[
0.34530464,
0.57731558,
-1.00458117
],
[
-0.29081263,
-0.6374593,
0.0656652
],
[
-0.9881747,
-0.28277297,
-0.73702053
],
[
-1.19012357,
-0.01034346,
-0.29163564
],
[
1.21310751,
-0.01071182,
0.31360583
],
[
0.96975757,
0.01376702,
0.81886691
],
[
0.74132934,
-0.24206953,
0.9061505
],
[
-0.22769913,
-0.08747585,
0.24693078
],
[
1.12427589,
-0.55850105,
1.3000419
],
[
-0.11065689,
0.50696947,
-0.30148055
],
[
0.62865926,
-0.48076372,
0.36953426
],
[
0.3504275,
0.4910985,
0.14106132
],
[
-0.34558723,
-0.26435483,
-0.83762455
],
[
0.20146221,
-0.1117143,
0.05441886
],
[
-0.34512363,
-0.5645843,
0.60167159
],
[
-0.25856472,
-0.83710896,
0.26378802
],
[
-0.18370689,
-0.00782982,
-0.95150696
],
[
-0.83315506,
1.44690098,
0.55406751
],
[
0.40549461,
0.56376666,
-0.26960747
],
[
-0.49924532,
-0.25622912,
-0.33997186
],
[
-0.24545857,
0.1935112,
0.79379017
],
[
0.10559481,
0.22039898,
0.78859076
],
[
0.42785121,
0.13193473,
0.01106813
],
[
0.05428104,
0.41348507,
0.24023437
],
[
0.32214775,
-0.24055942,
0.02886903
],
[
0.57177268,
1.05052955,
0.2589225
],
[
0.16414427,
-0.00981002,
0.65745346
],
[
-0.11637984,
0.49485806,
-0.25735095
],
[
-0.00313774,
0.5886491,
0.22705389
],
[
-0.06848422,
-0.06857782,
0.13968799
],
[
0.4725087,
-0.00409224,
-0.59054803
],
[
-0.76650061,
-0.62048449,
0.77429635
],
[
0.1338287,
-0.16990669,
-0.79137815
],
[
0.15215424,
0.15745975,
0.50168645
],
[
-0.20798487,
-0.19048612,
-0.19883579
],
[
0.10954418,
0.18877561,
-0.20765679
],
[
-0.20975784,
-0.35877036,
-0.82841806
],
[
-0.01445294,
0.38936058,
0.07447661
],
[
-0.03150282,
-0.02866116,
0.21025156
],
[
-0.22199085,
0.15293345,
0.62450663
],
[
-0.15653411,
-0.74467011,
-0.44502204
],
[
-0.0749991,
0.26418403,
0.33431866
],
[
-0.42345462,
-0.10814205,
-0.36152436
],
[
-0.10823869,
0.10538808,
-0.2504345
],
[
-0.66061269,
-0.37914068,
-0.27086821
],
[
-0.23861149,
0.02583484,
-0.89658548
],
[
-0.27770274,
0.40474689,
-0.21018445
],
[
-0.80208223,
-0.29495479,
-0.21087219
],
[
-0.34863248,
-0.45630026,
0.40586775
],
[
0.00607429,
0.20006938,
-0.51343581
],
[
0.09539127,
0.28233752,
-0.18190733
],
[
-0.19346933,
-0.04957303,
-0.4257904
],
[
0.32234674,
0.14990646,
-0.24066811
],
[
-1.61121432,
-0.59999216,
-0.14899733
],
[
-0.56816272,
0.25503671,
-0.05246766
],
[
-0.68117405,
0.24547525,
0.62910577
],
[
0.11147423,
0.64553687,
-0.35683879
],
[
-0.75522548,
-0.50236948,
-0.30712568
],
[
0.47895863,
-1.23032623,
-0.52650498
],
[
0.62085286,
0.10311061,
0.36253851
],
[
-0.79772987,
-0.56935207,
0.444984
],
[
-0.56778154,
0.00299371,
-0.39115008
],
[
0.25326648,
0.26657114,
0.44574354
],
[
-0.81935588,
0.51289921,
1.39683234
],
[
-0.35789369,
-0.29329517,
0.06941714
],
[
0.50788514,
-0.10220996,
0.12964533
],
[
-0.16718148,
0.53261532,
-0.51022626
],
[
0.17206822,
0.49371053,
0.50074192
],
[
0.3845555,
0.37619866,
-0.31636308
],
[
-0.01604614,
0.72452257,
0.74387999
],
[
0.03974477,
-0.39948778,
-0.03275157
],
[
-0.07729904,
0.06244582,
0.42420694
]
] |
[
[
0.042676169419985095,
0.00024028397056984445,
-0.0008176857551109761
],
[
0.00024028397056984445,
0.03066546663592409,
0.0036324570615030166
],
[
-0.0008176857551109761,
0.0036324570615030166,
0.030603276638450375
]
] | true
| null | null | null | null | null | 1.945747
| 0.863544
| null |
CO_1333421317145658378900612
|
13334213171456583789006126220553846690413878920940327179978620071517698308379460585973108303818828059919619820057408974559255292606460835593098092003701263
|
8450101372643620496959999834596787020378241698334987381432731139538535852487661380939129617221965865334337339917854980129866443151633780121300913856331580
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24646003,
1.54837985,
8.45933186
],
[
1.03395025,
10.42110233,
6.51458551
],
[
1.97309912,
5.63825651,
4.0276968
],
[
2.2608576,
7.05534522,
0.92386009
],
[
11.22468667,
5.07168084,
10.1074402
],
[
9.21755358,
8.49320303,
4.6686026
],
[
7.65984815,
0.39251241,
8.41605037
],
[
5.9020045,
2.66204086,
6.41503274
],
[
9.69626541,
2.35876146,
0.11744961
],
[
9.73964263,
0.6801312,
5.42756594
],
[
1.45209804,
10.08689394,
9.72513809
],
[
5.96200886,
6.38279235,
4.48920278
],
[
4.54848896,
10.81492682,
6.02786267
],
[
5.99164073,
2.60449501,
10.19038917
],
[
5.19251039,
6.45634652,
9.55901798
],
[
10.79638919,
5.98404053,
6.89066112
],
[
7.211277,
4.899841,
1.22187136
],
[
3.90751881,
0.92351103,
3.10919388
],
[
8.47771995,
7.93479505,
8.33674952
],
[
10.14876428,
5.94346487,
1.96920277
],
[
2.53748694,
2.22780522,
5.97196946
],
[
4.20664037,
9.5682476,
0.22187997
],
[
0.74227084,
2.72747502,
3.07977432
],
[
9.45450219,
10.40236994,
11.22898306
],
[
2.73726975,
7.63249283,
6.79868511
],
[
2.59398232,
1.2102435,
0.0667604
],
[
2.83613289,
4.36038046,
8.55273823
],
[
3.67269222,
4.20138561,
0.55947159
],
[
7.16189794,
8.12602111,
0.33376858
],
[
7.36233572,
10.92686925,
2.31329665
],
[
3.49192413,
8.49481692,
3.77237879
],
[
8.61550429,
3.71680043,
4.6425853
],
[
0.91000779,
5.33239443,
8.16189409
],
[
7.74301793,
7.17746747,
4.9716085
],
[
6.01103658,
0.53967898,
7.02361284
],
[
10.59054801,
10.10167652,
5.44344136
],
[
3.71448501,
8.45718344,
1.78904897
],
[
0.26335304,
4.75567824,
2.94990028
],
[
10.31369887,
2.31986745,
4.12249353
],
[
3.67905388,
6.39427417,
8.11399638
],
[
9.77276084,
7.75729203,
6.6913017
],
[
8.1209875,
9.81338951,
7.85470918
],
[
1.15801019,
6.37395191,
5.82826475
],
[
8.54635618,
8.7829137,
10.29804381
],
[
9.3828157,
1.06217148,
7.34295108
],
[
1.66269049,
8.86630214,
7.914968
],
[
3.65038105,
6.13727577,
11.14531557
],
[
2.82452939,
0.13784484,
6.69851613
],
[
10.02363993,
4.45581765,
0.32110271
],
[
1.79962885,
3.65035975,
4.73529513
],
[
1.91788115,
4.19195342,
10.34765399
],
[
4.06406273,
2.16925308,
10.68156906
],
[
8.7329344,
0.57140693,
1.13669976
],
[
5.54987865,
3.7942915,
0.76247664
],
[
8.49340719,
9.34582347,
1.49150222
],
[
0.0252104,
10.08988211,
11.07639553
],
[
2.93185423,
5.23744475,
2.18625341
],
[
2.38435288,
8.54137764,
10.82997473
],
[
6.69543313,
4.32447212,
5.38949299
],
[
10.13837293,
7.31414321,
3.44869011
],
[
8.39200204,
10.55260432,
4.21152352
],
[
1.14048428,
0.91663286,
10.02754772
],
[
3.2765846,
10.87337983,
10.21732484
],
[
9.97840046,
6.25442899,
8.83349743
],
[
9.70073865,
4.71241578,
5.94501396
],
[
8.45634698,
6.65268413,
1.1760755
],
[
6.0950886,
9.73516848,
1.14930785
],
[
6.16970955,
5.57164328,
2.77209272
],
[
5.48895806,
8.19009278,
3.90712046
],
[
2.09952626,
9.0328513,
5.3916805
],
[
9.48994012,
0.7150832,
9.97615936
],
[
6.62404314,
6.18477808,
11.07017402
],
[
4.40118236,
8.925047,
6.52123346
],
[
0.13857661,
10.77847275,
8.29932382
],
[
4.6706,
4.3646287,
9.58819407
],
[
2.0644886,
1.31802866,
3.9966664
],
[
1.69234899,
2.6994141,
7.86166518
],
[
0.45743369,
6.42647276,
0.4186353
],
[
3.48990736,
11.22306382,
1.39491213
],
[
5.9150396,
0.88979463,
2.54046627
],
[
4.476553,
1.53925095,
5.14964333
],
[
6.83150965,
6.99766307,
8.44454918
],
[
6.58454538,
0.75734481,
10.06062842
],
[
3.65520608,
6.54555552,
4.85927622
],
[
0.45853673,
1.15107322,
6.21873105
],
[
1.83886546,
7.40072817,
3.02580453
],
[
8.69816311,
4.41586931,
2.68219114
],
[
10.6849362,
3.12160416,
9.52067912
],
[
2.8270705,
2.53655169,
1.70358768
],
[
7.75582043,
3.13208796,
11.23682719
],
[
11.26929553,
1.96270267,
1.38596994
],
[
4.02097486,
10.46888914,
4.0246428
],
[
7.88628849,
1.96944194,
5.36778466
],
[
5.36850885,
8.31037375,
10.37859216
],
[
6.66035548,
2.77439092,
8.26280811
],
[
4.01535892,
3.43245339,
6.87102951
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2399"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6321718072107126758850519
|
632171807210712675885051951862203363695572143210774759169149432402706895273403467728976623027181255089229215038139612073670883204294644818077925500724736
| 2025-04-16T18:06:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.545666
|
[
[
0.54095086,
-0.71210405,
-0.1422149
],
[
-1.03896357,
0.09730713,
-1.22342325
],
[
-0.31999328,
0.6453783,
1.22133655
],
[
-0.35173551,
-0.88101401,
-0.54549054
],
[
0.37761567,
-0.54690743,
-0.42247698
],
[
1.62886798,
0.22249953,
-0.44164871
],
[
-1.41016562,
0.8000192,
-0.21286311
],
[
-0.76442759,
-0.53697585,
0.03806162
],
[
0.04612668,
-0.25833829,
-0.54042456
],
[
0.1312711,
-0.59501101,
1.41650172
],
[
-0.41603748,
-0.69696013,
-1.22253374
],
[
-1.09594767,
-0.5954019,
-0.8637559
],
[
0.25372084,
-0.30544613,
-1.58503219
],
[
-1.31532346,
0.34256174,
0.73797943
],
[
0.20113936,
-0.70374177,
1.62943687
],
[
1.72681714,
0.72286148,
-0.84202684
],
[
-0.8970933,
-0.13046663,
-0.97677454
],
[
-0.42257573,
-0.87754074,
0.05747019
],
[
-0.34428269,
-0.78652613,
1.16076172
],
[
0.22138622,
-0.00506588,
1.19905723
],
[
0.03889203,
0.14893161,
-0.10274868
],
[
0.63319534,
-0.47559286,
-0.22017828
],
[
0.73011534,
0.33830167,
-1.15281323
],
[
0.97872861,
-0.49096204,
1.20101735
],
[
-0.00093635,
-1.32007417,
-0.04156884
],
[
0.71464411,
0.79151834,
-0.30220651
],
[
-0.46897219,
0.53778293,
0.00085185
],
[
0.28918413,
1.3763379,
-0.43531766
],
[
-1.01430738,
1.207807,
-1.39866478
],
[
-0.75311779,
-0.64270034,
1.55436619
],
[
0.86433806,
-0.33274625,
1.13227619
],
[
-0.35681258,
0.9923213,
0.12121021
],
[
0.01685536,
0.13616518,
0.19709835
],
[
0.96827042,
0.27502479,
0.41640887
],
[
0.84045211,
-0.39894399,
0.54624701
],
[
-0.15157211,
-0.312472,
-0.19510952
],
[
-0.17117685,
-0.33791764,
-0.07104117
],
[
-0.48515559,
0.88496249,
0.10533289
],
[
-1.11494042,
0.34594045,
-0.19353413
],
[
0.08795257,
0.08666941,
-0.1377996
],
[
0.24606449,
0.45301961,
-0.83493907
],
[
-0.34381985,
-0.24842024,
-0.07178564
],
[
-0.93501359,
0.08346811,
0.64167197
],
[
0.20371832,
0.31925321,
-0.14771422
],
[
0.60113312,
-0.05403279,
0.0410213
],
[
-0.20214984,
-0.04779242,
-0.15196676
],
[
0.73680206,
-0.16369522,
-0.713716
],
[
0.50361923,
1.13695626,
-0.31890388
],
[
0.08636576,
0.24625688,
-0.64641238
],
[
0.57899039,
0.70686002,
-0.13134166
],
[
0.32415538,
0.11841903,
0.08977286
],
[
0.49586105,
0.5103044,
-0.69201768
],
[
1.09145039,
0.71495038,
-1.19406618
],
[
-0.57848419,
-0.22352473,
0.8833783
],
[
0.49534525,
0.43364545,
-0.7844744
],
[
-1.61004884,
0.03193934,
-0.01728123
],
[
0.58356817,
-0.83215029,
0.76583136
],
[
-0.22899342,
1.05250685,
0.11575246
],
[
0.69915057,
0.03742586,
-0.1427654
],
[
-0.57373246,
0.57988685,
0.16193592
],
[
-0.66508051,
-0.42201171,
-0.06578238
],
[
0.25469702,
-0.30232407,
-0.05171816
],
[
0.44936044,
0.81174224,
-0.62488736
],
[
-0.90205358,
0.56391911,
0.0742983
],
[
-0.55306285,
-0.93965033,
-0.15417283
],
[
1.50643724,
-1.61475243,
1.07574438
],
[
-1.07986323,
-1.40332609,
-1.41953485
],
[
-0.04605593,
-0.0673663,
0.5668761
],
[
0.07501865,
-0.48125785,
0.22926297
],
[
0.01982477,
0.02149884,
-0.14992879
],
[
0.31136874,
0.06091669,
0.61713577
],
[
0.06403327,
0.81943186,
0.3954473
],
[
0.06978464,
0.12336632,
-0.0165387
],
[
-0.42683313,
0.51580431,
1.67580664
],
[
0.43623033,
-0.11397542,
0.38195822
],
[
1.37576502,
-1.16194585,
0.06116483
],
[
-0.21360945,
-0.37791666,
-0.18872988
],
[
-0.45545557,
0.27290064,
0.60526299
],
[
-0.11428588,
0.94345382,
1.23729918
],
[
0.86970968,
0.68061676,
-0.16084428
],
[
-0.80967888,
0.20607809,
0.42018092
],
[
0.74482496,
0.60569878,
-0.81299309
],
[
-0.72427154,
-0.17872465,
-0.50899682
],
[
0.01921297,
-0.47445447,
-0.76385602
],
[
0.22119724,
-0.26197129,
0.4863366
],
[
0.60716364,
-0.17026156,
0.27908052
],
[
0.01236696,
0.08356488,
-0.23093762
],
[
0.03948764,
-0.26874899,
0.24152636
],
[
-0.23366329,
0.52014918,
0.14778904
],
[
-0.04468798,
-0.11688597,
-0.05618384
],
[
-0.25168669,
-0.05391769,
0.24611405
],
[
-0.71936252,
0.58377028,
0.40860678
],
[
-0.71586565,
0.32102538,
0.06840001
],
[
0.08302673,
-0.56694788,
-0.18466564
],
[
0.25140164,
-0.55962646,
0.5095265
],
[
-0.10963349,
-0.46637973,
-0.61471813
]
] |
[
[
0.020658448276116553,
-0.0068491200954615755,
0.009129355989913594
],
[
-0.0068491200954615755,
0.017083973817027004,
0.007891599125748522
],
[
0.009129355989913594,
0.007891599125748522,
0.02353579086129179
]
] | true
| null | null | null | null | null | 2.456421
| 1.017898
| null |
CO_3311091323497934174324031
|
3311091323497934174324031732880495280189494923401439088201388358521003670110768254102795134204905627400929469346565069891714482066460317314404034804584594
|
9877610335144141374436022933986824557704286806134538583147695101995026926027760384621347610272314194739473990967633381982179824020131732273574585224201649
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03698022,
1.66781892,
8.83612498
],
[
1.0680761,
10.36258781,
6.52761008
],
[
1.91157229,
5.61684502,
4.04861058
],
[
2.27515492,
7.05471348,
1.04411841
],
[
10.89219844,
5.32594565,
10.27108458
],
[
9.09985438,
8.55008598,
4.9607941
],
[
7.69337059,
0.23588919,
7.73776623
],
[
5.89169959,
2.58825897,
6.13246331
],
[
9.68708621,
2.4887122,
0.28672941
],
[
9.79859913,
0.59205209,
5.22924034
],
[
1.4453352,
10.04680433,
9.84807301
],
[
5.83458268,
6.63696857,
4.52111982
],
[
4.45839682,
10.27471717,
6.11604804
],
[
6.28114815,
2.89312246,
9.91775315
],
[
5.16569062,
6.5488148,
9.41576147
],
[
10.82217502,
5.83217254,
7.15803321
],
[
7.3423317,
5.04337429,
1.24580005
],
[
4.00071275,
1.00361141,
3.02184293
],
[
8.26864033,
7.90703267,
8.12993604
],
[
10.21100465,
6.10174584,
2.07936589
],
[
2.44507429,
2.08390168,
5.85769621
],
[
4.22030325,
9.51126347,
0.32257045
],
[
0.45654239,
2.81041266,
3.3813638
],
[
9.21264324,
10.54555077,
10.81628388
],
[
2.69310716,
7.61056754,
6.98801834
],
[
3.12713049,
1.12626219,
11.09059123
],
[
2.98704342,
4.09810123,
8.57921811
],
[
3.70776829,
4.1021537,
0.72637786
],
[
7.24199368,
8.1287291,
0.38028726
],
[
7.54880869,
10.98119037,
2.24809576
],
[
3.23282716,
8.64084657,
3.71470786
],
[
8.57002735,
3.70840693,
4.78284084
],
[
0.87362781,
5.22700434,
8.67817676
],
[
7.41154891,
7.54050163,
5.0952454
],
[
5.82047229,
0.31025092,
6.59030045
],
[
10.5847176,
9.98709793,
5.64009598
],
[
3.79934029,
8.23314791,
1.83787356
],
[
0.21448789,
4.81544174,
3.05495264
],
[
10.13362449,
2.33280478,
4.28163079
],
[
3.46878047,
6.13651635,
8.2142177
],
[
9.68447191,
7.47668556,
6.74605255
],
[
8.0947673,
9.65799079,
7.18960787
],
[
1.21789333,
6.35390517,
6.00338642
],
[
8.38233929,
8.62747452,
10.03210763
],
[
9.4435532,
0.98885671,
7.20921876
],
[
1.56208045,
8.81871689,
8.09949863
],
[
3.35308037,
5.91854655,
11.13842641
],
[
2.85888048,
0.0184572,
6.66939975
],
[
9.67799379,
4.68231215,
0.66835934
],
[
1.60716391,
3.75935524,
4.99862959
],
[
2.74629986,
3.23638645,
10.4236363
],
[
5.00451676,
1.53382421,
10.5373586
],
[
8.58913362,
0.82248486,
1.12946471
],
[
5.66108148,
4.01940039,
0.5997827
],
[
8.59661362,
9.52156905,
1.16869861
],
[
11.16635908,
9.90356391,
10.88097811
],
[
2.73691559,
5.22882454,
2.17384392
],
[
2.39856342,
8.4593467,
10.96966413
],
[
6.52253659,
4.3464885,
5.3165402
],
[
10.00411277,
7.3510005,
3.68027951
],
[
8.7102608,
10.587153,
3.99935332
],
[
1.30504341,
0.9219224,
10.20904373
],
[
3.36466586,
10.61326274,
10.15688485
],
[
9.77929686,
6.1875894,
8.92501652
],
[
9.78583049,
4.67508049,
6.03665383
],
[
8.37703298,
6.90461585,
1.3423889
],
[
6.17494018,
9.74735591,
1.38119646
],
[
6.14201888,
6.09322885,
2.65963729
],
[
5.09396946,
8.6044028,
4.53882621
],
[
2.24410062,
8.98850075,
5.50993393
],
[
9.93459826,
1.04863527,
10.15585148
],
[
6.6975376,
6.12498513,
10.8971055
],
[
4.34308465,
8.71873598,
7.3063717
],
[
0.40205156,
11.04391224,
8.20109683
],
[
4.99855753,
4.39080733,
9.28832838
],
[
2.01593094,
1.69233551,
3.72955796
],
[
1.56824293,
2.68010594,
7.78352878
],
[
0.32540068,
6.42078929,
0.50869436
],
[
3.39783074,
11.06741856,
1.26795998
],
[
5.89171817,
0.60901062,
2.79733054
],
[
4.44063492,
1.9502567,
4.81732063
],
[
6.61983693,
6.81813897,
8.1792214
],
[
7.75531151,
11.27883184,
9.62487961
],
[
3.62273071,
6.61726478,
4.8986582
],
[
0.52169581,
0.91472666,
5.65803383
],
[
1.5495349,
7.4341031,
3.02507287
],
[
8.55610832,
4.55920173,
2.98886272
],
[
10.72329319,
3.36412045,
9.92168088
],
[
3.46527601,
2.2527104,
1.48702467
],
[
7.85262012,
3.25341907,
11.10537539
],
[
11.25147369,
2.39363529,
1.52001904
],
[
3.7390809,
10.5579146,
4.01605591
],
[
7.8463176,
1.89435885,
5.32247779
],
[
5.41440418,
8.34073491,
10.4920694
],
[
6.76962572,
2.3997494,
7.99064022
],
[
4.00148792,
3.19064712,
7.06373735
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4845"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6324158106546150517067053
|
6324158106546150517067053234050247078921859628672512301095511168443561984130360259249753003008386618856642024110247387852536717389857579752211646919660349
| 2025-04-16T17:17:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.157369
|
[
[
0.75572366,
0.75353605,
-1.19415752
],
[
-0.37613105,
1.33281836,
-0.17355025
],
[
0.372105,
0.49651627,
-0.51905387
],
[
-0.20748629,
-0.13344289,
-0.11606527
],
[
-0.17302076,
-0.07402434,
0.08611699
],
[
0.04664414,
1.20817063,
1.18047699
],
[
0.06695531,
1.03240444,
-0.20074394
],
[
1.55666396,
0.13926048,
-0.14661948
],
[
-0.56491187,
0.01274676,
-0.91343943
],
[
0.35787951,
-0.19398268,
-1.4444137
],
[
0.62703274,
0.21410426,
-0.54009176
],
[
-1.08270559,
-0.74214704,
-0.68815803
],
[
0.72794566,
-0.26816354,
0.79116013
],
[
-0.03137126,
1.48296186,
1.51270627
],
[
-0.91067608,
0.36116592,
-0.22775984
],
[
-0.0663521,
-0.46906016,
-0.97796438
],
[
0.01808148,
1.55302781,
-0.21948667
],
[
-1.75981708,
0.24458771,
0.25143402
],
[
0.47108839,
-0.20789177,
0.47933054
],
[
1.27069825,
-1.04594559,
-0.87783625
],
[
-0.86176875,
-0.05795776,
0.9219053
],
[
0.86395192,
-0.77473384,
-0.68539919
],
[
0.33026289,
0.62421299,
-0.12714994
],
[
0.74974229,
0.63414485,
-0.58330272
],
[
1.00895584,
-0.42686402,
-1.60841679
],
[
-0.60609074,
1.11386772,
0.06999235
],
[
-0.45171089,
-0.19017205,
0.477387
],
[
1.21814826,
-1.62123386,
0.15501102
],
[
-0.64929324,
0.16314708,
-0.63196575
],
[
-0.2812034,
0.09749172,
-1.82062964
],
[
1.03204628,
-0.96413669,
1.69181061
],
[
0.01315438,
0.34910624,
0.28945236
],
[
0.13917053,
0.01324692,
0.95835285
],
[
1.17677649,
0.45931331,
0.15887159
],
[
0.10984941,
-1.05793326,
0.82909434
],
[
-0.57155255,
-1.20106876,
-0.72313093
],
[
0.10075179,
-0.47290779,
-1.18124672
],
[
-0.78787289,
0.27855784,
0.05124365
],
[
-0.92637326,
0.08579907,
0.11528683
],
[
-0.34343572,
0.24650036,
0.17552178
],
[
0.28766183,
0.6446398,
0.0996473
],
[
-0.7744932,
0.27353686,
-0.14592785
],
[
0.51143646,
0.59956128,
-0.09783649
],
[
0.00084136,
-0.98044602,
0.82709067
],
[
-0.89970161,
-0.19485004,
1.67980198
],
[
-0.75386141,
1.10698018,
0.1925051
],
[
0.74134145,
-0.45849532,
0.64238423
],
[
-0.72370472,
0.48097804,
-0.39325158
],
[
-0.37467922,
0.02491669,
-0.37091742
],
[
0.40301193,
-0.69927476,
-0.04154735
],
[
0.49601043,
-0.23906346,
0.2664612
],
[
0.37911367,
-0.46166975,
0.11607678
],
[
-0.74997691,
0.40640986,
0.37268816
],
[
-2.30151835,
-0.37948726,
-0.59221375
],
[
-0.06498106,
-0.43431621,
0.67207476
],
[
-0.31895976,
0.02258564,
0.2369044
],
[
-0.11904725,
-0.06344406,
0.29966513
],
[
0.00179569,
0.7898394,
-0.23176692
],
[
-0.40578616,
-0.13020978,
-0.05965885
],
[
0.2937636,
0.16497639,
0.15900367
],
[
0.42986734,
-0.56224137,
1.00812224
],
[
0.1742473,
-0.65841641,
-0.14130693
],
[
-0.68681033,
-0.62522385,
0.34622775
],
[
-0.13953817,
-0.01191638,
0.66166757
],
[
0.27381826,
0.2011892,
0.79520767
],
[
0.01319402,
-0.41427659,
-0.03242059
],
[
-0.74095446,
0.79184977,
0.47012287
],
[
0.35847275,
0.26369035,
0.34423267
],
[
-0.63218467,
-0.24103343,
-1.00050794
],
[
0.15671075,
-0.03905534,
0.42373266
],
[
-0.92935778,
-0.27210288,
0.50127219
],
[
0.01556238,
0.13481308,
0.32240459
],
[
-0.1870546,
-0.28489545,
0.06376387
],
[
0.31082092,
-1.2764709,
1.43683101
],
[
0.32259793,
-0.69520275,
0.22978594
],
[
0.29913047,
-0.2534818,
-0.2145417
],
[
-0.06990828,
0.78765909,
-0.04838946
],
[
-0.10050708,
0.16228795,
-0.55425547
],
[
0.55415765,
0.30525077,
1.18854858
],
[
2.05191532,
-0.61205153,
-0.61087988
],
[
-0.85172813,
0.15024694,
-0.25589157
],
[
0.96544603,
0.67242713,
-0.34688248
],
[
-0.29232849,
0.63309483,
-0.83476747
],
[
-0.99234085,
-0.85034802,
-0.54425749
],
[
0.44251666,
-0.43614411,
0.08686909
],
[
0.42663759,
0.7686018,
-0.14305625
],
[
-0.01556429,
-0.08456945,
-0.1646691
],
[
-0.23484337,
0.41104563,
0.78913402
],
[
0.21336964,
0.50423293,
-0.82516462
],
[
0.22059154,
-0.28290417,
-0.25634246
],
[
0.01758883,
-0.52575376,
0.75616679
],
[
-0.76836176,
0.18695333,
-0.23822433
],
[
0.6074188,
-0.19623518,
-0.39669551
],
[
0.12016271,
-0.56437359,
0.65437634
],
[
-0.00549088,
-0.12980156,
-0.95090358
],
[
0.58415247,
-0.47855687,
-0.78685686
]
] |
[
[
0.022909419194790438,
-0.003993736138032654,
0.008751283914627948
],
[
-0.003993736138032654,
0.02139159144195147,
0.0035322001872516652
],
[
0.008751283914627948,
0.0035322001872516652,
0.020409292786754414
]
] | true
| null | null | null | null | null | 2.406598
| 1.03649
| null |
CO_4320551425999602535742200
|
4320551425999602535742200716020026428095250563122518452392406826071506076792000553031186024144421688956787480096501677076201946360710229419246324497795024
|
13067551956675004992198144061374658087507546145006265207643352931969007408517768893903585501631671022699176446241115909127749045010863722686866577668734678
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05363251,
1.57700158,
8.88665149
],
[
1.14489012,
10.33097496,
6.37697803
],
[
1.87261212,
5.67418546,
4.27690466
],
[
2.143368,
7.06041349,
1.12032731
],
[
10.88030955,
5.2955343,
10.25624558
],
[
9.12229811,
8.59386688,
4.85155151
],
[
7.65821782,
0.19806242,
7.81539541
],
[
5.76405226,
2.58670648,
6.26377531
],
[
9.76854806,
2.4583157,
0.33215457
],
[
9.89598931,
0.76216157,
5.48030704
],
[
1.38678442,
9.99411784,
9.73574923
],
[
5.91938629,
6.52564315,
4.69023739
],
[
4.62489455,
10.36088158,
5.86044124
],
[
6.24200739,
2.84951853,
9.92373017
],
[
5.25610746,
6.43789385,
9.55762694
],
[
10.79351329,
5.86396938,
7.10575152
],
[
7.34474738,
4.86581915,
1.24415183
],
[
4.08368574,
1.04011194,
2.87707574
],
[
8.18852013,
7.81408344,
8.03873927
],
[
10.0408332,
6.06978314,
2.24984335
],
[
2.56501662,
2.06518027,
5.78205355
],
[
4.11783255,
9.52982546,
0.21339482
],
[
0.5500275,
2.80962299,
3.3389642
],
[
9.18736837,
10.52495059,
10.82835778
],
[
2.80179325,
7.61039749,
7.06201039
],
[
3.09380393,
1.19732045,
11.04772554
],
[
2.80745598,
4.15225717,
8.54156696
],
[
3.64946404,
4.37344513,
0.61429869
],
[
7.2880636,
8.10764492,
0.2599033
],
[
7.5252805,
10.9092544,
2.30676414
],
[
3.3509392,
8.60409146,
3.75878537
],
[
8.48498502,
3.74488242,
4.79408338
],
[
0.8669291,
5.23108445,
8.523641
],
[
7.51715347,
7.4967622,
5.09972861
],
[
5.9643577,
0.42273286,
6.52971851
],
[
10.59560167,
10.18664045,
5.63490421
],
[
3.66655693,
8.36681078,
1.86337276
],
[
0.28034159,
4.86605254,
3.20187754
],
[
10.12365596,
2.33039317,
4.13229461
],
[
3.61432963,
6.08821768,
8.09842561
],
[
9.66087506,
7.44765902,
6.57946917
],
[
8.171012,
9.65617194,
7.21091276
],
[
1.10485024,
6.33365167,
6.04207808
],
[
8.26051217,
8.71541393,
9.83507722
],
[
9.56878156,
1.07460748,
7.34866038
],
[
1.53420805,
8.70500185,
8.06189936
],
[
3.24567,
6.14258548,
10.94679158
],
[
2.96799708,
0.05959083,
6.42603691
],
[
9.70509532,
4.66160127,
0.54173314
],
[
1.76009438,
3.80861897,
4.99958614
],
[
2.51650121,
3.45189762,
10.40579113
],
[
4.79259842,
1.71681685,
10.25893148
],
[
8.91216133,
0.6556051,
1.17310523
],
[
5.63404452,
4.05903626,
0.9989067
],
[
8.6032524,
9.4971362,
1.05946247
],
[
10.94251706,
9.69428693,
10.40157325
],
[
2.82318231,
5.29699797,
2.1358232
],
[
2.21895786,
8.6390105,
11.11290048
],
[
6.61221656,
4.44885394,
5.44006844
],
[
10.00407912,
7.55105217,
3.5301744
],
[
8.45387963,
10.47578362,
3.95902284
],
[
1.25378897,
0.83903416,
10.32730328
],
[
3.43815442,
10.73822406,
10.01084864
],
[
9.73254852,
6.23135647,
8.869983
],
[
9.78177044,
4.58845509,
5.9645929
],
[
8.37215459,
6.83658212,
1.40253907
],
[
6.16878246,
9.52181898,
1.20437865
],
[
6.10864135,
5.96846693,
2.8765062
],
[
5.24819139,
8.67195615,
4.78721235
],
[
2.1191095,
8.90566406,
5.35982463
],
[
10.04482064,
1.0156673,
10.2487504
],
[
6.74682987,
6.10372738,
10.92383112
],
[
4.22373587,
8.96401182,
7.22284175
],
[
0.57180052,
11.16986705,
8.04847384
],
[
4.9377763,
4.38682929,
9.54882082
],
[
2.14505032,
1.61204252,
3.75456386
],
[
1.64982601,
2.50260382,
7.80832792
],
[
0.23446336,
6.39400578,
0.68217573
],
[
3.44877418,
11.18106767,
1.19032966
],
[
5.97801038,
0.83749345,
2.70184757
],
[
4.53249877,
1.91844729,
4.85500158
],
[
6.51847189,
6.73073001,
8.08572178
],
[
7.62142024,
11.19190359,
9.71234136
],
[
3.74279167,
6.72245173,
4.9947951
],
[
0.52653942,
1.0809927,
5.68026331
],
[
1.62938365,
7.35653488,
3.13701099
],
[
8.62914099,
4.61105777,
2.96068703
],
[
10.71713365,
3.3547653,
9.80235125
],
[
3.38200925,
2.39255162,
1.47793553
],
[
7.76198972,
3.12293991,
11.31636211
],
[
0.0636825,
2.6242781,
1.42982459
],
[
3.89156216,
10.56930374,
3.91487939
],
[
7.75999288,
2.04003853,
5.5260023
],
[
5.31435053,
8.3310486,
10.33798059
],
[
6.81036327,
2.26417625,
8.1714065
],
[
3.97927996,
3.24595947,
7.10652714
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5356"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6324899894881666866395944
|
6324899894881666866395944900003219138500410173673752114915992334964617089673124193595325876668501338423750472440061824276806878395920178682922687235182354
| 2025-04-16T21:04:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.868916
|
[
[
0.2156174,
0.77169077,
0.03369171
],
[
-0.0897584,
1.46449701,
-0.23673281
],
[
-1.13480661,
0.07299039,
0.6428191
],
[
0.25526731,
-1.61155682,
1.17870161
],
[
0.08855064,
0.06563639,
0.37208626
],
[
-0.01325439,
0.30432515,
-1.05976981
],
[
-0.07802267,
0.23513814,
-0.2965498
],
[
-0.38397494,
-0.37528786,
0.44514461
],
[
0.50708811,
0.21718916,
-0.90535126
],
[
-0.14264553,
0.94439868,
0.34872052
],
[
-0.56976566,
-1.2892101,
-0.66787289
],
[
1.34785439,
-0.12685562,
0.1831854
],
[
-0.25710504,
-0.73084798,
0.15670322
],
[
-1.54508662,
0.17478947,
-0.33937071
],
[
-0.64863027,
-0.77651691,
-0.34187857
],
[
-0.27322553,
0.31659953,
0.2250369
],
[
-0.03495485,
-1.40911276,
0.64668419
],
[
-0.00648093,
0.09539975,
0.01059354
],
[
-1.48257963,
-1.01343082,
1.01405084
],
[
0.74942064,
-1.62930106,
-0.86219004
],
[
-0.17488544,
0.7478218,
0.79393917
],
[
0.58167386,
-0.99998862,
-0.67286021
],
[
-0.5692134,
0.4347527,
-0.6078606
],
[
0.51976248,
-0.15068712,
0.23773883
],
[
0.14237418,
-0.11228956,
1.15694831
],
[
0.16470297,
1.07998326,
-0.04114572
],
[
0.46242995,
-0.0725399,
0.30831687
],
[
0.15066567,
-0.56785389,
-0.75860824
],
[
0.66245505,
0.26712763,
-0.89269056
],
[
0.30352764,
-0.22113687,
0.38030147
],
[
-0.24585834,
0.52428521,
0.5558606
],
[
0.4737866,
-0.06901606,
-0.49021235
],
[
-1.05271495,
-0.20831022,
0.23186458
],
[
-0.65973703,
-0.67552947,
0.22559518
],
[
-0.00300952,
0.46698925,
0.09143157
],
[
0.7676413,
-0.55388187,
0.18739079
],
[
0.06180696,
0.38479584,
0.19416157
],
[
0.44445468,
-0.26063373,
0.05176165
],
[
0.08757842,
0.26152988,
-0.28354506
],
[
0.00041226,
0.40088513,
-0.46928886
],
[
0.4760085,
-0.88869564,
-0.15837268
],
[
0.43303475,
-0.01902948,
-0.31448885
],
[
-0.04075668,
-0.11253612,
-0.08668745
],
[
-0.17155888,
-0.26439793,
-0.40830967
],
[
-0.14255637,
-0.31143255,
-0.12816102
],
[
-0.43418442,
0.27759467,
0.72895122
],
[
-0.05697602,
0.76987498,
-0.32685766
],
[
-0.3299331,
0.40655833,
-0.55241106
],
[
-0.41555671,
-0.66025572,
-0.19076035
],
[
0.30049739,
-0.45201915,
0.03488384
],
[
-0.24435287,
-0.086712,
-0.54570461
],
[
0.55076193,
0.26915843,
-0.37670507
],
[
0.25142623,
-0.36917088,
-0.07598053
],
[
0.61839838,
-0.06961856,
0.05239614
],
[
-0.50864465,
0.67733184,
-0.25478591
],
[
-0.86330494,
0.51750516,
0.81354756
],
[
-0.02176352,
0.19282803,
0.321709
],
[
-0.32250846,
1.40740149,
-1.17543949
],
[
-0.342747,
0.26450483,
-0.51119764
],
[
-0.21265348,
1.57113149,
1.60521577
],
[
-0.26046025,
-0.20221386,
-0.06005467
],
[
0.37620617,
-0.64233582,
0.61682642
],
[
0.30475178,
0.82873392,
0.38957905
],
[
0.25857179,
-0.37590652,
-0.95707775
],
[
-0.08939936,
0.02747931,
-0.26557856
],
[
-0.40272739,
0.56602269,
-0.07979167
],
[
0.55589672,
0.50116507,
0.85191523
],
[
-0.37821,
0.30962667,
0.26486351
],
[
-0.43575953,
-0.1243263,
-0.58674476
],
[
0.83310849,
-0.43780134,
-0.81957758
],
[
0.06984682,
-0.31249501,
0.48891453
],
[
-0.02797437,
0.96870056,
0.00735805
],
[
0.03905568,
0.06883774,
-0.43100765
],
[
0.20556278,
0.18261593,
-0.08847439
],
[
-0.43857202,
-0.75202846,
0.10244724
],
[
0.8376126,
-0.57200679,
0.95185181
],
[
-0.34046537,
-0.43306251,
-0.29231108
],
[
0.98949595,
1.14627118,
0.48724546
],
[
-0.12592208,
-0.2055322,
0.88016441
],
[
-0.51743788,
0.02730779,
-0.10499116
],
[
-0.2046903,
-0.52815402,
0.73344085
],
[
1.48675345,
0.74977426,
-0.40588008
],
[
0.23559753,
0.18639067,
0.30929767
],
[
-0.16598182,
0.35526231,
-0.72248759
],
[
0.52160242,
-0.14399459,
-0.11071161
],
[
0.1522341,
-0.25166042,
-0.05788621
],
[
-0.25430956,
0.14787523,
0.17657762
],
[
-0.19162985,
-0.19114558,
0.10383775
],
[
-0.20269043,
0.04942116,
-0.14152055
],
[
0.52524077,
0.30927738,
0.07081069
],
[
-0.31592217,
-0.0865785,
-0.05536751
],
[
-0.16697056,
-0.22872224,
0.42369308
],
[
-0.59809765,
0.22391519,
-0.17421608
],
[
-0.01623952,
-0.43711499,
-0.36085264
],
[
0.21322251,
-0.0355222,
0.15318623
],
[
0.40563055,
-0.15488366,
-0.43947636
]
] |
[
[
0.05163409650722074,
0.00027919131648335187,
-0.0024115183119266747
],
[
0.00027919131648335187,
0.033034100649635446,
0.007234755306947492
],
[
-0.0024115183119266747,
0.007234755306947492,
0.030042584927975007
]
] | true
| null | null | null | null | null | 2.25619
| 0.841306
| null |
CO_3913265970795320741130688
|
391326597079532074113068821975071396233638066816091293045140569575176453750283652141946403457735459922830435268329476316034209315722090341146669107751922
|
12260855462225298012689121898452866821756326743502496392984091893040463755377661428799055239310238967954173581403646430986993973786680991218351060586349819
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.09162064,
1.3184798,
8.33508328
],
[
0.98801254,
10.19208452,
6.42281467
],
[
2.04048729,
5.56793308,
3.93892501
],
[
2.18825885,
7.1885472,
0.85090005
],
[
11.25425748,
4.97736493,
10.18476178
],
[
9.30858165,
8.45338951,
4.83606084
],
[
7.5525897,
0.48982646,
8.35250054
],
[
5.92347966,
2.68459029,
6.32452776
],
[
9.71847484,
2.37524029,
0.12431803
],
[
9.62965648,
0.65288771,
5.25167591
],
[
1.44164834,
10.0255681,
9.62803647
],
[
5.88971023,
6.53004672,
4.4907845
],
[
4.58952981,
10.79677484,
5.91391185
],
[
6.05664528,
2.68933828,
10.24685588
],
[
5.20844144,
6.5259077,
9.66995898
],
[
10.99197089,
6.05134849,
7.13373801
],
[
7.25220568,
4.87918394,
1.24759012
],
[
4.00886754,
1.11156209,
2.9821588
],
[
8.42201153,
8.02748993,
8.36275548
],
[
10.18657485,
5.90913826,
2.10010769
],
[
2.42084491,
2.07499495,
5.93804867
],
[
4.19809291,
9.74811215,
0.21632124
],
[
0.77551526,
2.63018397,
3.09914797
],
[
9.43592875,
10.30487462,
11.1260201
],
[
2.91679227,
7.54766191,
6.68321262
],
[
2.4237302,
1.23744757,
11.32076455
],
[
2.87052069,
4.22026155,
8.58507515
],
[
3.5788176,
4.18425295,
0.63096095
],
[
7.172101,
8.08045887,
0.55726142
],
[
7.46263793,
11.01484786,
2.25816298
],
[
3.45935836,
8.57451352,
3.6659261
],
[
8.59645183,
3.94522299,
4.90297963
],
[
1.11731773,
5.33556342,
8.39907621
],
[
7.61623765,
7.55624914,
4.98075043
],
[
6.12246544,
0.46970971,
6.73280932
],
[
10.49873672,
10.11294783,
5.40600105
],
[
3.5965607,
8.53083934,
1.6844745
],
[
0.30018507,
4.7522191,
3.06025577
],
[
10.43837367,
2.06295492,
4.09973484
],
[
3.6134841,
6.27008994,
8.18735454
],
[
9.75179664,
7.84228281,
6.76885633
],
[
7.77314592,
9.84703069,
8.06831619
],
[
1.2406391,
6.4768555,
5.92395471
],
[
8.41874284,
8.69690451,
10.36194905
],
[
9.29027309,
1.07637103,
7.27395083
],
[
1.84291476,
8.84411299,
7.83059207
],
[
3.64303236,
6.1227872,
11.30982519
],
[
2.87495518,
0.05935767,
6.68192763
],
[
10.01347313,
4.38168353,
0.48840574
],
[
1.88668682,
3.70056224,
4.78857745
],
[
1.97122861,
4.09381062,
10.55204306
],
[
3.90685252,
2.26212764,
10.63799322
],
[
8.79728773,
0.65208965,
1.08273802
],
[
5.49437721,
3.76571939,
0.82583931
],
[
8.64117048,
9.32847305,
1.46140447
],
[
11.25778856,
9.65382412,
10.85242163
],
[
2.97535053,
5.14568365,
2.26714131
],
[
2.43593451,
8.52245196,
10.82795037
],
[
6.76163261,
4.44828611,
5.60197997
],
[
10.14042721,
7.2098676,
3.5303363
],
[
8.43991652,
10.67175993,
4.04933998
],
[
1.00964485,
0.83202434,
9.89189651
],
[
3.18178832,
10.84779895,
10.1387348
],
[
10.08265125,
6.36656017,
9.08518975
],
[
9.90525031,
4.71018046,
6.22096739
],
[
8.44245887,
6.59004859,
1.32625584
],
[
6.11374803,
9.80209225,
1.1441051
],
[
6.25142587,
5.59762851,
2.83862188
],
[
5.39940499,
8.24341441,
3.78667838
],
[
2.03997621,
8.99365275,
5.23998812
],
[
9.35824915,
0.65701291,
9.82419326
],
[
6.58395873,
6.0670909,
11.13601276
],
[
4.44574387,
8.925099,
6.50951361
],
[
0.01913969,
10.56666509,
8.20060864
],
[
4.89136401,
4.46312113,
9.56018651
],
[
1.95222057,
1.26172181,
3.89150664
],
[
1.63711675,
2.72124841,
7.78957831
],
[
0.30136187,
6.25103817,
0.46268686
],
[
3.48036471,
0.04377659,
1.24763839
],
[
6.01204537,
0.95727932,
2.64487511
],
[
4.46824911,
1.85905824,
4.89658557
],
[
6.70920012,
6.97303874,
8.44270053
],
[
6.40407729,
0.72381557,
9.96063335
],
[
3.79239527,
6.48861523,
4.99536385
],
[
0.3722477,
0.9702784,
6.29338384
],
[
1.80695397,
7.40347604,
2.96950981
],
[
8.78509872,
4.46062047,
2.93706344
],
[
10.60995338,
3.04093288,
9.6632273
],
[
2.87324952,
2.49118952,
1.78712997
],
[
7.7439806,
3.08421007,
11.28842253
],
[
0.20953756,
2.01611505,
1.20153788
],
[
4.04226196,
10.58867478,
3.92699533
],
[
8.00479435,
2.11797088,
5.30564898
],
[
5.41298391,
8.35655017,
10.63678946
],
[
6.68243848,
2.60671118,
8.19219679
],
[
4.00538155,
3.2345446,
7.05111725
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2636"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6323921781799859660685191
|
6323921781799859660685191836744691346077257219522148720446091880913227347906048613638647478366433199043755675458537822119004200903050264634180906057906345
| 2025-04-16T16:08:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.607345
|
[
[
0.22000962,
-0.62358256,
-0.41901851
],
[
-0.25799644,
0.15678115,
-0.18760836
],
[
-0.33403048,
-0.08143469,
-0.03091938
],
[
-0.57652231,
0.65462985,
0.49993028
],
[
0.63177734,
0.17026739,
0.45683323
],
[
0.56097823,
1.27965562,
-1.21297839
],
[
-0.9915235,
0.04253361,
-0.06491147
],
[
-0.09735113,
-0.70945484,
-0.09691909
],
[
-0.01259098,
0.47713268,
1.16502201
],
[
-0.08364902,
0.10537108,
0.70770743
],
[
0.77214644,
-0.88887252,
0.98845028
],
[
-1.00831174,
0.50373385,
-0.08656091
],
[
0.06445485,
-0.41185626,
0.95757763
],
[
1.24420673,
0.49029304,
0.68148644
],
[
-0.75434436,
0.32093719,
0.11055894
],
[
0.78868545,
0.02408417,
1.28604886
],
[
-0.92447516,
-0.88924103,
0.12880824
],
[
0.06971918,
0.67306543,
-0.07530361
],
[
-0.01831622,
-0.09403463,
0.52554194
],
[
1.09450166,
-0.00008726,
-0.01246596
],
[
-0.44879643,
0.77703969,
-1.28174364
],
[
0.21915792,
0.69218908,
-0.30416687
],
[
-0.28021191,
-0.50744663,
-0.19099887
],
[
-1.0280138,
-1.51244628,
0.59012773
],
[
0.23495371,
0.09800998,
0.54483975
],
[
-0.68762119,
0.13888456,
-1.23336871
],
[
-0.36694247,
-0.42101082,
1.2480508
],
[
-0.55197955,
-0.45178748,
-1.99355543
],
[
1.09331742,
0.9213895,
-0.34379772
],
[
-0.18123547,
-0.01049048,
-0.68434627
],
[
-0.36581403,
0.16497491,
-1.42731305
],
[
0.66280512,
-0.12751863,
0.89123066
],
[
-1.21072576,
0.01705253,
-0.68835743
],
[
0.0280764,
-0.18287926,
-0.09921914
],
[
-0.12616492,
0.00625075,
-0.15203447
],
[
-1.11428113,
-0.28201034,
-0.38093834
],
[
-0.11201315,
0.26951457,
0.73378641
],
[
-0.27202798,
-0.11821577,
0.15418329
],
[
0.17692516,
0.45900946,
-0.37387088
],
[
0.59880771,
0.10505324,
-0.35209775
],
[
0.42834105,
-0.29398217,
0.30982063
],
[
0.16462555,
1.10791572,
-0.56485747
],
[
-1.05542679,
-0.65189582,
0.66169491
],
[
-0.18524455,
0.64228327,
1.51095801
],
[
-0.11267484,
0.19559033,
-0.38085712
],
[
-0.43465585,
0.0560193,
-0.68285273
],
[
-0.40605285,
0.00518881,
0.48396367
],
[
0.07890279,
-0.63971482,
-0.05136812
],
[
-0.85909986,
0.07988444,
-0.10835257
],
[
-0.06164774,
-1.12922686,
0.0379122
],
[
0.0205422,
0.16811549,
-0.36471888
],
[
-0.46026004,
-0.66568486,
0.06027107
],
[
0.02178907,
-0.13767856,
-0.24768586
],
[
0.09240591,
0.13234193,
0.20139277
],
[
-0.93363436,
-0.02272576,
-0.48615578
],
[
0.38308275,
0.46181373,
-0.42730211
],
[
0.16923169,
-0.02107035,
0.46892225
],
[
-0.48317418,
-0.41738431,
-0.10598012
],
[
0.5026843,
0.47417228,
-0.52482437
],
[
-0.78057943,
-0.1392275,
0.74909783
],
[
0.14805248,
0.14919682,
0.2787412
],
[
0.33270461,
0.07306034,
0.0662048
],
[
-0.61377934,
0.30378267,
0.44036423
],
[
0.74522613,
-0.59090703,
-0.28320566
],
[
-0.1484744,
-0.18281601,
-0.39402649
],
[
-0.20852388,
-0.34455475,
0.04501122
],
[
0.79360386,
0.00742287,
0.90761709
],
[
0.73166655,
-0.03284748,
-0.43765867
],
[
1.52457723,
-0.30859376,
-0.04466666
],
[
-0.16615388,
0.76489194,
0.9995446
],
[
-0.19856174,
-0.56493912,
-0.01767009
],
[
1.63321977,
-0.08459385,
1.25789851
],
[
0.58346695,
0.92249914,
-0.25667528
],
[
0.66665184,
-0.01488571,
0.32296433
],
[
0.06125317,
0.36756723,
-0.60229552
],
[
-0.0751453,
0.2299444,
0.76862731
],
[
-0.28397278,
0.2923717,
0.46312932
],
[
1.31613534,
0.34190446,
-0.18242523
],
[
0.0426855,
0.33849989,
0.44130726
],
[
0.70733691,
-0.7210224,
0.0080992
],
[
-0.41868812,
-0.54639852,
-0.17462837
],
[
-0.97723856,
-0.7516768,
-0.23464709
],
[
0.14287765,
0.49714616,
-0.42096856
],
[
-0.38528642,
-0.07757788,
-0.36766149
],
[
0.5559248,
0.3689525,
-0.15068375
],
[
0.69630657,
0.21618912,
0.11067258
],
[
-0.19879961,
0.07089709,
-0.05185016
],
[
0.87759431,
0.09581838,
-1.71326505
],
[
0.04951352,
0.41234342,
-0.28459767
],
[
-0.3456995,
0.38342751,
-0.18784307
],
[
0.32888254,
-0.19328926,
0.35819001
],
[
-0.01332161,
-0.23118231,
-0.3115855
],
[
-0.27764381,
0.31321015,
-0.18337915
],
[
0.02186491,
-1.30430386,
-1.35349301
],
[
0.29163764,
-0.30308243,
0.20144149
],
[
-0.62485348,
-0.32360996,
0.4509625
]
] |
[
[
0.044294545238442166,
-0.006183893062334717,
0.001986678452723057
],
[
-0.006183893062334717,
0.0315619704241786,
0.008547592382893422
],
[
0.001986678452723057,
0.008547592382893422,
0.034106621523858405
]
] | true
| null | null | null | null | null | 2.117323
| 0.905138
| null |
CO_9409893362379353771357879
|
9409893362379353771357879446043496687534404844818715141204753132243846273709344740670139061075872824573492610259592471067426171831135342279943406669185573
|
9469472874339890477948172521030606928635089102802812121446750026727231291123906893132039951136868651716144016300550095869414377753661697786347473015437958
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18935682,
1.51033884,
8.49122613
],
[
1.05814734,
10.34825389,
6.47797089
],
[
1.92534903,
5.67517997,
4.01329728
],
[
2.25700713,
7.02804711,
0.91005084
],
[
11.2380936,
5.05521889,
10.14884178
],
[
9.25593526,
8.45156115,
4.67473268
],
[
7.6809321,
0.40790973,
8.34025465
],
[
5.94269684,
2.67925441,
6.3587234
],
[
9.65227401,
2.39248885,
0.08578713
],
[
9.75195027,
0.69463608,
5.37017089
],
[
1.3634068,
10.10172195,
9.71475252
],
[
6.00639827,
6.35601949,
4.4628465
],
[
4.57995781,
10.77811473,
6.04128399
],
[
5.96149846,
2.6081387,
10.19395571
],
[
5.21011141,
6.48960702,
9.55705683
],
[
10.82526266,
6.01822224,
6.89166504
],
[
7.22378381,
4.91913987,
1.19319876
],
[
3.92409111,
0.92346039,
3.10052236
],
[
8.52383326,
7.91388116,
8.32677101
],
[
10.14388125,
5.95391287,
1.9636258
],
[
2.55258425,
2.17192923,
6.0339029
],
[
4.12399107,
9.54821412,
0.25587066
],
[
0.74729731,
2.75043628,
3.12332716
],
[
9.47512866,
10.45683007,
11.15058415
],
[
2.76946789,
7.60337407,
6.75008054
],
[
2.62345841,
1.16817801,
0.11420709
],
[
2.89545272,
4.34509372,
8.49884208
],
[
3.64605248,
4.22241224,
0.64552202
],
[
7.15131875,
8.14871556,
0.36685778
],
[
7.43023349,
10.97809627,
2.33067278
],
[
3.43798856,
8.46776705,
3.80841503
],
[
8.58867681,
3.74059022,
4.64337792
],
[
1.03657451,
5.3469367,
8.35222092
],
[
7.71388297,
7.25019174,
4.79768527
],
[
6.14292004,
0.43379469,
6.92226989
],
[
10.71444991,
10.15729951,
5.3945079
],
[
3.70933947,
8.2577038,
1.72781048
],
[
0.24869011,
4.78680754,
3.05570447
],
[
10.33512758,
2.22810556,
4.20675367
],
[
3.5189169,
6.31235937,
8.18035333
],
[
9.71269008,
7.71371914,
6.53725096
],
[
8.00812852,
9.81617455,
8.05244836
],
[
1.16634795,
6.54801278,
5.79066435
],
[
8.52458872,
8.63353243,
10.22810932
],
[
9.37112904,
1.10777768,
7.38503527
],
[
1.80346266,
8.93423742,
7.99851902
],
[
3.73175136,
6.1640075,
11.1431199
],
[
2.84680159,
0.19752653,
6.70390922
],
[
10.0958904,
4.43646134,
0.46257764
],
[
1.97575567,
3.82922776,
4.83315651
],
[
1.94732258,
4.18151279,
10.53194772
],
[
4.0197157,
2.2724901,
10.67654259
],
[
8.78505045,
0.68684498,
1.19631745
],
[
5.55360176,
3.75436548,
0.75927434
],
[
8.60723473,
9.46244126,
1.3856415
],
[
11.23928457,
9.77454683,
11.10023914
],
[
2.76829777,
5.23435495,
2.08960067
],
[
2.36873781,
8.61914028,
10.91508799
],
[
6.67157514,
4.3135902,
5.38818431
],
[
10.25352638,
7.50004573,
3.30052202
],
[
8.38644897,
10.40277565,
4.0722148
],
[
1.04421267,
0.86419041,
10.11639156
],
[
3.27621854,
10.87433083,
10.19404159
],
[
9.93608606,
6.35585193,
8.83086829
],
[
9.76964929,
4.67489265,
5.97623798
],
[
8.34978938,
6.69756479,
1.26878862
],
[
6.07199421,
9.81542385,
1.14921608
],
[
5.99569637,
5.54321653,
2.73661695
],
[
5.30638382,
8.12963388,
3.93926716
],
[
2.03172535,
8.95361129,
5.23563644
],
[
9.5378469,
0.82674873,
9.94459761
],
[
6.43237919,
6.14521461,
11.04220476
],
[
4.30894939,
8.87467411,
6.62462162
],
[
0.02753976,
10.73664869,
8.24941159
],
[
4.73749998,
4.39396918,
9.56973551
],
[
2.0105613,
1.3345084,
3.993453
],
[
1.71519503,
2.66488163,
7.82907992
],
[
0.17105821,
6.44051744,
0.43897774
],
[
3.34731068,
11.14106574,
1.43993248
],
[
5.85562222,
0.97462804,
2.65145826
],
[
4.51709534,
1.66621851,
5.14523829
],
[
6.83477438,
7.05637609,
8.41137466
],
[
6.63575914,
0.69363478,
10.04060321
],
[
3.67655764,
6.55602436,
4.98425511
],
[
0.32660955,
1.04615637,
6.33429587
],
[
1.69841868,
7.38346998,
2.93440043
],
[
8.66480052,
4.48440064,
2.78322899
],
[
10.55224914,
3.13527949,
9.74344585
],
[
2.8697641,
2.41345407,
1.80016417
],
[
7.77893714,
3.17151366,
11.26386527
],
[
11.27523153,
2.18572522,
1.38627901
],
[
4.03430374,
10.4977003,
4.13856552
],
[
7.95593045,
1.95873563,
5.30849939
],
[
5.41398102,
8.43703644,
10.54854721
],
[
6.59006377,
2.72410606,
8.23009879
],
[
4.07816474,
3.47472418,
6.90197901
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2367"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6331930464354322858993787
|
6331930464354322858993787510275783039615218797570623473787658909720522903444176901473551732849569528754627348227072101473393026899197314712238219693552687
| 2025-04-16T21:14:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.389989
|
[
[
-0.32404256,
0.15023703,
0.65453636
],
[
1.74693334,
-0.38927341,
-0.80026738
],
[
0.19650014,
0.64452486,
-0.6088659
],
[
-0.26676431,
0.44083379,
0.61709193
],
[
0.67037514,
-0.20347503,
0.50421065
],
[
-0.27527914,
-0.01452902,
-0.20769387
],
[
0.03088882,
-0.94441941,
0.98991696
],
[
0.29754324,
0.57796967,
1.08356906
],
[
-0.07320966,
1.10337293,
-0.34155083
],
[
-0.06398795,
1.26624664,
-1.22887418
],
[
0.29305833,
-1.05831591,
-0.39814543
],
[
1.28961496,
0.14441994,
-0.07057636
],
[
-0.58059621,
-0.75491217,
-0.02377999
],
[
2.51869526,
-0.81674392,
0.14361794
],
[
-0.0932095,
0.24926647,
-1.32822387
],
[
0.76052275,
-1.03196977,
0.47547419
],
[
-0.497629,
-0.46736089,
0.12634659
],
[
0.29055206,
0.52724077,
-1.00825372
],
[
-1.21147453,
0.30412519,
0.11378611
],
[
0.23708397,
0.0174348,
-0.48930365
],
[
-0.54816662,
-0.0497731,
0.39894902
],
[
-1.18306878,
0.4121197,
1.25605698
],
[
-1.14051061,
-1.26249685,
-0.83383091
],
[
-0.01431228,
-0.40569912,
0.83638954
],
[
0.49635445,
-0.16432134,
-0.65481492
],
[
-0.7939656,
-0.25820472,
1.16784151
],
[
-0.22196469,
0.61717569,
0.57555345
],
[
-0.1245739,
-0.43900625,
0.61575441
],
[
0.36486936,
0.74241463,
-0.3099894
],
[
-1.14267398,
0.65142429,
0.02540897
],
[
-1.20745747,
-0.99331445,
-0.10248815
],
[
0.12488433,
-0.66816346,
0.51528674
],
[
-0.66418145,
0.21999026,
0.08300973
],
[
-0.43982929,
-0.18043234,
-0.43801409
],
[
1.00619175,
0.55883346,
0.37855016
],
[
0.80129908,
-0.48609019,
0.3113565
],
[
-0.08118969,
-0.14043737,
-0.52101992
],
[
0.54650143,
-0.05257004,
0.19392752
],
[
0.46900488,
0.7225335,
-0.05924394
],
[
-0.50574694,
-0.06994812,
0.10405065
],
[
0.1360941,
0.23431948,
-1.10403628
],
[
-0.10135221,
0.39111718,
0.17350725
],
[
-1.04396718,
-0.68871174,
0.18441858
],
[
-0.5677879,
-0.56053618,
0.84992983
],
[
-0.70560719,
0.00164693,
0.81515008
],
[
-0.63305016,
0.54780531,
1.00172754
],
[
0.11118573,
-0.7948712,
-0.1396659
],
[
-0.76995018,
-0.0128604,
0.07181417
],
[
-0.52816215,
-0.49187809,
-0.36988756
],
[
-0.60579738,
1.84509962,
0.09895496
],
[
0.1895748,
0.36649535,
-0.12078537
],
[
-0.19069796,
-0.88161576,
0.2930709
],
[
-0.7704839,
-0.12084203,
0.45570371
],
[
0.42682779,
0.45656778,
-0.53957615
],
[
-0.05180795,
-0.11466454,
-0.71434081
],
[
0.03411245,
-0.14574998,
-0.08873015
],
[
-0.52444236,
0.55248435,
-0.24700598
],
[
0.24820013,
0.24289631,
-0.90961037
],
[
0.11357277,
0.11045002,
-0.12938309
],
[
-0.50867144,
0.40612696,
0.96223063
],
[
-0.12437646,
-0.15639877,
-0.03401809
],
[
0.21467693,
0.00127679,
-0.44414447
],
[
-0.42981256,
0.28404109,
-0.74826737
],
[
0.19007213,
-0.31995138,
-0.09145147
],
[
0.40490303,
0.89032058,
-0.35210515
],
[
-0.69202091,
-0.83612276,
0.02249932
],
[
0.1818629,
-0.12093629,
-0.56495805
],
[
0.1431193,
0.62733801,
0.37719974
],
[
0.96726248,
-0.41386409,
0.30185533
],
[
0.13171051,
0.00479781,
0.00963811
],
[
0.01394868,
-0.02579388,
-0.72013707
],
[
0.91116597,
0.13440749,
1.19764442
],
[
0.41687131,
-0.00672428,
0.34319607
],
[
0.39908702,
0.07175255,
1.26748243
],
[
-1.44176031,
0.76556284,
-0.465518
],
[
0.63295736,
-0.72966941,
-0.26591131
],
[
0.14303954,
-0.54826213,
-0.62886527
],
[
-0.39299264,
-0.76403971,
-0.28058614
],
[
-0.00989223,
0.93488228,
0.23728485
],
[
1.08905244,
-1.1195402,
-0.03104499
],
[
-0.84630512,
-0.19430633,
-0.2421142
],
[
0.36407864,
-0.07753536,
-0.21651414
],
[
-0.49760918,
0.97188731,
-0.89067239
],
[
0.19267178,
-0.20809538,
0.26355358
],
[
0.10554296,
-0.57901703,
0.57227891
],
[
0.12287925,
-0.62308629,
-0.25037684
],
[
-0.13111194,
0.48809953,
-0.014862
],
[
-0.37563305,
0.78039715,
-0.13328963
],
[
0.18031699,
0.74618297,
-0.97058936
],
[
0.29496387,
0.01054411,
0.13607247
],
[
0.79380815,
0.49754965,
1.22843941
],
[
0.1666295,
-0.22701749,
-0.14307104
],
[
0.07937049,
0.22462341,
0.17588011
],
[
1.34429703,
0.20314794,
0.00484092
],
[
0.18425722,
-0.22717988,
-0.18193429
],
[
0.32174967,
-0.29961825,
-0.58694958
]
] |
[
[
0.02545998894281207,
-0.0017818083992353813,
0.003823490313409522
],
[
-0.0017818083992353813,
0.01768746195775222,
0.00276578228796484
],
[
0.003823490313409522,
0.00276578228796484,
0.028220548766604497
]
] | true
| null | null | null | null | null | 2.651702
| 0.951419
| null |
CO_4744151509140980925401740
|
4744151509140980925401740990429423639415236699159237051474425935311308243941818696280139262281719499992494359530815505554322416769577183269639100445828788
|
7379927208222173243865308058951992243073425338203880888526816922713537723841501102083590211700855201084646178698585748359690916504355551572497059998976895
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03003294,
1.58725754,
8.65932019
],
[
0.93273816,
10.3975218,
6.46235979
],
[
1.95926891,
5.60327765,
4.19001392
],
[
2.27212642,
7.03762772,
1.10573882
],
[
10.87852288,
5.30723365,
10.22173305
],
[
9.12647214,
8.58114357,
4.90523625
],
[
7.62699347,
0.31556324,
7.74976728
],
[
5.86552323,
2.46617059,
6.06200393
],
[
9.70069945,
2.43800838,
0.23957004
],
[
9.72327642,
0.60720696,
5.36661103
],
[
1.39842825,
10.09414826,
9.85465627
],
[
5.79360879,
6.57688275,
4.50630202
],
[
4.51289208,
10.32211129,
5.96250838
],
[
6.19295859,
2.93666306,
9.93164816
],
[
5.19634907,
6.46086225,
9.61643059
],
[
10.83758139,
5.90798106,
7.04755388
],
[
7.34840252,
5.00036539,
1.21725684
],
[
3.90976909,
0.95605811,
2.97777358
],
[
8.39420835,
7.90033373,
8.17679914
],
[
10.19762592,
6.08900769,
2.17763355
],
[
2.51985499,
2.01943177,
5.8777511
],
[
4.24917729,
9.47111686,
0.33501709
],
[
0.53396118,
2.85231965,
3.35098305
],
[
9.24045003,
10.59207251,
10.83070186
],
[
2.69795791,
7.6067155,
7.07447901
],
[
3.19021196,
1.17999711,
11.01427685
],
[
2.89053037,
4.11136111,
8.52934781
],
[
3.72065996,
4.17718139,
0.7456083
],
[
7.2807702,
8.13841938,
0.32243744
],
[
7.53098209,
10.97247364,
2.26803362
],
[
3.31733179,
8.6429295,
3.77580417
],
[
8.52131629,
3.77706345,
4.76267401
],
[
0.97885679,
5.32765335,
8.63167801
],
[
7.54465958,
7.3944329,
5.14929959
],
[
5.87310111,
0.24714849,
6.57382955
],
[
10.51341438,
10.08138699,
5.47685527
],
[
3.87368752,
8.1756876,
1.92523369
],
[
0.09946111,
4.89828194,
3.33301834
],
[
10.06365466,
2.23579516,
4.18092252
],
[
3.65366843,
6.10549876,
8.15029467
],
[
9.85780849,
7.58307344,
6.70526424
],
[
8.13676017,
9.66360435,
7.14514301
],
[
1.27200519,
6.37966982,
6.03203092
],
[
8.49309687,
8.68993932,
10.00419796
],
[
9.50497908,
1.07490703,
7.27615635
],
[
1.59486964,
8.82827598,
8.09159797
],
[
3.52305717,
6.07260238,
11.1713391
],
[
2.90730049,
0.08248536,
6.58792781
],
[
9.74300706,
4.78219279,
0.52964372
],
[
1.94012412,
3.66209603,
4.85926138
],
[
2.78077353,
3.27127059,
10.38525246
],
[
4.95391582,
1.60217607,
10.34446472
],
[
8.78086078,
0.7530176,
1.05848394
],
[
5.6010625,
3.8738441,
1.0306376
],
[
8.57352977,
9.56596911,
1.18645632
],
[
11.05407122,
9.85039568,
10.77922933
],
[
2.83297251,
5.01851862,
2.33377991
],
[
2.19228685,
8.70987979,
0.04928185
],
[
6.56471843,
4.288125,
5.31339794
],
[
10.06664634,
7.56191109,
3.50307343
],
[
8.46608303,
10.53982028,
4.04829517
],
[
1.36074152,
0.84725726,
10.10219167
],
[
3.44161424,
10.61265853,
10.18285298
],
[
9.76021427,
6.26725359,
8.87620134
],
[
9.70119161,
4.47650518,
6.22180136
],
[
8.46048464,
6.91980243,
1.37122328
],
[
6.12729149,
9.61946601,
1.35211294
],
[
6.15279034,
5.90624934,
2.74175988
],
[
5.12976348,
8.64407696,
4.55222125
],
[
2.10514402,
8.95400737,
5.49274123
],
[
10.03645739,
1.03541686,
10.19074469
],
[
6.66072437,
6.13567626,
10.97516701
],
[
4.26021884,
8.79765345,
7.13986763
],
[
0.19552234,
10.92450024,
8.18531738
],
[
5.09163195,
4.40238862,
9.50776966
],
[
1.93723237,
1.52076124,
3.81434413
],
[
1.48834127,
2.76302783,
7.80273327
],
[
0.3448763,
6.4769884,
0.60873259
],
[
3.50421647,
11.0953535,
1.31451661
],
[
5.88052469,
0.89506604,
2.64325453
],
[
4.42031696,
1.89410416,
4.8621145
],
[
6.66183331,
7.01067189,
8.34040817
],
[
7.70249462,
11.09329186,
9.59738811
],
[
3.70048508,
6.56886041,
4.7763072
],
[
0.45025234,
1.01849697,
5.86296298
],
[
1.68995143,
7.40512041,
3.11466787
],
[
8.66129108,
4.54036091,
2.91410932
],
[
10.87001552,
3.29988008,
9.91470629
],
[
3.2311122,
2.26929743,
1.51836889
],
[
7.78591909,
3.27011101,
11.15607536
],
[
11.18170666,
2.39700583,
1.50868212
],
[
3.60688113,
10.61957171,
4.08101083
],
[
7.75991981,
1.90305315,
5.33376021
],
[
5.23699474,
8.23608362,
10.50829705
],
[
6.71220936,
2.28885983,
8.05906222
],
[
3.96066426,
3.1315404,
7.12080079
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4903"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6331701749250128253091813
|
6331701749250128253091813108853796778271598230385946327193153833279613999607720904206150327412650627826520382813256519749129052137730153662288595440134928
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.025135
|
[
[
0.14207181,
0.17706169,
0.18199502
],
[
-0.06411276,
-0.43774003,
-0.44100715
],
[
-1.04159055,
0.24153179,
-0.27220203
],
[
-0.34692702,
-0.18667113,
1.526694
],
[
-0.50411164,
0.45978019,
-0.11429415
],
[
-0.53944163,
-0.15614424,
0.15979943
],
[
1.15670891,
-0.07612763,
-0.01402384
],
[
0.66903448,
0.36681042,
0.44144652
],
[
0.01805457,
-0.820463,
-0.06130055
],
[
-0.15728624,
0.21867695,
-0.4423922
],
[
0.34447811,
-0.36232518,
0.12665228
],
[
0.43591547,
-0.13368799,
-0.1028929
],
[
0.02002254,
0.33972702,
-0.16773321
],
[
0.65831292,
-0.88466931,
0.84819518
],
[
0.72848414,
-0.73587722,
-0.16981971
],
[
-0.54636024,
0.59661083,
-1.24583652
],
[
0.06832898,
-0.02263694,
0.17108255
],
[
0.39027834,
-0.52881668,
-0.50546137
],
[
-0.97161943,
-0.25799102,
0.83262423
],
[
-0.48314876,
-0.54198355,
-0.92885533
],
[
0.92090526,
-0.74639819,
0.09097522
],
[
-0.22655278,
-0.45904682,
0.1819197
],
[
-0.16292593,
0.04207683,
-1.17074463
],
[
-1.23897183,
-0.69010953,
0.12554123
],
[
-0.58492123,
0.12451708,
-0.07903196
],
[
-0.00589719,
0.13361053,
0.44827105
],
[
0.02219564,
-1.35181273,
0.14711443
],
[
-0.25017518,
0.45453563,
-0.02748126
],
[
-0.11873988,
0.13824337,
-0.26394537
],
[
0.30918823,
0.13595428,
-0.77170748
],
[
-0.74896435,
0.66374669,
-0.51611453
],
[
-1.0101775,
-1.3590984,
-1.25442706
],
[
-0.34620677,
0.1937255,
0.27218376
],
[
0.70039527,
0.19521589,
0.39554995
],
[
-0.41954126,
0.2105502,
-0.78747278
],
[
0.27032843,
-0.34812762,
-0.17619047
],
[
-0.28557668,
0.57870303,
-0.64118756
],
[
-0.59170792,
-0.02109164,
-0.10801308
],
[
-0.50396956,
-0.01081919,
1.14214429
],
[
0.61583689,
0.52494527,
0.21369468
],
[
0.42535117,
-0.82186488,
-0.38353379
],
[
-0.18000637,
0.42150335,
-0.07590773
],
[
0.37677816,
0.18581639,
0.56097925
],
[
0.10462993,
-0.37995778,
-0.56999974
],
[
-0.71303068,
0.54609097,
0.6012379
],
[
-0.05374983,
0.26166939,
0.04755476
],
[
0.31479645,
-0.42027106,
-0.32898521
],
[
-0.13574349,
-0.02549252,
-0.06982046
],
[
0.54256651,
1.49574962,
-0.24450884
],
[
-0.43381951,
0.05688319,
-0.22405559
],
[
-0.17905074,
1.4693333,
-1.00408161
],
[
0.25562745,
0.40206292,
-0.10837956
],
[
0.06557171,
-0.05049812,
-0.4347218
],
[
-0.21922445,
0.20161028,
0.45903597
],
[
0.82760553,
0.92096095,
-0.07164922
],
[
0.03868785,
0.16044703,
0.26469404
],
[
0.41413998,
-0.26556069,
-0.73989789
],
[
-0.19752356,
0.09768937,
0.21693445
],
[
0.53544153,
0.43938149,
0.79037637
],
[
-0.22463422,
-0.08029607,
0.00278134
],
[
0.20637395,
-0.23771065,
0.03547863
],
[
-0.39358153,
-1.00630863,
-0.50612001
],
[
-0.41378692,
0.29622935,
-0.25491806
],
[
0.96868763,
-0.44416955,
0.97620255
],
[
0.33612443,
0.2759928,
0.09240116
],
[
1.06012298,
-1.56589502,
0.72559921
],
[
-0.19845872,
0.29506784,
0.39518217
],
[
0.25516702,
-0.22615065,
-0.59734315
],
[
-0.49915897,
0.7881831,
-0.1408003
],
[
0.22650803,
-0.41426913,
-0.77760129
],
[
0.19804964,
0.3236854,
0.29045455
],
[
-0.54435242,
-0.64602773,
-0.57358805
],
[
-0.13293358,
-0.26302978,
0.40646607
],
[
0.28236106,
0.33665758,
0.44191841
],
[
-0.71911999,
0.99150644,
-0.01026458
],
[
0.14272415,
0.13948844,
-0.10091547
],
[
-0.31503976,
1.13876688,
-0.35048931
],
[
-0.09464236,
-0.3654617,
-0.32205295
],
[
0.30591542,
1.33276683,
0.05156159
],
[
-1.37413099,
-0.02262626,
0.11059187
],
[
-0.13956108,
-0.60421799,
-0.10445015
],
[
0.39779488,
0.00191573,
0.22116578
],
[
0.33434371,
0.17345652,
0.41457166
],
[
0.39852417,
0.0448942,
0.43248538
],
[
0.64955588,
0.27705127,
0.77918864
],
[
0.01975518,
-0.05880286,
1.30437887
],
[
0.52077218,
0.44731558,
0.3569542
],
[
0.04369389,
-0.4743395,
0.31969405
],
[
0.75327793,
-0.13471965,
0.26431532
],
[
-0.23376918,
0.146732,
-0.59930348
],
[
0.43233251,
0.38794991,
1.52282828
],
[
0.36324345,
0.0910779,
-0.17741456
],
[
0.80796105,
0.04455998,
-0.67179143
],
[
0.11123491,
-0.80012975,
-0.4829144
],
[
-0.54064131,
-0.69533619,
0.43022655
],
[
-1.18913928,
0.0814215,
0.32624986
]
] |
[
[
0.029523007086685357,
-0.003481946039890685,
0.006108083062099317
],
[
-0.003481946039890685,
0.022006393834654064,
0.006765030146668834
],
[
0.006108083062099317,
0.006765030146668834,
0.03227602246759735
]
] | true
| null | null | null | null | null | 2.107414
| 0.840573
| null |
CO_2596362343983974579295697
|
2596362343983974579295697174277120343146427676105677458311782998242062359036496346026822807430000155350559522803953807837171368740795487899694626380646740
|
2653267584146628612941866149887606310937663484098859421606566179872510541308720551073861279905048130167756173681105731305314356063518620316601397879970158
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14408028,
1.59159314,
8.88211876
],
[
1.05528323,
10.47216961,
6.32404738
],
[
1.9253411,
5.64719892,
4.07562952
],
[
2.22861245,
7.00270064,
0.86394161
],
[
10.75241954,
5.32005666,
10.32159421
],
[
9.148179,
8.62674921,
4.99594596
],
[
7.52627784,
0.2441874,
7.7858391
],
[
5.81392721,
2.50617036,
6.08469634
],
[
9.63797226,
2.52795641,
0.24321068
],
[
9.69636364,
0.67032275,
5.27320432
],
[
1.42941628,
9.97227401,
9.67482219
],
[
5.92314736,
6.35308083,
4.57892387
],
[
4.48036142,
10.18440354,
5.99826761
],
[
6.21244247,
2.90383988,
9.88316074
],
[
5.18098971,
6.6211899,
9.50752268
],
[
10.919693,
5.92525104,
7.24738938
],
[
7.26210556,
5.07290522,
1.22062126
],
[
3.92641865,
0.94927352,
3.03660669
],
[
8.32974797,
7.93431672,
8.17097892
],
[
10.08376302,
6.17594715,
2.34190501
],
[
2.42428207,
2.13920847,
5.85529332
],
[
4.21438911,
9.49332176,
0.33236167
],
[
0.49356374,
2.80311722,
3.29407154
],
[
9.26200779,
10.62474569,
10.87684554
],
[
2.73071776,
7.55109578,
6.92354945
],
[
3.23512343,
1.09606066,
11.04791565
],
[
3.08139921,
4.1479363,
8.61310797
],
[
3.69160963,
4.07963905,
0.80404012
],
[
7.23211261,
8.25126579,
0.30114457
],
[
7.47618321,
10.98742706,
2.33599699
],
[
3.52889846,
8.39289435,
3.70062852
],
[
8.59041001,
3.92331946,
4.91101307
],
[
0.87011893,
5.27912277,
8.73449267
],
[
7.63666879,
7.22721847,
4.88768915
],
[
5.79588274,
0.22952028,
6.69652949
],
[
10.56613475,
10.09936597,
5.47925985
],
[
3.95456137,
7.97811371,
1.76317409
],
[
0.12493866,
4.88926804,
3.24348804
],
[
10.02136201,
2.41312042,
4.03182483
],
[
3.45564215,
6.08129396,
8.14717905
],
[
9.81989993,
7.6997114,
6.75914588
],
[
7.96463381,
9.57808403,
7.13137727
],
[
1.09721763,
6.37444134,
5.94856408
],
[
8.40473827,
8.73003064,
10.04819254
],
[
9.44519236,
0.73062214,
7.19198674
],
[
1.51834408,
8.67865951,
8.02607238
],
[
3.38323171,
5.86171163,
11.03355125
],
[
2.90119578,
0.12337961,
6.44147478
],
[
9.5185486,
4.61828047,
0.59941755
],
[
1.82794412,
3.78920419,
4.92216475
],
[
2.95362068,
3.1069103,
10.45193775
],
[
5.07299608,
1.41666169,
10.38844626
],
[
8.7534674,
0.78418893,
1.19721916
],
[
5.60501787,
3.97311238,
0.65046522
],
[
8.52572337,
9.54826589,
1.16979338
],
[
11.02209243,
9.78068223,
10.5249456
],
[
2.7104049,
5.01361383,
2.30812698
],
[
2.3113048,
8.53077873,
10.97586763
],
[
6.45940346,
4.30876234,
5.17385537
],
[
10.17423946,
7.62981634,
3.65414949
],
[
8.41037914,
10.5979581,
4.13732119
],
[
1.36506352,
0.94875078,
10.27569366
],
[
3.40279784,
10.59352643,
10.10231913
],
[
9.61241642,
6.26347632,
8.88993661
],
[
9.78592453,
4.61012965,
6.29242491
],
[
8.29273285,
6.98058638,
1.42990277
],
[
6.07862234,
9.72678677,
1.24026024
],
[
6.01066588,
5.88082696,
2.74004436
],
[
5.2729698,
8.35606844,
4.70383286
],
[
2.32642375,
9.02234428,
5.48083806
],
[
9.94076449,
1.05948626,
10.12768157
],
[
6.65027059,
6.30282566,
11.01561419
],
[
4.30506959,
8.72278539,
7.26427573
],
[
0.47089297,
11.03721341,
8.11955296
],
[
5.10469843,
4.41639444,
9.2807531
],
[
2.01611267,
1.49141056,
3.74708976
],
[
1.73570525,
2.47056827,
7.85685828
],
[
0.20916425,
6.41909348,
0.6330372
],
[
3.37635682,
10.98330355,
1.37260651
],
[
6.03809699,
0.88867991,
2.76884159
],
[
4.32748182,
2.0392586,
4.80355806
],
[
6.57120574,
6.96174012,
8.16106919
],
[
7.63889641,
11.15117952,
9.62743725
],
[
3.62383478,
6.51436051,
4.80275819
],
[
0.40201496,
0.99935218,
5.58698191
],
[
1.76886107,
7.4003049,
2.85754144
],
[
8.55045782,
4.74237497,
3.03754376
],
[
10.71867787,
3.40066233,
9.85849302
],
[
3.28392083,
2.22008039,
1.50031865
],
[
7.72986047,
3.14440409,
11.19223974
],
[
11.26914303,
2.44820849,
1.39259988
],
[
3.8569787,
10.43385884,
3.99387707
],
[
7.78776954,
2.08732048,
5.48518045
],
[
5.37442072,
8.42494101,
10.41152501
],
[
6.85994365,
2.38548436,
8.00068636
],
[
4.12896996,
3.23402956,
7.05747426
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5580"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6319861336058905313798535
|
6319861336058905313798535730183976971764341311341351141191989036652245320254069724253432959173629600808655337904362697438332881586082470651246316025443882
| 2025-04-16T18:42:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.67457
|
[
[
-0.17546346,
0.60365579,
-0.59412742
],
[
0.44955684,
0.38197691,
-0.43601973
],
[
-0.69794046,
1.41008453,
-1.95792352
],
[
-0.46835256,
0.16576604,
-0.27012198
],
[
0.59150967,
-0.64720187,
0.93097562
],
[
-0.05522967,
-0.85597355,
-0.41975316
],
[
0.43035509,
-0.03299054,
-0.04856241
],
[
0.91738483,
0.70704324,
0.06652281
],
[
0.38643687,
0.4901712,
0.28984283
],
[
0.40454532,
-0.14685301,
-0.29333129
],
[
-0.67492088,
-1.46644738,
0.18825464
],
[
0.50036468,
0.96851038,
-1.44165829
],
[
-1.68148931,
-0.99017871,
-0.40366291
],
[
0.02677983,
0.42936487,
1.09570963
],
[
-0.03459222,
-0.10133796,
0.16439937
],
[
-0.71612582,
0.47717419,
0.17557858
],
[
0.38350476,
0.99344396,
1.0073755
],
[
-0.96707175,
-0.07198801,
-0.06640086
],
[
0.46043402,
-0.65209258,
-0.63929922
],
[
0.42965109,
0.1776017,
0.97901434
],
[
-0.32931445,
-1.2235096,
-0.29677145
],
[
-1.10459797,
1.16278224,
0.55520592
],
[
0.52672044,
-0.31126003,
-0.82009642
],
[
-0.02128446,
-0.7235037,
1.00453882
],
[
-0.37997311,
1.17981176,
-0.62216657
],
[
0.88249038,
-0.46081352,
-0.11716367
],
[
0.73846274,
-0.94451957,
1.40622683
],
[
0.10368508,
0.15505509,
-0.37339103
],
[
-0.20028903,
0.11686423,
0.81095465
],
[
1.54870242,
-0.47510499,
-0.14224074
],
[
0.51068495,
-0.13736838,
1.49234588
],
[
-0.65868738,
-0.50800357,
0.45293391
],
[
0.44081807,
0.00844594,
-0.80243386
],
[
-0.56763805,
-0.79771229,
0.99691436
],
[
0.75616386,
-0.3408008,
0.60171831
],
[
0.01140131,
0.02490009,
-0.09365294
],
[
0.46286814,
0.09219616,
-1.62431395
],
[
0.0430053,
0.07694823,
-0.10678828
],
[
-0.48567595,
0.53372914,
0.0137129
],
[
-0.72625553,
-0.26804466,
-0.03674861
],
[
-0.30052207,
0.47031984,
-0.28365007
],
[
-0.03621866,
1.56165965,
-0.37859581
],
[
-0.02675086,
-0.03289604,
1.28212617
],
[
-0.14656663,
-0.79014224,
-0.02094286
],
[
-0.46895097,
-0.06847357,
0.1645576
],
[
0.46640305,
-0.34596086,
-0.81602243
],
[
-0.04562756,
0.32596444,
0.02281363
],
[
0.57444983,
0.69767214,
-0.16246932
],
[
-0.10123202,
0.50942752,
-0.56480524
],
[
0.48570678,
-1.82185025,
0.99568146
],
[
0.59369325,
0.63090759,
-0.07266325
],
[
0.04668235,
0.57537844,
0.33331285
],
[
-1.03559518,
-0.46633385,
-0.13910033
],
[
-0.45094309,
-0.46776792,
0.03439722
],
[
-0.73752735,
0.06258247,
-0.47020401
],
[
0.05470842,
0.28562446,
0.33350997
],
[
-0.00587294,
-0.18152834,
-0.1654674
],
[
1.31687371,
-0.16181903,
-0.23159089
],
[
0.81407773,
-0.05847073,
-0.63363072
],
[
0.71229566,
0.02290804,
0.12142181
],
[
0.33614564,
-0.35365658,
1.39070246
],
[
-0.51992955,
0.12450731,
0.68279738
],
[
0.31034482,
-0.04565854,
0.13517431
],
[
-0.53395343,
0.23975846,
-0.83881449
],
[
0.30716361,
-0.27656224,
0.38368069
],
[
-0.44563397,
0.07042514,
-0.71841049
],
[
0.32580533,
-0.81954671,
-0.69374795
],
[
-0.22542898,
0.03077154,
0.78196522
],
[
-1.60982709,
-0.42505256,
0.19043771
],
[
-0.75312373,
-0.21530782,
0.8688947
],
[
0.79502945,
0.72049768,
-0.53501458
],
[
0.2633051,
0.5004843,
-0.58789901
],
[
-0.50992158,
-0.26505044,
0.21373973
],
[
-0.01576449,
-0.25697002,
-0.31512128
],
[
-0.04303058,
-0.91721405,
-0.59030104
],
[
0.98455402,
0.61514443,
0.2970098
],
[
-0.54249447,
-0.01921951,
-0.11114853
],
[
-0.50243224,
-0.71278526,
-0.14753398
],
[
0.2785337,
0.46776099,
-0.23443556
],
[
-0.64322473,
0.51813683,
0.33910714
],
[
-1.06033104,
-0.0401674,
-0.21940079
],
[
0.83195261,
-0.50545582,
-0.08068384
],
[
0.20862885,
0.49669069,
0.05864789
],
[
1.0180547,
-0.00307028,
0.34514651
],
[
-0.32047746,
-0.55150158,
0.37002886
],
[
-0.45007675,
0.10254322,
-0.3910565
],
[
0.34597768,
-0.2860066,
-0.04580796
],
[
-0.14465956,
0.64196419,
-0.53021473
],
[
0.10134907,
-0.26090188,
-0.05551074
],
[
-0.49869105,
-0.30266985,
-0.40930788
],
[
0.18127482,
-0.163191,
-0.03534441
],
[
0.48174627,
2.21499448,
0.2459991
],
[
0.2916888,
0.32720596,
-0.15367139
],
[
-0.28332321,
-0.22828276,
0.70854785
],
[
0.25091705,
-0.40201955,
-0.62087431
],
[
-0.87921168,
0.24738432,
0.17935486
]
] |
[
[
0.022824911202199465,
-0.00704683323512893,
0.0018887031621326728
],
[
-0.00704683323512893,
0.018807765360446836,
0.006673171254153904
],
[
0.0018887031621326728,
0.006673171254153904,
0.02180531815684325
]
] | true
| null | null | null | null | null | 2.511757
| 0.963989
| null |
CO_4658698448027322162158204
|
4658698448027322162158204943345571654520636478433333659909351763005031698689438057463155568832734790914570805590044190402038061665665096127969832157874684
|
11640657208313038137305254138923230903546656725709947492599443100325491555792794456593896085238608777082172622267566725267814231744358665635962258776517212
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.33881793,
1.69155705,
9.15798178
],
[
1.09961463,
10.44099329,
6.38801007
],
[
1.9465533,
5.63237738,
4.25498255
],
[
2.17468526,
7.0408111,
1.1036987
],
[
10.83608295,
5.37151231,
10.37400743
],
[
9.15162103,
8.6766757,
4.87976345
],
[
7.39073686,
0.06924191,
7.76093561
],
[
5.78868055,
2.52989252,
6.16606642
],
[
9.64632667,
2.49144557,
0.32383449
],
[
9.66961366,
0.65960692,
5.29251656
],
[
1.45320641,
10.02503811,
9.70450766
],
[
5.99087214,
6.35693367,
4.67206241
],
[
4.67124771,
10.2064479,
5.77575829
],
[
6.16151251,
2.86785258,
9.90671273
],
[
5.18288242,
6.48514465,
9.5643849
],
[
10.91878867,
5.95519685,
7.13573189
],
[
7.22011768,
4.93287639,
1.20786804
],
[
4.01253219,
0.93746677,
2.9342621
],
[
8.24057805,
7.80496565,
8.23651539
],
[
10.04370026,
6.0875447,
2.20689075
],
[
2.53738611,
2.12802371,
5.82287857
],
[
4.26268449,
9.41216921,
0.21770696
],
[
0.39912717,
2.82937867,
3.54993744
],
[
9.18882478,
10.62343112,
10.67931708
],
[
2.91683657,
7.65030572,
6.92094796
],
[
3.22081171,
1.14259906,
11.09646096
],
[
2.82291187,
4.23705784,
8.51367065
],
[
3.5992364,
4.19027994,
0.7226612
],
[
7.31055774,
8.19479239,
0.30204549
],
[
7.4493878,
11.02527852,
2.15724681
],
[
3.5441017,
8.41207823,
3.65500441
],
[
8.52217881,
3.90776772,
4.82735839
],
[
0.88819093,
5.30883927,
8.79863832
],
[
7.69439206,
7.37076853,
4.71796874
],
[
5.78776795,
0.36226149,
6.44616771
],
[
10.59400941,
10.09447398,
5.53322489
],
[
3.86556254,
8.0753404,
1.75432639
],
[
0.07792137,
4.9329532,
3.35528997
],
[
9.937466,
2.43633569,
4.32426525
],
[
3.6346068,
6.19020324,
8.12406529
],
[
9.78864226,
7.55405926,
6.75416892
],
[
7.74487507,
9.38710722,
7.21732064
],
[
1.16858055,
6.47469529,
5.95282807
],
[
8.3550438,
8.69207324,
9.99791595
],
[
9.17131553,
0.68030635,
7.15940918
],
[
1.59394243,
8.88422447,
7.96336886
],
[
3.31380762,
5.99525237,
11.05209047
],
[
2.88969686,
0.09307611,
6.30626588
],
[
9.61292024,
4.67671693,
0.64567543
],
[
1.74250457,
3.84429391,
4.94601572
],
[
2.63370055,
3.17310943,
10.32753067
],
[
4.99917771,
1.39898408,
10.28822528
],
[
8.83375245,
0.80062211,
1.1161611
],
[
5.52557268,
3.97221055,
0.80084054
],
[
8.65713517,
9.58274568,
1.06223935
],
[
10.85481919,
9.76313219,
10.10538219
],
[
2.72435067,
5.14754782,
2.24955943
],
[
1.94103377,
8.70783967,
11.27973333
],
[
6.4285012,
4.51030701,
5.58166857
],
[
9.99476453,
7.6729016,
3.47787277
],
[
8.48478166,
10.66224209,
3.8857007
],
[
1.37889679,
0.69547458,
10.43656706
],
[
3.41475165,
10.56520811,
10.05950804
],
[
9.7333042,
6.21297994,
9.02552765
],
[
9.75072883,
4.77805354,
6.10876846
],
[
8.32502468,
6.85760081,
1.45460549
],
[
6.07457055,
9.72399936,
1.24947559
],
[
6.06323998,
5.81381187,
2.80760202
],
[
5.46208063,
8.56267731,
4.60521908
],
[
2.50525369,
9.04652596,
5.36716278
],
[
9.90893593,
1.10763323,
10.11313443
],
[
6.56604943,
6.18333991,
11.09552503
],
[
4.470554,
8.85580225,
7.18152469
],
[
0.6729878,
11.3156522,
8.13515046
],
[
4.93105663,
4.43162872,
9.53582718
],
[
2.01445459,
1.53057365,
3.68512391
],
[
1.63397291,
2.71315107,
7.77282371
],
[
0.20849252,
6.51720377,
0.66088558
],
[
3.5372522,
11.07703112,
1.25945545
],
[
5.98728724,
0.89056345,
2.5276666
],
[
4.47460556,
1.94501917,
4.76956601
],
[
6.50740733,
6.8851715,
8.18439175
],
[
7.4968687,
11.07103733,
9.6401498
],
[
3.67931287,
6.5723839,
4.93313357
],
[
0.42728904,
1.1225104,
5.60212759
],
[
1.81032621,
7.40421337,
3.13130962
],
[
8.4943285,
4.71366237,
3.02366472
],
[
11.01660836,
3.33368214,
10.25534851
],
[
3.38800156,
2.30959902,
1.45783702
],
[
7.76062892,
3.24025379,
11.17043987
],
[
11.05750543,
2.51819815,
1.74939747
],
[
3.88969561,
10.3485991,
3.75710214
],
[
7.64509798,
2.12525941,
5.34323715
],
[
5.46011382,
8.37496387,
10.31954673
],
[
6.6601426,
2.25428963,
8.10589643
],
[
4.01000967,
3.24218015,
7.02045133
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4592"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6328384087940251435971163
|
6328384087940251435971163542168072735584119845326382353826834786328841156854863348411957470619772459436553276252935343807061776190601089226715623446312920
| 2025-04-16T18:21:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.244393
|
[
[
-0.34289771,
-0.73518687,
0.13340369
],
[
-0.05240217,
-0.31909735,
0.6007204
],
[
-0.73028851,
-0.5374695,
0.34603306
],
[
-1.04119403,
0.0778124,
0.37392608
],
[
0.68924853,
0.47882141,
0.47756911
],
[
-0.36875488,
0.6769897,
-0.94548132
],
[
0.27251093,
-1.40007883,
-0.40941897
],
[
-0.05522317,
-0.99070018,
-0.13364166
],
[
0.22298642,
-0.06858846,
0.38797204
],
[
-0.22218133,
-0.92469295,
0.85676133
],
[
-0.38799516,
-0.93131584,
0.47481005
],
[
0.35837011,
0.21883448,
0.44353641
],
[
1.15637089,
-0.52260242,
-0.59484624
],
[
0.79190951,
-1.04150802,
-0.35810939
],
[
-0.56818432,
0.26573902,
0.0663156
],
[
-0.12570323,
-0.941084,
0.1186188
],
[
-0.18700776,
-0.27601064,
0.89879799
],
[
-0.16881516,
-0.65369492,
0.01586338
],
[
-1.76269277,
0.848798,
1.19854013
],
[
-0.38514018,
-0.27201272,
0.0815644
],
[
0.55195655,
-0.07862561,
-0.71872103
],
[
0.55855014,
0.44779794,
-0.89868628
],
[
1.28093748,
0.49266437,
-0.09666189
],
[
0.47018742,
-0.03084407,
-0.99180129
],
[
1.10834544,
0.01724392,
0.00195905
],
[
-0.21933075,
1.66828636,
1.07917339
],
[
0.3369553,
0.9443459,
0.32594239
],
[
-0.93790602,
-0.38505034,
2.04465679
],
[
-0.19651542,
1.33715653,
0.93739724
],
[
-0.97816486,
0.33995461,
-0.63812432
],
[
0.14485203,
0.69460569,
0.96236458
],
[
-1.06978504,
0.06576582,
-0.60377208
],
[
0.34635554,
-0.35057598,
0.37583587
],
[
0.72182927,
0.1085885,
0.30321211
],
[
-0.76357544,
-0.18473559,
-0.60717318
],
[
-0.14807719,
-0.12034838,
0.17204802
],
[
0.20474105,
-0.27909475,
-0.78058077
],
[
-0.26969306,
-0.86185127,
0.21844968
],
[
0.44740389,
0.28879379,
-0.20283921
],
[
-0.21618982,
-0.19086062,
-0.0209828
],
[
0.92716171,
-0.17210755,
-1.38549276
],
[
0.75236875,
-0.16236689,
-0.18697837
],
[
-0.7195596,
0.34108999,
-0.31416456
],
[
0.54513636,
0.13294237,
-0.261259
],
[
-0.28218791,
-0.0055602,
0.30577486
],
[
-0.55291945,
0.38908651,
-0.28488782
],
[
0.6172696,
-0.40646639,
0.04447848
],
[
-0.20599463,
-0.73058703,
-0.13645404
],
[
-1.41649743,
-0.63403591,
0.81371156
],
[
-0.17007024,
0.28479039,
-0.02803395
],
[
0.35541904,
0.2299635,
-0.20089675
],
[
-0.41471972,
-0.72374324,
-0.2453055
],
[
-0.22618691,
-0.63035652,
0.44666915
],
[
0.4040784,
0.12560353,
-0.16422405
],
[
-0.56866371,
0.36394553,
-0.35196667
],
[
-0.76177995,
0.34674556,
0.03478496
],
[
1.22805677,
-0.19271469,
-1.36217446
],
[
0.38815636,
0.00055873,
0.25563134
],
[
0.45736384,
0.42406589,
-0.26810941
],
[
-0.11975421,
0.55239632,
0.48649064
],
[
0.39413804,
-0.23271391,
0.24629715
],
[
0.63647237,
-0.31379803,
0.87135369
],
[
-0.25448298,
-0.43804049,
-0.54833666
],
[
0.3838579,
0.01850289,
0.25911146
],
[
0.37088944,
-0.26779189,
0.20844222
],
[
0.11943644,
1.08402996,
-0.37393614
],
[
1.0073075,
-0.23225045,
0.86282415
],
[
0.11885757,
-0.34101487,
-0.04515797
],
[
-0.06146488,
-0.25615612,
-0.41047752
],
[
-0.97140495,
0.70215492,
0.22009179
],
[
0.59201448,
-0.34982733,
0.42392781
],
[
-1.01528428,
-0.39430957,
-1.28894764
],
[
0.79970396,
0.8353074,
0.21288948
],
[
0.69986197,
-0.63244038,
-0.63685511
],
[
-0.55247977,
0.33401206,
0.88901681
],
[
-0.00215251,
0.27826494,
0.55658179
],
[
-0.30668712,
0.39932064,
0.06729156
],
[
0.99605294,
1.29046297,
-0.68007637
],
[
-0.07668762,
-0.08766988,
-0.61137853
],
[
0.08802743,
-0.23944403,
-0.42454451
],
[
-0.71997416,
0.14825286,
0.7967486
],
[
0.77898291,
0.34441548,
-0.16216775
],
[
-0.84442408,
0.65092612,
0.08461914
],
[
-0.1211463,
0.22362241,
-0.35419071
],
[
0.64788638,
0.66893156,
-1.1426078
],
[
-0.27868397,
-0.04851983,
0.7369849
],
[
-0.43381019,
-0.39231184,
-0.49711856
],
[
0.1767574,
0.34325017,
-0.92291889
],
[
0.53771629,
-0.73876699,
-0.52199865
],
[
-0.39085087,
0.46330055,
0.44818196
],
[
-0.31588211,
-0.2366493,
-0.28010249
],
[
-0.18850025,
0.3244597,
0.37753135
],
[
-0.68200074,
1.1014857,
-0.20481569
],
[
0.21184236,
-0.66044655,
0.01286322
],
[
0.4086615,
0.31436136,
-0.53281157
],
[
-0.48189129,
-0.12215683,
0.23261607
]
] |
[
[
0.0431319322931416,
-0.003294742771470605,
0.002085810020328066
],
[
-0.003294742771470605,
0.03284101829155839,
0.007154518029526848
],
[
0.002085810020328066,
0.007154518029526848,
0.02791676067378052
]
] | true
| null | null | null | null | null | 2.29435
| 0.938591
| null |
CO_1337171631103793980648372
|
13371716311037939806483723132021765531960784245744243030815281442218222104145921800576966008067255841185908877014891640283063610941443402712341487959986201
|
4404695492507529174251337240796685996792875315683856659760749146060540553935036430475778502643326275539211741311011436470753043550784687526618509868772695
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18133844,
1.46815813,
8.35605756
],
[
0.97396911,
10.32704157,
6.39677143
],
[
2.11360753,
5.61397388,
3.91713692
],
[
2.27945245,
7.11219248,
0.94014519
],
[
11.1491632,
4.9759058,
10.07858191
],
[
9.24226355,
8.44163,
4.7988853
],
[
7.57291231,
0.61593026,
8.4535113
],
[
5.8764942,
2.68747796,
6.39382054
],
[
9.68110749,
2.32312572,
0.03724692
],
[
9.64097448,
0.71485435,
5.31674322
],
[
1.44662269,
10.11144372,
9.68629178
],
[
5.92194269,
6.46993711,
4.40093855
],
[
4.48341791,
10.82669041,
6.08835273
],
[
6.01280071,
2.74995625,
10.30063646
],
[
5.2235929,
6.45274939,
9.56748013
],
[
10.87748951,
6.18231866,
7.00165413
],
[
7.30927331,
4.84209405,
1.25813488
],
[
3.99880769,
1.09233856,
3.08102261
],
[
8.37681534,
7.97001591,
8.34943907
],
[
10.34222362,
5.87967282,
2.05901405
],
[
2.3928582,
2.14294053,
5.93874226
],
[
4.21198396,
9.62220005,
0.30928077
],
[
0.70254921,
2.62990617,
3.04957926
],
[
9.42995547,
10.32766515,
11.27930609
],
[
2.73628873,
7.57716882,
6.79200521
],
[
2.58434619,
1.16982907,
11.32775012
],
[
2.76725239,
4.24782091,
8.43777875
],
[
3.58649688,
4.24716584,
0.31598492
],
[
7.25328902,
7.97480446,
0.43144336
],
[
7.49002463,
10.91045851,
2.37527949
],
[
3.49236871,
8.53815517,
3.79033953
],
[
8.75960122,
3.7395155,
4.81508565
],
[
0.91961412,
5.33031444,
8.27031858
],
[
7.59613687,
7.37944447,
4.96398722
],
[
6.04512732,
0.52185465,
6.99916866
],
[
10.60979805,
10.09323022,
5.33863271
],
[
3.61848632,
8.51334788,
1.81241742
],
[
0.37260435,
4.74664428,
3.06361408
],
[
10.30973183,
2.28478527,
4.2406995
],
[
3.63049735,
6.27994405,
8.12206336
],
[
9.66344676,
7.87868885,
6.80587858
],
[
7.73530908,
9.88063754,
8.16407685
],
[
1.31250528,
6.34157329,
5.91435019
],
[
8.46562951,
8.62353229,
10.35490365
],
[
9.36168122,
1.13306921,
7.32169209
],
[
1.75934006,
8.85655612,
7.98064076
],
[
3.5743226,
6.19427803,
11.03715438
],
[
2.78416107,
0.21728584,
6.75092924
],
[
10.21761113,
4.36577842,
0.39680235
],
[
2.06613671,
3.67138105,
4.69345363
],
[
1.91788285,
4.0259099,
10.32457331
],
[
4.03513012,
2.31988603,
10.70489037
],
[
8.8091833,
0.61729241,
1.1629151
],
[
5.4966097,
3.84407955,
0.77918512
],
[
8.65859159,
9.28184402,
1.53321457
],
[
11.30957174,
9.89372022,
11.05244792
],
[
2.80556157,
5.27057065,
2.06190717
],
[
2.32888895,
8.63788921,
10.88791848
],
[
6.70854935,
4.21860733,
5.39217073
],
[
10.16769279,
7.24831897,
3.56652719
],
[
8.3785286,
10.50718472,
4.14270296
],
[
1.10601322,
0.91933779,
9.92253614
],
[
3.30867057,
10.93501032,
10.28858329
],
[
9.89415131,
6.25204865,
8.87945473
],
[
9.78441453,
4.89422585,
6.0377741
],
[
8.5258736,
6.47670312,
1.30736178
],
[
6.13471631,
9.79136441,
1.07040149
],
[
6.16723348,
5.74024592,
2.65345453
],
[
5.43566487,
8.25485318,
3.84117998
],
[
2.05781085,
8.93511002,
5.27936771
],
[
9.36410121,
0.72050791,
9.92542382
],
[
6.68037786,
6.12545361,
11.14513781
],
[
4.26326479,
8.87086036,
6.45651193
],
[
0.04364664,
10.72743346,
8.25969882
],
[
4.79893141,
4.36227714,
9.44403822
],
[
1.93640338,
1.21819549,
3.93380269
],
[
1.58898587,
2.68337327,
7.74550273
],
[
0.37324085,
6.24607696,
0.53681407
],
[
3.43761378,
11.3076762,
1.46795205
],
[
5.98200823,
0.87338309,
2.75687146
],
[
4.53739801,
1.65367534,
5.03477562
],
[
6.71162465,
6.90648817,
8.33967526
],
[
6.67002049,
0.81200615,
10.18159347
],
[
3.78630485,
6.5067134,
4.87626398
],
[
0.3171837,
0.98313925,
6.32108233
],
[
1.80939889,
7.39781874,
2.95465914
],
[
8.82082827,
4.49719986,
2.97130055
],
[
10.58102348,
3.0375986,
9.64812932
],
[
2.68004544,
2.6047012,
1.72979485
],
[
7.84171078,
3.1864152,
11.24394226
],
[
11.26924591,
2.01647782,
1.3549988
],
[
4.03979189,
10.55368935,
4.08849242
],
[
7.99781874,
1.87649272,
5.323336
],
[
5.34650199,
8.30637997,
10.52186125
],
[
6.63671105,
2.63176127,
8.31447686
],
[
3.99311368,
3.32525227,
6.93978017
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3013"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6317324962124467918129223
|
6317324962124467918129223190145406197173707718061748241154314084870825035320172899903384410774582802741814488447878264708588945507414919825254015397968843
| 2025-04-16T15:45:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.619288
|
[
[
-0.67013321,
-0.06299396,
0.98581144
],
[
-0.15988986,
-1.07303151,
-0.37988664
],
[
0.10229867,
0.35609874,
-0.03857425
],
[
1.51288654,
0.66369016,
-0.04137021
],
[
-0.24009686,
3.67652765,
-1.30610242
],
[
0.29840217,
-0.91170791,
0.25688366
],
[
0.49376005,
-0.55998463,
-0.74567079
],
[
0.298919,
-0.12839801,
0.64492496
],
[
-1.22274428,
-0.61607044,
0.10115943
],
[
-0.4105503,
-0.71658935,
-0.96712732
],
[
1.71724877,
-0.35311513,
-0.94206274
],
[
-0.35273429,
0.36462284,
0.12425664
],
[
0.18025249,
-0.04250429,
-0.43422133
],
[
0.44431652,
0.2970109,
0.95045413
],
[
0.4711712,
-0.69336849,
-0.29120782
],
[
1.39850481,
0.43815525,
1.03954684
],
[
0.41238782,
-0.62461206,
0.20020564
],
[
0.04563809,
-1.47543502,
-0.98720435
],
[
-0.16421132,
0.74863814,
0.14107044
],
[
-0.13337797,
-1.26129203,
0.22047825
],
[
-1.0422417,
1.50538856,
0.22782203
],
[
-0.1142942,
0.32509182,
0.35426094
],
[
-0.45196122,
1.12062987,
1.12600672
],
[
-0.12808007,
-0.61763012,
0.81620973
],
[
0.92310205,
-0.81766652,
0.39670944
],
[
0.88310798,
-0.41893236,
-0.83491234
],
[
0.26480702,
-0.22655633,
-0.94371189
],
[
0.16592858,
0.03824379,
0.49248194
],
[
0.35621667,
0.24886655,
-1.80188933
],
[
0.10648655,
1.0904695,
-0.35600307
],
[
0.56773852,
0.15522505,
-1.67111353
],
[
0.85359231,
0.87030146,
-0.77358682
],
[
0.87482851,
-0.71403439,
-0.29565941
],
[
0.29184082,
0.18720458,
-0.16868127
],
[
-0.24331344,
-0.29025874,
-0.60715234
],
[
0.29451938,
0.32849944,
-0.26701657
],
[
-1.21594179,
-0.1469441,
0.55712055
],
[
0.10160246,
-0.97136891,
-0.42713002
],
[
0.47266837,
-0.21578747,
-0.17071725
],
[
-0.49828564,
0.57329329,
-1.24387296
],
[
-1.48646301,
0.37895047,
-0.10236186
],
[
-0.38765013,
0.14747724,
0.24684205
],
[
0.79455145,
0.4375124,
0.12761318
],
[
-0.18147579,
-0.24760786,
1.09786332
],
[
-0.11728511,
0.08183115,
0.91274038
],
[
0.08104216,
0.88388832,
0.75297419
],
[
0.01254091,
-0.67830154,
0.55953475
],
[
-0.78590406,
0.99704574,
0.13645054
],
[
-0.65172987,
0.25383974,
0.85786948
],
[
0.4266186,
-2.31415166,
-0.12278477
],
[
-0.31907621,
0.19593863,
-0.04841115
],
[
-0.36061165,
-0.15997183,
0.0585621
],
[
0.37001339,
-0.44851371,
0.09998014
],
[
-0.43799605,
0.80329356,
-0.00177591
],
[
0.04854913,
-0.49926008,
-0.85636512
],
[
-2.14631167,
0.24919384,
1.13346401
],
[
0.16345085,
-0.3826026,
-1.13538391
],
[
-0.63522503,
-0.73743197,
0.76648801
],
[
0.1772848,
-0.50987466,
0.46862101
],
[
-0.80870278,
0.6607352,
0.4313434
],
[
0.42888164,
-0.24694448,
0.22264244
],
[
-0.06954783,
-0.25589424,
0.39623217
],
[
-0.26097448,
0.38300824,
0.31791161
],
[
-0.119414,
-0.40424377,
-0.71331585
],
[
-0.17246355,
-0.26566722,
-0.05298199
],
[
-0.26563954,
-0.11218662,
-0.03154212
],
[
0.36032131,
0.0481946,
0.39788159
],
[
0.4080601,
0.25524236,
-0.18161819
],
[
-0.11205612,
0.51960414,
0.49675912
],
[
0.205048,
-0.16661591,
-0.25493704
],
[
1.04277718,
0.67146209,
-0.96520103
],
[
0.15733117,
0.25780042,
0.26670431
],
[
-0.81136971,
-0.06464667,
-0.57734492
],
[
0.19941794,
-0.0227399,
-0.92229158
],
[
-0.75947439,
0.62735497,
-0.22937566
],
[
0.00869872,
0.11776771,
1.05088046
],
[
0.16838918,
0.1683172,
0.00275155
],
[
-0.00735801,
0.23965839,
0.8051858
],
[
-0.59363676,
0.31301128,
-0.6661116
],
[
-0.10169418,
0.47081159,
0.35594369
],
[
-0.19160461,
-0.0442644,
0.64571142
],
[
0.02699833,
-0.24651017,
0.10249344
],
[
-0.55813346,
0.1144504,
-0.06771908
],
[
0.0533452,
0.54143287,
0.19508722
],
[
0.56929829,
-0.29332643,
0.44952743
],
[
0.11125163,
1.28112117,
-0.03895254
],
[
-0.50308589,
-0.04239203,
0.66450891
],
[
-0.04720172,
-2.09752565,
-0.64391453
],
[
-0.17684207,
-0.49452937,
-0.03504945
],
[
-0.18334878,
0.14450082,
-0.4387897
],
[
0.24571561,
-0.27772547,
0.05446803
],
[
0.13940703,
-0.16187715,
0.63437137
],
[
-0.32651019,
-0.46279882,
0.22029987
],
[
0.90410737,
0.63807587,
0.53898019
],
[
0.10985332,
-0.59311032,
-0.27324032
],
[
-0.05440536,
0.22799135,
0.00764081
]
] |
[
[
0.026203921780506862,
-0.006810697958226006,
0.0060325487305974805
],
[
-0.006810697958226006,
0.024080545402500982,
0.0016204248934200902
],
[
0.0060325487305974805,
0.0016204248934200902,
0.029684702886409765
]
] | true
| null | null | null | null | null | 3.909016
| 0.991499
| null |
CO_6079668494891793987344441
|
6079668494891793987344441157643398139756373326159336519263175129068355503956506472037014524012220913741236847430195001438490371072387337515363196744325036
|
6487925955982391185315131338435269643864956483852520523965508281690525886848987894645116782313380910952101420481187419521768757886524220060720171110416458
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.09229823,
1.61275243,
8.71019792
],
[
1.03234361,
10.43645195,
6.44960464
],
[
1.86604608,
5.60916358,
4.14964718
],
[
2.20458643,
7.02197391,
1.01332412
],
[
10.91870687,
5.15439189,
10.32106466
],
[
9.13305914,
8.70917475,
4.93123836
],
[
7.58886148,
0.27787197,
7.8319787
],
[
5.79585091,
2.63463966,
6.15368855
],
[
9.75684418,
2.4935122,
0.26609139
],
[
9.78183332,
0.76915473,
5.37606294
],
[
1.40604658,
10.04251892,
9.75101739
],
[
5.92163578,
6.45394907,
4.54459386
],
[
4.58538999,
10.15524241,
6.0157746
],
[
6.29070927,
2.81331552,
9.96343662
],
[
5.18424729,
6.49576973,
9.50655083
],
[
10.71852956,
5.82503017,
7.0800084
],
[
7.27619125,
5.01015707,
1.24717977
],
[
4.03112637,
1.0568552,
2.97341759
],
[
8.40606688,
7.81540005,
8.19223112
],
[
10.24807165,
6.27765061,
2.15540463
],
[
2.56804025,
1.98421477,
5.79286659
],
[
4.17646219,
9.50848388,
0.20890401
],
[
0.52772392,
2.80576811,
3.28420101
],
[
9.25383103,
10.5625954,
10.84630345
],
[
2.59927469,
7.54322356,
6.96215116
],
[
3.11595717,
1.24463674,
11.1637091
],
[
2.7635576,
4.15363382,
8.64356124
],
[
3.83946163,
4.27578349,
0.72876488
],
[
7.25626053,
8.14328519,
0.39517169
],
[
7.49975049,
10.89048575,
2.27494431
],
[
3.32123368,
8.48867506,
3.79783493
],
[
8.42465902,
3.81923917,
4.71667966
],
[
0.8761773,
5.29326273,
8.66372931
],
[
7.6054791,
7.36802904,
5.03721306
],
[
5.84389364,
0.2361313,
6.74522458
],
[
10.55240254,
10.12926703,
5.57741988
],
[
3.85277532,
8.22202036,
1.80615206
],
[
0.09185785,
4.97312258,
3.24854362
],
[
10.04378874,
2.43080811,
4.19635371
],
[
3.52167078,
6.04115348,
8.30320079
],
[
9.98446551,
7.58855887,
6.6791196
],
[
8.17916815,
9.64521898,
7.19887998
],
[
1.04935991,
6.26601618,
6.01681862
],
[
8.32808422,
8.7214561,
9.97976443
],
[
9.42485185,
1.09580405,
7.25034152
],
[
1.42939486,
8.73968523,
7.95241353
],
[
3.47713726,
6.07595401,
11.05263191
],
[
2.95593848,
11.30891384,
6.45460188
],
[
9.88922953,
4.60998135,
0.56368347
],
[
1.74558032,
3.81756569,
4.95677222
],
[
2.78704874,
3.35336667,
10.46629354
],
[
4.94286814,
1.56467514,
10.47785183
],
[
8.62589813,
0.81375952,
1.12738551
],
[
5.72494298,
3.75417447,
0.94704613
],
[
8.64408002,
9.53395701,
1.21697292
],
[
11.10685152,
9.7268919,
10.60574264
],
[
2.82564535,
5.18657495,
2.27604735
],
[
2.33821577,
8.64213779,
11.01379217
],
[
6.42762905,
4.45986287,
5.25496442
],
[
10.16086617,
7.65006701,
3.57121094
],
[
8.42078442,
10.57927159,
4.10287607
],
[
1.38603475,
0.94867453,
10.07378713
],
[
3.38509123,
10.72677872,
10.09416706
],
[
9.75697821,
6.25506492,
9.01988271
],
[
9.54751916,
4.63177272,
6.10228819
],
[
8.46938469,
6.8553272,
1.36716504
],
[
6.11585159,
9.63648798,
1.13894211
],
[
6.05141533,
5.90124881,
2.71314223
],
[
5.17920485,
8.4377928,
4.58092456
],
[
2.14375898,
8.92826731,
5.46793801
],
[
10.00983396,
0.98359243,
10.28136524
],
[
6.60114147,
6.21391418,
11.06661802
],
[
4.29385288,
8.68238727,
7.27475149
],
[
0.31193427,
10.99758264,
8.22473368
],
[
5.17642571,
4.34647661,
9.56008024
],
[
2.04150944,
1.52906648,
3.63171822
],
[
1.51753492,
2.65726126,
7.71684791
],
[
0.32707259,
6.449577,
0.46568817
],
[
3.59610151,
11.19525861,
1.3402305
],
[
5.96906354,
0.69972373,
2.65568577
],
[
4.44073394,
1.9852964,
4.78595465
],
[
6.68952307,
6.9192023,
8.19838964
],
[
7.71771338,
11.28585854,
9.68708099
],
[
3.62755869,
6.47605937,
4.86618385
],
[
0.47386131,
1.03895462,
5.73245742
],
[
1.63756744,
7.3113524,
2.99893707
],
[
8.64791655,
4.65373732,
2.86116791
],
[
10.82788749,
3.29908747,
9.88939857
],
[
3.40476828,
2.45938385,
1.53605556
],
[
7.89250105,
3.26454106,
11.16768373
],
[
0.0050591,
2.43408609,
1.48600489
],
[
3.77270146,
10.50703755,
3.98097441
],
[
7.69734556,
2.0797452,
5.33195462
],
[
5.18014316,
8.26494815,
10.33380452
],
[
6.75145674,
2.37480025,
8.03560053
],
[
3.94659262,
3.09461943,
7.07373602
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4290"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6326831570957377090308933
|
6326831570957377090308933770885422223317241494768506759172483353515357535286704320480053628057594841448958281801276455902225988915729070755219887435743841
| 2025-04-16T21:56:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.118911
|
[
[
0.00768369,
0.11498826,
-0.19183239
],
[
0.29326576,
-0.19921318,
1.45506004
],
[
-0.81089903,
0.14817472,
0.52415865
],
[
-0.57031009,
-0.34309171,
-0.33363663
],
[
0.18338884,
0.72167504,
0.41181365
],
[
0.4007212,
-0.33108141,
0.4351723
],
[
-2.01590151,
-1.33147506,
0.29438302
],
[
-1.08032687,
-0.34762432,
-1.2838288
],
[
-0.04952568,
1.02848585,
-1.01023374
],
[
0.3834792,
0.52674936,
-0.11364117
],
[
0.36777074,
0.08083762,
-1.27558946
],
[
-0.70370058,
-0.38036815,
-0.58295488
],
[
1.48774055,
-1.74222462,
-0.24803993
],
[
0.039381,
-0.19179283,
0.22951408
],
[
0.2745658,
-0.2171429,
0.14672538
],
[
0.93718118,
2.13039255,
0.37770318
],
[
-0.59446832,
0.38415457,
-0.41727048
],
[
0.22065329,
1.71787401,
0.3887454
],
[
0.84338621,
0.07901696,
-0.86178535
],
[
1.47552551,
0.35667275,
0.03672745
],
[
0.59582592,
-0.70927691,
-0.11701706
],
[
-0.20788414,
0.18856932,
0.22141236
],
[
-1.57764245,
0.49056251,
-0.1926031
],
[
0.71839733,
-1.0710003,
-0.45260553
],
[
0.36337805,
1.06461064,
0.38672713
],
[
0.6874597,
0.16457481,
0.21675454
],
[
0.01886282,
-0.62967467,
-0.27597712
],
[
0.30218236,
-0.8708886,
0.56119134
],
[
0.47196766,
-0.91144257,
0.36479324
],
[
-0.4157195,
-0.82821808,
0.21173237
],
[
0.13678153,
-0.92963464,
-0.18593335
],
[
0.85217001,
0.50560953,
-0.19513309
],
[
0.36199148,
-0.11018926,
-0.42672049
],
[
0.86530943,
0.40560566,
-0.31895898
],
[
0.9693129,
0.82877702,
0.54246005
],
[
-0.11686731,
-0.20783662,
-0.43021588
],
[
0.32754073,
-0.13926691,
-1.14622248
],
[
0.06958185,
0.15650079,
-0.0360425
],
[
1.0356548,
-0.90979761,
0.60344892
],
[
-0.05487993,
0.41464762,
0.03867209
],
[
0.40250169,
-0.33948775,
0.08378761
],
[
-0.00825855,
-0.61090305,
0.31459022
],
[
-0.55757131,
-0.32786035,
0.25379558
],
[
-1.07633898,
0.03953859,
-0.56779158
],
[
1.16936605,
0.57943751,
-0.35677987
],
[
0.16801012,
-0.34317833,
-0.10415196
],
[
0.25141758,
-0.27862936,
-0.97781787
],
[
-1.95228029,
1.07030949,
0.48061332
],
[
-0.31176528,
-0.63231725,
0.2237083
],
[
-0.51522806,
-1.22303401,
0.42172039
],
[
-0.29616876,
0.22775829,
0.86974594
],
[
-0.64632652,
-0.06008138,
0.29816611
],
[
0.06071666,
0.46569065,
0.14867781
],
[
-0.00004167,
0.34738114,
-0.10337737
],
[
0.4146736,
0.98886174,
0.46137844
],
[
-0.92298812,
0.08999646,
0.35766902
],
[
0.02269716,
-0.77168029,
-0.91103521
],
[
0.85282722,
-0.23546364,
0.21279193
],
[
-0.71785011,
0.09943672,
0.07041206
],
[
-0.49796802,
-0.06633785,
0.28874495
],
[
-0.2418619,
0.55379197,
-0.47666852
],
[
-0.51700625,
-0.27367771,
-0.26683943
],
[
0.30864434,
-0.11033616,
-0.0454675
],
[
0.22627944,
-0.14212794,
-0.56014541
],
[
-0.83647787,
-1.09214841,
-0.49956505
],
[
-0.4694972,
0.08837643,
0.58033032
],
[
-0.58502193,
0.94819491,
0.00885996
],
[
0.82874122,
-0.09591645,
-0.40747
],
[
0.65756712,
-0.51652611,
0.07759877
],
[
-0.95145475,
1.06220445,
0.83999646
],
[
0.3067898,
0.27638844,
0.29537021
],
[
-0.27243506,
0.20939893,
-0.06051178
],
[
0.06380464,
0.16023348,
-0.36186709
],
[
0.19712188,
1.3462919,
-0.27802853
],
[
-0.2377619,
0.49283031,
-0.35741243
],
[
0.50082532,
-0.76115712,
0.04927013
],
[
-0.08688275,
0.17650761,
-0.51751329
],
[
0.08598553,
-0.20231219,
0.02671284
],
[
-0.02174665,
0.31006321,
0.69821186
],
[
0.05673015,
-0.4204696,
0.01988477
],
[
0.63447847,
0.38523219,
-0.24235783
],
[
-0.42891264,
-0.04007168,
-0.29950514
],
[
-0.22015338,
-0.37925911,
-0.01282674
],
[
1.30230257,
0.74039812,
0.70998393
],
[
0.03111837,
0.05282752,
-0.41188751
],
[
-0.70321659,
0.52050892,
0.43469328
],
[
-0.45958424,
-0.34979428,
0.56726703
],
[
-0.02455212,
-1.11424232,
-0.24639262
],
[
-0.86228673,
0.28189132,
-0.90125683
],
[
-0.44827303,
0.67887717,
0.06089642
],
[
0.55321814,
0.19438463,
0.64023414
],
[
-0.41928521,
-0.4989024,
0.50703851
],
[
-1.04188011,
-1.30291854,
0.44096815
],
[
0.42838144,
0.22730529,
0.12432914
],
[
0.49649105,
0.27217184,
0.76626688
],
[
-0.15302365,
0.18234704,
0.23286962
]
] |
[
[
0.01441211699773169,
-0.00868757425323679,
0.0025381778495615907
],
[
-0.00868757425323679,
0.014552312870698456,
0.008098937677370957
],
[
0.0025381778495615907,
0.008098937677370957,
0.01920585363094071
]
] | true
| null | null | null | null | null | 2.433793
| 0.945396
| null |
CO_1213029339950043273483945
|
12130293399500432734839451004987201681051209040054744967902281426283280775916013259715884112672186292208405314441723812340378971703415717467522819195722856
|
3448751678903587020430264385774306113956945637793341970902809037625502932812084204869442648546166231558962569164527680965633848535716992411638126501798213
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.17529342,
1.53433461,
8.87074049
],
[
0.98485455,
10.4104086,
6.31332374
],
[
1.91455933,
5.67566295,
4.03437194
],
[
2.21671631,
7.05821363,
1.09195223
],
[
10.81190886,
5.30234415,
10.30598934
],
[
9.050251,
8.61217192,
4.94297895
],
[
7.64014515,
0.26991194,
7.79896722
],
[
5.89336413,
2.56353755,
6.18739997
],
[
9.77475824,
2.40088428,
0.30247137
],
[
9.68487173,
0.71322901,
5.26212515
],
[
1.39085808,
9.94604893,
9.80707669
],
[
5.83651833,
6.51531128,
4.68809713
],
[
4.4150784,
10.30045032,
6.02672835
],
[
6.32056967,
2.83616246,
9.9553429
],
[
5.19207737,
6.43547114,
9.53235003
],
[
10.82006262,
5.86588895,
7.15868885
],
[
7.30997371,
5.02425602,
1.30007155
],
[
4.0394486,
0.89185207,
2.91475918
],
[
8.32818018,
7.91875173,
8.2385171
],
[
10.0509165,
6.11308842,
2.1715506
],
[
2.5085447,
2.17091206,
5.82299991
],
[
4.1772948,
9.44171135,
0.20973424
],
[
0.57796561,
2.81103136,
3.29420761
],
[
9.21396709,
10.62684109,
10.91658904
],
[
2.61833768,
7.49511035,
6.98704411
],
[
3.27202695,
1.19208892,
11.01751132
],
[
2.89823855,
4.14336075,
8.56041151
],
[
3.80586328,
4.26559177,
0.70224172
],
[
7.22496593,
8.17758632,
0.18435593
],
[
7.51239619,
10.9212976,
2.26669957
],
[
3.34049245,
8.58734117,
3.77019774
],
[
8.54828334,
3.90962826,
4.78426134
],
[
0.87582302,
5.30669821,
8.72750064
],
[
7.45083979,
7.41795407,
5.22191601
],
[
5.86964288,
0.19198491,
6.53027003
],
[
10.50709352,
10.10660566,
5.52869465
],
[
3.70910257,
8.31505003,
1.84856322
],
[
0.14582197,
4.8437016,
3.13686982
],
[
9.98625263,
2.46313325,
4.02493069
],
[
3.57802079,
6.04339809,
8.14638485
],
[
9.72233312,
7.57365337,
6.69568691
],
[
8.02157092,
9.681209,
7.24331414
],
[
1.13422743,
6.35396329,
6.00385705
],
[
8.61195428,
8.69222155,
10.07192817
],
[
9.34598299,
0.9260689,
7.19866177
],
[
1.4327483,
8.68217246,
8.053317
],
[
3.57655305,
6.12021958,
11.21170685
],
[
2.87548348,
0.06663702,
6.40988709
],
[
9.6274377,
4.68373457,
0.55147927
],
[
1.96316424,
3.86258524,
4.83956847
],
[
2.91954275,
3.27056952,
10.35677462
],
[
5.12924425,
1.41748071,
10.33672278
],
[
8.80997229,
0.66113415,
1.16197361
],
[
5.70901579,
3.86697284,
0.86497702
],
[
8.50335136,
9.46043253,
1.12467446
],
[
11.09387839,
9.95412089,
10.80706615
],
[
2.8410285,
5.24940026,
2.23702011
],
[
2.17074337,
8.59041137,
11.10356674
],
[
6.64465,
4.43345368,
5.42083596
],
[
9.98625422,
7.59478899,
3.55646077
],
[
8.44503023,
10.50885073,
4.09276275
],
[
1.43376864,
0.90802501,
10.21488683
],
[
3.34486237,
10.63630093,
10.06806117
],
[
9.66562294,
6.24431238,
8.97310401
],
[
9.85213397,
4.65261286,
6.09123508
],
[
8.43345924,
6.8463116,
1.2026902
],
[
6.09635739,
9.49994853,
1.25053422
],
[
6.04254848,
5.95045181,
2.86589132
],
[
5.06986992,
8.55027304,
4.72834309
],
[
2.19805653,
8.88044539,
5.40028903
],
[
10.0008247,
1.04925942,
10.13898393
],
[
6.61802352,
6.13778684,
11.05259645
],
[
4.14142147,
8.77833475,
7.29986163
],
[
0.36466902,
10.88850252,
8.18758918
],
[
5.08130087,
4.34096772,
9.52154832
],
[
2.06272029,
1.58779819,
3.73977597
],
[
1.61178274,
2.64968655,
7.82584975
],
[
0.26554327,
6.42415983,
0.5833757
],
[
3.60555092,
11.14258662,
1.18673854
],
[
6.03009538,
0.83517815,
2.65705937
],
[
4.37532844,
1.84076883,
4.91949222
],
[
6.73227774,
6.83944612,
8.34722844
],
[
7.71424132,
0.01648393,
9.70018849
],
[
3.59603818,
6.45846345,
4.76522588
],
[
0.39902996,
1.03022283,
5.79568198
],
[
1.67968368,
7.43112343,
3.00752906
],
[
8.63526597,
4.79089898,
2.94550045
],
[
10.8917959,
3.35809562,
10.01091072
],
[
3.59293422,
2.34524655,
1.50558168
],
[
7.89213918,
2.96928888,
11.15404771
],
[
0.01408784,
2.30431322,
1.49437947
],
[
3.79408462,
10.54547588,
3.9344717
],
[
7.88629789,
2.14908817,
5.33513539
],
[
5.33725843,
8.28763387,
10.35849444
],
[
6.68522124,
2.26017137,
7.99279828
],
[
4.01826619,
3.21792019,
7.03260783
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4368"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6326404441915257300586510
|
6326404441915257300586510809177667165173024326978068623743572963364465653365105618926128304958139741845428107194275129107832376832478318569863519113700686
| 2025-04-16T18:07:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.714364
|
[
[
0.49125601,
0.86526351,
-0.58470403
],
[
-0.77631982,
0.86562226,
0.3635196
],
[
-0.12870995,
-0.67708667,
0.9664674
],
[
0.76846244,
0.80505783,
1.30352721
],
[
-0.31392537,
-0.01786089,
-1.00991221
],
[
-0.66878424,
-0.20086121,
-0.12254852
],
[
0.11435691,
-0.58795068,
0.88829879
],
[
-0.46988653,
-0.81161081,
-0.16531508
],
[
1.55993007,
0.16900636,
-0.88677247
],
[
-0.43852756,
-0.50016769,
1.0045181
],
[
1.32937619,
-0.64070559,
-0.97265489
],
[
0.31795218,
1.28670696,
-0.13965794
],
[
-0.70069675,
-0.50665603,
-1.10522465
],
[
-0.29442779,
0.04373967,
-1.59221398
],
[
0.85581526,
-0.40056139,
-0.93558104
],
[
-1.0464743,
-0.8382221,
0.14669898
],
[
0.91721339,
0.92622894,
0.191137
],
[
-0.54101138,
-0.48959527,
1.08705766
],
[
-1.21769713,
-0.04422446,
0.35277463
],
[
-0.44521282,
-0.45881006,
0.29595597
],
[
-0.85480506,
0.36261501,
0.29955663
],
[
2.43668665,
-0.52919891,
0.58733596
],
[
0.0658857,
0.16135795,
-0.10337169
],
[
-1.64231013,
0.62872998,
-0.75675414
],
[
-0.11131993,
0.21980502,
0.89094245
],
[
0.20907647,
0.92554268,
-0.3284799
],
[
-0.62400306,
0.0776506,
1.14260594
],
[
-0.80305679,
-0.48571706,
-0.4862663
],
[
-0.7199604,
-0.87154575,
0.31220003
],
[
-0.6873185,
-0.50545576,
0.22268239
],
[
0.86873984,
1.05621629,
-0.78812884
],
[
1.02314794,
1.02319738,
-0.72855118
],
[
0.89271669,
0.13645948,
-0.224682
],
[
0.01056446,
0.04401029,
0.40616799
],
[
-1.03509432,
-0.06414374,
-0.49996444
],
[
1.43769399,
0.08666255,
0.71562896
],
[
-1.03573745,
-1.00085776,
0.50379537
],
[
0.04770059,
-0.59841273,
-0.50237806
],
[
0.20610031,
0.43722816,
-0.54437172
],
[
-0.31577388,
0.22761773,
0.17909451
],
[
0.44707391,
-0.29007417,
-0.40290587
],
[
-0.05632249,
0.66962052,
-0.21346572
],
[
-0.13365758,
-0.14568715,
0.25308723
],
[
-0.07971872,
-0.16935723,
-0.36015256
],
[
1.00959042,
-0.09333263,
0.02345339
],
[
-0.2150641,
-0.25605215,
0.62431563
],
[
0.64337572,
0.21271133,
-0.67439249
],
[
0.07464378,
0.7830391,
0.0047956
],
[
1.00818071,
0.08000014,
-0.72654486
],
[
-0.54688917,
-0.35076928,
-0.11325631
],
[
-0.01073994,
-0.39058192,
-0.0212345
],
[
-0.4266924,
-0.32546971,
0.54134685
],
[
-0.8137063,
-1.01334537,
0.74498128
],
[
1.52097068,
0.09934827,
-0.34373332
],
[
1.42229953,
0.01194246,
0.87575989
],
[
0.46540329,
-0.25521694,
0.58873178
],
[
0.05947698,
0.11993817,
-0.34172288
],
[
0.05019892,
-0.24943682,
-0.10538318
],
[
-0.72717016,
-0.21952406,
0.76639625
],
[
0.38729578,
0.96753015,
0.96422833
],
[
-0.59617672,
0.85717136,
-0.73510483
],
[
-0.10169432,
-0.7413038,
-0.61450873
],
[
-1.09441733,
1.93152747,
-1.4986357
],
[
-0.25197262,
0.21192261,
0.11760297
],
[
0.34770326,
0.68512405,
0.94251034
],
[
-1.10608661,
0.70179941,
-1.19497219
],
[
0.31855203,
0.20660869,
-0.62522913
],
[
-0.36918598,
-0.1778767,
-0.24759059
],
[
0.45651874,
-0.57772275,
0.35392426
],
[
0.09074975,
-0.28369996,
-0.21298939
],
[
0.31227883,
0.06649048,
0.15121961
],
[
-0.2611525,
-0.60289459,
-0.00135238
],
[
0.27335972,
0.29122724,
-0.27951568
],
[
0.15213287,
0.17818043,
0.74831691
],
[
0.08668377,
-0.4277145,
1.21840551
],
[
0.00151908,
-0.19513785,
-1.284997
],
[
-0.34164874,
-1.17084763,
-0.85516122
],
[
-1.03154208,
-0.72200354,
0.30646752
],
[
0.15863872,
0.3227949,
-0.53115496
],
[
0.13569236,
0.5325068,
-0.61080877
],
[
0.40340631,
0.15468401,
0.63447773
],
[
-0.06757585,
0.27629767,
1.02660423
],
[
-0.4670494,
-0.00417424,
0.64692388
],
[
0.93774755,
-0.24483404,
0.06540589
],
[
-0.4301861,
0.34625609,
0.18266063
],
[
-0.29596791,
-0.15608028,
-0.81684107
],
[
-0.10963585,
-0.8852616,
-0.28306807
],
[
-0.35217604,
-0.49405927,
1.13345729
],
[
-0.18533201,
-0.42884953,
-0.17194083
],
[
-0.99179368,
0.01829284,
0.50905148
],
[
0.02701842,
0.02550699,
0.35267919
],
[
0.19747653,
0.80342925,
0.62021816
],
[
-0.14014125,
-0.53339927,
0.29647665
],
[
0.3963108,
0.40784271,
0.51905585
],
[
0.08848836,
0.69043946,
0.11132704
],
[
1.07184519,
-0.44728095,
-1.43391129
]
] |
[
[
0.036168343694258455,
-0.004037915536908576,
0.004343358029107499
],
[
-0.004037915536908576,
0.027813356874318462,
0.006105054257448818
],
[
0.004343358029107499,
0.006105054257448818,
0.029426935868317974
]
] | true
| null | null | null | null | null | 2.678518
| 1.036854
| null |
CO_1101023069283438299725681
|
11010230692834382997256817487277697724580327474765376506047912104753888834474726630207652981026409646430983166036242892077198377340633776233824575704370324
|
13313833846953179371486319682072801443115698598199821078357115110850616969279347657808848880449341778884891531896843884563865063378089722119080305881693180
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.15105977,
1.43035255,
8.48825258
],
[
1.04995822,
10.2822946,
6.41316756
],
[
1.82990934,
5.68725217,
4.00779225
],
[
2.22580227,
7.03741065,
0.94702755
],
[
11.30833626,
5.04156462,
10.19604137
],
[
9.30946671,
8.49284807,
4.63787334
],
[
7.64837981,
0.47027721,
8.22270399
],
[
5.997642,
2.65565099,
6.27242519
],
[
9.60322056,
2.46795896,
0.09050079
],
[
9.75925669,
0.73372689,
5.33590795
],
[
1.30666682,
10.05432432,
9.76339708
],
[
6.03053089,
6.34431867,
4.40455494
],
[
4.62427199,
10.71922067,
6.0918411
],
[
5.99811104,
2.65644496,
10.23275421
],
[
5.21430572,
6.53133693,
9.58230814
],
[
10.87863538,
6.01764364,
6.97681341
],
[
7.20211264,
4.88726361,
1.18423301
],
[
3.96031452,
0.96469259,
3.10212605
],
[
8.54559688,
7.87609166,
8.34928329
],
[
10.18474592,
5.96585513,
1.96812828
],
[
2.51851685,
2.1335421,
6.04837267
],
[
4.05694505,
9.54731387,
0.29222878
],
[
0.74275982,
2.74669594,
3.18231311
],
[
9.44877589,
10.43350797,
11.08388776
],
[
2.82445042,
7.59163451,
6.71906827
],
[
2.58601209,
1.13429133,
0.11910361
],
[
2.92105853,
4.29553215,
8.50267997
],
[
3.56650249,
4.21626324,
0.64158115
],
[
7.19373636,
8.20474008,
0.41996176
],
[
7.51182042,
11.04253773,
2.32125895
],
[
3.40557868,
8.4534755,
3.7854975
],
[
8.60665851,
3.78151959,
4.68991733
],
[
0.87708921,
5.2704083,
8.34890839
],
[
7.74621218,
7.2499255,
4.60933545
],
[
6.2708011,
0.39042698,
6.75837003
],
[
10.50017071,
10.15109364,
5.33323803
],
[
3.71404882,
8.36048719,
1.76811072
],
[
0.13154731,
4.80718805,
3.23654801
],
[
10.34774712,
2.22237247,
4.18224717
],
[
3.60578035,
6.27437784,
8.08057703
],
[
9.66108194,
7.71688405,
6.60972077
],
[
8.12075717,
9.83581749,
8.04485258
],
[
1.08727901,
6.55432969,
5.84647882
],
[
8.49967379,
8.71636086,
10.31279919
],
[
9.27975043,
1.2392808,
7.25406384
],
[
1.73643046,
8.92500315,
7.87539206
],
[
3.72328252,
6.13463904,
11.30596861
],
[
2.85725933,
0.02400573,
6.73031342
],
[
9.78184827,
4.52762253,
0.46393764
],
[
2.12714397,
3.82540302,
4.85947098
],
[
1.97777448,
4.31018352,
10.51388264
],
[
3.97077373,
2.24498716,
10.55588921
],
[
8.91011907,
0.81253241,
1.10559697
],
[
5.45148886,
3.70517121,
0.80196987
],
[
8.41863759,
9.58790029,
1.24797102
],
[
11.15802597,
9.69641666,
10.95826774
],
[
2.69660041,
5.16410675,
2.18499005
],
[
2.25724596,
8.5712011,
10.94416585
],
[
6.7270308,
4.37618745,
5.27698431
],
[
10.20367884,
7.44881384,
3.2684961
],
[
8.43647687,
10.34551338,
4.01544672
],
[
0.99591672,
0.87392759,
10.25092319
],
[
3.19300684,
10.78025092,
10.3811276
],
[
10.02531874,
6.37087571,
8.90668134
],
[
9.87794473,
4.63028979,
5.90826996
],
[
8.39307109,
6.72497324,
1.46285601
],
[
6.01293814,
9.73914345,
1.31672418
],
[
6.07871978,
5.56256718,
2.66912013
],
[
5.31403195,
8.08741544,
3.87375901
],
[
2.04615558,
9.02173463,
5.27621368
],
[
9.49275914,
0.79717951,
9.86325812
],
[
6.64908111,
6.25239908,
11.06297387
],
[
4.38722209,
8.86717225,
6.7059499
],
[
0.07931717,
10.7255063,
8.22916863
],
[
4.87623883,
4.46174346,
9.36686075
],
[
1.96480226,
1.37007401,
4.17727112
],
[
1.63185666,
2.73794296,
7.97845552
],
[
0.36993058,
6.44505617,
0.4319831
],
[
3.23559746,
11.14284743,
1.56897459
],
[
5.91406412,
0.7735583,
2.85280852
],
[
4.44023623,
1.65552183,
5.10697329
],
[
6.81427616,
6.93298402,
8.21723046
],
[
6.69428749,
0.78793709,
9.95104968
],
[
3.48069564,
6.63682344,
4.93751958
],
[
0.40448129,
1.01511566,
6.29828172
],
[
1.7435683,
7.44375203,
3.00244968
],
[
8.64052673,
4.61392539,
2.86875531
],
[
10.63196851,
3.18987932,
9.58459138
],
[
2.94328076,
2.45088929,
1.81148885
],
[
7.76755853,
3.23272995,
11.09567707
],
[
0.01437879,
2.32775803,
1.36736466
],
[
4.01976634,
10.44504802,
4.12699204
],
[
7.8512097,
2.01615787,
5.16625732
],
[
5.2602193,
8.37347403,
10.41941435
],
[
6.64069576,
2.54166381,
8.12307271
],
[
3.97579794,
3.2673594,
7.13247374
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2329"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6330032355016496906333494
|
6330032355016496906333494853843824651363671224650310662966684565061446250828690601713421487481358707483374677448627100845947516383959565846717515600765224
| 2025-04-16T15:44:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.612679
|
[
[
-0.70386062,
-0.43000962,
0.99188669
],
[
0.46199851,
-0.52833466,
0.99863843
],
[
-1.03497202,
-0.9560809,
0.20532537
],
[
0.19808358,
0.10206335,
-0.43834986
],
[
0.23013038,
0.21538185,
-0.16491866
],
[
-0.13497767,
-0.06286377,
0.56642258
],
[
-0.08888643,
0.55964702,
0.73243667
],
[
-0.3792301,
0.2294312,
-0.33196303
],
[
-0.51297618,
0.45844153,
-0.07434972
],
[
-0.0070141,
0.63481665,
0.28060993
],
[
0.72373754,
0.82696728,
0.0037347
],
[
0.69836662,
1.14691582,
-0.00334699
],
[
0.48434071,
0.87462928,
-1.10304186
],
[
-0.34161219,
0.11751748,
0.30200432
],
[
-1.08362975,
-0.9712446,
-0.75996778
],
[
1.57634391,
0.99074478,
0.53429546
],
[
1.1183928,
-0.79302601,
1.20455036
],
[
-0.00863825,
-0.72111806,
0.63126905
],
[
-0.21597652,
0.38764341,
1.08116997
],
[
-0.34270657,
-1.06406268,
0.5498104
],
[
0.44347769,
1.1075643,
-0.37660941
],
[
-0.03357004,
0.6517508,
0.08322021
],
[
-1.2013968,
0.15490177,
0.77695549
],
[
0.4010041,
0.31582642,
-1.93683408
],
[
-0.181666,
0.2208127,
0.23576261
],
[
0.53114382,
-0.86525689,
-0.64846414
],
[
0.45450259,
-0.04278781,
-0.37265747
],
[
0.71049726,
0.05488766,
-0.24753147
],
[
1.62861677,
-0.18663157,
1.50281629
],
[
0.151747,
-0.18728803,
-0.55977242
],
[
1.02149541,
0.65834092,
-0.19523234
],
[
-0.26269479,
-0.32161416,
-0.75939566
],
[
-1.02050935,
0.17581727,
-0.4256803
],
[
-0.81480784,
-0.7439761,
0.58987665
],
[
-0.10564233,
-0.02443466,
-0.62937564
],
[
-0.46990379,
-0.19906022,
-0.11014891
],
[
0.34575963,
-0.31886223,
-0.25823961
],
[
0.4252997,
0.32469615,
-0.22982961
],
[
0.94808986,
-0.61928652,
-0.15434773
],
[
0.15542594,
0.72005372,
-0.38145257
],
[
-1.05655518,
0.47890077,
-1.00988615
],
[
0.50622547,
-2.02237618,
-0.09467529
],
[
0.19571096,
-0.06355858,
0.51397818
],
[
-0.17792683,
-0.2539431,
0.25341777
],
[
0.08114797,
-0.00853962,
-0.91964922
],
[
0.11859865,
-0.33595521,
-0.09328122
],
[
0.82993935,
0.31035574,
0.00181622
],
[
0.43577918,
-0.53017933,
0.4629153
],
[
0.27602404,
-0.33171814,
0.28428189
],
[
-0.41434973,
0.01370603,
-1.16225791
],
[
0.41332511,
0.17623909,
0.99211082
],
[
0.18246138,
0.40703052,
-0.76934031
],
[
-0.00376179,
0.62420392,
0.441788
],
[
-0.42673089,
0.44260511,
0.143175
],
[
-0.52819385,
-0.56687696,
-0.09808786
],
[
0.18442234,
-0.23566634,
0.47308277
],
[
0.03954373,
-0.00815706,
-0.0971339
],
[
0.32580291,
-0.30575576,
-0.04919646
],
[
0.36610339,
-0.24081897,
-0.09025143
],
[
0.64389696,
-0.46764104,
-0.40677553
],
[
1.04387335,
0.00251448,
1.66040412
],
[
-0.10038008,
-0.353465,
-0.59004994
],
[
-0.23111653,
-0.61308618,
0.66654741
],
[
-0.36345847,
-0.41153626,
0.95885571
],
[
-1.30636469,
-0.85635371,
-0.56395407
],
[
-0.10554218,
1.14655825,
-0.51831379
],
[
-0.42262623,
-0.30740319,
-1.44926347
],
[
-0.47944888,
0.18572842,
-0.09607082
],
[
-0.5701903,
-0.37251266,
0.23051591
],
[
-0.47246297,
-0.17429419,
0.58854289
],
[
-0.48427391,
0.36530993,
-0.28533191
],
[
-0.51763063,
0.89068517,
-0.64568079
],
[
0.13504353,
-0.54027959,
0.55317579
],
[
-0.53718216,
0.37728554,
-0.4511546
],
[
0.76345676,
-0.161294,
0.2740012
],
[
-0.24504371,
0.95047943,
-0.53258969
],
[
0.09614103,
0.54839499,
-0.22307199
],
[
0.15258241,
-0.52618892,
-0.26278881
],
[
-0.51269694,
0.77432524,
-0.23405653
],
[
-1.5346754,
0.72209523,
0.19310406
],
[
0.13893654,
0.31168714,
0.33539892
],
[
-0.62612754,
0.1748576,
0.25146135
],
[
0.0189021,
-0.35075434,
0.40973218
],
[
0.56765349,
0.17964434,
-0.07404924
],
[
-0.59668181,
-0.35875099,
-0.79003889
],
[
0.11244267,
-0.10863424,
-0.05915342
],
[
-0.11658673,
0.35501779,
-0.21687634
],
[
-0.01176865,
0.50038366,
0.14162713
],
[
-1.02622175,
0.02229205,
0.5779976
],
[
0.45496949,
-0.86583789,
-0.82910938
],
[
0.05007806,
0.26418202,
0.90225625
],
[
0.22041022,
0.03423875,
0.32123023
],
[
0.0060111,
-0.3175215,
0.81632558
],
[
-0.20179451,
0.01538816,
-0.52383063
],
[
-0.26372007,
0.14885342,
0.30816648
],
[
1.11548896,
-0.72883608,
-0.62477557
]
] |
[
[
0.0429359121316171,
0.0024030839733995947,
0.00756549299411672
],
[
0.0024030839733995947,
0.039748897039953615,
0.003679777836888032
],
[
0.00756549299411672,
0.003679777836888032,
0.036069243895934903
]
] | true
| null | null | null | null | null | 2.223889
| 0.929814
| null |
CO_8033208820206354246995327
|
8033208820206354246995327501876509110764300256701513743641807083156162031205922081932634404142486723890369410664206795872470585872037143857316618569607151
|
12832090879813880080799370198294527516128304403785110959846460367820192229360018444198794600938590494198220912026302524454747205582965157903640543971509112
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05426878,
1.46526581,
8.29572363
],
[
1.09331948,
10.35374475,
6.19442554
],
[
2.05320086,
5.63839654,
3.97687991
],
[
2.05629133,
7.24947345,
0.82209025
],
[
11.12319791,
5.02955133,
10.14722947
],
[
9.21010224,
8.63467321,
4.64680012
],
[
7.87537371,
0.47941166,
8.2434135
],
[
5.66804813,
2.62643389,
6.75342151
],
[
9.8309808,
2.25849618,
0.03802435
],
[
9.80848473,
0.81810372,
5.07586359
],
[
1.35191467,
9.84944264,
9.60527053
],
[
5.83126618,
6.43819159,
4.46313609
],
[
4.59455797,
10.66619871,
6.0443696
],
[
5.88474914,
2.36429459,
10.56936594
],
[
5.20209632,
6.48443961,
9.79694161
],
[
10.84568644,
6.04996152,
6.89015005
],
[
7.1686678,
4.66709157,
1.35032547
],
[
4.21966188,
1.14958248,
3.10312883
],
[
8.4706468,
7.92956488,
8.28241084
],
[
10.18739352,
5.87057417,
2.10391114
],
[
2.44881236,
2.05159421,
6.01508429
],
[
4.60709662,
10.13934603,
0.18068153
],
[
1.11870073,
2.66122218,
3.01990603
],
[
9.39639111,
10.23241659,
11.32427852
],
[
2.91657361,
7.51690399,
6.65415119
],
[
2.26206805,
1.19353287,
0.22727714
],
[
2.68841061,
4.33898653,
8.65511568
],
[
3.46262422,
4.20367203,
0.50343348
],
[
7.14469912,
8.03014886,
0.52612759
],
[
7.5294918,
11.04822517,
2.3453092
],
[
3.42465583,
8.63743229,
3.4028137
],
[
8.29473297,
4.09581958,
4.755948
],
[
0.92642567,
5.28502875,
8.29548299
],
[
7.49531621,
7.64992505,
4.76873328
],
[
6.05420342,
0.4450838,
7.04093471
],
[
10.68556114,
10.22040647,
5.17144637
],
[
3.19974691,
8.91937973,
1.41135856
],
[
0.34736019,
4.66494123,
3.09355808
],
[
10.72983974,
1.95931729,
3.80894129
],
[
3.57696125,
6.26056213,
8.15953687
],
[
9.81954656,
7.80960374,
6.61798205
],
[
7.98684992,
9.94160106,
7.8978844
],
[
1.18862899,
6.54301407,
5.7496533
],
[
8.36169889,
8.66139361,
10.30314664
],
[
9.41123577,
1.1694288,
7.22243298
],
[
1.82922957,
8.90170302,
7.6480534
],
[
3.4569122,
6.21733174,
11.20932991
],
[
2.86787116,
0.09926873,
6.61704113
],
[
9.96192242,
4.32238715,
0.31735568
],
[
2.13222912,
3.71798924,
4.90332858
],
[
1.67229648,
4.16966129,
10.45475473
],
[
3.72004476,
2.24350458,
10.81120337
],
[
9.0028979,
0.54071269,
1.15858245
],
[
5.40056887,
3.67191615,
0.90606024
],
[
8.63984288,
9.26978133,
1.53784518
],
[
11.23388434,
10.01502074,
10.98100003
],
[
2.87070536,
5.16400829,
2.17981471
],
[
1.64973526,
8.1282374,
10.44790873
],
[
6.51761243,
4.25220511,
5.9245869
],
[
10.02600044,
7.38932837,
3.46398659
],
[
8.385217,
10.57117776,
4.01818858
],
[
0.97631399,
0.95988116,
10.04953067
],
[
3.0697539,
10.77141512,
10.27806641
],
[
9.96945386,
6.42195227,
8.75138911
],
[
9.85281352,
4.79706362,
5.87515573
],
[
8.30190106,
6.41882305,
1.43354091
],
[
6.1970387,
9.70844377,
1.5755872
],
[
6.58847175,
4.99848661,
3.37078314
],
[
5.21239579,
7.6734495,
3.11980491
],
[
2.29445153,
9.16402689,
5.01417668
],
[
9.1229661,
0.5342553,
9.95200805
],
[
6.45579454,
5.98235413,
11.29532914
],
[
4.55447448,
8.744203,
6.33816559
],
[
0.27105849,
10.71985274,
8.0900107
],
[
4.4720401,
4.46185415,
9.79640901
],
[
2.22298948,
1.15169703,
4.05080523
],
[
1.62714062,
2.61758494,
7.9046154
],
[
0.12982601,
6.40762084,
0.55492062
],
[
3.67743738,
0.06191611,
1.4741927
],
[
6.22644206,
1.08652061,
2.69565314
],
[
4.54673118,
1.69564079,
5.20496406
],
[
6.8484769,
6.89123519,
8.518149
],
[
5.8421626,
0.40635225,
10.71121441
],
[
3.7349924,
6.4181384,
4.96498943
],
[
0.52436936,
1.13253717,
6.2220037
],
[
1.81905064,
7.4262524,
2.95228436
],
[
8.93318037,
4.32911849,
2.84233299
],
[
10.49417318,
2.96584877,
9.5490056
],
[
2.99770328,
2.51142104,
1.88198789
],
[
7.69865005,
3.0042308,
0.23796363
],
[
0.42254241,
2.01246591,
1.05545351
],
[
4.35817641,
10.54509895,
3.99640344
],
[
8.27490297,
2.17821849,
4.7871651
],
[
5.40591948,
8.34027255,
10.75855981
],
[
6.6347013,
2.34334455,
8.62625014
],
[
3.86841407,
3.30582527,
7.27768607
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_250"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6333505664132572560601785
|
6333505664132572560601785368704268749522106659579292233087771936621795395996896754947990811466260603994999962849977164875383485532727536509379908990930109
| 2025-04-16T20:04:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.435564
|
[
[
1.03571138,
-0.13061661,
0.22287355
],
[
-0.83945233,
0.85199327,
1.24982314
],
[
-0.40794669,
-0.71919796,
0.7113051
],
[
1.183118,
0.73653604,
-0.77578655
],
[
0.49253021,
0.17985318,
-0.22506074
],
[
-0.36722261,
1.78872679,
0.3544007
],
[
0.17384714,
0.22085843,
-0.727253
],
[
0.07211983,
0.11269654,
-0.21491044
],
[
0.47059656,
-0.36134209,
-0.12797159
],
[
0.24854194,
-0.76820722,
-0.67919905
],
[
-0.83187424,
-0.37826709,
0.87978801
],
[
-0.64171553,
-0.51756522,
0.20636688
],
[
0.50790102,
-0.33223099,
0.50246904
],
[
0.26614516,
-0.31593508,
-0.1230157
],
[
1.53563042,
0.11210456,
0.40330209
],
[
0.97845446,
0.1546441,
-0.24670121
],
[
-0.22699354,
-0.7100998,
0.28931915
],
[
-0.5089247,
0.67066601,
-1.7356293
],
[
-0.82442674,
-0.7228268,
0.38209329
],
[
0.09932348,
-1.14972605,
-0.12149143
],
[
-1.06265558,
-0.9324614,
-1.69938688
],
[
-0.46167412,
0.47328599,
-0.48905843
],
[
0.36503271,
-0.06490682,
-0.10091664
],
[
0.51064902,
0.4173132,
0.22251785
],
[
-0.17229291,
1.07144557,
-0.18298666
],
[
0.09095271,
-0.96464812,
0.07059965
],
[
0.04266871,
0.26664343,
-0.71762802
],
[
1.39316808,
-0.16268527,
0.56533907
],
[
-0.37099587,
1.42705576,
0.25712666
],
[
-0.04314165,
-0.05463612,
-0.00192794
],
[
0.33708556,
0.10519083,
1.36717115
],
[
0.25984965,
-0.11307493,
-0.94507917
],
[
0.93333605,
-0.45053484,
0.38165908
],
[
-0.67313837,
-0.20711635,
-0.13221799
],
[
0.27474148,
-0.14244921,
0.36499301
],
[
0.09924759,
0.41110094,
0.26479587
],
[
-0.18766213,
-0.6393564,
-0.98727482
],
[
-0.21856921,
-0.04306362,
-0.72631564
],
[
0.5239993,
0.22983225,
0.07306952
],
[
-1.01916976,
0.29500996,
0.15442606
],
[
0.56977777,
-0.47506695,
0.32178019
],
[
0.11659092,
0.44721068,
-0.19948895
],
[
0.01204649,
-0.09202304,
0.36021789
],
[
-0.01318416,
-0.66048088,
-0.94563596
],
[
-1.23001103,
0.07497746,
0.43019208
],
[
0.17880003,
-0.6654891,
0.03197682
],
[
0.04979227,
0.70692314,
0.06806522
],
[
-0.71399175,
0.92148465,
0.03224789
],
[
-0.42610981,
0.17606092,
0.16590013
],
[
0.76555262,
-0.93563739,
0.15444738
],
[
-1.72346892,
-0.18590515,
0.6403794
],
[
-1.22632691,
-0.5821179,
0.13935455
],
[
0.42461015,
1.01580514,
-0.04855031
],
[
-0.24625362,
0.52452819,
0.28823396
],
[
-0.074364,
-0.5170312,
0.14362222
],
[
-0.12941866,
0.19935732,
-0.56867104
],
[
-0.29251093,
0.29480545,
0.27490861
],
[
0.22366661,
-0.37559187,
0.33239555
],
[
0.58693027,
0.24904299,
0.36357669
],
[
0.74169762,
0.67100484,
-0.20991489
],
[
0.74936828,
-0.05473401,
0.26747503
],
[
-0.17211199,
0.8327581,
-0.12736393
],
[
1.50345237,
0.43203888,
0.17760928
],
[
-0.78456948,
0.22455751,
-0.41904093
],
[
-1.16725541,
-0.68791489,
-0.45240011
],
[
0.48539468,
-0.45412132,
0.40779753
],
[
-0.17466135,
-0.17032841,
-0.08512746
],
[
-0.02543679,
0.1259601,
-0.39620845
],
[
-0.31780064,
0.22280095,
-0.33219195
],
[
0.77083344,
-0.77693486,
-1.42592395
],
[
0.38750076,
0.32473791,
0.02889218
],
[
-0.5775729,
0.13983213,
-0.30790267
],
[
-0.04734846,
-0.20241223,
0.06849312
],
[
-0.30910332,
-0.69522114,
-0.98783625
],
[
0.81092512,
0.44494166,
0.87053442
],
[
0.39303728,
0.38282824,
-0.12083979
],
[
-0.63414161,
-0.52804571,
0.0630976
],
[
-0.47707636,
-0.09319052,
-0.04429814
],
[
-0.3267433,
0.68969383,
0.7117682
],
[
0.91176181,
0.14829652,
-0.69327818
],
[
-0.25423048,
0.38441761,
1.02801528
],
[
1.33928905,
0.65499975,
0.2902011
],
[
0.55019953,
0.47877118,
-0.25279888
],
[
-0.07623914,
0.13720453,
-0.72718743
],
[
-0.72625449,
-0.15133426,
-0.04323322
],
[
-0.76523319,
-0.21443801,
0.23429352
],
[
-0.24278094,
-0.89578088,
0.91970412
],
[
-0.79093454,
0.06128654,
0.72919787
],
[
-0.18812389,
-0.30176862,
-0.3612676
],
[
0.08767237,
0.06604251,
0.14487484
],
[
0.03188864,
-0.08758801,
0.98217428
],
[
-0.45276583,
-0.51423155,
0.30627981
],
[
0.12242448,
0.36519255,
0.73172215
],
[
-0.50081364,
-0.99628615,
-0.48422063
],
[
-0.27346678,
0.14336852,
-0.15811114
],
[
0.6044476,
0.08915184,
-0.31616497
]
] |
[
[
0.047862737100551264,
-0.0012765461581749726,
-0.000060495171844165263
],
[
-0.0012765461581749726,
0.03544031934609541,
0.002305927493908417
],
[
-0.000060495171844165263,
0.002305927493908417,
0.03011652932864966
]
] | true
| null | null | null | null | null | 2.210574
| 0.924245
| null |
CO_7753395788783846794826424
|
7753395788783846794826424172166657499865272052429806548240414321450165045021135833605068236432360978176497776078411950972446502551721761497978188699001219
|
7463396409102218467243622496052499781235548830777505438257238925500678984779789816495086261924964355534051277834844782047446701968326535465019448379790176
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03618602,
1.50432432,
8.29617216
],
[
1.18255567,
10.31492824,
6.23396714
],
[
2.10351177,
5.69057536,
3.96688294
],
[
2.13821883,
7.2214745,
0.76092313
],
[
11.19920209,
5.06663522,
10.1315752
],
[
9.13859397,
8.40300054,
4.76602869
],
[
7.7434778,
0.3853152,
8.39996694
],
[
5.90644749,
2.49315407,
6.40227714
],
[
9.70192871,
2.3651647,
0.00189192
],
[
9.80797365,
0.75122436,
5.36390463
],
[
1.32880227,
9.89036713,
9.62421433
],
[
5.87840697,
6.3542156,
4.47593112
],
[
4.59388035,
10.56826052,
5.94831608
],
[
5.80489585,
2.4899094,
10.38922642
],
[
5.01570651,
6.4971329,
9.67331616
],
[
10.83823919,
6.14792679,
7.01704283
],
[
7.23347012,
4.79637637,
1.21310308
],
[
4.06129401,
1.11249859,
3.17263336
],
[
8.26576773,
7.90789462,
8.43680101
],
[
10.20616375,
5.88431227,
2.0828546
],
[
2.58327759,
2.24498025,
6.04962458
],
[
4.69764307,
10.20483491,
0.10781654
],
[
0.81330883,
2.7082882,
3.11919822
],
[
9.39486196,
10.23260999,
0.02641304
],
[
2.94880834,
7.48103769,
6.66264009
],
[
2.26386537,
1.29261829,
0.15259399
],
[
2.87800045,
4.28018253,
8.59259072
],
[
3.47340315,
4.20380085,
0.56149596
],
[
7.19212983,
7.98828288,
0.53880626
],
[
7.4628021,
10.97368805,
2.49003289
],
[
3.44108459,
8.84386714,
3.2356967
],
[
8.60669216,
3.85264266,
4.78605741
],
[
0.83437737,
5.27832788,
8.24245389
],
[
7.49594614,
7.37671722,
4.96048616
],
[
6.06586493,
0.4241145,
6.67415114
],
[
10.65519885,
10.11393656,
5.26039842
],
[
3.36507395,
8.95576322,
1.30856384
],
[
0.35053858,
4.77610746,
3.13796052
],
[
10.3505411,
2.17051032,
4.03330051
],
[
3.66032964,
6.22471079,
8.1203705
],
[
9.47198958,
7.79925488,
6.72315711
],
[
7.72961167,
9.75543104,
8.08275503
],
[
1.13596005,
6.6420987,
5.78498281
],
[
8.39850237,
8.6778559,
10.42383944
],
[
9.48628271,
0.98826859,
7.34744597
],
[
1.75769954,
8.92744286,
7.67315686
],
[
3.65689883,
6.18230564,
11.24525229
],
[
2.99499608,
0.10823075,
6.61472413
],
[
10.05387295,
4.31692982,
0.36363384
],
[
1.87479861,
3.79788761,
4.84870111
],
[
2.03020708,
4.33788824,
10.39414899
],
[
3.74871294,
2.3533533,
10.65861663
],
[
8.83396794,
0.49767308,
1.25999949
],
[
5.45671507,
3.66517405,
0.75076155
],
[
8.5861936,
9.28562537,
1.58963369
],
[
11.25942942,
9.84606802,
11.19267717
],
[
2.97997854,
5.22071293,
2.21520358
],
[
1.78613694,
8.08624498,
10.36447067
],
[
6.66977147,
4.21356318,
5.41006315
],
[
9.93382072,
7.04762662,
3.65662205
],
[
8.20197533,
10.34068178,
4.24094682
],
[
0.90655352,
0.84570183,
10.04372971
],
[
2.87781533,
10.72408784,
10.4364362
],
[
10.02574235,
6.36477667,
9.02803318
],
[
9.93056313,
4.74595363,
6.04185636
],
[
8.45646503,
6.55757379,
1.2026109
],
[
6.17329105,
9.74667613,
1.47619803
],
[
6.25431037,
5.37681862,
2.85975818
],
[
5.07456953,
7.86451275,
3.53972702
],
[
2.37849289,
9.17463418,
5.17098209
],
[
8.91857975,
0.46909168,
9.99520491
],
[
6.51604136,
6.10168591,
11.16523009
],
[
4.5545752,
8.74747951,
6.63629457
],
[
0.28100584,
10.8356164,
8.13772476
],
[
4.71343397,
4.36528785,
9.51012893
],
[
2.01591644,
1.27085434,
4.02373587
],
[
1.73294016,
2.72999233,
7.86236455
],
[
0.33969745,
6.27259117,
0.57406417
],
[
3.62045959,
0.21096225,
1.33800198
],
[
6.00374772,
0.9647949,
2.886506
],
[
4.521152,
1.92574601,
4.98130217
],
[
6.55639461,
6.88432032,
8.39338039
],
[
5.74024264,
0.44522723,
10.55778567
],
[
3.79267897,
6.17056482,
5.23630397
],
[
0.5368901,
1.15727751,
6.20344499
],
[
1.98189323,
7.49119565,
2.89329807
],
[
8.79663016,
4.50275666,
2.78058161
],
[
10.63724751,
3.04198245,
9.53060301
],
[
2.69896137,
2.64957076,
1.84453273
],
[
7.7299715,
3.01484104,
11.26900776
],
[
0.21304779,
2.08267514,
1.07570848
],
[
4.32070731,
10.6126557,
3.94998231
],
[
8.05439467,
1.97691287,
5.22163923
],
[
5.50811973,
8.51045669,
10.62200836
],
[
6.70202999,
2.22232851,
8.44975952
],
[
4.08840223,
3.15378008,
7.17845597
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_762"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6334162181853967938447383
|
6334162181853967938447383756072623472731792867106183043196647771085197684981057671432321314612231346667260878171859557505086945379629539618381351553763334
| 2025-04-17T17:45:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.620177
|
[
[
0.60604895,
-0.06534552,
-0.26517369
],
[
-1.26429446,
-0.74703103,
-1.5791517
],
[
0.30191356,
0.86180043,
-1.25615333
],
[
-0.0039909,
1.10801858,
0.95548382
],
[
0.83348536,
0.4397292,
-0.29061105
],
[
-0.16199187,
-0.11040509,
0.10912426
],
[
-0.34509845,
1.69132281,
1.06714555
],
[
0.16953745,
-0.56647757,
0.61727827
],
[
0.3204523,
0.23189645,
-0.56548281
],
[
1.37611044,
-0.74328207,
-2.72739798
],
[
1.51040937,
-0.34566917,
-0.32027858
],
[
-0.93299577,
-0.63045512,
0.4215861
],
[
-0.66010587,
-0.31078555,
0.3268924
],
[
-0.3694755,
-0.59377676,
-1.05210713
],
[
0.47420347,
1.41043853,
0.34873677
],
[
-0.89448337,
-0.6949726,
0.71575339
],
[
0.0148654,
0.70197115,
-1.25334201
],
[
-0.3148596,
0.77130948,
0.7701734
],
[
-1.85772354,
0.22870396,
0.46903468
],
[
0.35327322,
-0.25299926,
0.08480107
],
[
-0.26701027,
0.43326081,
0.28515111
],
[
0.40439773,
-0.55863601,
0.25406646
],
[
-0.40323865,
-0.07626466,
-0.13420796
],
[
-0.44058101,
-0.87007018,
1.31235847
],
[
-1.00488838,
0.52486669,
0.33422317
],
[
0.24401595,
0.99941288,
-0.79753688
],
[
0.2005044,
-0.25220805,
1.08472206
],
[
-1.7304022,
-0.32987405,
0.18633303
],
[
0.84066687,
0.79909522,
-0.0136924
],
[
0.51195214,
-1.2401719,
-0.29898845
],
[
-0.55463325,
-0.94707874,
-1.2421635
],
[
0.36449809,
0.08189903,
1.58395048
],
[
-0.49579643,
-0.09329154,
-0.06733208
],
[
0.54817337,
0.59293737,
-0.08211294
],
[
0.15188275,
0.15353325,
-0.16481514
],
[
0.93685412,
0.08444075,
0.59572115
],
[
0.01676345,
-0.5209346,
0.20395215
],
[
0.11463634,
1.13811801,
0.30265397
],
[
-0.77586624,
0.36478719,
0.8021504
],
[
0.42603573,
-0.1013618,
0.22997484
],
[
0.2652239,
-0.00735608,
-0.60511887
],
[
0.25463259,
-1.63842013,
0.17072023
],
[
0.12782472,
-0.13257402,
-0.40968691
],
[
-0.35961163,
-0.45319314,
-1.1466352
],
[
-0.48971779,
0.46953743,
1.94954462
],
[
0.45919331,
-0.51598059,
-0.11678475
],
[
0.26486983,
-0.31532385,
-0.31500969
],
[
0.22710808,
-0.28133738,
0.41058123
],
[
-0.00533437,
0.32720731,
0.87130493
],
[
0.18044974,
-0.69191238,
0.39802578
],
[
0.40989783,
0.18330357,
-0.0474975
],
[
0.33858838,
0.68919505,
-0.26187727
],
[
0.39773642,
0.46378145,
-0.40274066
],
[
0.81080255,
0.37777889,
0.31762908
],
[
-0.42364698,
-0.25136718,
-0.2356254
],
[
-0.7075745,
0.33750864,
0.55579594
],
[
0.32972601,
-0.51392437,
-0.03126523
],
[
-0.39450864,
-0.11961886,
-0.75119259
],
[
-0.44808436,
-0.73935382,
-0.37586994
],
[
0.11913581,
0.09576343,
0.50883028
],
[
-0.36303093,
0.04658946,
0.65286612
],
[
0.19969092,
-0.15488799,
0.08916112
],
[
-1.09289994,
0.76821067,
-0.36794172
],
[
0.33260859,
-0.50939036,
-0.18119693
],
[
0.37542477,
0.71563146,
-0.05395274
],
[
-0.43132579,
-0.26216043,
-0.13984384
],
[
-0.30170935,
-0.15874564,
-0.15416714
],
[
-0.56396602,
0.28055494,
0.55358857
],
[
0.648092,
0.21103646,
0.40364643
],
[
-0.0840394,
0.38679877,
0.10321898
],
[
-0.08601342,
0.13862804,
-0.74912428
],
[
-0.73686797,
-0.60304501,
-0.33200482
],
[
0.37496061,
0.3086838,
-0.05140509
],
[
-0.68035115,
0.28358208,
0.86866621
],
[
-0.26350306,
-1.06040189,
0.00224586
],
[
0.58139056,
-0.64496246,
1.37137359
],
[
-0.69040692,
0.12113789,
-0.05350584
],
[
0.37849108,
-0.2914511,
-0.01953666
],
[
0.29082613,
-1.54018652,
-0.42042856
],
[
-0.53258385,
0.33044709,
0.5863439
],
[
0.63187457,
0.15861225,
0.40909278
],
[
0.87905329,
0.09122467,
0.30567487
],
[
0.31445112,
-0.47080343,
0.44254101
],
[
0.17457085,
-0.48991379,
-0.79154893
],
[
0.21622192,
0.17062022,
-0.86565254
],
[
-0.02139435,
0.04156749,
-0.2502558
],
[
0.45149657,
-0.17367412,
-0.68599457
],
[
0.32053389,
-0.36783592,
-0.13421162
],
[
0.23449838,
1.00345953,
-0.27575662
],
[
0.15769794,
0.35327624,
0.5367226
],
[
-0.03846323,
-0.08682135,
-0.7188161
],
[
0.29082836,
0.22543539,
-0.85109751
],
[
0.18251889,
0.2205538,
-0.06952093
],
[
-0.01060976,
0.00979046,
0.43032378
],
[
-0.18046857,
0.27642568,
-0.7304283
],
[
-0.67106163,
0.72297241,
-0.2353635
]
] |
[
[
0.05978550200799435,
0.004453159568910369,
-0.002868686766696827
],
[
0.004453159568910369,
0.040676719010828304,
0.005423925712797419
],
[
-0.002868686766696827,
0.005423925712797419,
0.03470784558835575
]
] | true
| null | null | null | null | null | 3.144018
| 0.963884
| null |
CO_5624284636104310422943199
|
5624284636104310422943199877516814904856709284952369229182865943659489392593358697628213187290446594218186458730695864970562141317756040837612937689987268
|
4625099413656906904986371977743675982904466245135291122838637746492403390350539590135197784289164321989883784310845421088928552133874818980970871615148033
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26389904,
1.49635897,
8.41210735
],
[
1.18920101,
10.3871062,
6.47864727
],
[
2.00230002,
5.66357613,
4.11249305
],
[
2.21686495,
7.09434686,
0.8877331
],
[
11.06710122,
5.02204358,
10.18307288
],
[
9.22133901,
8.57213828,
4.68904734
],
[
7.60015297,
0.32944998,
8.34818557
],
[
5.97251498,
2.73161699,
6.39702873
],
[
9.57502845,
2.29973314,
0.06701078
],
[
9.62592238,
0.66382877,
5.46050367
],
[
1.32463719,
9.73266658,
9.73125593
],
[
5.91284336,
6.43573773,
4.3350622
],
[
4.68480646,
10.71114247,
6.01234911
],
[
5.78508036,
2.44922725,
10.38084923
],
[
5.16819536,
6.39388874,
9.69352105
],
[
10.89845757,
6.03464114,
6.87592387
],
[
7.21673093,
4.68075161,
1.2836181
],
[
4.16611162,
1.22031536,
2.97098197
],
[
8.50936418,
7.81632522,
8.43364811
],
[
10.15326733,
5.88866746,
2.06892718
],
[
2.5956967,
2.15600679,
5.88441775
],
[
4.65819504,
10.14622046,
0.03537018
],
[
0.78547484,
2.65898856,
3.08906218
],
[
9.44388651,
10.35573422,
11.21420955
],
[
3.10616062,
7.6032047,
6.65855986
],
[
2.17138484,
1.16826423,
0.29036994
],
[
2.71359654,
4.31395354,
8.50679362
],
[
3.55359734,
4.22992589,
0.49747345
],
[
7.19942561,
8.05058499,
0.57794556
],
[
7.53797254,
11.11344464,
2.39660295
],
[
3.3779578,
8.94376274,
3.36831273
],
[
8.65976295,
3.70209127,
4.66486022
],
[
0.86238776,
5.23071477,
8.23521057
],
[
7.44019126,
7.56098104,
4.71319435
],
[
6.13264799,
0.44407037,
6.85726014
],
[
10.5492408,
10.07944828,
5.41628613
],
[
3.32298999,
8.97840329,
1.32296121
],
[
0.13627875,
4.59611579,
3.07482059
],
[
10.38527512,
2.02513575,
4.07757934
],
[
3.52988493,
6.28360315,
8.17865821
],
[
9.53772669,
7.64337611,
6.6377119
],
[
8.0328905,
9.85214598,
8.02586912
],
[
1.15396826,
6.56370444,
5.82171083
],
[
8.50256554,
8.67407875,
10.46716364
],
[
9.28335538,
0.97488737,
7.32738881
],
[
1.78674885,
8.891156,
7.77534737
],
[
3.82099571,
6.25024635,
0.03090905
],
[
2.94115681,
0.19185258,
6.53746622
],
[
9.74086294,
4.36622956,
0.31213072
],
[
1.96471129,
3.79380898,
4.78718062
],
[
1.78960231,
4.32974093,
10.43495101
],
[
3.59704821,
2.19787277,
10.73021509
],
[
8.89689352,
0.66518922,
1.24947751
],
[
5.37977994,
3.5860974,
0.83275204
],
[
8.66958057,
9.47054631,
1.54319409
],
[
11.28065386,
9.86135272,
11.11334777
],
[
2.64252627,
5.26511638,
2.07418625
],
[
1.8569438,
8.02498451,
10.5415187
],
[
6.8633313,
4.44834593,
5.5357405
],
[
10.13269037,
7.36179394,
3.4678715
],
[
8.44649933,
10.57326229,
4.13099659
],
[
0.84438771,
1.00558626,
10.10383106
],
[
2.99809313,
10.62511141,
10.38702191
],
[
9.95415024,
6.42001582,
8.9593028
],
[
9.8931866,
4.54356604,
5.99871808
],
[
8.35962739,
6.63057179,
1.50341343
],
[
6.23235744,
9.82685117,
1.39581713
],
[
6.15602833,
5.31507642,
2.7762152
],
[
4.88712811,
7.76927439,
3.31845386
],
[
2.38015562,
9.09713484,
5.21600776
],
[
9.10593552,
0.66023401,
10.0249077
],
[
6.67033478,
6.12920765,
11.18394367
],
[
4.64549314,
8.85837146,
6.67457883
],
[
0.26194704,
10.73456292,
8.21160998
],
[
4.63459355,
4.43283588,
9.72172121
],
[
2.07399908,
1.33474643,
3.92744092
],
[
1.75665518,
2.62248588,
7.81625158
],
[
0.12920005,
6.32892498,
0.56613257
],
[
3.60440664,
0.21867586,
1.39425547
],
[
6.09543778,
1.13026571,
2.43046562
],
[
4.52979418,
1.90579501,
4.97704702
],
[
6.72732457,
6.94256656,
8.43163689
],
[
5.87055967,
0.42863227,
10.20325308
],
[
3.7666815,
6.29612333,
5.2192155
],
[
0.36045817,
1.05115519,
6.36812682
],
[
1.93128276,
7.4927512,
3.02160909
],
[
8.61676515,
4.38159459,
2.83108592
],
[
10.43396953,
3.10306947,
9.58794221
],
[
2.72231815,
2.51837659,
1.85754313
],
[
7.60584754,
2.87204746,
11.25377438
],
[
0.14226642,
1.99791605,
1.2944138
],
[
4.35617402,
10.68278936,
4.05872889
],
[
7.85752842,
1.9716631,
5.2849397
],
[
5.45259032,
8.43327865,
10.56285791
],
[
6.62836479,
2.42414067,
8.46642382
],
[
4.14581723,
3.2091578,
7.1237015
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_910"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6336209888924760107182344
|
6336209888924760107182344375727433109417479939514590347314974372861139704682065201001907654532449707960444205290895846742970453265195578104565862778366994
| 2025-04-16T21:22:14
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.752975
|
[
[
0.84575767,
0.43468753,
0.06372774
],
[
-0.73952614,
-0.16873192,
-0.42267741
],
[
1.0205374,
-0.44560891,
-0.78667998
],
[
0.12528498,
-0.52837108,
-1.22923035
],
[
0.19259452,
0.15504221,
-1.34120252
],
[
-0.72664386,
-0.01382702,
0.3128705
],
[
-0.12426378,
-0.4406038,
-0.229949
],
[
0.83585833,
0.07473139,
-1.04732206
],
[
0.62088913,
-0.60217108,
0.90492967
],
[
0.41404313,
0.1619157,
0.2624458
],
[
-0.6783818,
-0.60583775,
0.09001369
],
[
0.01390352,
-1.26918532,
0.39792706
],
[
1.08317115,
-0.09668791,
-1.50343011
],
[
-0.43757789,
-0.33497991,
-0.50284371
],
[
0.67434652,
0.66216659,
0.63592111
],
[
-1.64313933,
-0.50198554,
-0.038051
],
[
0.55886947,
1.19273657,
0.25610973
],
[
0.37443013,
0.08931392,
0.99612068
],
[
0.38923716,
-0.29927779,
0.32727579
],
[
0.29372651,
-0.27880419,
-0.05028822
],
[
-0.00811376,
0.81136738,
-1.16688955
],
[
-0.88448743,
0.68508495,
1.3895145
],
[
-0.87715874,
1.12886475,
-0.35526158
],
[
-0.10323398,
1.4253597,
0.41544589
],
[
-0.14220206,
-0.56009434,
-0.30907575
],
[
-1.08884036,
-0.31271508,
-0.19931385
],
[
-1.79213963,
-1.12925845,
0.4135466
],
[
0.02807587,
0.87786846,
0.3270613
],
[
-0.49497767,
0.31268406,
-0.34838652
],
[
-0.2262721,
-0.11168442,
0.1883473
],
[
-0.33430575,
0.51615136,
-0.18702501
],
[
-0.15544743,
0.37894899,
0.37714318
],
[
0.06981947,
0.47303681,
0.11919572
],
[
-0.0439914,
0.33574229,
-0.1579553
],
[
-0.42216714,
0.2232056,
-0.10097668
],
[
-0.14860935,
0.65087798,
-0.36153597
],
[
-0.19029688,
0.09706189,
-1.23183362
],
[
0.27044926,
-0.31694515,
0.53592293
],
[
0.68348098,
-0.56772802,
-0.02709572
],
[
0.82995635,
-0.17266202,
0.30049624
],
[
-0.1781151,
-0.12284868,
0.80524689
],
[
0.23541067,
-0.72650162,
0.07518188
],
[
0.21035817,
0.55973809,
0.38645783
],
[
0.30050933,
-0.65355908,
-1.36651513
],
[
-0.49708947,
-0.22902297,
-0.89307004
],
[
-0.67887758,
0.29869607,
-0.66952289
],
[
0.00813654,
-0.43527315,
0.25982756
],
[
-0.08100871,
-1.17606737,
0.76118306
],
[
0.90704057,
0.38393088,
0.06850327
],
[
-0.08032262,
0.0885142,
0.18180033
],
[
0.90480428,
0.73295601,
0.58750479
],
[
0.96697666,
0.2718773,
0.4349916
],
[
-0.07117967,
-0.32851814,
-0.02428442
],
[
-1.23183493,
-0.96849484,
-0.15752517
],
[
0.67455203,
0.87799326,
0.12840953
],
[
-0.18618369,
0.30549188,
0.1024826
],
[
-0.57208957,
0.92785653,
-0.21416424
],
[
0.24896266,
0.40664184,
-0.68278421
],
[
-0.46977004,
0.09916114,
0.4153927
],
[
0.5926257,
0.22452983,
0.31888427
],
[
1.0228704,
0.37385417,
0.41097857
],
[
0.11084184,
-0.13657099,
0.6876592
],
[
0.5390049,
0.10317319,
-0.06751278
],
[
-0.49892793,
-0.18610632,
0.25571278
],
[
0.19305428,
0.83356198,
0.18384965
],
[
-0.41716105,
-0.98515203,
-0.07068883
],
[
0.87362924,
0.07935215,
0.41191066
],
[
0.40078028,
-0.42248626,
-0.22594346
],
[
0.10092783,
1.92791471,
-0.44890003
],
[
-0.23825341,
0.15379067,
1.11155554
],
[
0.33489363,
-0.91444124,
-1.10269854
],
[
0.27117776,
-0.66320045,
-0.1434645
],
[
-0.06728213,
-0.17424453,
0.21633147
],
[
0.51521835,
-0.10439536,
-0.15240083
],
[
0.50940852,
-0.33516539,
-0.25010259
],
[
0.43329453,
0.15993015,
-0.05818852
],
[
0.29455523,
-0.2207437,
0.04005158
],
[
0.08381091,
-0.00705881,
-0.30524674
],
[
0.37660075,
-0.08265756,
-0.40968987
],
[
-1.15316655,
0.50672074,
0.10822782
],
[
-0.17389367,
0.45181717,
-0.08306913
],
[
-0.25318865,
0.13716576,
0.39981676
],
[
-0.34902919,
-0.27852257,
1.45869143
],
[
-0.16984366,
-0.4363434,
1.01732994
],
[
-0.91674385,
-0.23391902,
-0.17238062
],
[
-0.01593345,
-0.57021531,
0.06230938
],
[
-0.47549165,
0.55501195,
-0.43528504
],
[
-0.80448667,
-0.32703313,
-0.01961979
],
[
0.0844315,
-0.54311965,
0.07193223
],
[
-1.02303563,
-0.86341031,
-0.52845645
],
[
0.57749778,
0.26187509,
0.21054288
],
[
0.54714921,
-0.30298554,
0.65932869
],
[
-0.28189116,
-1.17578587,
0.61487723
],
[
0.41036144,
-0.563844,
-0.95991769
],
[
-0.17815377,
1.93105565,
-0.1163119
],
[
0.19722293,
-0.33675182,
0.2646953
]
] |
[
[
0.03500759431378666,
-0.0028585814388635477,
-0.0019401285848547067
],
[
-0.0028585814388635477,
0.027329245160334827,
0.0035860817499203898
],
[
-0.0019401285848547067,
0.0035860817499203898,
0.027092795692104012
]
] | true
| null | null | null | null | null | 2.158242
| 0.941557
| null |
CO_1096723758989716005374137
|
10967237589897160053741374921064591158059657687820036456058696783640049954782170622096676582709768912320911701874878292792562512682416621225692919162510427
|
390382808734431315975060192332525060786271082806085093731734932117951296692202543232403853507193363954880866266158048886094433741059856626239529464856804
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16036643,
1.452263,
8.50291902
],
[
1.00570285,
10.39306577,
6.49980407
],
[
1.80986057,
5.62426587,
4.10748799
],
[
2.31650699,
7.06271883,
1.24130981
],
[
11.32301131,
5.06246923,
10.33227197
],
[
9.29823505,
8.50593994,
4.68113467
],
[
7.59980028,
0.56000329,
8.18263069
],
[
5.76767918,
2.67418829,
6.28844348
],
[
9.64562118,
2.43257326,
0.02891721
],
[
9.5857879,
0.7172476,
5.33066531
],
[
1.42942749,
9.99479228,
9.79523368
],
[
6.10991887,
6.37978334,
4.45996982
],
[
4.44813497,
10.86426249,
6.04041864
],
[
6.11686887,
2.7235576,
10.17624909
],
[
5.15343431,
6.5023181,
9.53149215
],
[
10.969461,
5.9934001,
7.09930365
],
[
7.24994793,
4.8873717,
1.19018397
],
[
3.88688328,
0.92474527,
2.96487942
],
[
8.44204976,
8.03276814,
8.2497917
],
[
10.15778838,
5.91023394,
2.01000932
],
[
2.33283152,
2.15216619,
6.06854391
],
[
4.14797822,
9.50424934,
0.22789483
],
[
0.79294554,
2.55984558,
3.08031044
],
[
9.36068161,
10.28343356,
11.13880833
],
[
2.8744909,
7.74850438,
6.74599816
],
[
2.69143549,
1.22144888,
11.23600591
],
[
2.9214102,
4.39516252,
8.48976904
],
[
3.57798658,
4.21126691,
0.45850886
],
[
7.13012648,
8.0837825,
0.46681694
],
[
7.40573946,
10.92145486,
2.26619699
],
[
3.62785224,
8.45062193,
3.86284016
],
[
8.76919384,
3.75675387,
4.71614796
],
[
1.01222346,
5.29091366,
8.45334295
],
[
7.85711342,
7.13634324,
4.9621788
],
[
6.09959855,
0.4077825,
6.77848543
],
[
10.56429268,
10.13718299,
5.47592466
],
[
3.86095299,
8.29369099,
1.91499982
],
[
0.24335536,
4.77151288,
3.0246053
],
[
10.30115728,
2.26293181,
4.22104318
],
[
3.53479459,
6.34033973,
8.06533958
],
[
9.85873038,
7.71703666,
6.55830092
],
[
8.03964246,
9.95277687,
7.83338062
],
[
1.2421337,
6.34872077,
5.9154742
],
[
8.22726878,
8.830732,
10.27833957
],
[
9.41030776,
1.21644451,
7.38513553
],
[
2.03142886,
8.92441809,
8.11721329
],
[
3.55943784,
6.18890215,
11.09145851
],
[
2.78506675,
0.26584497,
6.73923499
],
[
9.80829688,
4.57914389,
0.3200971
],
[
1.93929842,
3.61937184,
4.65910889
],
[
1.95291575,
3.90735034,
10.42481786
],
[
4.11209527,
2.18816153,
10.4213551
],
[
8.69420717,
0.61827706,
1.12326461
],
[
5.58358757,
3.88706172,
0.66623834
],
[
8.47238022,
9.31307155,
1.39714858
],
[
11.1316442,
9.63324127,
10.92387689
],
[
2.93502684,
5.14195691,
2.14990685
],
[
2.23604588,
8.63596534,
11.26226826
],
[
6.7301445,
4.23497173,
5.29780746
],
[
10.11044921,
7.42537583,
3.3216667
],
[
8.25380383,
10.38122764,
4.06894203
],
[
1.15514416,
0.80787177,
9.97208412
],
[
3.26053595,
10.7901278,
10.21915048
],
[
10.13707694,
6.49873739,
8.93394081
],
[
9.95094024,
4.53132209,
6.12777855
],
[
8.41667044,
6.74295459,
1.29809137
],
[
5.98836751,
9.76922522,
1.12638613
],
[
6.16123856,
5.68210912,
2.67396147
],
[
5.55157887,
8.08169401,
3.94017216
],
[
2.05461297,
9.03986294,
5.3017583
],
[
9.5894368,
0.83986847,
10.06418103
],
[
6.51883794,
6.217409,
11.05955155
],
[
4.4578121,
8.91824462,
6.41297904
],
[
0.0689623,
10.65708488,
8.27576447
],
[
4.73084149,
4.47020833,
9.53563798
],
[
1.87342785,
1.13714785,
3.92789977
],
[
1.57686891,
2.81583555,
7.80929184
],
[
0.42275586,
6.30166892,
0.64108628
],
[
3.26091039,
11.22180941,
1.38802387
],
[
5.89724031,
0.81697507,
2.62110175
],
[
4.40546108,
1.58207711,
5.10893115
],
[
6.79468997,
7.00545463,
8.26705488
],
[
6.76337611,
0.84470426,
9.90445078
],
[
3.70114877,
6.57386342,
4.80170534
],
[
0.4675273,
1.08121,
6.33631378
],
[
1.78032975,
7.45553023,
3.14806976
],
[
8.78015733,
4.4161001,
2.82300036
],
[
10.80293914,
3.14015381,
9.73783659
],
[
2.79729394,
2.49210597,
1.63184182
],
[
7.81848985,
3.2941377,
11.18950592
],
[
11.10543884,
2.11829253,
1.39404848
],
[
3.94102777,
10.5309114,
4.041031
],
[
7.96363601,
1.99792319,
5.18483824
],
[
5.2457637,
8.32800129,
10.46915708
],
[
6.61874974,
2.4729392,
8.10986664
],
[
3.95719187,
3.46631029,
6.89643523
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1504"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180468397048523733727450
|
11804683970485237337274506665047430392327435028977412001944451585939231860726606126849881320086342796903176582682167671345892738233987409680268730351243162
| 2025-04-16T17:24:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.960621
|
[
[
0.16717628,
0.0179194,
0.26339924
],
[
0.29589904,
-1.65243941,
-0.47071675
],
[
-0.38109182,
1.02407243,
-1.1496109
],
[
0.23967992,
0.00196395,
-1.62667261
],
[
0.27012765,
0.83492001,
0.14228218
],
[
-0.02947627,
-0.02278598,
-0.33184461
],
[
0.34537655,
-0.86333708,
-0.04220148
],
[
0.42333835,
0.2710188,
-1.2222113
],
[
0.9854891,
-0.84712876,
1.16628962
],
[
1.46490266,
-0.19447339,
-0.36823514
],
[
-0.03095709,
0.15485769,
0.54119096
],
[
0.55343118,
1.57222838,
-0.13337755
],
[
-1.02159619,
-1.13291172,
-0.55632122
],
[
-0.32385286,
-0.30196682,
0.75208711
],
[
0.29033609,
2.63295719,
0.33880589
],
[
-0.18291377,
0.60105836,
-0.73170348
],
[
0.12438217,
0.50919154,
-0.20088991
],
[
-0.04629409,
0.3313257,
-0.79275272
],
[
-1.5514515,
0.25295675,
0.22201359
],
[
0.03411068,
0.53034955,
0.1460721
],
[
0.56885238,
-1.34500905,
0.54029255
],
[
-0.61939623,
-0.43670035,
0.06158782
],
[
0.24842196,
-0.87152293,
-1.16977336
],
[
0.54520067,
-0.47275974,
0.88384089
],
[
-0.41984826,
1.06540632,
-0.04119775
],
[
-0.61669654,
-0.52723039,
0.47026912
],
[
0.01396375,
0.1092462,
-0.04207595
],
[
-0.11656174,
-0.96215744,
1.03438202
],
[
0.63986171,
-0.42164669,
-0.24068842
],
[
1.10605777,
0.63898458,
-0.2184131
],
[
0.56586758,
0.77656765,
0.46588912
],
[
0.24538949,
0.29167078,
1.01741634
],
[
-0.91341063,
0.24277034,
0.57979743
],
[
0.02490146,
-0.51037333,
0.0370458
],
[
0.65185639,
1.19331868,
0.37160432
],
[
-0.38090727,
0.76120417,
0.02240612
],
[
-0.75117819,
-0.83128538,
-0.04297741
],
[
0.2939661,
0.0706761,
0.00616045
],
[
-0.31051603,
0.25285278,
0.90389407
],
[
0.09825151,
-0.72249404,
-0.04613698
],
[
-0.21377291,
0.43193861,
-0.64895102
],
[
-0.03561281,
0.84110679,
-0.54696957
],
[
0.08239594,
-0.45741053,
-0.27649708
],
[
-0.21561883,
-0.09368302,
1.18165742
],
[
-0.00219795,
0.0832864,
-0.64065622
],
[
-0.24051787,
-0.11446021,
0.67542302
],
[
0.07488312,
-0.26095455,
0.32938792
],
[
0.23421626,
0.21725795,
0.32581124
],
[
0.24366858,
-0.37085446,
-0.23221461
],
[
-0.44837383,
-0.00144158,
-0.12685352
],
[
-0.18266008,
-0.2955473,
0.35383411
],
[
0.80457534,
0.19074575,
-0.70206661
],
[
-0.14047402,
0.24912066,
-0.44614721
],
[
-0.27766252,
-0.26093366,
-0.41279138
],
[
-0.12432749,
-0.23780507,
-0.55940944
],
[
0.23000774,
-0.29917256,
-0.62404258
],
[
-0.33529263,
1.02691862,
0.05089711
],
[
-0.24383161,
0.58009053,
-0.26727946
],
[
-1.2627702,
-0.36067421,
0.17940694
],
[
-0.05536123,
-0.25318163,
-0.53840233
],
[
-0.10288405,
-0.25029942,
-0.02768428
],
[
0.10740383,
0.40220388,
-0.21553714
],
[
-0.06794456,
-0.2872781,
0.10206793
],
[
0.46264046,
-0.48688593,
0.93303572
],
[
0.31224321,
-0.43490065,
0.1009818
],
[
0.10044706,
0.1483088,
0.3612522
],
[
-0.3928283,
-1.38430926,
-0.25445441
],
[
0.3055105,
-0.4609343,
0.51259677
],
[
0.29912575,
-0.83674178,
0.11533189
],
[
-0.0845046,
0.10660139,
0.27843166
],
[
-0.36203772,
0.5265284,
0.16300376
],
[
0.06742042,
-0.16982623,
-0.3242966
],
[
-0.13859652,
0.77809202,
0.18920505
],
[
-1.02722284,
0.86550402,
-0.2649446
],
[
-0.47619791,
-1.38590535,
0.31937949
],
[
-0.70080983,
0.08464926,
-0.44715472
],
[
-0.55280617,
-0.84900577,
0.21334253
],
[
0.23201177,
-0.19429691,
0.28803542
],
[
-0.22158819,
0.01010156,
-0.93339674
],
[
-0.15962496,
0.3982888,
0.70259221
],
[
0.81366198,
0.17041991,
0.357666
],
[
0.58090086,
-0.32666206,
0.3474553
],
[
0.10650266,
1.25393375,
-0.33620714
],
[
0.21467912,
-0.67630333,
-0.38575222
],
[
-0.64644948,
0.37472794,
0.24563825
],
[
0.09637951,
-0.14382925,
-0.488183
],
[
-0.3969035,
0.44291196,
-0.77043316
],
[
-0.12976184,
-0.43679399,
-0.24134931
],
[
0.0408488,
0.0921627,
0.28203441
],
[
-0.63158142,
-0.55356864,
-0.44137809
],
[
-0.15538232,
-0.03518601,
0.45068251
],
[
0.53484714,
0.28693322,
0.87043619
],
[
0.03511179,
-0.26438024,
0.17301097
],
[
0.31527798,
0.68022079,
-0.04694629
],
[
0.33975029,
-0.38688444,
0.32549568
],
[
1.00667836,
0.25705836,
0.2044037
]
] |
[
[
0.04388860520564151,
0.003225727590145098,
-0.002249066946315037
],
[
0.003225727590145098,
0.03619481070760111,
0.005214719720369048
],
[
-0.002249066946315037,
0.005214719720369048,
0.028447111459685585
]
] | true
| null | null | null | null | null | 2.670496
| 0.892979
| null |
CO_1389005970875145690605767
|
1389005970875145690605767575208700045243007185289654098481273324605356859790006312586772442142337833204883873160831931700079458947488018444947669448891267
|
1039641766975299930440002973961184383742416213082901329224482926370838760482884211049196389969206553902749177554083377206962220393527834625128643929060349
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32001793,
1.43076472,
8.32717344
],
[
1.16232766,
10.35718577,
6.39023859
],
[
1.98163322,
5.59866347,
4.16304551
],
[
2.20400874,
7.1779603,
0.98566144
],
[
11.21950317,
5.03885595,
10.20852019
],
[
9.23494512,
8.4399351,
4.88158162
],
[
7.76915271,
0.39273946,
8.23947116
],
[
5.64971352,
2.60150389,
6.62918913
],
[
9.59418377,
2.45019275,
11.21814816
],
[
9.74739681,
0.58015414,
5.11188556
],
[
1.41833745,
9.76648631,
9.72719021
],
[
5.74137627,
6.51728602,
4.44163622
],
[
4.65259632,
10.65781801,
5.916622
],
[
5.83456466,
2.50991546,
10.3764792
],
[
5.23224607,
6.32468184,
9.68803619
],
[
10.87961664,
5.90849372,
6.98751361
],
[
7.19956576,
4.77818134,
1.31901762
],
[
4.12497923,
1.14460767,
3.09277634
],
[
8.53336901,
7.75628982,
8.49604176
],
[
10.17802897,
5.7959616,
2.12004578
],
[
2.40782771,
2.14210362,
5.92723189
],
[
4.74479609,
10.26008369,
0.07689264
],
[
0.89099284,
2.66012684,
2.97144353
],
[
9.30698339,
10.39089356,
11.06984365
],
[
3.04162047,
7.5575687,
6.68898707
],
[
2.30110571,
1.3034294,
0.12596727
],
[
2.75228923,
4.32665726,
8.58082657
],
[
3.53405692,
4.32579689,
0.5388262
],
[
7.1812308,
8.1268033,
0.62116949
],
[
7.57253005,
11.11622785,
2.40019125
],
[
3.31117746,
8.77110649,
3.37514309
],
[
8.38266671,
3.89793288,
4.71093478
],
[
1.01439363,
5.26061413,
8.23440787
],
[
7.39351272,
7.6125075,
4.89901564
],
[
6.17214518,
0.21579475,
6.82164252
],
[
10.7127047,
9.90861598,
5.42706914
],
[
3.33950281,
8.94702191,
1.38445654
],
[
0.22126251,
4.62797007,
3.1938237
],
[
10.7900486,
1.45143277,
3.63123071
],
[
3.59849227,
6.33766449,
8.22713735
],
[
9.68413554,
7.5842942,
6.74953514
],
[
8.15748339,
9.78556822,
8.3089221
],
[
1.18199213,
6.53623538,
5.89788167
],
[
8.49041052,
8.50400711,
10.40118725
],
[
9.3706046,
0.96939039,
7.22354826
],
[
2.04301956,
8.94469606,
7.76763138
],
[
3.71017763,
6.25566629,
11.22859831
],
[
2.97113605,
0.10919739,
6.59166407
],
[
9.86380862,
4.4614149,
0.37040959
],
[
2.10057107,
3.74884301,
4.81365008
],
[
1.9046922,
4.4092336,
10.44273691
],
[
3.66771243,
2.44137813,
10.62873868
],
[
8.88769902,
0.69759479,
1.09415888
],
[
5.44660016,
3.74046492,
0.82601027
],
[
8.60956771,
9.48121036,
1.47568492
],
[
11.16430854,
10.08348998,
11.09139767
],
[
2.8323529,
5.15519504,
2.20276113
],
[
1.71430928,
8.01475053,
10.58463466
],
[
6.6755662,
4.15086737,
5.72499612
],
[
10.09510118,
7.19300799,
3.69923011
],
[
8.48128547,
10.54416075,
4.19577103
],
[
0.96016428,
0.96280599,
9.96971013
],
[
3.01308473,
10.80403097,
10.35982057
],
[
9.97479676,
6.23303415,
8.86783639
],
[
9.73605479,
4.70571299,
5.92288135
],
[
8.36888171,
6.57410587,
1.45172428
],
[
6.2375628,
10.01607428,
1.42300454
],
[
6.15865554,
5.39941835,
2.92352225
],
[
5.0800706,
7.9783676,
3.34199543
],
[
2.30437429,
9.09707864,
5.16483694
],
[
9.19619103,
0.75511866,
9.81023072
],
[
6.51148982,
6.14870547,
11.30304955
],
[
4.69941898,
8.67413732,
6.32868865
],
[
0.32429719,
10.63227146,
8.20654567
],
[
4.94842586,
4.40731664,
9.4850666
],
[
2.24239507,
1.34999635,
4.01371421
],
[
1.53472196,
2.80295577,
7.76583791
],
[
0.23567642,
6.28899727,
0.64545427
],
[
3.63158057,
0.20963612,
1.39782994
],
[
6.10103197,
1.10013409,
2.5743669
],
[
4.51392805,
1.69088226,
5.16308698
],
[
6.73620785,
6.98581553,
8.43942947
],
[
5.89484411,
0.40014049,
10.48972928
],
[
3.72455086,
6.35561321,
5.08038896
],
[
0.55149332,
1.01941149,
6.20416385
],
[
1.81889214,
7.40885327,
3.04014786
],
[
8.77086937,
4.2759182,
2.81146948
],
[
10.58232241,
3.1735898,
9.5560706
],
[
2.77784224,
2.58063123,
1.77859837
],
[
7.68800593,
3.13737138,
11.22976253
],
[
0.33369301,
2.21419979,
0.97895083
],
[
4.21305913,
10.59871004,
3.88503917
],
[
8.32336875,
1.99841228,
4.87585487
],
[
5.45203483,
8.42344415,
10.75088325
],
[
6.53791646,
2.3064255,
8.43410639
],
[
3.85000536,
3.2435866,
7.11748338
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_491"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180768295497632773470787
|
11807682954976327734707871566782711805518533160897342275840223417353845893884611890100076374390537764606352684738691652945074723529837797251167053345910558
| 2025-04-16T15:43:39
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.489687
|
[
[
-0.91914684,
1.25021918,
-0.96574783
],
[
-1.21296771,
0.69477626,
0.15158507
],
[
-0.2375426,
-0.24064114,
-1.5744015
],
[
-1.40617318,
0.03954713,
-1.48727241
],
[
0.19071248,
0.80165649,
0.19917338
],
[
0.66127247,
0.06757634,
-2.16998645
],
[
0.41332636,
1.04143086,
-0.16919767
],
[
1.15528483,
-0.59717906,
-0.32865012
],
[
0.36112593,
-1.65360415,
0.34232716
],
[
1.87021717,
-0.30199504,
0.19013221
],
[
-0.84993413,
-0.14576286,
-0.729995
],
[
1.17411745,
-0.43075216,
0.00326703
],
[
0.31828174,
1.4199044,
1.68687296
],
[
-0.41477492,
0.65075578,
-0.36772633
],
[
0.21193016,
0.601386,
0.03761813
],
[
-0.092866,
0.58042237,
0.38420871
],
[
-0.34301481,
-0.00766686,
0.03489047
],
[
-0.4234013,
0.50327915,
-0.26312735
],
[
-0.4282289,
1.01634923,
0.53005587
],
[
0.37034549,
0.61729826,
0.03109754
],
[
-0.27445688,
-0.66383587,
0.23962925
],
[
1.11551267,
-0.36094797,
-0.32315703
],
[
-0.55241665,
-0.74242299,
-1.05149252
],
[
-0.25150556,
-0.47456886,
0.80454981
],
[
-0.12232179,
0.52477523,
0.46243486
],
[
0.59386897,
1.29337597,
0.59649389
],
[
-0.1998486,
-0.56559668,
0.66893719
],
[
-0.30688282,
-1.73999798,
0.7028566
],
[
-1.14195571,
-0.51688183,
0.31350184
],
[
0.04026947,
-0.79248536,
-0.60159126
],
[
0.70124348,
0.6070524,
-0.04734911
],
[
-0.62384869,
0.38013903,
0.9639579
],
[
0.84535451,
-0.13014146,
-0.93397295
],
[
-0.74900049,
-0.49187206,
0.30445704
],
[
-0.79064732,
-0.07146668,
-0.50535929
],
[
0.21451851,
-0.84302737,
0.24339892
],
[
0.19913528,
-0.32328903,
0.64421201
],
[
0.45430624,
-0.39187178,
0.39408241
],
[
-0.36668921,
1.07895948,
0.30516131
],
[
-0.01363482,
-0.26699376,
-0.36823196
],
[
-0.42580037,
-0.47843497,
0.59143739
],
[
0.15354659,
-1.31076983,
-0.26050234
],
[
0.29440295,
-0.06076925,
0.60089274
],
[
0.90671624,
-0.06060939,
-1.23911687
],
[
0.14363999,
0.13304023,
0.49194673
],
[
-0.90933977,
-0.21672715,
-0.70100215
],
[
0.72149428,
0.31111902,
-0.18400151
],
[
-0.13785909,
-0.66579659,
-0.54832529
],
[
-0.05313912,
0.12833362,
0.58594829
],
[
-0.20620734,
-0.22552161,
0.18017844
],
[
0.57212124,
-0.33866807,
-0.3001969
],
[
-1.51505434,
-0.51221176,
0.29346475
],
[
0.05671922,
0.09239708,
-0.76229428
],
[
0.09779467,
-0.05978628,
0.35962899
],
[
0.59084239,
1.1247498,
0.31462083
],
[
-0.16182977,
0.28482161,
-0.06666731
],
[
0.36534506,
0.75931788,
-1.05816972
],
[
0.39561806,
-0.51241893,
0.04947119
],
[
0.18915104,
0.20614787,
-0.2668665
],
[
-0.11483906,
1.23394222,
0.73506741
],
[
-0.43103241,
-0.55740495,
-0.27909372
],
[
0.22696989,
-0.23074294,
-0.28095926
],
[
0.36240067,
0.86355747,
0.35604116
],
[
-0.47694377,
0.09444871,
0.34713279
],
[
0.25669039,
-0.30600949,
-0.11769747
],
[
-0.46887577,
-0.41371954,
-0.05400181
],
[
-0.07810297,
0.56979702,
0.47216758
],
[
0.49246772,
-0.04225996,
0.25717144
],
[
-0.61467283,
0.70866401,
-0.62997444
],
[
0.79711744,
-0.62389278,
0.01690953
],
[
0.08852586,
0.22883725,
0.04033254
],
[
0.54610602,
0.05306506,
-0.07748822
],
[
-0.57756175,
-0.83827219,
0.02060302
],
[
-0.09137479,
-1.53723416,
0.03675
],
[
-0.72564734,
1.86466625,
0.0751098
],
[
0.94559248,
-0.64091046,
0.66491099
],
[
0.29622996,
0.00564793,
0.19204378
],
[
0.06177819,
-0.563458,
0.27705663
],
[
-0.43101153,
0.54309952,
0.76941979
],
[
0.74605916,
0.13393965,
0.4537546
],
[
-0.17627861,
0.06579768,
-0.26699354
],
[
-0.02691357,
-0.21652171,
0.73511879
],
[
-0.27889066,
-1.80254902,
0.46419273
],
[
-0.32882768,
0.38713231,
0.95531799
],
[
1.22807151,
0.29622354,
0.01380653
],
[
-0.00403388,
0.4378896,
0.09814157
],
[
-0.46289681,
0.08809633,
-0.57709675
],
[
-0.14615983,
-0.15846255,
0.50830469
],
[
0.14186174,
-1.06446985,
0.25912745
],
[
0.63577701,
0.48664732,
0.88013804
],
[
-0.18896307,
0.19131494,
0.38795872
],
[
-0.25069301,
-0.14166175,
-1.40432497
],
[
-0.53093374,
0.67026372,
-0.5510025
],
[
-0.21762319,
-0.46935421,
-0.62329445
],
[
0.48934218,
-0.17931274,
-0.37133663
],
[
-0.79050301,
0.64386744,
-0.18557669
]
] |
[
[
0.040357547339390065,
0.0021086313182582177,
-0.00013485103152492589
],
[
0.0021086313182582177,
0.028440434967305698,
0.008720945261966965
],
[
-0.00013485103152492589,
0.008720945261966965,
0.026358415147084892
]
] | true
| null | null | null | null | null | 2.269513
| 1.002735
| null |
CO_4999969529586604152576147
|
4999969529586604152576147606743857522341187865076969820419030232298723087129446134747363774253110180094120779405353437499386352428478625922975062243677746
|
1970950184083984040142445975052648909368314051831583841642677673769346721455011128480371807068156492281283837302528377811430008148844062156894148667035409
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31462631,
1.39896052,
8.34937573
],
[
1.20888996,
10.33585551,
6.40350674
],
[
1.97575431,
5.6273951,
4.16436211
],
[
2.24256411,
7.17240588,
0.96629912
],
[
11.2059306,
5.04212068,
10.19243608
],
[
9.26723389,
8.4343008,
4.92046826
],
[
7.75513772,
0.36826763,
8.23593826
],
[
5.66154576,
2.59767065,
6.63880803
],
[
9.6027957,
2.48451007,
11.2167059
],
[
9.78326186,
0.5968343,
5.08766174
],
[
1.4403408,
9.77602341,
9.74874253
],
[
5.77309256,
6.56459891,
4.44476771
],
[
4.65470792,
10.66134637,
5.92045603
],
[
5.82778415,
2.48761732,
10.40173367
],
[
5.20609373,
6.35831667,
9.71233921
],
[
10.84762346,
5.93568136,
6.94509769
],
[
7.22412505,
4.7846334,
1.29367205
],
[
4.09251305,
1.14484582,
3.06014724
],
[
8.46839165,
7.73259384,
8.49083062
],
[
10.1779807,
5.77101744,
2.10464608
],
[
2.4331991,
2.13001182,
5.94628933
],
[
4.71188964,
10.25848793,
0.10239308
],
[
0.9029752,
2.66935193,
2.94739305
],
[
9.33109177,
10.3888113,
11.07094194
],
[
3.04711814,
7.59412123,
6.655023
],
[
2.27193892,
1.26309597,
0.10411676
],
[
2.7291834,
4.33751584,
8.5777353
],
[
3.53901791,
4.31309737,
0.58558779
],
[
7.23655244,
8.11104843,
0.63396724
],
[
7.58658345,
11.11366182,
2.39443742
],
[
3.3055588,
8.77431774,
3.36862168
],
[
8.36058768,
3.90531612,
4.70817026
],
[
0.83431347,
5.27499348,
8.36539459
],
[
7.46870457,
7.65853165,
4.87939887
],
[
6.24844824,
0.35215667,
6.78852069
],
[
10.70120725,
10.03585194,
5.4020007
],
[
3.24372845,
8.93778073,
1.36499101
],
[
0.23303153,
4.65653742,
3.12248945
],
[
10.85642527,
1.35714541,
3.60301877
],
[
3.54488152,
6.27988797,
8.18910983
],
[
9.75520173,
7.70953401,
6.71967543
],
[
8.13517811,
9.82302575,
8.3102676
],
[
1.16111766,
6.55234622,
5.85996518
],
[
8.39245363,
8.5063231,
10.44509628
],
[
9.32025958,
0.90820039,
7.16678223
],
[
2.2183907,
8.97564341,
7.8810352
],
[
3.65555571,
6.22035571,
11.23345687
],
[
2.99516659,
0.18099117,
6.70422158
],
[
9.81743326,
4.44654917,
0.28605984
],
[
2.02922866,
3.78277705,
4.87882831
],
[
1.84353562,
4.37370662,
10.48805658
],
[
3.7458656,
2.4131211,
10.64412818
],
[
8.89327746,
0.6817682,
1.16920991
],
[
5.4514858,
3.78153647,
0.82346396
],
[
8.59679433,
9.40641538,
1.42717303
],
[
11.15890185,
9.98181077,
11.00275424
],
[
2.80990872,
5.16881905,
2.29659009
],
[
1.65649991,
8.07789408,
10.61521199
],
[
6.55521645,
4.11849125,
5.6775287
],
[
10.03759363,
7.02733256,
3.68910126
],
[
8.489375,
10.59080247,
4.15845409
],
[
0.95878785,
1.00445274,
10.00761564
],
[
3.0302055,
10.69534851,
10.34315661
],
[
9.95382644,
6.27515879,
8.86418805
],
[
9.65543586,
4.73474735,
5.97469014
],
[
8.38381644,
6.58614069,
1.46015675
],
[
6.21961328,
9.80763524,
1.45121071
],
[
6.22776342,
5.35363337,
2.98411938
],
[
5.07133075,
7.91771281,
3.34181019
],
[
2.23092809,
9.10694725,
5.17051282
],
[
9.14093069,
0.75393722,
9.86527875
],
[
6.45742974,
6.11277165,
11.26293897
],
[
4.72470314,
8.76164405,
6.36691637
],
[
0.34475144,
10.75723392,
8.19639926
],
[
4.88194688,
4.31124555,
9.52699058
],
[
2.15674616,
1.41703512,
3.94044328
],
[
1.4737888,
2.76722271,
7.73629123
],
[
0.23689729,
6.32156678,
0.62829272
],
[
3.5967286,
0.17124129,
1.33676457
],
[
5.9972117,
1.0246505,
2.55137199
],
[
4.53177096,
1.7154206,
5.14969828
],
[
6.7275353,
6.90944529,
8.35393373
],
[
5.87337914,
0.53424238,
10.5280107
],
[
3.77377629,
6.2922595,
4.99817165
],
[
0.41871257,
1.00254156,
6.19792274
],
[
1.85921254,
7.41159706,
3.01272309
],
[
8.78883124,
4.24626514,
2.78118661
],
[
10.54230225,
3.13371602,
9.49968467
],
[
2.78818249,
2.67345889,
1.76346957
],
[
7.65166243,
3.03485866,
11.13420003
],
[
0.37345769,
2.1302358,
0.97999077
],
[
4.21171952,
10.6179159,
4.02822963
],
[
8.38648171,
2.03228877,
4.9995602
],
[
5.47079895,
8.49379024,
10.72605511
],
[
6.51917919,
2.29331563,
8.47894003
],
[
3.90709474,
3.13723543,
7.26429851
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_471"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180616370256769725957697
|
11806163702567697259576972865720829001956020382110913493556621616185446572857150296733845423776213911387793520568033559484573107611523764795378339751933689
| 2025-04-16T18:31:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.441579
|
[
[
-0.12077461,
-0.47729459,
-0.63033963
],
[
-0.59524217,
-1.80549471,
0.94389679
],
[
0.38611819,
-0.0668993,
-0.99272902
],
[
-0.52344993,
-0.05925749,
1.56316175
],
[
0.76002611,
-0.32909404,
-0.39367218
],
[
-0.67632941,
1.2087136,
1.0550976
],
[
-0.58081075,
0.71133734,
-0.73107001
],
[
0.32932163,
-0.3186165,
0.67141818
],
[
1.24220276,
-0.25267346,
0.073521
],
[
-0.43932717,
-0.65349955,
0.053721
],
[
-0.75878864,
0.31676405,
0.12729002
],
[
1.14199912,
0.85608424,
1.90911239
],
[
0.4604502,
0.52481059,
-0.00744694
],
[
-0.0551077,
0.43654492,
0.1319531
],
[
-0.49891078,
-0.38634059,
0.05364993
],
[
0.36569601,
1.42657198,
-0.42982656
],
[
-0.02662472,
0.1470008,
-1.21460967
],
[
0.08979475,
0.66811369,
0.03801214
],
[
-0.45409042,
1.01884708,
-0.60833841
],
[
0.88605457,
-0.19406319,
0.40711113
],
[
-0.82880782,
-0.49170406,
-0.03087483
],
[
0.46327975,
0.01879697,
-0.30117133
],
[
-0.00913633,
-0.49102966,
-1.47458791
],
[
1.58872294,
0.36813359,
0.55398507
],
[
-0.30668832,
0.62038511,
-0.41904923
],
[
-1.45569952,
-0.55065239,
0.88284538
],
[
-0.70036809,
1.57749065,
0.06796245
],
[
-1.29961225,
-0.89319353,
0.44709494
],
[
-0.18132108,
-0.82530623,
0.2410286
],
[
0.83986775,
-0.54621372,
0.57985924
],
[
-1.09432019,
0.86387717,
-0.98924687
],
[
-0.23667784,
-0.53146906,
0.16243706
],
[
-0.84477253,
0.14468397,
0.09012545
],
[
-0.88356887,
-1.05288568,
-0.1739271
],
[
-0.1665896,
-0.71858542,
0.68056193
],
[
-0.67370126,
-0.13214197,
-0.57531884
],
[
-0.04168893,
0.04509496,
0.86238278
],
[
-0.25509336,
-0.484418,
-0.29732395
],
[
-0.29019729,
-0.06703588,
0.48482754
],
[
0.36616127,
0.06952487,
0.60958197
],
[
0.65350496,
-0.78218443,
0.43469898
],
[
0.1933344,
-1.15942196,
0.37379877
],
[
-0.64854859,
-1.16033311,
0.59624185
],
[
-0.45721269,
-0.32389164,
-0.00225274
],
[
0.39142392,
0.20802375,
-0.10694538
],
[
0.17493235,
0.2660147,
0.7043955
],
[
0.70031537,
0.18451062,
-1.28927022
],
[
0.22183472,
-0.18510187,
0.48562078
],
[
0.19196574,
0.59603322,
-0.34734298
],
[
0.2391253,
-0.42216546,
-0.13651127
],
[
-0.00376335,
0.26611117,
0.03101884
],
[
1.25232022,
0.2878298,
-0.99120759
],
[
-0.424183,
-0.63523133,
0.55561378
],
[
0.96366067,
0.154788,
0.63147841
],
[
0.15610131,
0.38969651,
-0.35455875
],
[
-0.66447752,
0.08002756,
-0.29929116
],
[
-0.13142792,
-0.28497082,
0.1468467
],
[
0.00331566,
1.06504036,
-1.20714859
],
[
0.37450926,
-0.42473035,
-0.71040437
],
[
0.14929141,
-1.2455502,
-1.31800592
],
[
-0.33836786,
-0.36336652,
-0.40681555
],
[
0.37139442,
-0.40233433,
-1.18375147
],
[
0.15982801,
-0.21677418,
-0.12074537
],
[
-0.22158993,
-0.23992974,
0.30280419
],
[
0.56130358,
-0.32308868,
0.18248922
],
[
-0.60982815,
-0.31577761,
-0.45669082
],
[
-0.15699107,
-0.52121131,
-0.17325338
],
[
-0.6201352,
0.04091601,
-0.22939238
],
[
0.15620904,
0.04991346,
-0.46926278
],
[
-0.62985466,
0.43541275,
1.08503595
],
[
-0.27706935,
-0.41563653,
-0.20228358
],
[
1.23884303,
-0.37606885,
0.7301091
],
[
-0.27908241,
-0.19033786,
0.27639305
],
[
0.88870577,
0.81929881,
0.0516305
],
[
-0.14526965,
0.04637955,
0.35460366
],
[
0.31287763,
1.19875257,
-0.00302153
],
[
0.62723997,
-0.55054936,
-0.36716501
],
[
-1.11936054,
0.02813751,
-0.22675879
],
[
-0.18973405,
-0.05252123,
-0.02512088
],
[
-0.46644349,
0.25518848,
-0.28825945
],
[
-0.58897649,
0.39585634,
-0.70225073
],
[
1.03895385,
0.31766512,
-0.2771982
],
[
-0.30480526,
0.36682524,
0.13246954
],
[
1.12902584,
-0.62855637,
0.90679719
],
[
0.25314673,
0.15829518,
-0.6279156
],
[
0.22453526,
1.76257247,
-1.31475217
],
[
0.64242591,
-0.16809017,
0.44154684
],
[
-0.67958439,
-0.36359014,
1.09928533
],
[
0.23417072,
0.21430372,
0.26163099
],
[
0.00882931,
-0.06561899,
-0.48516399
],
[
-0.33743767,
0.62173419,
1.0546005
],
[
0.62800587,
-0.09358538,
-0.01513357
],
[
-0.12408932,
1.85350981,
-0.09753165
],
[
-0.49552958,
0.79137053,
0.40045565
],
[
-0.06485015,
-0.04493469,
0.68618762
],
[
1.04634015,
-0.60061893,
-0.97608591
]
] |
[
[
0.046106332860552504,
-0.004002083725824394,
0.0019500270503510274
],
[
-0.004002083725824394,
0.03845251053484852,
0.0075450735599699005
],
[
0.0019500270503510274,
0.0075450735599699005,
0.034173113475255625
]
] | true
| null | null | null | null | null | 2.383643
| 1.004693
| null |
CO_1712111426016490561397392
|
1712111426016490561397392340768423993434490954971126612034868927410291669220394962257592716343852809086242110732363611812269617059251813187715915523670973
|
10370143192585058260678365814776294146651775192179963651565726161343053495353621373003573267630433243198739512794630965254137595945505961916980663251221097
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19962785,
1.42563798,
8.49636069
],
[
1.12430387,
10.47883761,
6.32297946
],
[
1.8161828,
5.63913772,
4.23910248
],
[
2.3233429,
7.01517131,
0.99274648
],
[
11.29041007,
5.02616697,
10.25522513
],
[
9.32781005,
8.5578431,
4.73564816
],
[
7.66858368,
0.40443495,
8.19946549
],
[
5.8761832,
2.62762598,
6.27561695
],
[
9.69727963,
2.40244912,
0.00430421
],
[
9.7505599,
0.80547399,
5.24330042
],
[
1.36534993,
9.91020472,
9.69857754
],
[
5.90960538,
6.43776266,
4.3001546
],
[
4.5925233,
10.71846476,
5.92928424
],
[
6.04637799,
2.56667368,
10.18027176
],
[
5.18767505,
6.45045187,
9.61476945
],
[
10.89557318,
5.91373296,
7.11493628
],
[
7.25805513,
4.85807065,
1.24892735
],
[
3.88144419,
0.9134718,
3.05711964
],
[
8.47029547,
7.81895141,
8.39710328
],
[
10.16810235,
5.97003494,
2.06592542
],
[
2.48529952,
2.15304944,
6.08157698
],
[
4.09390284,
9.68416771,
0.18857403
],
[
0.86755007,
2.6709639,
3.12820249
],
[
9.28161584,
10.41469241,
11.01996836
],
[
2.96890345,
7.60406925,
6.78059941
],
[
2.41656619,
1.36180367,
0.03459569
],
[
2.9066751,
4.07053904,
8.70771528
],
[
3.69139006,
4.20814584,
0.64076248
],
[
7.10274704,
8.25706312,
0.44961641
],
[
7.4379488,
11.19327911,
2.24360813
],
[
3.50355131,
8.39667038,
3.74039853
],
[
8.41606091,
3.99070128,
4.74621093
],
[
1.10103513,
5.24022139,
8.42798027
],
[
7.62867953,
7.58830418,
4.75374134
],
[
6.21310865,
0.4825658,
6.60751253
],
[
10.70025001,
10.22255229,
5.39392284
],
[
3.53070054,
8.53275948,
1.68404783
],
[
0.28501276,
4.80903091,
3.16333588
],
[
10.49708522,
2.16143297,
3.97318172
],
[
3.63192532,
6.233343,
8.08569527
],
[
9.64333284,
7.69515873,
6.64920732
],
[
8.03546004,
9.83645399,
7.94865869
],
[
1.20593884,
6.61722207,
5.95553391
],
[
8.42422487,
8.68165425,
10.28535924
],
[
9.33022245,
1.09924891,
7.2594464
],
[
1.87576989,
8.90377225,
7.81079935
],
[
3.58562145,
6.0554116,
11.16796414
],
[
2.91572831,
0.16268148,
6.65654241
],
[
10.00239283,
4.42769193,
0.46751812
],
[
1.8943184,
3.66547847,
4.85223683
],
[
1.9919746,
3.86004935,
10.6130945
],
[
4.00077642,
2.20095044,
10.67648957
],
[
8.78328338,
0.8050727,
1.00053272
],
[
5.56436733,
3.69987997,
0.70105076
],
[
8.46794629,
9.52319813,
1.3835402
],
[
11.11143681,
9.79275874,
10.98211463
],
[
3.03623792,
5.26754442,
2.20281755
],
[
2.29202372,
8.45541365,
10.89906823
],
[
6.60444822,
4.47431824,
5.60167758
],
[
10.29367377,
7.46439492,
3.56582295
],
[
8.56045456,
10.82009559,
4.01815867
],
[
0.86644295,
0.84648957,
10.18283508
],
[
3.05366129,
10.90090328,
10.21639989
],
[
10.07471286,
6.36753893,
8.93993052
],
[
9.6855114,
4.80143717,
6.01887278
],
[
8.44355569,
6.76052061,
1.36143432
],
[
6.0444003,
10.00828838,
1.08373332
],
[
6.30701397,
5.17050126,
2.94276289
],
[
5.41739518,
7.98787853,
3.35592001
],
[
2.24841118,
9.06733053,
5.18370495
],
[
9.52012771,
0.85372825,
9.8641706
],
[
6.33865661,
6.25006768,
11.31162058
],
[
4.62732995,
8.79887171,
6.37321809
],
[
0.09286584,
10.59894241,
8.16884036
],
[
4.89544774,
4.35002627,
9.49947858
],
[
1.95136632,
1.07648512,
4.04161492
],
[
1.5954658,
2.6572838,
7.98599669
],
[
0.48042701,
6.26747996,
0.58046378
],
[
3.39507675,
11.32322657,
1.33323858
],
[
5.92107383,
0.95786823,
2.81135063
],
[
4.43867763,
1.63679578,
5.1550473
],
[
6.77046195,
6.84576744,
8.46639991
],
[
6.74111615,
0.65714444,
9.96768645
],
[
3.67830545,
6.6100082,
4.82847605
],
[
0.43546954,
1.14303763,
6.38223732
],
[
1.80203672,
7.22989406,
3.12190269
],
[
8.74690453,
4.56360836,
2.80687784
],
[
10.6645745,
3.24834309,
9.47551839
],
[
2.83597145,
2.48105513,
1.85077871
],
[
7.78342511,
3.1973728,
11.24326645
],
[
0.24179528,
2.07976356,
1.11668112
],
[
4.07571234,
10.45337841,
4.00434648
],
[
7.97570946,
2.06725199,
5.1655345
],
[
5.36523642,
8.36356951,
10.44749101
],
[
6.62094133,
2.55436389,
8.12003231
],
[
3.90953604,
3.29217497,
7.11552065
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2774"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180501350127787119834295
|
11805013501277871198342955551754453475078010608321211274286716917630227059415281633355714387697946599833131763618567137784499260335716613102239005236386980
| 2025-04-16T20:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.573743
|
[
[
0.46842394,
1.33464394,
-0.2893293
],
[
0.53642617,
0.6843175,
-0.89523436
],
[
0.81158148,
0.22929357,
0.31249995
],
[
0.23910954,
-0.78266806,
0.38922556
],
[
0.56893469,
0.6237179,
0.07700032
],
[
0.28828647,
0.46710377,
0.9287026
],
[
-0.32825945,
-0.84739745,
0.92576697
],
[
0.59931109,
0.27340037,
-0.64745016
],
[
0.64500825,
-0.48734708,
0.80856375
],
[
0.5944245,
-1.03117233,
-0.2832678
],
[
-0.22127524,
-1.11055775,
-0.99632735
],
[
0.1839448,
-0.17361145,
0.94657632
],
[
-0.87610393,
1.04316561,
0.32566821
],
[
-0.48553938,
-0.75336884,
0.40949698
],
[
-0.00168154,
1.35276103,
-0.45955997
],
[
0.43706755,
-0.00969299,
-0.80588601
],
[
0.08083501,
0.16060354,
0.25037992
],
[
-1.01871479,
0.47644962,
0.67655643
],
[
0.0566381,
0.58451613,
0.61663441
],
[
-1.64394837,
-0.35644157,
-0.2842907
],
[
-1.52474403,
0.22022357,
-0.01368705
],
[
0.36432493,
0.19150708,
-0.78727524
],
[
-0.32856928,
0.02570317,
-0.99326923
],
[
0.59803212,
-0.8833473,
-0.63154035
],
[
0.72581259,
0.66085838,
0.53948139
],
[
1.05034478,
0.2858986,
-0.43419708
],
[
0.35365011,
-0.61685153,
0.17904431
],
[
0.35038801,
-0.13345299,
1.00031275
],
[
-0.36109434,
-0.81836154,
-1.20535404
],
[
0.218279,
-0.45586419,
-0.65849598
],
[
0.3543889,
-0.40932548,
-0.6679988
],
[
1.2044216,
0.00949414,
0.98258772
],
[
-1.45339433,
0.32600196,
-0.63318075
],
[
0.08135885,
-0.52017802,
-0.42114782
],
[
0.98426979,
0.09287959,
1.06784056
],
[
-0.46827271,
-0.03550189,
-0.17635423
],
[
-0.09887284,
-0.56129084,
0.47411659
],
[
-0.48551967,
-0.60671305,
-0.22889713
],
[
-0.15009452,
-0.04507756,
0.31146065
],
[
-0.04841071,
-0.19048248,
0.21760443
],
[
-0.11935657,
0.19266401,
0.15223096
],
[
-0.57984213,
0.83056257,
-0.28476855
],
[
-1.14632737,
0.77474428,
0.71857279
],
[
0.09606548,
0.09077468,
0.02853409
],
[
-1.35522672,
0.44183957,
0.69418144
],
[
0.00687817,
-1.18476452,
-0.41846976
],
[
0.43364104,
0.42874967,
-0.92412852
],
[
-0.01907336,
-0.56333965,
0.19399438
],
[
0.28064673,
-0.18509466,
-0.03358493
],
[
0.17384643,
-0.52516546,
0.65603762
],
[
0.06655037,
0.06325829,
-0.12054601
],
[
-0.52627124,
-0.23819873,
0.48344419
],
[
0.20793218,
0.6502621,
0.29628238
],
[
-0.8439883,
0.54641327,
-0.54935002
],
[
0.09860451,
-0.46184724,
0.62494766
],
[
-1.04345599,
0.46689674,
0.03613113
],
[
0.26959373,
-0.87103215,
-0.24369735
],
[
0.07288921,
1.08274561,
-1.24629354
],
[
0.21128254,
-0.52256329,
0.08785527
],
[
0.25544463,
-0.60698687,
-0.3822122
],
[
0.35664972,
0.02229455,
0.37119976
],
[
0.70781979,
-0.28403273,
0.53550037
],
[
-0.16712873,
-0.40773236,
1.35439978
],
[
-0.05615574,
-0.13471894,
0.40905003
],
[
-1.11916998,
-0.56084091,
-0.32489957
],
[
-0.07457416,
-0.14258812,
0.51772703
],
[
-0.80278246,
0.13693209,
-0.07028881
],
[
0.8301311,
0.22913221,
-0.68719509
],
[
0.12279998,
0.523022,
-0.95341201
],
[
-0.79439116,
-0.16000528,
1.22896097
],
[
-0.1643179,
0.60835264,
-1.18604918
],
[
0.32819058,
-0.59044469,
0.75816036
],
[
-0.13783705,
-0.71160186,
-0.2836093
],
[
-0.21682945,
-1.00005291,
1.01917981
],
[
0.28298742,
0.1110552,
0.24264969
],
[
-0.51171025,
-0.01641555,
0.04445996
],
[
0.6711626,
0.40874992,
-0.4124434
],
[
0.08561118,
-0.04681909,
0.64934673
],
[
-0.26678802,
-0.24843137,
-0.71147388
],
[
0.81918972,
-0.08709382,
-0.03036608
],
[
0.348214,
-0.02306858,
-0.11309575
],
[
0.20087149,
0.04992666,
-0.38728363
],
[
0.86504404,
0.32413557,
-1.05227198
],
[
-0.14016419,
-0.38958293,
-0.24634465
],
[
-0.13461221,
-0.38842088,
0.21432494
],
[
0.36614783,
1.11603327,
0.16791041
],
[
-0.86284677,
0.47332406,
0.48088805
],
[
-0.39761528,
0.59939932,
-0.20775934
],
[
-0.48685627,
0.45811731,
-0.27850092
],
[
0.55922276,
-0.040484,
-0.09937684
],
[
0.20476593,
-0.00351754,
-0.10960373
],
[
0.14084999,
0.64073843,
-0.57679431
],
[
0.39917685,
0.39864099,
-0.31310308
],
[
0.03537764,
1.0333279,
0.53859009
],
[
-0.09767057,
-0.32203845,
-0.66743245
],
[
0.25328137,
-0.09144765,
0.53153839
]
] |
[
[
0.05322535294355982,
-0.0025292912450417403,
0.00535572519196755
],
[
-0.0025292912450417403,
0.03444830785412495,
0.009857628537928546
],
[
0.00535572519196755,
0.009857628537928546,
0.03434065331856327
]
] | true
| null | null | null | null | null | 1.706001
| 0.935749
| null |
CO_7478161936791774120929121
|
7478161936791774120929121293305648358262175701212690189732467505057916588480232945888967846532633041310821335978641953376317454300146123380506268856222714
|
5622473251763968390944115550166985068496755182976212841418895044958610786465031468395868015787947542696374861293115487968048029352314592302395479376403714
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27069903,
1.40423114,
8.3771277
],
[
1.04998847,
10.32832725,
6.38679237
],
[
2.01129568,
5.59461621,
3.95150115
],
[
2.19775245,
7.13641665,
0.83278262
],
[
11.17924667,
4.93504577,
10.15861329
],
[
9.10680348,
8.58941754,
4.72012668
],
[
7.60243077,
0.4373388,
8.36656516
],
[
5.86079076,
2.65048573,
6.40380323
],
[
9.62139396,
2.41386579,
0.07031131
],
[
9.65224784,
0.80492926,
5.36330564
],
[
1.46235083,
9.99947547,
9.7531546
],
[
5.80793603,
6.44446907,
4.44670597
],
[
4.65815165,
10.5274594,
5.99254993
],
[
5.96727087,
2.60472602,
10.24793456
],
[
5.17452699,
6.34730446,
9.73220558
],
[
10.88846683,
6.00436971,
6.9909647
],
[
7.25482258,
4.80854136,
1.24729046
],
[
4.08619206,
1.10739882,
3.00359612
],
[
8.43175947,
7.81887777,
8.37450037
],
[
10.37442413,
5.99533111,
2.03118947
],
[
2.6243088,
2.10083664,
5.90810784
],
[
4.44813893,
9.81998048,
0.17817203
],
[
0.73539448,
2.65274858,
3.24013132
],
[
9.5286737,
10.39915847,
11.31885325
],
[
2.89323587,
7.47285198,
6.71338356
],
[
2.43221468,
1.24302873,
0.09114873
],
[
2.76578091,
4.23582303,
8.56640892
],
[
3.59183775,
4.15664726,
0.50171852
],
[
7.34475973,
8.12995926,
0.56782985
],
[
7.46381734,
11.11709219,
2.39482014
],
[
3.23215169,
8.78908037,
3.47382348
],
[
8.45060516,
3.91184466,
4.66620776
],
[
1.05316721,
5.27694194,
8.41914141
],
[
7.33621567,
7.73379058,
4.9589697
],
[
6.02833069,
0.47550783,
6.75103064
],
[
10.57850526,
10.14215315,
5.42179807
],
[
3.31974985,
8.82770905,
1.43044806
],
[
0.30389538,
4.82980398,
3.09666102
],
[
10.29537842,
2.25285746,
4.12960906
],
[
3.60134664,
6.23953754,
8.16113241
],
[
9.66558385,
7.62393642,
6.58055341
],
[
8.05365258,
9.79433559,
8.08269725
],
[
1.32060523,
6.30896333,
5.8603727
],
[
8.54858844,
8.65139959,
10.37915207
],
[
9.44426401,
0.99429557,
7.33570787
],
[
1.82086621,
9.00851282,
7.8184767
],
[
3.71058402,
6.12098761,
11.30538253
],
[
2.94953603,
0.14011777,
6.50199985
],
[
9.85435264,
4.50664893,
0.3451916
],
[
1.96618435,
3.68854952,
4.64726633
],
[
1.89152171,
4.05881885,
10.52820455
],
[
3.91062855,
2.20840087,
10.56535856
],
[
8.82534072,
0.65277384,
1.21001125
],
[
5.55049735,
3.63834352,
0.85169097
],
[
8.6065911,
9.47256886,
1.51187411
],
[
0.09032405,
9.91852843,
11.2403321
],
[
2.84733533,
5.28802247,
2.11326935
],
[
2.0333337,
8.2432465,
10.59841219
],
[
6.63028266,
4.4913171,
5.4558453
],
[
10.02042596,
7.47868896,
3.4640608
],
[
8.33714537,
10.66390753,
4.15793429
],
[
0.94396789,
0.88582452,
10.09903605
],
[
3.23700901,
10.87514917,
10.13153192
],
[
9.97526376,
6.23266187,
8.83588094
],
[
9.92034444,
4.74652351,
5.87499371
],
[
8.47710543,
6.64856482,
1.34718515
],
[
6.22018361,
9.82558226,
1.27384647
],
[
6.12527211,
5.38659319,
2.87053462
],
[
4.94035808,
7.96587281,
3.62584272
],
[
2.25352024,
9.07365276,
5.15776458
],
[
9.2770676,
0.62106968,
10.05548537
],
[
6.61415199,
6.12545723,
11.14152799
],
[
4.49923532,
8.81926196,
6.8121121
],
[
0.26039376,
10.80453955,
8.1621353
],
[
4.66778392,
4.32863347,
9.63185283
],
[
2.11839608,
1.26395645,
3.93246014
],
[
1.60074945,
2.59320364,
7.86387184
],
[
0.29667449,
6.33373189,
0.38493918
],
[
3.55218217,
0.04081799,
1.38136131
],
[
6.00167656,
1.09359637,
2.61937377
],
[
4.50567334,
1.8805496,
4.9889
],
[
6.77081022,
6.87615533,
8.52161913
],
[
6.32388741,
0.60586259,
10.07623624
],
[
3.77693893,
6.36551184,
5.13942736
],
[
0.42939713,
1.09870294,
6.14430643
],
[
1.67219904,
7.35728727,
2.88673826
],
[
8.84202529,
4.3445797,
2.73144013
],
[
10.62728464,
2.97692239,
9.6956015
],
[
2.94412266,
2.48590248,
1.75362509
],
[
7.70449054,
3.09988541,
11.24679889
],
[
11.3076089,
2.20861171,
1.3852342
],
[
4.23317713,
10.53415018,
4.02476256
],
[
7.84995904,
2.11326833,
5.38501521
],
[
5.3502404,
8.24764192,
10.60067753
],
[
6.71679432,
2.58623279,
8.31232799
],
[
3.97134474,
3.33999769,
6.98529279
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1270"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180552526622071443098434
|
11805525266220714430984343767128586775720233063329015256927445635707782285412909798023775922744910165075704061082224127420757483128456727927751751821661532
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.027825
|
[
[
-0.35179251,
-1.01580927,
-0.5677798
],
[
0.03473473,
0.37201151,
-0.19858885
],
[
0.37349068,
-0.67007899,
-0.38110945
],
[
0.66054407,
-0.55514696,
0.76233666
],
[
1.01880418,
1.37828333,
-0.33420563
],
[
-0.10237889,
0.70304462,
-0.25271929
],
[
1.16241938,
0.06959279,
0.31920588
],
[
-0.95920669,
-0.47537932,
-0.22970865
],
[
-0.03688984,
-0.17243977,
-0.3008645
],
[
-0.25855161,
-1.31828523,
1.64016421
],
[
0.44233439,
0.47897545,
-0.98501105
],
[
-1.9396814,
-0.61637348,
-0.10639024
],
[
0.62252079,
-0.32674107,
0.53673804
],
[
0.39318671,
-0.18930772,
0.70919818
],
[
-1.02520112,
-0.62547406,
0.25329591
],
[
1.30267487,
-0.78356592,
0.03095834
],
[
-0.44375043,
-0.7922525,
0.21594181
],
[
-0.25214874,
0.16408517,
0.49135798
],
[
-0.03210141,
0.28329936,
-0.8335597
],
[
-0.96344952,
-0.28035771,
0.57511337
],
[
-0.4982757,
-0.16162998,
1.09847671
],
[
0.23607376,
-0.87871617,
0.82059045
],
[
0.44409469,
-1.10611863,
0.36897298
],
[
-1.38887704,
-0.5501025,
-0.15052742
],
[
0.12410955,
0.22902902,
-1.11534166
],
[
-0.49436268,
0.89894374,
-0.35251441
],
[
0.02130269,
-0.13703717,
-0.81924792
],
[
-0.1552454,
1.23338923,
0.21242193
],
[
0.06526241,
0.28157801,
-0.31277163
],
[
0.87899574,
1.07115412,
-0.54789393
],
[
-0.89320473,
-0.31182495,
1.99389123
],
[
-0.44290842,
-0.78622516,
0.39399947
],
[
-0.11415895,
0.46625002,
0.75075315
],
[
1.0057414,
0.73619668,
-0.04794375
],
[
-0.59316721,
-0.18524699,
0.60303882
],
[
-0.08447496,
-0.39604552,
0.40765195
],
[
0.08714846,
0.21016847,
-2.04548371
],
[
-0.01170897,
0.00021561,
0.47423276
],
[
-0.12185252,
1.27170945,
-0.78393117
],
[
0.56098323,
0.12636808,
0.31281557
],
[
-0.06270733,
0.11759297,
0.13140051
],
[
-0.05602204,
-0.66955449,
-0.47001431
],
[
0.02931334,
-0.30193328,
-0.3992334
],
[
-0.3889384,
0.09385351,
2.47698366
],
[
1.24058716,
-0.0311504,
-0.26892051
],
[
-0.29377367,
-0.08259869,
0.57156496
],
[
0.55432122,
0.16056125,
0.06864992
],
[
-1.43199112,
0.67343235,
0.61653143
],
[
-0.2271278,
0.9744246,
-0.29072385
],
[
-0.06061821,
0.75226534,
0.03939597
],
[
-0.32505055,
-0.74197103,
-0.82723156
],
[
-0.12915862,
0.55676751,
0.08403496
],
[
-0.50288356,
-0.73943501,
0.61062102
],
[
-0.31214649,
1.08723059,
-0.21886318
],
[
-0.09928739,
0.08523307,
-0.57569651
],
[
0.82018004,
-0.55710732,
0.31713372
],
[
0.53581558,
-0.59318535,
-0.74577247
],
[
0.52010573,
0.0514334,
0.07585259
],
[
0.05679711,
0.23434764,
0.18807323
],
[
-0.17738697,
-0.28253527,
-0.57350578
],
[
-0.06982937,
-0.01437844,
0.08578844
],
[
0.87285598,
0.14025779,
0.81271667
],
[
0.34652928,
0.18630281,
-0.17702471
],
[
-0.14903811,
-0.35758252,
0.11552518
],
[
-0.31276983,
0.13009924,
-0.37601272
],
[
0.8585934,
-0.00362584,
-0.04792105
],
[
-0.22966539,
-0.60328332,
0.23720429
],
[
0.15217519,
-0.05533709,
-0.59761158
],
[
1.36097209,
-0.37479614,
0.0014813
],
[
0.48170942,
0.60291869,
0.2543631
],
[
-0.12028031,
-0.02609218,
0.78493962
],
[
-0.50941324,
0.57457073,
-0.24096834
],
[
0.35433771,
0.17086716,
-0.28123125
],
[
-0.1329837,
0.12125678,
0.16043356
],
[
-0.70711715,
0.05252942,
0.24634291
],
[
0.08954887,
0.61291053,
-0.0782934
],
[
0.79465538,
-0.10540822,
0.0585463
],
[
-0.24712586,
0.47344407,
0.07295237
],
[
0.05890945,
-0.67984819,
-0.57606777
],
[
0.49354572,
-0.68361276,
0.00715021
],
[
1.24647038,
-0.20522195,
-0.90342907
],
[
0.53774482,
0.50133618,
-0.41401044
],
[
0.15235097,
-0.80203244,
-0.06144367
],
[
-0.80618646,
0.17853671,
-0.17022932
],
[
-0.51452865,
-0.62068289,
0.43923437
],
[
-0.45388533,
0.48354777,
-0.54972073
],
[
0.12384715,
0.24500404,
0.12958532
],
[
-0.17208662,
-0.32915024,
-0.00057573
],
[
-0.58402659,
-1.33480868,
0.62350926
],
[
0.17722502,
0.23154894,
0.21662861
],
[
-0.16968599,
0.22729548,
-0.84926181
],
[
-0.04573974,
1.12152296,
-1.40762681
],
[
0.18196333,
1.420814,
-0.94240306
],
[
-0.3027605,
0.20390037,
0.06111419
],
[
-0.11188545,
0.07283862,
-0.24141908
],
[
-0.51844311,
0.00283204,
0.23128973
]
] |
[
[
0.04509490636801584,
-0.004139697648745019,
-0.0002984184975569455
],
[
-0.004139697648745019,
0.028667832917862537,
0.007687103637706508
],
[
-0.0002984184975569455,
0.007687103637706508,
0.03311096673193947
]
] | true
| null | null | null | null | null | 2.509089
| 0.949469
| null |
CO_1317628216456915835864529
|
13176282164569158358645296166110579068387153323389425961701419640515007243495245953846747153857935013944593453079805773434129150378659445924877218447146711
|
5905332094894986649659830188866215633492471870787314670209182458640620449438225147501102552599220387566308849189197169677497547276276140347287936457523506
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22592544,
1.49280024,
8.37951449
],
[
1.03338196,
10.2849217,
6.38153466
],
[
1.97744026,
5.69111974,
4.25032044
],
[
2.28553098,
7.05451113,
1.00224756
],
[
11.23157152,
4.91688325,
10.18825264
],
[
9.29787273,
8.51289877,
4.7778197
],
[
7.42640524,
0.53706219,
8.10018985
],
[
5.91431337,
2.72225289,
6.24415966
],
[
9.66628923,
2.36047947,
0.09061885
],
[
9.67302974,
0.75882977,
5.23399966
],
[
1.28469452,
9.96335946,
9.76326169
],
[
6.08578352,
6.45270849,
4.51309578
],
[
4.57705926,
10.61346089,
6.02644217
],
[
6.0588644,
2.76998066,
10.08990545
],
[
5.27701604,
6.45564862,
9.65012377
],
[
10.76910729,
6.03766737,
7.12672637
],
[
7.29443557,
4.88627386,
1.26802082
],
[
3.89825622,
0.99501772,
3.08609814
],
[
8.31762082,
7.99808759,
8.29930931
],
[
10.35676725,
5.96933783,
1.98536347
],
[
2.42715128,
2.1122992,
5.88103248
],
[
4.17317911,
9.65308736,
0.18085827
],
[
0.71827508,
2.76456593,
3.05638616
],
[
9.36553813,
10.53614056,
11.10053416
],
[
2.82466716,
7.55702567,
6.94819315
],
[
2.59442904,
1.18797618,
11.27149199
],
[
2.83327977,
4.17301177,
8.67256036
],
[
3.69458477,
4.17249254,
0.69113231
],
[
7.30384453,
8.13041913,
0.38566925
],
[
7.32528423,
10.95937634,
2.33773574
],
[
3.46974688,
8.49742804,
3.72776472
],
[
8.72421575,
3.79062866,
4.69943155
],
[
0.88602098,
5.04517195,
8.31363825
],
[
7.69139404,
7.31740215,
5.07560211
],
[
6.11621572,
0.53287264,
6.54629874
],
[
10.63349086,
10.18003532,
5.24878597
],
[
3.633597,
8.52898005,
1.80176934
],
[
0.29195789,
4.79405336,
3.03700459
],
[
10.38846043,
2.27232072,
4.22219437
],
[
3.42346951,
6.15794087,
8.27019384
],
[
9.73367774,
7.79392375,
6.71336872
],
[
7.77613636,
9.89535451,
7.9391226
],
[
1.16611921,
6.43221854,
6.0532088
],
[
8.5116421,
8.76583882,
10.10914156
],
[
9.2441753,
1.06376736,
7.25145465
],
[
1.69855996,
8.85736245,
7.94655705
],
[
3.71669756,
6.15308095,
11.24232247
],
[
2.89588868,
0.0072977,
6.55622104
],
[
10.16696917,
4.31047242,
0.56565526
],
[
1.92557109,
3.66407848,
4.72298852
],
[
2.02486237,
4.25596935,
10.62847198
],
[
3.98225963,
2.21148908,
10.39775474
],
[
8.69862773,
0.73849028,
1.07487814
],
[
5.61863656,
3.55449441,
0.83293965
],
[
8.54018917,
9.4386441,
1.39020663
],
[
11.130274,
9.94804021,
11.05957341
],
[
2.89698516,
5.2711215,
2.25288125
],
[
2.24512108,
8.55552134,
10.94156232
],
[
6.75763984,
4.3304982,
5.25299535
],
[
10.23891624,
7.35325746,
3.57975773
],
[
8.36533783,
10.46432106,
4.05187587
],
[
0.9999923,
0.83183808,
10.0017475
],
[
3.12763182,
10.80286357,
10.21062624
],
[
10.01753443,
6.3273163,
9.00785593
],
[
9.83120852,
4.64704291,
6.11989227
],
[
8.43339546,
6.67942504,
1.35706157
],
[
6.10420764,
9.91857092,
1.06482532
],
[
6.19093513,
5.67691645,
2.7580673
],
[
5.34662604,
8.21766132,
3.978291
],
[
2.05302038,
8.8282685,
5.31568074
],
[
9.52577436,
0.79637103,
9.84042001
],
[
6.73077691,
6.09259417,
11.05920985
],
[
4.37044744,
8.85104713,
6.89912351
],
[
0.14417976,
10.72756465,
8.15846861
],
[
4.97744503,
4.42933041,
9.47782101
],
[
1.93094175,
1.2274625,
3.87461927
],
[
1.58308385,
2.64155419,
7.83764857
],
[
0.40545099,
6.34085443,
0.50854469
],
[
3.44049658,
11.31957868,
1.3713427
],
[
5.86469685,
0.96403015,
2.74500501
],
[
4.26721133,
1.76818991,
5.0530853
],
[
6.7131666,
6.88164699,
8.34899948
],
[
6.50184396,
0.85718331,
9.84037934
],
[
3.7979676,
6.44331074,
5.04093368
],
[
0.46468324,
1.09089858,
6.17524812
],
[
1.82741174,
7.31625096,
3.08292824
],
[
8.72478279,
4.42161294,
2.79827486
],
[
10.65304125,
3.09116845,
9.66727547
],
[
2.89864981,
2.57311997,
1.63438463
],
[
7.84080952,
3.23862789,
11.0835864
],
[
11.27120807,
1.96454112,
1.45375238
],
[
3.98504478,
10.44320425,
4.16250226
],
[
7.94937449,
1.94120507,
5.25662579
],
[
5.4515361,
8.32454272,
10.55833107
],
[
6.7549067,
2.67482376,
8.05262386
],
[
4.06563878,
3.31066672,
7.03258641
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1640"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6346459042784028806262685
|
6346459042784028806262685448111054180252944892939770103052032387268535911507972022985365488196691762714993387577479492537641851391175686013837658618359658
| 2025-04-16T18:47:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.552327
|
[
[
0.60428684,
-0.62236923,
-0.54258295
],
[
0.63232594,
0.40852327,
0.65157273
],
[
-0.34659531,
0.01338515,
0.60350536
],
[
1.08772549,
0.84735497,
1.06278034
],
[
0.61477295,
-0.56181116,
0.97615709
],
[
-1.02689414,
1.98385483,
0.98400903
],
[
-0.4553066,
0.11192811,
-0.31513475
],
[
0.46523063,
-0.36023956,
0.55594137
],
[
-0.15276339,
-0.19263436,
0.145632
],
[
0.32248,
-0.6255155,
-0.40555775
],
[
-0.18686122,
0.73886621,
0.61150442
],
[
1.07843701,
-0.71318749,
-0.89285682
],
[
0.33828991,
0.0604712,
0.70821438
],
[
0.19355601,
-0.59086603,
-0.16479057
],
[
-0.09157739,
-0.7522734,
-0.45128403
],
[
-0.58136501,
-0.52364461,
-1.60745818
],
[
0.15383417,
0.73273738,
-0.00575455
],
[
-1.39269968,
-0.21822175,
0.3901762
],
[
0.94838658,
0.47649881,
0.04132812
],
[
-0.28214086,
-0.47538804,
-0.83689396
],
[
0.03170161,
-0.00292424,
0.46145935
],
[
0.09624518,
-0.13665027,
0.33861324
],
[
0.94925865,
-0.74819132,
-0.98033693
],
[
0.32819126,
1.18049427,
-0.81045962
],
[
-0.37070642,
0.96039672,
1.0444598
],
[
1.13734293,
0.70638068,
-0.20199082
],
[
-0.52544638,
-0.0427717,
0.95097523
],
[
-0.57722876,
-0.6831881,
-1.08636248
],
[
-0.01169488,
-0.02860475,
0.29786492
],
[
0.55764886,
0.6709115,
1.16531732
],
[
-1.61363484,
0.03731839,
-1.17765945
],
[
0.21791197,
1.33332002,
-0.06837136
],
[
0.53869485,
-0.69380793,
0.22627306
],
[
0.3511187,
0.0268268,
0.57568964
],
[
-0.28475544,
-0.15738813,
0.015263
],
[
-0.59127372,
0.31470716,
-0.53006372
],
[
-0.61695011,
-0.0846381,
0.60323472
],
[
-1.21592366,
0.06190241,
-0.42690249
],
[
-0.46408638,
0.08060114,
0.82430747
],
[
0.23756128,
-0.63035612,
-0.10778763
],
[
-0.20935493,
-0.24489727,
-0.12027159
],
[
-0.09283103,
-0.34710274,
-0.03041802
],
[
-0.17367103,
-0.11201998,
-0.16027437
],
[
0.14521509,
0.08015273,
-0.10526433
],
[
0.4246611,
0.6584356,
0.21585117
],
[
0.20213155,
-0.23433181,
-1.16311784
],
[
0.33966841,
-0.57193578,
0.22887092
],
[
0.26877287,
-0.52578641,
0.11514231
],
[
0.80866095,
0.90204667,
0.32891932
],
[
-0.0309929,
0.2338543,
-0.17447106
],
[
0.14145826,
0.28530249,
0.01369987
],
[
-0.30923909,
-0.01761041,
0.52057258
],
[
-0.19265431,
0.04773128,
0.09092495
],
[
-0.31914068,
0.35071891,
0.43394211
],
[
-0.00650201,
-0.67066805,
0.36550383
],
[
0.9601703,
-0.34855714,
-0.20812689
],
[
0.69171645,
-0.07815739,
-0.91448782
],
[
-0.11437035,
-1.50013451,
0.81338197
],
[
-0.3020188,
-0.45347694,
0.09150933
],
[
1.06475314,
-1.67675273,
-1.66069724
],
[
-0.02243478,
0.22256725,
-0.04232452
],
[
-1.01571237,
0.18778674,
0.24501104
],
[
-0.02487473,
-0.31957177,
-1.18410662
],
[
-0.81402009,
-0.0781161,
1.00195477
],
[
-0.08252199,
0.01737301,
-0.24824585
],
[
0.46406675,
-0.45566177,
0.25053104
],
[
-0.71086289,
-0.19929548,
-0.39781679
],
[
0.0268126,
-0.54601711,
-0.35015137
],
[
0.84455684,
-0.61421416,
0.27800603
],
[
-0.01712288,
0.3750892,
0.98504041
],
[
-0.17205056,
0.88713605,
-0.18538686
],
[
0.06161761,
-0.93404073,
0.17391762
],
[
0.06318144,
-0.11431971,
-0.38426495
],
[
1.06450883,
0.07207798,
-0.00403233
],
[
0.05357144,
0.19688589,
-0.03846816
],
[
-0.89727348,
0.65362483,
-0.14102148
],
[
0.18347144,
0.95296694,
0.62543305
],
[
-1.02244785,
-0.59825562,
-0.13206533
],
[
-0.37200496,
0.36039374,
0.04635871
],
[
0.944712,
-0.00372048,
-0.25490775
],
[
0.34891896,
-0.52446183,
-0.13421205
],
[
-1.23394734,
-0.57176048,
0.20743861
],
[
0.21786466,
0.23816652,
-0.32663662
],
[
0.13331748,
0.73135911,
0.16325195
],
[
-0.76631781,
0.3999809,
-0.46358601
],
[
-0.07400495,
0.47921496,
-0.59181263
],
[
0.4704464,
0.2055652,
0.14468642
],
[
-0.29400777,
0.20851044,
-0.77942355
],
[
0.55627516,
0.42347229,
0.48102187
],
[
-0.88095036,
0.23070033,
-0.12828394
],
[
0.36735107,
0.13313312,
0.60192837
],
[
0.2709774,
0.25263456,
-0.35072517
],
[
0.11252689,
-0.70436613,
-0.05638069
],
[
-0.24780312,
0.34469572,
-0.67020405
],
[
-0.31513905,
0.21548761,
0.16242542
],
[
-0.54882038,
0.14785269,
0.22046097
]
] |
[
[
0.04270599232426398,
0.002644965202328335,
-0.00102755100694077
],
[
0.002644965202328335,
0.0328438052689378,
0.006209307045706706
],
[
-0.00102755100694077,
0.006209307045706706,
0.03459343561780677
]
] | true
| null | null | null | null | null | 2.589037
| 0.904769
| null |
CO_3613060786394180905338996
|
3613060786394180905338996872722322672944550531955829771014172626440773844941926510868967754334810128384603570631326316760664083313813970285546239137236217
|
6235788219457209196697948769637848634667032717848302906370268586582408719123979518764151299063830001503844434851325595174288405439805562345957126815434868
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12995927,
1.35309691,
8.36449185
],
[
0.94561,
10.20837698,
6.39144915
],
[
2.05489508,
5.57483391,
3.97229303
],
[
2.21019717,
7.20024836,
0.84020144
],
[
11.2019341,
5.02268642,
10.16474631
],
[
9.25982572,
8.44964861,
4.83795911
],
[
7.57209669,
0.50221872,
8.41191463
],
[
5.90384124,
2.69201839,
6.31286591
],
[
9.73005353,
2.30897715,
0.04807276
],
[
9.58150102,
0.66491199,
5.28386838
],
[
1.39703245,
9.9909399,
9.6085237
],
[
5.8815951,
6.56948444,
4.53378717
],
[
4.55340497,
10.8059673,
5.95438532
],
[
6.00049852,
2.69985844,
10.23656491
],
[
5.19543783,
6.54912251,
9.67418117
],
[
10.99281947,
6.07664624,
7.13853664
],
[
7.25529503,
4.82194082,
1.29780915
],
[
4.03857271,
1.11061358,
2.9749455
],
[
8.38232207,
8.02116351,
8.3511206
],
[
10.22290713,
5.90957943,
2.15273187
],
[
2.42880562,
2.06536936,
5.89334883
],
[
4.2509703,
9.74369306,
0.19857633
],
[
0.74016343,
2.63039481,
3.10661845
],
[
9.42583106,
10.24740978,
11.21185244
],
[
2.90759154,
7.52787893,
6.66394672
],
[
2.42442505,
1.24486321,
11.32382488
],
[
2.89238071,
4.22941436,
8.49907797
],
[
3.60856436,
4.22384962,
0.59507516
],
[
7.2219048,
8.0700035,
0.51220289
],
[
7.4613782,
10.96965394,
2.26415166
],
[
3.52142289,
8.62435267,
3.70891688
],
[
8.60364281,
3.89895639,
4.86597222
],
[
1.04154785,
5.33345284,
8.42734639
],
[
7.56060864,
7.49489317,
4.98986029
],
[
6.10055703,
0.55334321,
6.79158533
],
[
10.56080862,
10.05371422,
5.41698868
],
[
3.67149401,
8.54037588,
1.6635274
],
[
0.37594023,
4.71685878,
3.04933103
],
[
10.40282732,
2.02620662,
3.99283067
],
[
3.62165395,
6.38320441,
8.1834514
],
[
9.79350275,
7.76541181,
6.74679701
],
[
7.84735528,
9.88386816,
8.01558767
],
[
1.3115528,
6.39404158,
5.94057777
],
[
8.44215434,
8.62006828,
10.33297803
],
[
9.25011879,
0.96155079,
7.2411826
],
[
1.76074968,
8.82497976,
7.93482372
],
[
3.58151811,
6.21860371,
11.15608771
],
[
2.80667481,
0.09759955,
6.60453999
],
[
9.93431876,
4.37731145,
0.41801444
],
[
1.8968441,
3.63829446,
4.73845698
],
[
2.00511382,
4.0128561,
10.46545696
],
[
3.99070525,
2.23027438,
10.57648328
],
[
8.83748441,
0.58183624,
1.10411291
],
[
5.55783607,
3.73412637,
0.79069912
],
[
8.61637949,
9.37354348,
1.47816235
],
[
11.26266649,
9.86074874,
11.04853458
],
[
2.94827947,
5.12698377,
2.25467529
],
[
2.44442624,
8.7047594,
10.78017977
],
[
6.76279592,
4.519665,
5.44811243
],
[
10.12280783,
7.33102526,
3.6362199
],
[
8.40714863,
10.57309733,
4.11873291
],
[
1.20574409,
0.78709746,
9.73446673
],
[
3.18083834,
10.95013697,
10.33166516
],
[
10.13418066,
6.31803445,
8.95399525
],
[
9.91905276,
4.6939613,
6.17765701
],
[
8.47243335,
6.64135945,
1.34624174
],
[
6.20244459,
9.80736163,
1.21905608
],
[
6.21220477,
5.75072394,
2.80996933
],
[
5.3854693,
8.29884401,
3.75405913
],
[
2.06040283,
8.91269745,
5.16895002
],
[
9.43786508,
0.56816068,
9.88520584
],
[
6.58348991,
6.17109244,
11.1627573
],
[
4.42123793,
8.92651474,
6.5297227
],
[
11.22249259,
10.55865124,
8.18640161
],
[
4.77919556,
4.4426236,
9.58751033
],
[
2.07260147,
1.21460006,
3.93600459
],
[
1.62077647,
2.63803263,
7.69517312
],
[
0.39952892,
6.39679069,
0.49655021
],
[
3.52260739,
11.32266338,
1.37770413
],
[
5.95805269,
0.91848173,
2.71189315
],
[
4.4307679,
1.82162891,
5.03450359
],
[
6.80793954,
7.00052854,
8.40500927
],
[
6.4672017,
0.73068162,
10.08601047
],
[
3.77763423,
6.4537746,
4.93762472
],
[
0.42334794,
0.91957152,
6.29332096
],
[
1.862959,
7.32376664,
2.97465795
],
[
8.7104074,
4.47746627,
2.90516487
],
[
10.71852152,
2.99507743,
9.70481344
],
[
2.77376485,
2.4866594,
1.67700028
],
[
7.81966314,
3.08455279,
11.29024727
],
[
0.11054674,
1.99819034,
1.16233151
],
[
4.00509729,
10.59692473,
4.0434519
],
[
7.9151606,
2.14178515,
5.27985862
],
[
5.45252529,
8.32539697,
10.64508677
],
[
6.76957156,
2.59376592,
8.21056664
],
[
4.10482204,
3.3503163,
7.02228139
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2610"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6347387938502545531402684
|
6347387938502545531402684131866453337878370301215263132484473133692623021505020456056496782910836800536798703628802945148621413655885136551110954735451094
| 2025-04-16T16:32:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.562403
|
[
[
-0.0884206,
-0.4870717,
0.09383234
],
[
0.06056528,
-0.32664147,
0.58165454
],
[
1.30651799,
1.61734284,
-0.42162612
],
[
-0.19842927,
2.29623037,
1.17172128
],
[
1.15949469,
-0.4853297,
0.28612583
],
[
0.30341166,
0.26959208,
-1.28535323
],
[
-0.80827384,
-0.47988154,
-0.70599792
],
[
0.35379118,
-0.14584378,
0.91363039
],
[
1.06833393,
-0.87209947,
1.05430356
],
[
-1.06134314,
-1.68443981,
0.54622158
],
[
-0.3282755,
0.70027813,
-0.8781294
],
[
-0.44084485,
0.72978952,
-1.1561594
],
[
0.58055427,
-1.15595518,
-0.64742426
],
[
-1.22332846,
-0.0890626,
-0.75494092
],
[
-0.23082352,
-0.24032428,
-1.0658013
],
[
-0.50434474,
-0.66264259,
0.27315287
],
[
-1.58405041,
-0.27517221,
-0.09209938
],
[
1.37602522,
-2.13288334,
-0.6876858
],
[
0.49839117,
0.53008697,
1.32203261
],
[
-0.08927267,
1.52440738,
0.15481664
],
[
-0.10304954,
0.556109,
0.53800847
],
[
-1.2492621,
0.46520939,
0.38025731
],
[
-0.28749933,
0.30027012,
-0.1016839
],
[
1.11978277,
0.45093319,
0.20813749
],
[
-0.47371335,
-0.11296314,
-0.57871014
],
[
-0.119485,
0.47980179,
1.14973596
],
[
-0.93494088,
0.57794021,
0.40574031
],
[
1.74681951,
-0.10370732,
0.68107317
],
[
0.20769288,
-0.86062281,
-0.1596371
],
[
0.17263572,
-0.24030292,
-0.13039871
],
[
0.48613514,
-0.44219024,
0.78486317
],
[
-0.93332898,
-0.18964513,
-0.87610899
],
[
0.45375602,
-0.04657595,
-0.26581043
],
[
-0.47897795,
-0.83977178,
-0.003022
],
[
-0.1340681,
0.30338724,
-0.04295395
],
[
1.00051836,
1.830187,
0.3958114
],
[
0.36841652,
-0.44409641,
-0.67370028
],
[
-0.51318804,
0.19993843,
0.12211269
],
[
-0.15913323,
1.25041403,
-1.10618943
],
[
0.8211326,
0.02680218,
0.64676069
],
[
0.63529365,
-0.2713537,
-0.6541439
],
[
-0.35994735,
0.80051645,
0.62643129
],
[
-0.92305986,
-0.07892724,
0.80765792
],
[
-0.0374466,
0.47953631,
0.13979932
],
[
1.21100132,
0.67852484,
-0.40700741
],
[
0.69795261,
0.27455967,
-0.34893273
],
[
0.1899794,
-0.09655248,
-0.02864284
],
[
-0.33217887,
0.89121288,
-0.10731822
],
[
-0.21059845,
0.20411444,
0.47125692
],
[
-0.10101687,
-2.25312396,
0.15809701
],
[
0.07455391,
0.27368152,
0.55177604
],
[
0.20016675,
-0.62435839,
-0.25887766
],
[
-0.21609507,
0.18665727,
0.19440462
],
[
-0.02926976,
0.55552147,
-0.25818425
],
[
0.10694357,
0.02041806,
-0.60880048
],
[
-1.23423798,
-0.01026544,
0.90622841
],
[
0.48479012,
-0.74608945,
-1.84888971
],
[
0.60882836,
-1.246706,
0.66997969
],
[
-0.62884154,
0.41634992,
-0.14586947
],
[
-0.46930118,
-0.00622676,
0.10319013
],
[
0.62990504,
0.42897321,
0.60457469
],
[
0.46120056,
-0.26522207,
0.35063068
],
[
0.49335092,
-0.16087546,
-0.12263321
],
[
-1.59844764,
1.04214517,
-0.5308267
],
[
0.93210142,
0.14439152,
-0.16986174
],
[
0.03916851,
-0.38704549,
-0.07472343
],
[
0.22998007,
-0.08963725,
-0.14605766
],
[
0.91110886,
0.19819462,
0.92843172
],
[
-0.95549691,
-0.39358906,
-0.45909012
],
[
-0.32830873,
0.03163882,
0.05436931
],
[
0.786876,
-0.40109774,
-1.14030751
],
[
0.59750579,
-0.00722796,
0.89436587
],
[
0.03269367,
-0.25780308,
0.62022637
],
[
0.56014915,
-0.04365031,
-0.47335555
],
[
-0.22118188,
-0.11236079,
-0.14985566
],
[
-0.96679027,
0.31633545,
0.8827846
],
[
-0.40295121,
-0.32522676,
0.12428295
],
[
-0.7115574,
-0.92499601,
0.02994828
],
[
0.28897948,
0.35425215,
-0.58928972
],
[
-0.59257711,
0.48641651,
0.2600916
],
[
0.20030788,
-0.32581416,
-0.14829388
],
[
-0.95790597,
-0.85866752,
0.15064162
],
[
-1.1050808,
-0.18435108,
-0.52957383
],
[
-0.00276762,
-0.6540661,
0.30137661
],
[
0.04014754,
-0.57918106,
-0.02086755
],
[
-0.02822527,
0.11237883,
0.14533338
],
[
0.13008127,
-0.33444877,
0.22082619
],
[
0.26047342,
-0.17326181,
-0.32396066
],
[
-0.32104446,
0.53815039,
-0.37609668
],
[
-0.94448488,
0.33670651,
0.437243
],
[
0.10467484,
-0.46164458,
0.48702859
],
[
0.16487201,
1.05507176,
-0.91169924
],
[
0.55442598,
0.99003794,
-0.54593885
],
[
0.22370961,
0.85948231,
0.42367514
],
[
0.0686271,
-0.32980786,
0.51824879
],
[
0.68469994,
-0.69395556,
-0.6767451
]
] |
[
[
0.009645811372708304,
-0.004564766352880737,
0.0028214072788946792
],
[
-0.004564766352880737,
0.014640821071454247,
0.010058395523181012
],
[
0.0028214072788946792,
0.010058395523181012,
0.026319177693995225
]
] | true
| null | null | null | null | null | 2.629743
| 1.038728
| null |
CO_6062585831899671762999080
|
6062585831899671762999080230669582043676025260925763912570284344830520941610969244017894771859531559960496478047727542839085526062296393958141315539376505
|
4679134438705443395139998509555768528709113355353022453869172898685842648068411425276168720582812610640659763195391401874928358799885115845046105623287984
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.22079834,
1.68532739,
8.97643829
],
[
0.95010828,
10.47570567,
6.31101523
],
[
1.83030225,
5.68789127,
4.14688175
],
[
2.23947499,
6.90549479,
0.99910542
],
[
10.81871486,
5.44027419,
10.28968906
],
[
9.0767251,
8.53670476,
5.00393805
],
[
7.55369671,
0.16621143,
7.83180807
],
[
5.89862682,
2.48812341,
6.09390081
],
[
9.66518052,
2.58261515,
0.23082748
],
[
9.65784917,
0.62365361,
5.23189236
],
[
1.44884464,
9.87277732,
9.71449975
],
[
5.89263518,
6.44326032,
4.6553409
],
[
4.43196203,
10.37667565,
5.99123513
],
[
6.34217183,
2.94231401,
9.96578172
],
[
5.23635122,
6.41045991,
9.53898371
],
[
10.99893278,
6.05297224,
7.16063787
],
[
7.30466887,
5.07957538,
1.28022297
],
[
3.94227266,
1.07472383,
2.95434532
],
[
8.2299157,
7.8125697,
8.03441648
],
[
10.09996972,
5.9601558,
2.28042928
],
[
2.50450016,
2.10338884,
5.82129742
],
[
4.22577712,
9.47418037,
0.25923339
],
[
0.50080083,
2.7993344,
3.42456905
],
[
9.22446483,
10.54442665,
10.86792397
],
[
2.76373717,
7.67603955,
7.0274292
],
[
3.27023314,
1.08932275,
10.95753132
],
[
3.03131421,
4.10845542,
8.48144964
],
[
3.57874452,
4.12415093,
0.6727841
],
[
7.22279032,
8.18581463,
0.28190744
],
[
7.45859589,
10.97569655,
2.24285449
],
[
3.40710919,
8.54729744,
3.72931562
],
[
8.64768055,
3.83891588,
5.00307168
],
[
0.85670237,
5.34412516,
8.72212884
],
[
7.56938485,
7.29576033,
5.23253554
],
[
5.85947302,
0.28805746,
6.60381649
],
[
10.51691963,
9.91751104,
5.42662242
],
[
3.74651705,
8.23466324,
1.79626352
],
[
0.17846672,
4.83108796,
3.21653402
],
[
10.11679172,
2.4039777,
4.46817423
],
[
3.4788155,
6.0834118,
8.03920752
],
[
9.81152071,
7.64237628,
6.74919197
],
[
7.94648851,
9.51711223,
7.06635833
],
[
1.28421403,
6.4842171,
5.95637988
],
[
8.29765815,
8.55421719,
9.94977714
],
[
9.2736276,
0.6707518,
7.15682899
],
[
1.33557168,
8.59391469,
8.09189696
],
[
3.37680411,
5.91186676,
10.98414036
],
[
2.8322668,
0.13399188,
6.53585901
],
[
9.59614435,
4.82880007,
0.5472512
],
[
1.78536664,
3.90515093,
4.98175581
],
[
2.81940775,
3.15927798,
10.26819543
],
[
5.11095246,
1.60102533,
10.48495183
],
[
8.74953548,
0.74401899,
1.12541643
],
[
5.54663409,
3.94640761,
0.78298086
],
[
8.54980093,
9.50153489,
1.14449121
],
[
10.99811252,
9.77819789,
10.36865728
],
[
2.72141915,
5.16267469,
2.28347478
],
[
2.20809134,
8.66278613,
11.09800733
],
[
6.68627466,
4.31397167,
5.44569889
],
[
10.04817101,
7.40344012,
3.67433138
],
[
8.37827889,
10.47574283,
3.99518665
],
[
1.36607502,
0.8385045,
10.25698812
],
[
3.43228776,
10.62866606,
10.02813583
],
[
9.81844691,
6.26838904,
8.89820933
],
[
9.68504643,
4.73236588,
6.37913812
],
[
8.2602474,
6.89598669,
1.48199253
],
[
6.06941833,
9.70642711,
1.17261274
],
[
5.97876617,
5.87859028,
2.75789939
],
[
5.30238789,
8.56509231,
4.68777616
],
[
2.27925237,
9.0486328,
5.47865803
],
[
10.00531585,
1.10341105,
10.29514435
],
[
6.69625339,
6.09695061,
10.88939778
],
[
4.2462094,
8.93528347,
7.29161711
],
[
0.41023195,
11.15003535,
8.12216736
],
[
5.0742812,
4.35720886,
9.32592549
],
[
2.12837288,
1.63755905,
3.6379795
],
[
1.59503415,
2.70713938,
7.71415986
],
[
0.31513849,
6.54351314,
0.56208781
],
[
3.48142934,
11.10831733,
1.30742488
],
[
5.97127269,
0.81112596,
2.67537404
],
[
4.36840631,
2.00406448,
4.83428493
],
[
6.54858345,
6.90625274,
8.11563837
],
[
7.79645444,
11.26137436,
9.71981263
],
[
3.70429895,
6.64125522,
4.74325437
],
[
0.45744185,
0.97811663,
5.55303109
],
[
1.69170853,
7.41950792,
3.00724718
],
[
8.63000022,
4.68395199,
3.09432781
],
[
10.79915133,
3.42835051,
10.01848917
],
[
3.39297512,
2.26263871,
1.4118787
],
[
7.88491716,
3.28117964,
11.12545657
],
[
11.14598571,
2.64372709,
1.61550959
],
[
3.74979639,
10.5411787,
4.04457681
],
[
7.76646681,
1.88966445,
5.38846155
],
[
5.28948727,
8.15678617,
10.47717818
],
[
6.76804966,
2.31134434,
8.02418283
],
[
3.9828064,
3.21592392,
7.00554255
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4461"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180897032347882402259250
|
11808970323478824022592506356197831915427911718932101775868809397576027982320233507851902686151421306830243810571220572311821487339753962656049443366704954
| 2025-04-16T16:52:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.864171
|
[
[
-0.41827959,
-0.02978329,
-0.37011821
],
[
-0.7885542,
0.05907581,
-1.20802925
],
[
0.29879929,
-1.2781559,
-0.47679467
],
[
0.1271845,
0.29800012,
-0.46275525
],
[
-0.44392081,
-0.49921531,
0.14764051
],
[
-0.80807723,
-0.45345275,
0.1010993
],
[
0.33927299,
0.38321139,
-1.22613686
],
[
0.5481512,
-0.13000737,
1.68268033
],
[
0.2018305,
1.13213263,
1.5167594
],
[
0.8395872,
-0.91675406,
-0.35899323
],
[
-1.20035739,
0.93826348,
0.55616512
],
[
0.8892295,
-0.13598046,
0.06237889
],
[
1.16889679,
-0.39907147,
0.71573371
],
[
0.21746449,
0.24885134,
0.02282256
],
[
1.11143869,
0.9178496,
0.02809774
],
[
-0.59453539,
-0.40035422,
0.50924627
],
[
0.35016485,
1.20750286,
1.36843311
],
[
-0.59691235,
-0.24807508,
1.25306993
],
[
-0.26857288,
-0.45249525,
-0.01126416
],
[
-0.6383788,
-1.31973855,
-0.26135478
],
[
0.65672423,
-1.21409162,
-0.81707929
],
[
0.73888803,
-1.45942971,
-0.42190438
],
[
-0.04031156,
-0.27536848,
0.7470591
],
[
0.50782381,
-0.64668807,
0.36889889
],
[
-0.09530394,
1.06577035,
-0.62085527
],
[
0.17680744,
0.63462199,
-0.07897137
],
[
0.49143823,
0.49617434,
1.24114431
],
[
0.92229904,
0.6430337,
0.53388925
],
[
-0.00756434,
0.50752986,
-0.06895168
],
[
0.55731884,
-0.95318799,
0.21232413
],
[
0.51821026,
1.26686914,
0.77375748
],
[
0.26565178,
1.36171308,
-0.16227439
],
[
-0.15535784,
-0.67117213,
0.53235799
],
[
0.52405617,
0.70713178,
-0.5792244
],
[
-0.84101067,
0.5393798,
-0.42929041
],
[
-0.21214246,
0.3370108,
0.13514702
],
[
-0.47050423,
-0.55966279,
0.2213675
],
[
-0.1929297,
0.70940567,
0.35438255
],
[
0.20003706,
0.49308718,
-0.44137282
],
[
0.05845684,
0.79041727,
-0.03276838
],
[
0.1723254,
-0.48078172,
-0.1112685
],
[
0.51968387,
-1.38457054,
-0.26346996
],
[
0.64388377,
0.08946481,
-0.8867413
],
[
0.2652227,
-0.26825134,
0.25018699
],
[
0.5945683,
0.02494693,
0.87051099
],
[
0.36685028,
-0.21879355,
-0.41341894
],
[
-0.87035144,
0.02668137,
0.4108972
],
[
0.69712327,
0.52590694,
-0.03852877
],
[
-0.32980057,
0.63559557,
-0.44877902
],
[
-0.07932159,
0.02875007,
0.49533249
],
[
-0.40972858,
-0.03268714,
-1.02402704
],
[
-0.085358,
-0.37180983,
0.57648458
],
[
0.49629357,
0.65458624,
-0.41925114
],
[
-0.75954367,
-0.36779663,
-0.68497752
],
[
-0.28775237,
-0.72820437,
0.09825363
],
[
0.12197908,
-0.14696293,
-0.21852
],
[
-0.08303533,
0.16298948,
-1.01889095
],
[
0.58453387,
-0.4870328,
0.60795109
],
[
-0.34144084,
-0.69783308,
-0.75552287
],
[
0.16001897,
0.22033769,
0.312741
],
[
-0.10522586,
0.1284701,
0.37573119
],
[
-0.21369913,
-0.0509871,
-0.81282586
],
[
-0.03229018,
-0.32968851,
0.12525115
],
[
0.36004107,
-0.11542109,
-0.74972305
],
[
0.20125987,
0.11193793,
0.16741694
],
[
1.26282833,
-0.24438787,
0.41809361
],
[
-0.40136413,
-0.47764609,
-0.12414695
],
[
0.35296215,
-0.68913928,
0.37201793
],
[
-0.45085544,
-0.17735561,
0.08617702
],
[
0.13395053,
-0.97494667,
-0.4198816
],
[
0.29924233,
-0.33266929,
0.07898182
],
[
0.06503344,
-0.26743544,
-1.35321673
],
[
-0.41276194,
0.20687468,
0.06780577
],
[
-0.56666762,
0.24731203,
0.32012465
],
[
0.68403888,
-0.57480838,
0.30252225
],
[
0.22420299,
0.90296105,
-0.10735169
],
[
-1.42026339,
-0.14174364,
0.44544073
],
[
0.62149918,
1.20059655,
-0.31489972
],
[
0.14507873,
0.36883929,
0.80018764
],
[
-0.29567639,
0.08238764,
0.16857693
],
[
-0.25618624,
-0.23689157,
-0.49101157
],
[
-0.29750293,
-0.46548842,
0.67011118
],
[
-0.52560082,
-0.03951474,
0.60577466
],
[
-0.96985115,
0.45905023,
0.26961604
],
[
-0.36109723,
0.33908021,
0.52903651
],
[
-0.83241097,
0.45639681,
-0.71347472
],
[
0.08463892,
-0.04940162,
0.44869635
],
[
0.60716507,
0.15515428,
-1.4925971
],
[
-0.25326271,
-1.01839279,
-0.31779565
],
[
-0.16185151,
-0.37416459,
-0.26432256
],
[
-0.30127893,
-0.30817192,
-0.18786708
],
[
0.32296439,
0.34061299,
-0.97905318
],
[
-0.45838143,
-0.89127832,
-0.06186564
],
[
-1.4701713,
1.00157172,
0.1893965
],
[
-1.30226431,
1.36498216,
-0.22736633
],
[
0.3832697,
0.51804746,
-0.20599669
]
] |
[
[
0.05426421520655359,
0.0006113342232586896,
-0.00022867963197281978
],
[
0.0006113342232586896,
0.027946745308043884,
0.006947511426325764
],
[
-0.00022867963197281978,
0.006947511426325764,
0.03522336174261569
]
] | true
| null | null | null | null | null | 1.903423
| 0.971434
| null |
CO_2376279770008793010719387
|
237627977000879301071938700626287728497628723536479629093842266070351524633075594817704162162333572973016292463467080362212117899178772849184208339797115
|
3379831730621680271040718753261454135380719781898446688954068006535681548873703632129093112235590404858552989327071523334006867797697115294212439889843267
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25173302,
1.43723559,
8.47980277
],
[
1.07286533,
10.30415995,
6.50024876
],
[
1.87551883,
5.66841487,
4.19822116
],
[
2.39095721,
7.00524447,
1.13580733
],
[
11.31430829,
5.0600787,
10.27676068
],
[
9.28984971,
8.59016325,
4.75755113
],
[
7.52758901,
0.5524901,
8.31605756
],
[
5.93128357,
2.62099548,
6.07410253
],
[
9.65610181,
2.34526842,
11.29741242
],
[
9.62358985,
0.72321329,
5.31825096
],
[
1.45388856,
9.77311625,
9.74637703
],
[
6.01838754,
6.49204163,
4.41004196
],
[
4.42309213,
10.66216391,
6.03524183
],
[
6.01555368,
2.70351506,
10.07370079
],
[
5.17381708,
6.41844113,
9.63259038
],
[
10.86903755,
6.11580253,
7.15245635
],
[
7.22949503,
4.78254978,
1.13036666
],
[
3.93349033,
1.04422377,
2.96617597
],
[
8.36688374,
8.05100577,
8.3680389
],
[
10.20127188,
5.98229725,
2.04317194
],
[
2.36260682,
2.14984136,
5.97198294
],
[
4.26039026,
9.74063692,
0.2167308
],
[
0.72137031,
2.67809132,
3.03997236
],
[
9.22398502,
10.42670899,
10.98007169
],
[
2.97609465,
7.50531182,
6.87208859
],
[
2.56498954,
1.21792743,
11.2139518
],
[
2.8701817,
4.10794106,
8.54462899
],
[
3.57817216,
4.17292499,
0.62019164
],
[
7.16988267,
8.07883308,
0.5269236
],
[
7.40286866,
11.13521165,
2.26595385
],
[
3.59782372,
8.48879878,
3.76312946
],
[
8.69946023,
3.82107524,
4.73936833
],
[
1.01819741,
5.27381204,
8.37721131
],
[
7.71362443,
7.33356772,
5.08927064
],
[
6.10116418,
0.27909511,
6.7703712
],
[
10.64989061,
10.09240305,
5.40586793
],
[
3.73436395,
8.56006403,
1.73564272
],
[
0.29177503,
4.73475403,
3.10076198
],
[
10.27925058,
2.29498368,
4.24208329
],
[
3.59012653,
6.08644891,
8.14450312
],
[
9.77599565,
7.87256591,
6.77637915
],
[
7.97514412,
9.99000521,
8.15377466
],
[
1.20581705,
6.4776676,
6.02139225
],
[
8.30393574,
8.67982985,
10.30862164
],
[
9.27600284,
1.117735,
7.19037137
],
[
1.7049172,
8.69935282,
8.01264312
],
[
3.81845313,
6.15484949,
11.26649418
],
[
2.76546448,
0.12692349,
6.74142159
],
[
10.06423801,
4.37370095,
0.5289508
],
[
2.01125127,
3.70669141,
4.73233381
],
[
1.99903971,
4.15773127,
10.6460823
],
[
3.9118382,
2.32887342,
10.29724847
],
[
8.64784154,
0.71694657,
1.01977132
],
[
5.55318971,
3.68395821,
0.81231432
],
[
8.5225111,
9.55982034,
1.34578674
],
[
11.0403722,
9.82826136,
10.84551537
],
[
2.92652696,
5.2248856,
2.28652084
],
[
2.29930363,
8.4814553,
10.95538052
],
[
6.72839884,
4.45567716,
5.45805422
],
[
10.15976426,
7.43178405,
3.44999505
],
[
8.47753392,
10.5866443,
4.02633974
],
[
0.90697091,
0.93127427,
10.26860624
],
[
3.17791441,
10.85742669,
10.11221606
],
[
10.0434663,
6.33807937,
9.12432009
],
[
9.86304966,
4.79802029,
6.06290803
],
[
8.41806556,
6.65016319,
1.23697161
],
[
6.08738926,
10.00727666,
1.13914094
],
[
6.12803709,
5.88736592,
2.58021668
],
[
5.54717734,
8.31702862,
3.83391955
],
[
2.33847578,
9.11820032,
5.43660205
],
[
9.37006996,
0.85588675,
9.78335385
],
[
6.52920131,
6.12252424,
11.17682203
],
[
4.53100338,
8.79429015,
6.77237676
],
[
0.33426742,
10.78298667,
8.28503952
],
[
4.826831,
4.42015698,
9.46195522
],
[
1.92468081,
1.19934946,
3.9006812
],
[
1.66996293,
2.57625395,
7.87884962
],
[
0.44565265,
6.23042111,
0.68388513
],
[
3.39668283,
11.29061695,
1.2635248
],
[
5.89516892,
1.05511328,
2.60397906
],
[
4.42090904,
1.75763066,
4.99131489
],
[
6.71252693,
7.08118078,
8.30714234
],
[
6.54409605,
0.78587828,
10.0099681
],
[
3.86609752,
6.52965767,
4.94232965
],
[
0.41985119,
1.01962652,
6.20252809
],
[
1.96832213,
7.38460101,
3.15820779
],
[
8.64755513,
4.52045025,
2.84115732
],
[
10.68881816,
3.11552597,
9.75771678
],
[
2.90134058,
2.54842608,
1.73375816
],
[
7.793262,
3.27022521,
11.05612912
],
[
11.26745402,
2.12395742,
1.36631929
],
[
4.002927,
10.54477753,
4.08725772
],
[
7.83048863,
2.10923942,
5.20992935
],
[
5.51234849,
8.28629472,
10.58235142
],
[
6.80622538,
2.48586713,
8.07028527
],
[
3.94020898,
3.14501985,
7.04624679
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2174"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1181136984223795353090761
|
11811369842237953530907616577226570906191890264122483594568190714854481762009552878724341490231775998233960072202494288140742202822618129998666565647185470
| 2025-04-16T17:10:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.581246
|
[
[
0.11729837,
0.4117437,
-0.10518088
],
[
0.8351415,
0.22418519,
-1.07622867
],
[
-1.42080101,
-1.1910713,
0.62021024
],
[
-2.38899243,
-2.03271504,
-0.27846372
],
[
0.56691783,
-0.30495654,
1.8659999
],
[
0.25604548,
-0.14125284,
-0.09798925
],
[
0.49251372,
0.67136305,
2.23373529
],
[
-0.44291545,
0.60194763,
0.76863415
],
[
1.18086301,
-0.62406541,
0.29589262
],
[
0.96295879,
2.08497559,
-0.08592381
],
[
1.60106538,
-1.81490328,
-0.61850108
],
[
0.96791519,
-0.32405074,
0.05226795
],
[
-1.02941811,
-0.82666825,
-0.30343366
],
[
0.62456296,
1.57522239,
-2.85663731
],
[
0.51276942,
-0.48576405,
0.32838039
],
[
0.50320328,
-0.22376286,
-0.72799819
],
[
-0.06028293,
-0.53593134,
-0.33542973
],
[
0.27787619,
-0.87315438,
0.63013656
],
[
0.22836882,
-0.93430263,
0.73297744
],
[
0.4674753,
-1.02237832,
-0.86960107
],
[
-0.43031942,
0.98073792,
0.34453617
],
[
-0.70349799,
0.11160367,
0.2543984
],
[
-0.81387118,
0.86094558,
0.36687612
],
[
0.53793808,
1.07188331,
-1.5948173
],
[
-0.68047756,
0.05141757,
-0.14468441
],
[
0.72290957,
-0.70428422,
0.00269553
],
[
0.42824706,
-0.02984692,
-0.2301583
],
[
-0.58188365,
1.43289615,
-0.5450641
],
[
-0.36432825,
0.7847707,
0.91532614
],
[
-1.07267052,
0.10235821,
-0.8421023
],
[
1.45222811,
1.22245959,
1.29657986
],
[
0.53918704,
0.3801663,
-0.0822643
],
[
-0.22153861,
0.02297397,
0.3406628
],
[
-1.20161343,
-0.27010146,
-0.17921054
],
[
0.14663536,
-0.20511534,
-0.69420676
],
[
-0.07486536,
-0.00074255,
-0.16671791
],
[
1.16122804,
1.27927129,
1.04824578
],
[
1.13673878,
-0.27933176,
1.05080249
],
[
0.19413459,
-0.07168763,
0.2985603
],
[
-0.41636357,
0.75326386,
-0.12258051
],
[
-0.06493428,
0.03350145,
1.00567184
],
[
-0.07909496,
0.44237295,
-0.34317333
],
[
0.43979969,
0.03492482,
-0.64549645
],
[
0.16437399,
0.492041,
-1.27099492
],
[
-0.27144932,
-0.25416032,
0.66651031
],
[
-0.51226483,
-0.07763066,
0.2668831
],
[
0.78588898,
-0.86906402,
-0.4168214
],
[
-0.31214963,
-1.08589894,
0.1622525
],
[
0.18198732,
0.73972474,
-0.4982938
],
[
-0.1006548,
0.68232083,
-0.37500614
],
[
0.36746708,
0.28516462,
-0.25657748
],
[
-1.83800192,
-1.97951027,
0.76287505
],
[
0.02046703,
0.58232517,
-0.58567006
],
[
0.01653495,
0.03119091,
-0.03734622
],
[
-0.41326429,
-0.61696209,
1.71315959
],
[
-0.68844307,
-0.2115252,
0.0038853
],
[
0.42528652,
0.57828225,
0.07819581
],
[
-0.09863916,
1.80978491,
-1.23751149
],
[
0.22944632,
-0.53966406,
-0.31954232
],
[
-0.17587476,
0.37320969,
-0.00962275
],
[
-0.36190644,
-0.13427052,
0.4191251
],
[
-1.39854908,
0.87055891,
-0.05575472
],
[
0.38097046,
0.21455333,
0.67135151
],
[
-0.22132485,
0.08810564,
-0.86740781
],
[
-0.16662117,
0.02493078,
0.43617874
],
[
0.43154837,
1.27773376,
-0.0380824
],
[
0.12077884,
-0.30187684,
-0.17582654
],
[
-0.63611198,
0.36129824,
0.75210274
],
[
0.03973504,
-0.37729824,
-0.01529259
],
[
0.21364206,
-1.10518605,
0.3127783
],
[
-0.71648321,
-0.48909637,
0.28893505
],
[
-0.45858036,
-0.1025705,
0.05687569
],
[
-0.08529845,
0.21984678,
-0.68610171
],
[
-0.64869739,
0.55038755,
1.04476529
],
[
-0.58945094,
-0.23497726,
0.54207717
],
[
0.26299478,
-0.18959657,
-0.06224063
],
[
-0.54189127,
0.44465331,
0.07173312
],
[
-0.53830883,
-0.26743476,
-0.4074544
],
[
0.06751588,
-1.37508158,
-0.74114506
],
[
0.78891694,
-0.14219735,
0.14176257
],
[
0.27052109,
0.49613302,
0.31588674
],
[
0.51238957,
0.44735781,
0.05510752
],
[
0.50088568,
-0.17541253,
-0.97579375
],
[
-0.43822927,
-0.14306241,
-0.04447829
],
[
0.66433419,
-0.94310647,
0.50981821
],
[
-0.13002426,
-0.65576261,
-0.28725144
],
[
-0.17763203,
0.25094487,
-0.56988892
],
[
-0.09365093,
0.52138943,
-0.36535053
],
[
-0.07000638,
0.90580167,
0.18019728
],
[
0.87091507,
-0.50388422,
0.98074462
],
[
-0.38848502,
-0.26175505,
-0.27268382
],
[
0.31136243,
-0.04340201,
-0.23841742
],
[
-0.72555073,
-0.42949956,
0.21797449
],
[
0.9825297,
-0.96481179,
-0.92270682
],
[
-0.43913396,
-0.33454954,
0.07479573
],
[
0.34626046,
0.42775493,
-0.52266109
]
] |
[
[
0.018043656239076236,
-0.010435773523927333,
0.0041342213111889145
],
[
-0.010435773523927333,
0.014419188434084533,
0.004336994255059349
],
[
0.0041342213111889145,
0.004336994255059349,
0.02281683704868102
]
] | true
| null | null | null | null | null | 3.321413
| 1.072123
| null |
CO_1050655000957111279098203
|
10506550009571112790982036797359136666280838486562997670996208800349094284264059804016535104739089586742830719228585688839869335203887192575834445815389962
|
4489477845623723128198417139211560039478418226399168486684083519578504961380359521876214740136285046810408909587507483739980698690979157820241682517616105
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0511757,
1.56024472,
8.83108763
],
[
1.06041393,
10.39719109,
6.47262731
],
[
2.03493989,
5.66607554,
4.09408264
],
[
2.38570211,
7.09599372,
1.0505221
],
[
10.91966479,
5.32330337,
10.22791377
],
[
9.23731254,
8.54015824,
4.85525525
],
[
7.49508736,
0.21223773,
7.76084124
],
[
5.85372916,
2.56630275,
6.14716715
],
[
9.68296248,
2.5712933,
0.26645632
],
[
9.73299083,
0.46801843,
5.22479859
],
[
1.32098715,
10.10181077,
9.85638913
],
[
5.90866865,
6.57370096,
4.52459177
],
[
4.52573945,
10.31409552,
5.95509217
],
[
6.34001809,
2.84508324,
10.02171855
],
[
5.14368455,
6.42411066,
9.53830008
],
[
10.85311546,
5.93579602,
7.11687136
],
[
7.34461811,
5.00723461,
1.31436434
],
[
3.93427422,
1.0559357,
2.94400801
],
[
8.19602199,
7.86272563,
8.12039066
],
[
10.23164131,
6.15896721,
2.14616946
],
[
2.49721435,
2.02740086,
5.80506908
],
[
4.23114472,
9.59960621,
0.30198805
],
[
0.46315828,
2.77846593,
3.34151573
],
[
9.10129471,
10.58965093,
10.93904251
],
[
2.86761148,
7.63112819,
7.03438294
],
[
3.13354029,
1.24704449,
11.02929372
],
[
2.80456412,
4.05213419,
8.55163972
],
[
3.76725138,
4.11404916,
0.79039084
],
[
7.18710427,
8.0450334,
0.27555077
],
[
7.49090868,
10.93118569,
2.32059945
],
[
3.31363699,
8.58560322,
3.6928177
],
[
8.51085345,
3.80252933,
4.81840611
],
[
0.91863728,
5.21046081,
8.63460387
],
[
7.64878235,
7.42398615,
4.9678046
],
[
5.7739127,
0.36061395,
6.71044649
],
[
10.62662232,
9.9503426,
5.59083928
],
[
3.87568447,
8.13071959,
1.78704285
],
[
0.08625278,
4.8557874,
3.08874869
],
[
9.96620454,
2.26311059,
4.11374315
],
[
3.57418665,
6.00895172,
8.15125406
],
[
9.70912456,
7.52865557,
6.60669431
],
[
7.86123613,
9.59123764,
7.30957139
],
[
1.20409065,
6.45806714,
6.1537793
],
[
8.30563166,
8.54061289,
10.06611759
],
[
9.29031309,
0.85987555,
7.08209304
],
[
1.70864372,
8.86772729,
8.07077278
],
[
3.44899239,
5.99068599,
11.13146633
],
[
2.90225374,
0.17337046,
6.51469461
],
[
9.79005155,
4.63650926,
0.62424365
],
[
1.80199899,
3.80152157,
4.9465899
],
[
2.71592035,
3.29293632,
10.42319196
],
[
4.97430629,
1.71761207,
10.48650126
],
[
8.70056667,
0.71697241,
1.1945497
],
[
5.65661254,
3.88217256,
0.99952994
],
[
8.51944839,
9.49845926,
1.08079239
],
[
10.99285878,
9.94566474,
10.81080887
],
[
2.77773211,
5.02037145,
2.30984284
],
[
2.22790673,
8.61972987,
11.2444113
],
[
6.4917346,
4.55374315,
5.41365711
],
[
10.229862,
7.51201756,
3.58472596
],
[
8.61544107,
10.46783107,
3.98986561
],
[
1.41051881,
0.80830275,
10.11515018
],
[
3.36767306,
10.65536063,
10.08061443
],
[
9.7833525,
6.29609047,
8.98160094
],
[
9.88541725,
4.62398354,
6.024232
],
[
8.39362307,
6.74524905,
1.37830437
],
[
6.08649468,
9.73159775,
1.24819863
],
[
6.18593132,
6.03730211,
2.69322307
],
[
5.17384382,
8.66563619,
4.6256244
],
[
2.33903886,
9.09735984,
5.48942269
],
[
9.99244831,
1.08563272,
10.20013711
],
[
6.69465524,
6.14137899,
10.97473637
],
[
4.4040876,
8.85725595,
7.31873553
],
[
0.34413965,
10.96144534,
8.1855008
],
[
5.22076617,
4.3847527,
9.40808422
],
[
2.02587375,
1.57391587,
3.74377337
],
[
1.5515775,
2.54372352,
7.78513735
],
[
0.36791392,
6.46065945,
0.60508708
],
[
3.43624302,
11.28265148,
1.29752467
],
[
5.90741288,
0.75491598,
2.68226626
],
[
4.3985624,
1.88742154,
4.84293641
],
[
6.52445876,
6.85003766,
8.15367077
],
[
7.5192227,
0.00483228,
9.74629331
],
[
3.74227708,
6.60552533,
4.80714352
],
[
0.37424057,
0.98863771,
5.67047639
],
[
1.7210259,
7.46986279,
3.1023412
],
[
8.56272818,
4.57297065,
3.01995747
],
[
10.8573833,
3.31065222,
9.97831107
],
[
3.27238055,
2.31516852,
1.45938135
],
[
7.84818494,
3.39165999,
11.12084351
],
[
11.28113525,
2.41170105,
1.52024574
],
[
3.64953915,
10.59302204,
3.9539251
],
[
7.64993581,
2.06909327,
5.26984534
],
[
5.22160637,
8.25272265,
10.59182644
],
[
6.85532471,
2.35780638,
8.04176165
],
[
3.92888283,
3.03540304,
7.15274763
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5862"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1180986483150430248237835
|
11809864831504302482378351914237265794636123330726935388837424641355959621978253782795365346207030397856001441035612193804761609286287875288807979440441211
| 2025-04-16T20:33:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.852602
|
[
[
0.23971883,
0.14336202,
-0.04919041
],
[
0.76784347,
0.76918811,
-0.96458942
],
[
-0.2838366,
0.64722393,
0.78587316
],
[
-1.03226825,
0.11740232,
0.43846957
],
[
1.6308686,
1.39120396,
-0.76050241
],
[
-0.2716812,
0.22995249,
-0.16850986
],
[
0.23735014,
0.55144732,
0.50326374
],
[
1.24669839,
0.07623797,
-0.98245156
],
[
-0.67410275,
-0.37313338,
-1.13897659
],
[
0.54312707,
0.37243828,
-0.48920299
],
[
1.87704012,
-0.52631756,
-0.374452
],
[
0.31367066,
-0.39449515,
1.00852247
],
[
-0.9860678,
-0.0145586,
-0.5446194
],
[
0.37050376,
0.37752432,
-0.07438869
],
[
0.76863551,
-0.05766186,
0.87806919
],
[
1.12325184,
1.11078624,
0.00914261
],
[
-0.7094013,
-0.54571982,
-1.01357138
],
[
0.77528929,
1.18560084,
-0.66462793
],
[
-0.10821916,
-0.26795013,
-1.22764834
],
[
1.35381759,
1.06625094,
0.66669991
],
[
-0.61981775,
-0.48454316,
0.00212503
],
[
0.02207744,
0.70022345,
0.6643379
],
[
0.69163469,
0.34873798,
-0.1322009
],
[
-0.73452075,
0.33881896,
0.06317357
],
[
0.26216084,
-0.69418292,
-0.23802682
],
[
-0.29423906,
0.49432102,
0.40879549
],
[
-0.542112,
-0.30652232,
1.23415904
],
[
-0.25720558,
-1.18142653,
-0.00668108
],
[
0.30845945,
0.40016413,
0.60955469
],
[
-0.35222368,
0.56256436,
0.47552975
],
[
-1.324716,
0.98971853,
0.1596356
],
[
-0.04548953,
0.59452236,
-0.66659779
],
[
-0.65370631,
0.08872699,
-0.18445585
],
[
0.9382561,
0.37111894,
0.3138879
],
[
0.27848411,
0.1207144,
0.71224331
],
[
-0.42243981,
0.53904986,
-0.19862556
],
[
0.31334787,
-0.43201003,
0.72136618
],
[
-0.09608392,
-0.94646676,
-0.43552363
],
[
-0.20020212,
-0.39872314,
0.30939412
],
[
0.00100614,
0.25819848,
-0.57709156
],
[
-0.09191262,
-1.3457209,
0.97373338
],
[
0.02649129,
-0.08953318,
0.1016544
],
[
-0.66698064,
-0.09402225,
0.84025777
],
[
-0.43594064,
-0.55373178,
-0.12717963
],
[
0.51267454,
-0.52010404,
-0.73089229
],
[
-0.40564373,
0.03566642,
-0.38666166
],
[
-0.15948685,
0.35784407,
-0.25788326
],
[
-0.28392495,
0.60095499,
0.56879634
],
[
-1.18848655,
-1.2368346,
0.49074988
],
[
0.53182974,
-1.31350986,
0.64292455
],
[
-0.38711681,
-0.14087172,
-0.15818119
],
[
0.2214384,
-0.48017248,
-0.23954634
],
[
1.03096019,
0.33395916,
0.56382216
],
[
0.86682318,
-0.08470556,
-0.29814442
],
[
-0.38125301,
-0.08972938,
0.4308391
],
[
-0.44064007,
0.03852774,
0.87526895
],
[
0.3375687,
0.1498559,
-0.36277825
],
[
-0.06175854,
0.50762782,
-0.16860936
],
[
0.41962877,
-0.1506493,
0.32413995
],
[
0.24464641,
-0.18386538,
-0.40724825
],
[
0.53061397,
0.3016946,
0.43275713
],
[
0.52309791,
-0.20588696,
0.60426963
],
[
-0.76646202,
0.18877992,
0.14943959
],
[
0.43831163,
-0.32541506,
-0.11910131
],
[
-0.74867529,
-0.77315298,
-0.3908202
],
[
-0.43216282,
0.25387742,
-0.35172095
],
[
-0.33569807,
-1.06760668,
-0.55108168
],
[
0.26921781,
-0.3949327,
-0.41992114
],
[
0.12933774,
-0.12047531,
-0.84266584
],
[
-0.12262473,
-0.51817247,
-0.4555006
],
[
0.0230781,
-0.53275177,
-1.05409841
],
[
0.93405919,
0.49636628,
0.64383196
],
[
0.33672981,
-0.15777977,
-0.03747032
],
[
-0.56763775,
-0.28117422,
0.63687675
],
[
-0.33787026,
0.48765541,
0.15798294
],
[
0.11017667,
-0.04971495,
0.52547659
],
[
0.42245094,
0.58943697,
-0.26100616
],
[
-0.175435,
-0.01677727,
0.07558804
],
[
0.34682081,
-0.5795211,
-0.11129018
],
[
0.35327378,
-0.64424499,
-0.55894258
],
[
-0.989776,
-0.00789328,
0.339669
],
[
-0.33943679,
0.15750682,
0.89931571
],
[
-0.27625592,
0.44290838,
-0.19861947
],
[
0.79847982,
0.51027332,
0.30816038
],
[
-0.31500099,
-0.01718595,
-0.01637292
],
[
0.27754127,
0.91315387,
-0.67912102
],
[
-0.66325924,
-0.11630839,
-0.22249582
],
[
-0.6042277,
0.03011396,
0.23621623
],
[
-0.28352014,
-0.03237976,
-0.44459712
],
[
-0.34656649,
0.72669585,
0.76557189
],
[
-0.50218474,
-0.12396666,
0.76696419
],
[
-0.25286844,
-1.31003003,
-0.15078536
],
[
0.52247039,
-0.3893025,
0.21456012
],
[
-0.27567059,
-0.38308911,
-0.72645545
],
[
-0.22376639,
-0.14704009,
-0.64062083
],
[
-1.5007256,
0.24271241,
-0.33570593
]
] |
[
[
0.04460432690268352,
0.0024440293655294864,
0.0034078120970668954
],
[
0.0024440293655294864,
0.0369086248309335,
0.006066279630985363
],
[
0.0034078120970668954,
0.006066279630985363,
0.03352657943740232
]
] | true
| null | null | null | null | null | 2.274543
| 0.927551
| null |
CO_7091488075603455062041965
|
7091488075603455062041965510375192734370334225659417943749246806914567756412105497074391988831682076821324829968310352110734441976229644518590129516129906
|
8410849409712810214784354388929728715267757306667776175039230561587293357402948588221135195531418704182585174206773276903612411028231775138084209360224093
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30884473,
1.51291371,
8.27486785
],
[
1.02388088,
10.27504403,
6.31498952
],
[
1.96656911,
5.62499414,
3.92408125
],
[
2.29535857,
7.26701397,
0.70118796
],
[
11.23068329,
5.00531958,
10.16661342
],
[
9.09221951,
8.48159624,
4.78000913
],
[
7.83484462,
0.48669248,
8.32818075
],
[
5.76871369,
2.58220139,
6.70446732
],
[
9.77544016,
2.36496699,
0.11804735
],
[
9.73303025,
0.69687922,
5.18019075
],
[
1.28855551,
9.99577025,
9.61880617
],
[
5.74947554,
6.39604,
4.46960005
],
[
4.74662752,
10.65510175,
6.08878574
],
[
5.85901701,
2.38106334,
10.60163375
],
[
5.19877959,
6.37433145,
9.57393583
],
[
10.8107,
6.05421452,
6.93738782
],
[
7.24848823,
4.70231492,
1.39884926
],
[
4.11869711,
0.96039518,
3.18191238
],
[
8.48550845,
7.86519887,
8.54289229
],
[
10.16108211,
5.77707954,
2.03644819
],
[
2.53874928,
2.12559533,
5.89322681
],
[
4.66809934,
10.12779589,
0.08345042
],
[
0.88766864,
2.65186873,
2.9778905
],
[
9.32351955,
10.33301621,
11.13817886
],
[
2.84875163,
7.6769492,
6.65990717
],
[
2.3480573,
1.27849363,
0.08969776
],
[
2.82221986,
4.35392918,
8.506139
],
[
3.55968108,
4.31721136,
0.5892887
],
[
7.16897891,
8.01451703,
0.59705432
],
[
7.4935624,
11.08724199,
2.37448393
],
[
3.52149336,
8.57363899,
3.38668858
],
[
8.21771105,
4.05238774,
4.78018939
],
[
0.91370315,
5.21147934,
8.21296782
],
[
7.27329349,
7.50046833,
4.95542174
],
[
6.27173058,
0.43673177,
6.81131767
],
[
10.62657394,
10.02964957,
5.303074
],
[
3.35644344,
8.95288144,
1.36541383
],
[
0.30314525,
4.78246085,
3.06533526
],
[
10.61959415,
1.73440779,
3.74384577
],
[
3.56144509,
6.26583196,
8.17797277
],
[
9.66406592,
7.889156,
6.64039021
],
[
8.13680741,
9.89366131,
8.24945125
],
[
1.17278835,
6.55722394,
5.76896124
],
[
8.47017334,
8.55316864,
10.455207
],
[
9.32403187,
1.25203335,
7.28792855
],
[
1.76432653,
8.90713135,
7.79535626
],
[
3.81514501,
6.25460823,
11.2392627
],
[
2.95704152,
0.06660779,
6.46769737
],
[
10.06439583,
4.46448045,
0.36327209
],
[
1.92215171,
3.75714032,
4.73800018
],
[
1.98118525,
4.40295748,
10.41153068
],
[
3.7445141,
2.42796542,
10.68117887
],
[
8.74480811,
0.63587854,
1.07397506
],
[
5.41304486,
3.71864817,
0.98907628
],
[
8.61428715,
9.40342631,
1.43407352
],
[
11.13463475,
9.88683741,
10.85880527
],
[
2.96888158,
5.23493264,
2.23567563
],
[
1.8803476,
8.20853536,
10.42118459
],
[
6.42978337,
4.28315031,
5.80235837
],
[
9.92900067,
7.22837443,
3.60295294
],
[
8.34202376,
10.51097649,
4.14500399
],
[
0.99941404,
0.86772126,
9.88430299
],
[
3.11419565,
10.78092469,
10.27563668
],
[
9.9386206,
6.36084747,
8.90327489
],
[
9.69365712,
4.85310536,
5.94583049
],
[
8.31592002,
6.49585368,
1.47385848
],
[
6.15778022,
9.87859867,
1.54807701
],
[
6.53718162,
5.05105799,
3.29940492
],
[
5.24697913,
7.73744413,
3.18698043
],
[
2.37418744,
9.10938605,
5.18669447
],
[
9.16127403,
0.8272231,
10.01539768
],
[
6.45396346,
6.01502855,
11.21278475
],
[
4.54293601,
8.83392421,
6.73503546
],
[
0.16603095,
10.7846895,
8.04971522
],
[
4.85331824,
4.39064781,
9.54531081
],
[
2.17194611,
1.31931275,
3.92977424
],
[
1.60905639,
2.62464053,
7.73606521
],
[
0.36748725,
6.31128816,
0.5383294
],
[
3.53651963,
0.24613065,
1.38888787
],
[
6.07462233,
1.16454474,
2.81185072
],
[
4.62651377,
1.80283738,
5.15327966
],
[
6.83087724,
6.89488399,
8.33683539
],
[
5.9294654,
0.37834912,
10.76522612
],
[
3.67108932,
6.48228303,
4.94453359
],
[
0.45672468,
1.02624457,
6.11413901
],
[
1.90905305,
7.42183218,
2.92806948
],
[
8.941189,
4.27266265,
2.81076535
],
[
10.71561866,
3.05742814,
9.64360996
],
[
2.69232712,
2.66727477,
1.76410413
],
[
7.75979518,
3.01304531,
0.04002594
],
[
0.33767897,
2.03600237,
0.96542165
],
[
4.44757733,
10.54549967,
4.0874723
],
[
8.15870449,
2.16604806,
5.04438489
],
[
5.5684991,
8.46467046,
10.7098449
],
[
6.6234668,
2.24657443,
8.69218971
],
[
4.04914817,
3.1558236,
7.29512973
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_145"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1181013078838019990031097
|
11810130788380199900310973503258918248977366352190966301098128803765207952320296997672561913046499553438268420088138221429234248806478579783168183570720759
| 2025-04-16T15:09:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.999918
|
[
[
0.49153609,
0.55993886,
-1.21048441
],
[
1.36680897,
0.23600573,
0.00218648
],
[
0.73995079,
0.34459139,
0.52427987
],
[
-0.10217458,
0.09092957,
1.3026501
],
[
1.15895992,
-0.12892765,
0.81076614
],
[
0.41648161,
-0.27107642,
-0.76306369
],
[
0.10498974,
-0.27983184,
-1.58304578
],
[
-0.25214588,
1.01382739,
0.45282344
],
[
0.14393779,
-1.21024591,
-1.22047606
],
[
0.51258168,
1.24388683,
0.33767927
],
[
-0.17297109,
-0.54356064,
-0.58291915
],
[
-0.13346206,
0.18339301,
0.81933869
],
[
0.26494415,
1.02831238,
1.01764404
],
[
0.00932472,
-0.08937077,
-0.0237532
],
[
0.45391775,
1.14964027,
-0.76570973
],
[
0.25944318,
-1.13938425,
-0.64748029
],
[
-0.37382055,
-0.37541509,
-0.16333774
],
[
0.00229885,
-0.11831647,
-0.62038171
],
[
-0.62454643,
-0.37592426,
0.57479428
],
[
0.2318978,
0.99923111,
0.09664642
],
[
-0.15098638,
-0.43532931,
1.32157046
],
[
0.34608513,
-1.41652239,
-0.01130711
],
[
0.91913647,
-0.49430693,
0.6323585
],
[
1.08395815,
-1.6163474,
-0.40496354
],
[
-0.01546033,
-0.11582392,
0.16476783
],
[
0.06827128,
1.45436432,
-0.29657662
],
[
-0.67705295,
0.00595026,
0.2498554
],
[
-0.44915889,
-0.46919866,
-0.45386636
],
[
-0.12148382,
-0.86630925,
-1.04547042
],
[
-0.02310633,
0.15184969,
-0.99448342
],
[
0.39697875,
-0.27881883,
0.81513796
],
[
0.30000908,
1.03603887,
-0.53545042
],
[
-1.07946246,
-0.54137841,
0.64898794
],
[
0.36561437,
0.01770231,
-0.01801597
],
[
-0.28645932,
-1.01145792,
0.22914087
],
[
-1.38455777,
-0.04364902,
-0.78374986
],
[
-0.07097523,
0.30027497,
-0.58579836
],
[
0.27979687,
0.40173315,
0.14077311
],
[
-0.16753802,
-0.70806884,
-0.20039609
],
[
0.29585607,
-0.33678152,
0.13581347
],
[
-0.75432955,
0.74091847,
-0.53383904
],
[
0.50924206,
-0.31987866,
0.30208752
],
[
-0.31356002,
-0.25562771,
-0.38520104
],
[
-0.03599023,
0.01812188,
-0.08910768
],
[
-1.16880787,
-0.02563377,
0.35201078
],
[
0.23924027,
0.18526585,
-0.40555821
],
[
-0.25044482,
-0.80208321,
0.13908626
],
[
0.88990666,
-0.41242647,
-0.46389723
],
[
0.10970913,
-0.71941006,
-0.50453931
],
[
-0.24659705,
1.73009628,
-0.71309065
],
[
-0.07297114,
0.44870218,
-0.19926707
],
[
0.18892643,
0.00387234,
0.20541319
],
[
-0.62265838,
-0.67026003,
0.43967527
],
[
0.81107457,
-0.06322026,
-0.33690352
],
[
0.10734894,
0.43168446,
0.24770818
],
[
-0.06505145,
0.93240359,
0.44173737
],
[
-0.45846834,
-0.21719147,
0.0851811
],
[
-0.97641518,
-0.25659409,
-0.21898847
],
[
-0.01022068,
-0.56066094,
0.17886074
],
[
-1.01814026,
-0.04204998,
0.95048932
],
[
0.38373795,
0.04120909,
0.42872136
],
[
-0.15534044,
-0.74852581,
0.01493993
],
[
0.22876926,
0.25703571,
0.28089173
],
[
-0.0667512,
-0.00742977,
0.00479218
],
[
-0.34499194,
0.16734464,
0.35508059
],
[
-0.28843019,
0.12147095,
0.58322425
],
[
-1.11075643,
0.38376996,
0.64336404
],
[
-0.16883339,
0.12388429,
-0.43734623
],
[
-0.57628258,
0.32982575,
-0.52874525
],
[
-0.06283649,
-0.46691445,
-0.11247012
],
[
-0.30104823,
0.92732512,
0.42605042
],
[
0.03012469,
0.79395441,
-0.24527456
],
[
-0.529662,
-0.78665861,
0.76596866
],
[
-0.12729948,
0.52965263,
1.44519338
],
[
0.61757669,
-0.52290377,
-0.00916272
],
[
-0.0468146,
-0.13034561,
0.49556373
],
[
-0.27099487,
-0.43868433,
-0.02345217
],
[
0.28918988,
-0.31126642,
-0.48210137
],
[
0.22313984,
0.38199398,
0.50015936
],
[
0.93984003,
-0.04370118,
0.03892399
],
[
0.04474963,
-0.51279057,
-1.28384414
],
[
0.13071282,
0.40396219,
0.16097016
],
[
0.4382983,
-0.04556963,
0.842787
],
[
-0.18274258,
-0.19746531,
0.0592154
],
[
-0.67381284,
0.13396944,
-0.62996137
],
[
-0.2496099,
0.28556208,
-0.46019189
],
[
0.57098279,
-0.6621789,
0.6068715
],
[
-0.16150056,
1.15566457,
0.51132152
],
[
0.34879963,
0.07324508,
-0.03611086
],
[
-1.4172746,
0.55945898,
-0.41213013
],
[
0.1722626,
-0.03874578,
0.23344916
],
[
-0.03859068,
-0.06353371,
-0.79519204
],
[
0.23752964,
0.61327894,
-0.12580577
],
[
0.26100724,
-0.90378022,
-0.1141783
],
[
-0.15063783,
1.33196171,
0.49364728
],
[
1.01554087,
-0.19739057,
-0.19036656
]
] |
[
[
0.029970669467154917,
0.0006856163332676187,
0.0009264528896064142
],
[
0.0006856163332676187,
0.025395056182809583,
0.01041774048086272
],
[
0.0009264528896064142,
0.01041774048086272,
0.027570392437722434
]
] | true
| null | null | null | null | null | 1.987848
| 0.924281
| null |
CO_1128632482633974222622048
|
11286324826339742226220480059065862919067107380606530246459999429954634073804522124245252916422335182359857434707121190292475860019025351297154645197178973
|
12670685896528471100702723124630040403733956993881092188845109415403485321454317054483420296916158481658801481123588486317964257813423966414644652230501117
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2974438,
1.47428844,
8.69003313
],
[
1.07557343,
10.30234315,
6.47661883
],
[
1.94582243,
5.60102183,
4.06372658
],
[
2.28303825,
7.09383181,
0.92401746
],
[
10.79682107,
5.29648542,
10.12573199
],
[
9.28058576,
8.52771658,
4.82296082
],
[
7.56465035,
0.27913782,
7.91289447
],
[
5.85942974,
2.37459768,
6.14064019
],
[
9.73155175,
2.55779596,
0.21046511
],
[
9.74341821,
0.51107662,
5.38661222
],
[
1.30074758,
9.9949441,
9.80632984
],
[
6.01392279,
6.46753049,
4.51114404
],
[
4.40594247,
10.39152915,
5.87763282
],
[
6.16829767,
2.85236089,
10.08518114
],
[
5.2238051,
6.42863682,
9.67189656
],
[
10.99467548,
6.0573817,
7.08650307
],
[
7.36122622,
4.97010688,
1.28144905
],
[
3.81207301,
1.03398945,
3.03307312
],
[
8.30108273,
7.94571142,
8.13987115
],
[
10.18643606,
6.01975762,
2.11636231
],
[
2.35518064,
2.11623882,
5.95875954
],
[
4.2366698,
9.70706813,
0.21637426
],
[
0.4257617,
2.77374513,
3.29173935
],
[
9.06935829,
10.67213415,
10.93444498
],
[
2.94744154,
7.62203872,
6.92905924
],
[
3.0020604,
1.18496659,
11.09056597
],
[
2.89716552,
4.18994775,
8.59912991
],
[
3.73659078,
4.21169018,
0.75012279
],
[
7.25846413,
8.21600392,
0.39020153
],
[
7.45926739,
11.03576289,
2.35965423
],
[
3.51603093,
8.46594651,
3.65647238
],
[
8.59181725,
3.75251503,
4.89142009
],
[
1.0114791,
5.47582213,
8.66380273
],
[
7.74095459,
7.31496256,
5.05233053
],
[
5.89901304,
0.36048003,
6.48161448
],
[
10.73119238,
10.01587295,
5.46061221
],
[
3.90777282,
8.24500995,
1.74255148
],
[
0.20674901,
4.81616105,
3.12691806
],
[
10.10573012,
2.30092149,
4.33527225
],
[
3.62312555,
6.20093391,
8.19891318
],
[
9.95709898,
7.68715984,
6.69560727
],
[
7.88115133,
9.70362395,
7.23845909
],
[
1.36251358,
6.42827676,
6.01396006
],
[
8.26984489,
8.67702114,
10.0452225
],
[
9.51319923,
0.884593,
7.3408405
],
[
1.69625825,
8.72963603,
8.077083
],
[
3.56247925,
6.12280034,
11.07374691
],
[
2.81843681,
0.12931459,
6.65903117
],
[
9.68137679,
4.72077495,
0.49433483
],
[
1.76451245,
3.63020221,
4.83604475
],
[
2.71052692,
3.28478493,
10.45893012
],
[
4.8853922,
1.53705007,
10.52834673
],
[
8.74525416,
0.83850371,
1.15312852
],
[
5.60659778,
3.85167613,
0.94410056
],
[
8.58182889,
9.53504034,
1.24663323
],
[
10.84743142,
9.63482457,
10.54516636
],
[
2.94530909,
5.25152613,
2.23985941
],
[
2.38057051,
8.72667845,
11.13456043
],
[
6.66646324,
4.3511258,
5.34306279
],
[
10.28455111,
7.60596152,
3.38250152
],
[
8.49731894,
10.49004843,
4.07950955
],
[
1.25187054,
0.87056804,
10.12375113
],
[
3.32155839,
10.73068742,
10.03825675
],
[
9.73368476,
6.28317308,
8.83037897
],
[
9.96284068,
4.70587433,
6.01178898
],
[
8.47464851,
6.80064716,
1.26454321
],
[
6.23205188,
9.8823892,
1.07704016
],
[
6.24801012,
5.88505277,
2.73165789
],
[
5.41768703,
8.4013053,
4.34924543
],
[
2.43238417,
9.07330075,
5.44877928
],
[
9.98498429,
0.94809468,
10.1622401
],
[
6.62400212,
6.03129439,
11.0728572
],
[
4.57406916,
8.82035356,
6.95556892
],
[
0.27838271,
10.79493391,
8.1745287
],
[
4.91429581,
4.35000282,
9.54333924
],
[
1.85455757,
1.39695258,
3.68977798
],
[
1.45589684,
2.78710018,
7.84426333
],
[
0.3113253,
6.40951299,
0.55159914
],
[
3.32452968,
11.18425739,
1.30147687
],
[
5.8115932,
0.77312223,
2.76414107
],
[
4.25387622,
1.93232894,
5.00092235
],
[
6.71110847,
6.81479834,
8.28172664
],
[
7.46517927,
11.24944536,
9.75230635
],
[
3.77641222,
6.52656096,
4.80337203
],
[
0.47723321,
0.96175722,
6.08609701
],
[
1.81748581,
7.3684164,
3.05766992
],
[
8.64783214,
4.65025042,
2.99852093
],
[
10.67080122,
3.27984105,
9.73377993
],
[
3.19911619,
2.39416597,
1.54922243
],
[
7.83712118,
3.10978653,
11.25061287
],
[
11.23717942,
2.44490196,
1.4560201
],
[
3.80877588,
10.52434763,
3.96429334
],
[
7.79947501,
1.88091475,
5.45320551
],
[
5.36863007,
8.35197643,
10.51831555
],
[
6.611381,
2.13616229,
8.13409047
],
[
3.80616136,
3.23499042,
7.1011157
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4081"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1181379912593888501708276
|
11813799125938885017082761085926135084788885088259564652666770278376325345401910358789814479851565167528530323775817102651590463128959029872371150421577035
| 2025-04-16T16:49:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.784829
|
[
[
0.74893563,
-0.2985251,
-0.59537627
],
[
0.16793554,
-1.15440272,
-0.98457805
],
[
-0.30699507,
-0.0560901,
-0.39886274
],
[
1.05049573,
0.53026558,
1.18773945
],
[
-0.19208284,
-0.09554169,
-0.34281371
],
[
-0.39095196,
-0.17812073,
1.14379599
],
[
0.01180355,
0.19581866,
-1.26124454
],
[
1.01088914,
-0.08056478,
-0.74427791
],
[
-0.73869941,
0.47261145,
-1.05381451
],
[
-0.77724298,
0.85910583,
-1.05943089
],
[
-0.1952907,
-0.73404659,
0.73855729
],
[
0.53393874,
0.70451321,
0.54125965
],
[
0.09089798,
-0.55057738,
0.23626589
],
[
0.95034872,
1.33024986,
0.38220336
],
[
0.71362382,
0.32413269,
-0.123559
],
[
0.29433519,
0.70568125,
0.74198809
],
[
0.62087483,
-0.27942234,
-0.67836127
],
[
0.72862464,
0.15672863,
-0.82282696
],
[
0.79340408,
-0.59790051,
-0.0952833
],
[
0.74011104,
-0.98342058,
-0.2841737
],
[
-0.67734885,
-1.06565026,
0.27106696
],
[
-0.79101841,
0.60355421,
-0.37835297
],
[
-0.21154159,
-0.49300437,
0.06381758
],
[
0.56714406,
-0.35389834,
0.13521022
],
[
0.50531661,
0.47374325,
-1.31818672
],
[
-0.02014982,
-0.56760622,
0.22699287
],
[
-0.48383684,
-0.5035601,
-1.13331151
],
[
-1.25183411,
0.05791644,
-0.10216462
],
[
0.87457982,
0.07158272,
-0.04498963
],
[
0.7378467,
-0.09390862,
0.56576602
],
[
0.58925238,
-0.03167816,
0.82458205
],
[
-0.65189101,
-0.35491018,
0.39142841
],
[
0.64366397,
-0.09910453,
0.97381068
],
[
-0.25072343,
0.64480211,
-0.38183702
],
[
0.61270173,
-0.68505112,
0.35683977
],
[
0.07373549,
0.34829686,
-0.01715923
],
[
-0.47402697,
-0.71763316,
-0.25597473
],
[
0.36576899,
-0.09568106,
0.05603175
],
[
-0.49142688,
-0.71799515,
0.78118457
],
[
-0.32718808,
-0.98462594,
0.56654818
],
[
0.0605781,
-0.01040892,
-1.09558731
],
[
-0.80976789,
1.53949964,
0.27772978
],
[
-0.20727846,
0.49821516,
0.22387956
],
[
-0.42690477,
-0.04627256,
0.78950846
],
[
-0.36577404,
-0.03956271,
0.63782682
],
[
0.05905415,
0.26614767,
0.91275681
],
[
0.00525978,
0.23460235,
0.17917582
],
[
0.17276708,
0.32789154,
0.04422763
],
[
0.55409722,
0.05878248,
0.02471795
],
[
0.43484439,
0.56929518,
0.15106775
],
[
0.31130526,
-0.04425082,
0.91672359
],
[
-0.61497486,
0.44389063,
-0.05619999
],
[
-0.04177082,
0.59702761,
0.39837923
],
[
0.34935859,
0.22043761,
0.50657752
],
[
0.4709263,
-0.15489432,
-0.61274059
],
[
-0.28917228,
-0.66104436,
0.34503813
],
[
-0.03106942,
-0.01870752,
-0.87740197
],
[
-0.2373818,
0.18538321,
-0.01523758
],
[
0.08117094,
0.05098479,
-0.38873296
],
[
0.12844781,
0.69449839,
0.17449688
],
[
0.10756142,
-0.56706443,
-0.51882665
],
[
-0.13807301,
0.47143353,
0.37712449
],
[
0.40429409,
-0.17467449,
-0.15757549
],
[
0.2407252,
0.02947018,
0.12920718
],
[
0.0198753,
-0.51317239,
-0.24423174
],
[
-0.46919294,
-0.12762166,
0.20161161
],
[
0.73694221,
0.2180475,
0.24806037
],
[
-0.10406725,
-0.09493998,
-0.42279209
],
[
-0.34628758,
-0.43763263,
-0.16811208
],
[
-0.46222455,
0.243852,
-0.74538646
],
[
-0.15884326,
0.37931286,
-0.26045263
],
[
-0.40497178,
-0.69610901,
0.38864351
],
[
-0.20532884,
-0.16116802,
0.34228748
],
[
-0.56292305,
0.00697629,
-1.15909989
],
[
-0.30161577,
0.23461013,
-0.20996242
],
[
-0.57300486,
0.22736121,
-0.24307634
],
[
0.54722179,
0.42128538,
-0.29398324
],
[
-0.8798485,
-0.22091784,
0.18769296
],
[
-0.6894069,
0.75933566,
0.01099684
],
[
-0.67761478,
0.50559083,
0.5429698
],
[
-0.07338182,
0.40800215,
-0.41980093
],
[
-0.93259665,
-0.37998226,
0.0137349
],
[
0.55714861,
-1.29293509,
-0.68163378
],
[
0.86282462,
0.02887395,
0.40765679
],
[
-0.85527251,
-0.59570884,
0.11970448
],
[
-0.91219088,
-0.1632343,
-0.91693866
],
[
-0.24328579,
0.26202412,
0.30416729
],
[
-0.66091949,
-0.19456888,
1.08409682
],
[
-0.33887295,
-0.30807937,
0.08322289
],
[
0.66466695,
-0.05517063,
0.39497066
],
[
0.13537569,
0.5824654,
-0.00034894
],
[
0.18274144,
0.24216026,
0.69546618
],
[
0.91860764,
0.5724811,
-0.55475192
],
[
0.27120222,
0.22840712,
0.2388077
],
[
0.11462782,
-0.41535814,
0.13160308
],
[
-0.53593381,
0.26008506,
0.59971162
]
] |
[
[
0.042658769222255276,
0.0013382559089705076,
-0.0033360062621130967
],
[
0.0013382559089705076,
0.03065332573975355,
0.0031453493981729182
],
[
-0.0033360062621130967,
0.0031453493981729182,
0.02997654182846506
]
] | true
| null | null | null | null | null | 1.76151
| 0.873769
| null |
CO_1304400246198976093946816
|
13044002461989760939468164864149316010290887331065589330455940785542857422651651696566728601961482232755180214019567178463794818908388446841657378683854568
|
10859319383704284297391771314378385940139658386104505759120959891043358127586445669700204597100939737996509867944420314981447723225026653691558898207230389
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25945819,
1.54845916,
8.44941658
],
[
1.0250834,
10.42949731,
6.51440922
],
[
1.97756795,
5.63065211,
4.02770461
],
[
2.26376918,
7.06393222,
0.93155739
],
[
11.22825853,
5.07540543,
10.09722672
],
[
9.21077896,
8.50538807,
4.67153491
],
[
7.65575195,
0.3896304,
8.420941
],
[
5.89916021,
2.65910605,
6.42174324
],
[
9.70323331,
2.35480779,
0.12144724
],
[
9.73527464,
0.67873619,
5.43337336
],
[
1.47035278,
10.08118487,
9.72595416
],
[
5.95534821,
6.38938932,
4.49363649
],
[
4.54637147,
10.81824593,
6.02801006
],
[
6.00273791,
2.60958231,
10.19518372
],
[
5.18792316,
6.45003211,
9.56396446
],
[
10.79230114,
5.97951041,
6.8949804
],
[
7.20924357,
4.89064628,
1.22791556
],
[
3.90730434,
0.92713592,
3.1077113
],
[
8.47397327,
7.93983093,
8.34058751
],
[
10.15534675,
5.93918876,
1.97039102
],
[
2.52842636,
2.23476757,
5.95926665
],
[
4.21985584,
9.57420558,
0.21220929
],
[
0.73863711,
2.72014638,
3.07465257
],
[
9.44983509,
10.38952132,
11.24725547
],
[
2.73373108,
7.64037072,
6.80520107
],
[
2.5865303,
1.21616195,
0.05682812
],
[
2.81933921,
4.36249534,
8.5622614
],
[
3.67092391,
4.19708854,
0.54023639
],
[
7.17095773,
8.12199787,
0.33121988
],
[
7.35666652,
10.91958367,
2.31386041
],
[
3.50455987,
8.49771502,
3.76811118
],
[
8.62123591,
3.71433637,
4.64130971
],
[
0.92404545,
5.3015614,
8.16843113
],
[
7.74961819,
7.18263793,
4.98961195
],
[
5.99383799,
0.54549342,
7.03272033
],
[
10.58767461,
10.11470516,
5.46004142
],
[
3.69677828,
8.49389674,
1.77001216
],
[
0.26735192,
4.74072063,
2.94168398
],
[
10.31863232,
2.3251613,
4.11352268
],
[
3.69610803,
6.39470594,
8.07934155
],
[
9.76788958,
7.74910722,
6.6989138
],
[
8.11536963,
9.82146658,
7.8576322
],
[
1.18509337,
6.36682414,
5.81626381
],
[
8.52747152,
8.79105885,
10.23703735
],
[
9.40392526,
1.08991653,
7.34737958
],
[
1.64664558,
8.8615912,
7.91178077
],
[
3.6758066,
6.1389786,
11.14517644
],
[
2.8194226,
0.14362687,
6.71617595
],
[
9.99100028,
4.43184103,
0.31979924
],
[
1.80392218,
3.67032321,
4.73762789
],
[
1.91494181,
4.19302237,
10.33403734
],
[
4.08024382,
2.16019873,
10.66461574
],
[
8.72010992,
0.56471298,
1.13189025
],
[
5.53773484,
3.77750983,
0.74832116
],
[
8.47770035,
9.34625932,
1.4835167
],
[
0.02161101,
10.11290444,
11.1127677
],
[
2.96713264,
5.23215135,
2.19208495
],
[
2.4021823,
8.53466148,
10.86205062
],
[
6.67255492,
4.31085434,
5.388808
],
[
10.10979085,
7.27213346,
3.46156638
],
[
8.36631058,
10.5725551,
4.18048384
],
[
1.16581036,
0.92993319,
9.99568653
],
[
3.23642769,
10.88587293,
10.25023763
],
[
9.95192104,
6.25808674,
8.86369906
],
[
9.70367754,
4.70398501,
5.93671801
],
[
8.48266394,
6.68262553,
1.17776565
],
[
6.04610925,
9.70338966,
1.12450033
],
[
6.20175927,
5.5969109,
2.77651815
],
[
5.48623251,
8.18908898,
3.88139955
],
[
2.11407771,
9.03789794,
5.3855068
],
[
9.46734197,
0.70177529,
9.9818681
],
[
6.62062977,
6.20078153,
11.05219799
],
[
4.39460477,
8.91397247,
6.52174284
],
[
0.1975118,
10.80494651,
8.33055871
],
[
4.70394842,
4.37587554,
9.58436456
],
[
2.07666946,
1.30720214,
3.98659239
],
[
1.67588047,
2.68807344,
7.85801503
],
[
0.43417808,
6.39776855,
0.40135502
],
[
3.4965066,
11.21416695,
1.39539318
],
[
5.91185146,
0.85573278,
2.55601484
],
[
4.48127595,
1.5524211,
5.14473288
],
[
6.84088531,
6.97235965,
8.39994564
],
[
6.5728935,
0.75115967,
10.0685804
],
[
3.65501348,
6.55046008,
4.84784595
],
[
0.45906242,
1.1539098,
6.23966738
],
[
1.86912001,
7.4123106,
3.05679188
],
[
8.74157862,
4.41619357,
2.6943976
],
[
10.68062383,
3.15412552,
9.52171826
],
[
2.80104822,
2.54979865,
1.68798768
],
[
7.73918231,
3.13302593,
11.22385746
],
[
11.25969453,
1.94872812,
1.3564449
],
[
4.02605061,
10.48426708,
4.01669886
],
[
7.8468629,
1.95441386,
5.38642109
],
[
5.34872915,
8.32004285,
10.38792816
],
[
6.66798265,
2.76597872,
8.26074658
],
[
4.02470568,
3.40562842,
6.86969307
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2404"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1181764416400380092632525
|
11817644164003800926325257544748635897282787052625378301258652688880818701696623719783763528388280250430454603885330466893060829443360758368147880461822059
| 2025-04-16T16:54:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.885205
|
[
[
-0.02679654,
-0.01660044,
-0.09571799
],
[
0.58976782,
0.73587457,
-1.27009967
],
[
0.82763857,
1.64102867,
-1.14135462
],
[
0.31125211,
0.81021363,
1.94564943
],
[
-1.55265333,
-0.09415074,
-0.75869603
],
[
0.56738707,
0.44775583,
-0.06733525
],
[
0.00075012,
-0.74596393,
-0.55017692
],
[
-0.01664739,
0.33990941,
-0.4547052
],
[
-2.03291084,
0.38358473,
0.08251382
],
[
0.78079943,
0.62906946,
-0.53775082
],
[
-0.49730482,
0.14219315,
-0.25566528
],
[
0.94387821,
-0.19063658,
0.44341757
],
[
0.93021142,
1.19374297,
0.21950174
],
[
-0.24602419,
-1.20686688,
0.10170374
],
[
0.56141226,
0.98059895,
-0.70280229
],
[
-0.84607647,
-1.09471663,
1.22202142
],
[
0.63478577,
-0.09971846,
-0.01111976
],
[
-0.76236963,
0.61316429,
-0.07727944
],
[
0.24620703,
-0.75165325,
-0.01164106
],
[
-1.77687745,
0.08265708,
-0.02174213
],
[
-1.23039774,
-0.82508186,
0.17926947
],
[
0.0083458,
-0.40752116,
-0.16296599
],
[
-0.09031605,
-0.60829381,
-0.39994897
],
[
0.47082844,
0.09192104,
-0.75043495
],
[
0.19749188,
-0.29985552,
-0.46661093
],
[
-0.04519132,
-0.22565621,
-0.43107471
],
[
0.90919239,
-0.35916208,
0.14560921
],
[
-0.35015494,
-0.76211607,
0.29616821
],
[
1.18252017,
-0.28897977,
-0.39229831
],
[
1.03339211,
-0.02864122,
1.84767125
],
[
-0.05793078,
-0.53313183,
0.29195669
],
[
-0.44384829,
1.75142005,
-0.09108366
],
[
-0.37902799,
0.2452688,
0.20971559
],
[
-0.6234503,
-0.63409329,
0.16238146
],
[
-0.58389763,
0.10595333,
0.12372492
],
[
-0.76331613,
0.36375121,
0.19212863
],
[
0.00795463,
-0.16141224,
-1.76737896
],
[
0.52714884,
-0.48396201,
0.22076082
],
[
0.91443393,
-0.88863218,
-0.54335382
],
[
-0.35253012,
-0.46277634,
-0.23063388
],
[
0.01823404,
0.25712904,
-0.48464553
],
[
-0.00760183,
1.64519361,
-0.37986778
],
[
-0.10569096,
0.25342373,
1.14633489
],
[
0.03351584,
0.17139733,
1.24099261
],
[
0.3378404,
-0.2624435,
0.01946984
],
[
-0.78133864,
0.20835764,
0.94726413
],
[
-0.70124088,
-0.06401281,
0.18730153
],
[
-0.80068849,
0.36434579,
-0.37315927
],
[
0.43003816,
0.9593448,
-0.33043799
],
[
0.06774704,
-1.4543324,
0.90030397
],
[
-0.21069071,
0.69486559,
-0.1699267
],
[
-0.10442792,
0.51261964,
0.05488305
],
[
0.73145831,
-0.2323604,
-0.08080925
],
[
0.62560619,
0.00031117,
0.1446036
],
[
-0.70070154,
-0.6322531,
0.19042629
],
[
0.57443161,
-0.02965554,
-0.39350276
],
[
-0.05706503,
0.0732398,
-0.85481931
],
[
-0.22952638,
-0.98536142,
0.77047642
],
[
0.54306297,
0.01402889,
-0.25386046
],
[
-0.19346145,
0.13137266,
0.26374304
],
[
0.77381447,
-0.33208472,
-0.13295951
],
[
1.48187978,
0.33353412,
0.10347664
],
[
-0.27485427,
0.31093595,
0.2047038
],
[
0.59286366,
0.13505322,
-0.53228255
],
[
0.91690651,
0.6204789,
0.58132835
],
[
0.0804966,
0.66197253,
-0.74141407
],
[
-0.52909476,
-0.60939864,
-0.14103981
],
[
-0.79275439,
0.13704912,
0.23983808
],
[
-0.82818426,
-0.21937394,
-0.27900876
],
[
1.06221225,
-0.868962,
-0.41291502
],
[
0.85564233,
-0.07179663,
-0.33872173
],
[
0.24013369,
0.31509168,
0.77267782
],
[
-0.14957117,
-0.56196381,
0.6714292
],
[
-0.65642125,
0.37566728,
-0.53351271
],
[
-0.66503425,
1.0982849,
-0.29625885
],
[
0.77420221,
0.14490001,
0.05956104
],
[
0.24236791,
-0.11157335,
0.3238772
],
[
1.36631301,
1.01015886,
0.10162473
],
[
-0.26676692,
0.65123081,
0.89300838
],
[
-0.35972195,
0.79265056,
0.32880311
],
[
0.31173467,
-0.11416551,
-0.207994
],
[
-1.22657256,
-0.11284718,
0.19924672
],
[
-0.12503548,
-0.35044033,
1.01000952
],
[
-0.41106435,
0.12741025,
-0.12113975
],
[
-0.13508183,
-0.63147061,
0.459868
],
[
-0.36921413,
0.26881968,
-1.50382424
],
[
-0.43210074,
-0.49145889,
0.18682617
],
[
0.34726298,
-1.00554496,
-0.46386911
],
[
0.03863312,
-0.80212842,
0.22037774
],
[
0.56707046,
0.17052751,
0.14279012
],
[
0.87073887,
-0.13393565,
1.11916526
],
[
-0.38528936,
-0.02783414,
-0.79735199
],
[
-1.05688592,
-0.75675268,
0.7038955
],
[
0.32208784,
-1.18620353,
-0.35824089
],
[
-0.0957076,
0.23799517,
-0.85802751
],
[
-0.47341497,
-0.00528713,
0.21828796
]
] |
[
[
0.022096882959334718,
-0.005768507454181422,
0.005424857364140113
],
[
-0.005768507454181422,
0.01651756947170153,
0.0040704508762233966
],
[
0.005424857364140113,
0.0040704508762233966,
0.01726858430638261
]
] | true
| null | null | null | null | null | 2.163481
| 1.020843
| null |
CO_7173559849647167871513819
|
7173559849647167871513819096293554530014525744877304280780321260261944987272534589223457926343579814035676919633003681293210155612462079695238626048742395
|
5732259387941118734783638084262469090809678492406504346944856851214435135841641528987957384282940917452937511747584507793445585423666964594435982557433285
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07386154,
1.60083205,
8.91640357
],
[
1.02901306,
10.42371855,
6.50985316
],
[
1.97482744,
5.58626645,
4.1707053
],
[
2.32962605,
7.0134832,
0.99889594
],
[
11.05823902,
5.36502456,
10.26245746
],
[
9.1492084,
8.59518032,
4.85089315
],
[
7.50162711,
0.14661742,
7.77834845
],
[
5.85304758,
2.50728678,
6.18300456
],
[
9.77389447,
2.58490327,
0.19961072
],
[
9.64664311,
0.58998785,
5.31306565
],
[
1.35156028,
9.9909621,
9.85897952
],
[
5.89124686,
6.53216943,
4.54096251
],
[
4.50986188,
10.23525238,
5.93908396
],
[
6.28894889,
2.77961746,
10.02615452
],
[
5.27859968,
6.33142372,
9.57527158
],
[
10.88939041,
5.99077821,
6.9544721
],
[
7.35682446,
5.01210303,
1.26355697
],
[
3.93394941,
0.95928624,
2.94895573
],
[
8.34321348,
7.80523439,
8.23519878
],
[
10.24426923,
6.08221789,
2.18864972
],
[
2.56450883,
2.07578247,
5.8324645
],
[
4.18546261,
9.59279318,
0.20772324
],
[
0.43962805,
2.82703084,
3.43850972
],
[
9.05388813,
10.64923338,
10.84933308
],
[
2.81466124,
7.5928999,
7.01020477
],
[
3.093479,
1.2614848,
11.08478971
],
[
2.77610134,
4.13551685,
8.49460393
],
[
3.78606829,
4.2482801,
0.70459623
],
[
7.17418666,
8.16137611,
0.34718435
],
[
7.39545245,
11.01781903,
2.12693981
],
[
3.35747805,
8.55950447,
3.8081063
],
[
8.5122829,
3.78958736,
4.772764
],
[
1.02579275,
5.32466654,
8.55721522
],
[
7.62549072,
7.41491979,
4.94816165
],
[
5.95589453,
0.23063318,
6.41924915
],
[
10.63902795,
10.02375979,
5.49399088
],
[
3.75725633,
8.34406739,
1.89161019
],
[
0.19357762,
4.91177374,
3.22355437
],
[
10.03379268,
2.46488389,
4.39987878
],
[
3.63722484,
6.14340959,
8.21893521
],
[
9.8238093,
7.6071748,
6.68158185
],
[
7.85394205,
9.43043788,
7.29304985
],
[
1.19312954,
6.38649598,
5.87098872
],
[
8.23945088,
8.66775436,
10.01362098
],
[
9.27918701,
0.85040098,
7.21309007
],
[
1.65596096,
8.81128901,
8.02864169
],
[
3.6257557,
6.09142281,
11.08490346
],
[
2.98701328,
0.10777836,
6.60805907
],
[
9.71400159,
4.67910056,
0.51391988
],
[
1.8145195,
3.77130056,
4.84847248
],
[
2.78418905,
3.25692466,
10.32482449
],
[
4.99905739,
1.43717883,
10.57051725
],
[
8.47811535,
0.87146942,
0.97684353
],
[
5.61654071,
3.94470364,
0.99750886
],
[
8.58607476,
9.59084359,
1.13866668
],
[
10.86423632,
9.85224886,
10.672922
],
[
2.90913837,
5.23464589,
2.2472133
],
[
2.31057427,
8.62020299,
11.04909936
],
[
6.43417323,
4.36353834,
5.39939694
],
[
10.14457133,
7.57596279,
3.51742265
],
[
8.36515746,
10.63076916,
4.08633278
],
[
1.08051017,
0.83848955,
10.43108967
],
[
3.30092093,
10.72286074,
10.04581832
],
[
9.84455824,
6.25413794,
8.97388031
],
[
9.64766197,
4.70072471,
6.09085622
],
[
8.3900248,
6.82889819,
1.4525144
],
[
6.10244533,
9.8036384,
1.11986292
],
[
6.25859124,
5.9735369,
2.75384217
],
[
5.27381634,
8.57316995,
4.59005992
],
[
2.19138683,
9.07792071,
5.50399204
],
[
9.74553865,
1.18224512,
10.04492136
],
[
6.68876274,
6.13639501,
11.00691944
],
[
4.38602512,
8.73880878,
7.15337234
],
[
0.50172,
11.04258328,
8.31057349
],
[
5.11917228,
4.2589761,
9.56173526
],
[
1.92843021,
1.49704973,
3.70975322
],
[
1.4841729,
2.70808755,
7.72014912
],
[
0.36265236,
6.30572637,
0.62281851
],
[
3.4544376,
11.18221954,
1.23415033
],
[
5.85588699,
0.75249905,
2.60196704
],
[
4.3682315,
1.95498305,
4.83084823
],
[
6.81998727,
6.64303124,
8.26989587
],
[
7.50644104,
11.22613164,
9.63412599
],
[
3.74947837,
6.55363394,
4.93945557
],
[
0.4723436,
1.00461113,
5.76878121
],
[
1.77738124,
7.3767315,
3.2016079
],
[
8.7552637,
4.68703158,
2.95844854
],
[
10.96459427,
3.42031117,
10.00197341
],
[
3.27463377,
2.44274504,
1.46799827
],
[
7.78220243,
3.25227739,
11.22557241
],
[
11.06168037,
2.41608559,
1.62453381
],
[
3.78626463,
10.57333774,
4.04543536
],
[
7.76512256,
2.03499427,
5.26023584
],
[
5.33907093,
8.31637332,
10.49451805
],
[
6.68674903,
2.15945675,
8.13116518
],
[
3.98831675,
3.20489335,
7.03502566
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5790"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1182294547920889376787458
|
11822945479208893767874587575671918681241157805736917955713777569976383505486414035067957318634865986452079721146745358183411146901770873931745098043685557
| 2025-04-16T16:50:04
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.478473
|
[
[
0.11672726,
-0.89492549,
-0.40895367
],
[
0.00867883,
-0.56028274,
0.08881204
],
[
0.25531291,
0.21688509,
-0.96651454
],
[
0.35233423,
-0.31662434,
0.10220592
],
[
-0.80136036,
0.09898311,
0.5160719
],
[
0.60714646,
-0.10999714,
-0.62630485
],
[
-0.98695974,
0.36005081,
-0.29938055
],
[
0.59431357,
-0.06581031,
-1.64885713
],
[
-0.77624511,
-0.0820414,
0.9125428
],
[
-1.03301643,
0.76112396,
-1.22541967
],
[
-0.23291817,
-0.08780414,
-0.27709391
],
[
0.40564915,
-0.83091248,
-1.31789313
],
[
-0.12492513,
-0.48977565,
-0.56878743
],
[
-0.33900518,
-0.72559202,
-0.19383859
],
[
0.56141008,
-0.69686361,
-0.27834258
],
[
0.89006073,
1.0810198,
0.95542013
],
[
-0.63627167,
1.04382127,
-0.10752809
],
[
1.73980325,
-0.20930402,
1.4115987
],
[
0.37624492,
-0.83331887,
1.21277148
],
[
-0.55207894,
-0.14148631,
-1.26388327
],
[
-0.2190584,
1.57389146,
-0.989419
],
[
1.36977615,
0.11340174,
1.14380718
],
[
-0.85562651,
0.53061412,
0.51047172
],
[
-1.26187453,
0.34318687,
1.53221197
],
[
0.61847911,
0.00459542,
-0.67804166
],
[
-0.07149842,
0.09493289,
-0.8535292
],
[
0.60666631,
-0.00881609,
0.83709791
],
[
0.70298614,
0.28821419,
0.77013159
],
[
-1.26748485,
-0.94350479,
0.78414888
],
[
-0.14559235,
0.09801349,
0.52169175
],
[
-0.25904086,
0.24293581,
-1.60299904
],
[
-0.16986891,
-0.09988752,
0.56079164
],
[
-0.22835785,
-0.3264596,
-0.34004983
],
[
0.5715088,
0.31763397,
0.23928757
],
[
0.87151595,
0.81680573,
0.28565653
],
[
-0.23020878,
0.70183598,
0.39041202
],
[
0.26734661,
0.38686038,
0.69464204
],
[
0.27116689,
-0.35705123,
0.41537496
],
[
1.29079186,
-0.40592214,
0.37233506
],
[
-0.35805479,
-0.74140407,
-0.36771144
],
[
-0.77771444,
-0.85651491,
-0.24007389
],
[
0.10082931,
1.36278967,
-0.34796858
],
[
-0.46382224,
-0.19699985,
-0.12803273
],
[
0.4778296,
0.94773409,
-0.99596067
],
[
0.33743397,
-0.01687052,
-1.21984656
],
[
-0.08405114,
0.17529193,
0.56467658
],
[
-0.40296587,
-0.69822266,
0.41515886
],
[
-0.58669319,
0.70529575,
0.93175444
],
[
1.30222717,
-0.15835757,
-0.06524024
],
[
0.44634381,
-0.81877868,
0.5358042
],
[
0.29725823,
0.00546829,
-0.25320825
],
[
-0.21285222,
-0.10315035,
0.41135787
],
[
-0.08624146,
0.28325269,
-0.81106248
],
[
-0.48013744,
-0.34702504,
-0.41158818
],
[
0.49350218,
0.99937123,
-0.31616542
],
[
0.72188991,
-0.15358027,
-0.30201579
],
[
-0.45906182,
-0.57096102,
-0.72220918
],
[
0.31576978,
-0.04612738,
-0.30552315
],
[
0.21124374,
0.08560047,
0.07035368
],
[
-0.60076613,
0.40578588,
1.12848532
],
[
-0.40507594,
-0.49287559,
0.06764473
],
[
-0.59958108,
0.58809411,
0.10780156
],
[
0.14773632,
-0.4226954,
0.46528241
],
[
0.19710873,
-0.06266852,
-0.52006229
],
[
-0.20685474,
-0.19372739,
-0.25657915
],
[
0.07045237,
1.00848481,
-0.16648637
],
[
0.42676345,
-0.23420202,
-0.89552417
],
[
-0.41827117,
0.20046206,
0.94402199
],
[
0.69603951,
-0.51069633,
0.22943176
],
[
-0.46205006,
0.4542699,
-0.33837323
],
[
-0.04840577,
-1.39514445,
0.44679801
],
[
0.43426564,
-0.3960409,
0.30870628
],
[
-0.12175389,
-0.98209298,
0.54076772
],
[
-0.22026934,
0.73965746,
-0.40743335
],
[
-0.73562479,
0.62709353,
-0.1434617
],
[
-0.98890726,
-0.04886236,
1.06775991
],
[
0.05414919,
-0.20229107,
-0.49094509
],
[
0.03542934,
-0.04732122,
-0.06529032
],
[
-0.1401329,
-1.68581423,
-2.91683711
],
[
-0.23660084,
-0.07667524,
-0.62891058
],
[
-0.17677592,
0.25707288,
1.0259478
],
[
-0.15803861,
0.22861383,
0.15842793
],
[
-0.04081865,
-0.41930723,
-0.17606175
],
[
1.39052578,
0.4413196,
0.13125171
],
[
-0.27561181,
0.03268826,
-0.11156219
],
[
-0.2697326,
-0.39384307,
-0.41119136
],
[
0.41993884,
0.14277083,
-0.25216736
],
[
1.02428244,
0.96567626,
-0.04843447
],
[
-0.08177717,
0.38234329,
0.54363755
],
[
-0.11386158,
0.07640238,
0.07336853
],
[
-0.78194222,
0.03100442,
-1.04177692
],
[
-0.15169321,
-0.91584099,
0.16177719
],
[
-0.54642313,
-0.76604843,
0.68263918
],
[
-0.40293718,
1.97654849,
1.21918942
],
[
0.65745826,
-0.03072113,
1.78394613
],
[
-0.56864432,
0.03712997,
0.5939151
]
] |
[
[
0.021976278010110383,
-0.005927403025802534,
-0.00036670315392983173
],
[
-0.005927403025802534,
0.021898129928073412,
0.005750497273764738
],
[
-0.00036670315392983173,
0.005750497273764738,
0.026203649700641048
]
] | true
| null | null | null | null | null | 3.371876
| 1.026978
| null |
CO_4482536335345695429462715
|
4482536335345695429462715155209080825858891319265352516133860785464724992837237036163124691269883992630040964210761396959496404673599927672836438064967290
|
7222365016450680745253155318209060853035218449262305093456588925521787613361338349446553771209170399110457670956216273209442397578580063794584378968699268
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08867606,
1.63713895,
8.87558422
],
[
1.13669999,
10.37288546,
6.41821691
],
[
1.79797292,
5.70532802,
4.29561678
],
[
2.12795969,
7.0685591,
1.14628094
],
[
10.81982561,
5.30857382,
10.2583803
],
[
9.15429571,
8.63549505,
4.92287069
],
[
7.66730877,
0.21210109,
7.81071132
],
[
5.78389223,
2.56613836,
6.2361653
],
[
9.7572048,
2.47335692,
0.27603466
],
[
9.90352652,
0.66007823,
5.46688345
],
[
1.42187204,
10.02906395,
9.76632441
],
[
5.86807612,
6.52206959,
4.69816162
],
[
4.65031115,
10.33007007,
5.84060433
],
[
6.28605974,
2.92681485,
9.92969948
],
[
5.19951114,
6.43098045,
9.52435318
],
[
10.7690895,
5.90029351,
7.10710857
],
[
7.3761597,
4.86908524,
1.21659451
],
[
4.01515578,
1.0761645,
2.84562003
],
[
8.20179541,
7.80346006,
8.04080147
],
[
10.08444404,
6.07216812,
2.26377258
],
[
2.58420117,
1.9822483,
5.79132135
],
[
4.10356502,
9.44151309,
0.17211843
],
[
0.5519567,
2.81020091,
3.34794072
],
[
9.24493676,
10.51828031,
10.80629778
],
[
2.78061288,
7.64721128,
7.0438379
],
[
3.2079248,
1.22242844,
11.07304402
],
[
2.76363351,
4.19419985,
8.50553615
],
[
3.65290154,
4.35562499,
0.63480268
],
[
7.23716423,
8.09575954,
0.28165751
],
[
7.53096714,
10.88858817,
2.26567991
],
[
3.35315311,
8.56312086,
3.80014152
],
[
8.51427259,
3.75594754,
4.78450323
],
[
0.904175,
5.34029668,
8.76394678
],
[
7.57941819,
7.39997895,
5.15379595
],
[
5.91727628,
0.25077792,
6.60887513
],
[
10.70604882,
10.02519004,
5.47868873
],
[
3.68427635,
8.22758544,
1.78215381
],
[
0.11382585,
4.90220378,
3.20176255
],
[
10.03105829,
2.31892143,
4.13856087
],
[
3.54408142,
6.21685386,
8.23623
],
[
9.93643433,
7.71114654,
6.72190225
],
[
7.93438594,
9.55763849,
7.24143151
],
[
1.18934773,
6.36539288,
6.16959411
],
[
8.27528013,
8.45642311,
9.97569825
],
[
9.53837984,
0.92615467,
7.49858762
],
[
1.5437677,
8.83140078,
8.00756193
],
[
3.46958509,
6.2128867,
11.05716215
],
[
2.95447221,
0.03959531,
6.26863455
],
[
9.46317553,
4.68530394,
0.48175076
],
[
1.71552528,
3.79599195,
4.88666723
],
[
2.61302729,
3.42535996,
10.36511067
],
[
4.97064684,
1.59733971,
10.25574754
],
[
8.88560554,
0.62139609,
1.21332457
],
[
5.57296657,
4.07250211,
0.85807041
],
[
8.54603272,
9.38308047,
1.09763592
],
[
10.96005747,
9.735178,
10.56438604
],
[
2.82756979,
5.32758141,
2.24735254
],
[
2.1211989,
8.70185291,
11.19760632
],
[
6.51620371,
4.33062384,
5.3775828
],
[
10.06796974,
7.61183181,
3.47847664
],
[
8.6186249,
10.56335176,
4.09825962
],
[
1.39666968,
0.81852291,
10.21988497
],
[
3.40414266,
10.67975259,
10.04617089
],
[
9.67081867,
6.19591832,
8.91143839
],
[
9.7410313,
4.64464966,
6.09322681
],
[
8.30880484,
6.70633465,
1.41860958
],
[
6.01216965,
9.63578271,
1.28057237
],
[
6.18631822,
5.99043074,
2.89523825
],
[
5.1535348,
8.56052662,
4.63914316
],
[
2.23894115,
8.90844535,
5.47131795
],
[
10.02251592,
1.0699789,
10.22202263
],
[
6.65957068,
6.11454246,
10.93803996
],
[
4.26653994,
9.00166943,
7.18944677
],
[
0.5096525,
11.04327008,
8.19041828
],
[
5.00919972,
4.31659231,
9.40607346
],
[
2.19726551,
1.6532276,
3.57542553
],
[
1.51899315,
2.72288043,
7.81628557
],
[
0.18500511,
6.37371682,
0.63391241
],
[
3.50021329,
11.25396699,
1.36094466
],
[
6.10213059,
0.77889475,
2.8259653
],
[
4.45802703,
1.86143755,
4.79218115
],
[
6.580976,
6.72338155,
8.0397536
],
[
7.68337033,
11.29392257,
9.69021158
],
[
3.5363089,
6.52904179,
4.95242338
],
[
0.57314829,
1.01090911,
5.74230563
],
[
1.64464705,
7.48309265,
3.16498116
],
[
8.56180584,
4.54539531,
2.96285732
],
[
10.54490419,
3.32537192,
9.84642445
],
[
3.48286253,
2.42616289,
1.33571398
],
[
7.77045334,
3.01154981,
11.28849685
],
[
0.07410048,
2.52547694,
1.51216834
],
[
3.77282517,
10.59486695,
3.89863293
],
[
7.93034934,
1.99862754,
5.44793863
],
[
5.32734734,
8.20736457,
10.34019722
],
[
6.70931874,
2.29618801,
7.97995113
],
[
3.95172672,
3.19950649,
6.93993855
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5392"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1182711406615372941178066
|
11827114066153729411780665449521840574195926378037806203945661316669272896689910816504998623747224869433834201428163643550585623935930338501922602205393673
| 2025-04-16T17:11:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.847717
|
[
[
-0.32455971,
0.19987612,
1.18969813
],
[
0.17998965,
0.09892456,
0.64956159
],
[
-0.0468221,
-0.55144622,
-0.66194983
],
[
-0.49458175,
-0.57603605,
0.52224943
],
[
-0.20876699,
0.44087448,
-0.34410918
],
[
-0.28808735,
-0.40455353,
-1.29873729
],
[
-1.26808432,
0.23133582,
2.39333788
],
[
-0.44871817,
0.55456337,
-0.01534134
],
[
-0.28911369,
0.38070056,
0.01617501
],
[
-0.47983745,
0.11314736,
-0.60418393
],
[
0.04439089,
0.44857893,
-0.41712951
],
[
0.67991624,
0.51402332,
0.22198754
],
[
-0.64707386,
-0.09374028,
-1.41389274
],
[
-0.70933421,
-0.18789425,
0.5802879
],
[
-0.42631789,
0.22224123,
0.46348778
],
[
0.12335886,
-0.65877933,
0.1704334
],
[
-0.22917004,
-0.57377638,
-0.52732337
],
[
0.51391183,
0.94564738,
0.28794403
],
[
-0.04540526,
0.29179343,
0.22007391
],
[
-0.01488482,
-0.22696844,
1.38911937
],
[
1.18056037,
0.24083692,
0.44108797
],
[
0.32274527,
0.05407808,
-0.21702854
],
[
-0.25660018,
-0.65200073,
0.1378854
],
[
1.15744255,
-0.70074458,
-0.25550101
],
[
-0.15603965,
-0.25667468,
-0.43368767
],
[
1.47677927,
0.68655225,
0.14449419
],
[
-0.24049563,
0.82711209,
-0.31209671
],
[
0.58396426,
-0.91476392,
-0.16114329
],
[
-0.26521225,
1.27408708,
1.41563167
],
[
-0.84762187,
-0.76467781,
0.21446131
],
[
0.52512537,
-0.03782152,
0.64756162
],
[
-0.16682374,
-0.4441767,
0.89505908
],
[
0.77589441,
-0.3574414,
0.19880392
],
[
-0.59001487,
0.08906421,
-1.16709456
],
[
-0.14373041,
0.40711956,
0.1648576
],
[
-0.06827935,
0.86248649,
0.1303137
],
[
-1.10626579,
-0.19239598,
-0.57195376
],
[
0.07944385,
-0.12702919,
-0.27641249
],
[
-0.14004297,
-0.13249494,
0.82645889
],
[
-0.29088808,
0.06170111,
-0.84233227
],
[
0.52223932,
0.08772759,
-0.35650584
],
[
-0.04637252,
0.05991706,
-0.10554719
],
[
-0.45397057,
-0.23327498,
0.64706686
],
[
0.4323879,
-0.39064957,
-0.53128316
],
[
1.55752051,
0.39428927,
-0.91893387
],
[
-0.00453739,
-0.40305849,
0.30071807
],
[
0.45106143,
-0.35995348,
0.07740364
],
[
-0.31981957,
-0.49197783,
0.13664836
],
[
-0.00086188,
-0.75040172,
-0.09515831
],
[
0.13225261,
-0.25736623,
0.01797662
],
[
0.99934786,
-0.00798451,
0.03119636
],
[
-0.76247369,
-0.29028937,
-0.30166448
],
[
-0.09022548,
0.39829454,
-0.12898883
],
[
-0.40847921,
0.58121324,
0.53649332
],
[
-0.38520687,
0.02384197,
-0.23735208
],
[
-0.93764059,
0.10955571,
-0.18486688
],
[
-0.22203776,
0.72943333,
0.30950952
],
[
-0.31781848,
0.38605879,
0.09926347
],
[
0.41546444,
0.22320708,
-0.16161746
],
[
-0.0222923,
0.27124454,
1.21168084
],
[
0.8667914,
-0.04655334,
1.04795324
],
[
-0.36440659,
-0.12172991,
-0.81087354
],
[
0.02037691,
0.01687806,
0.30829663
],
[
-0.29426364,
0.74220547,
-0.56340048
],
[
-0.14658017,
-0.27329938,
-0.3442848
],
[
0.01193113,
-0.13927845,
-0.15171538
],
[
0.26843229,
0.72163954,
-0.81617358
],
[
-0.23584083,
-0.01984229,
1.00760398
],
[
0.09091907,
-1.09680328,
0.71215772
],
[
-0.43990066,
0.09048328,
0.50897596
],
[
0.10168181,
0.12448896,
0.06974574
],
[
-0.19883062,
-0.22490695,
-0.14134939
],
[
0.30126775,
-0.14115494,
0.3809197
],
[
0.24323937,
-0.30200089,
-0.33492132
],
[
0.00664028,
-0.45828314,
0.18089852
],
[
-0.02707888,
0.60949201,
-0.40155865
],
[
-0.04124982,
-0.25938877,
0.28313331
],
[
1.58623997,
0.73798342,
-0.42669787
],
[
-0.08206438,
-0.88510338,
-0.12685208
],
[
-0.37663436,
-0.08235841,
-0.09461841
],
[
-0.1752518,
-0.59282049,
-0.38899104
],
[
-0.49464568,
-0.02116906,
0.11415926
],
[
0.34648526,
0.21957656,
-0.97729931
],
[
0.55050947,
0.58667432,
-0.39312266
],
[
-0.57097972,
0.02513512,
0.13552902
],
[
0.82340426,
0.65006095,
-1.26502148
],
[
-0.25684974,
0.45183032,
-0.86396236
],
[
-0.67320853,
-0.61490311,
0.07380872
],
[
-0.22420724,
-0.16916776,
0.42719257
],
[
0.82811333,
-0.833007,
-0.16221127
],
[
0.10917484,
0.02413856,
-0.20169619
],
[
-0.09532911,
0.14669292,
0.39335903
],
[
1.12021713,
-0.04572182,
-0.7299815
],
[
-0.22816698,
-0.03695569,
-0.32077664
],
[
-0.08071338,
-0.18486367,
-0.78978245
],
[
-0.28841159,
0.1974861,
0.58208396
]
] |
[
[
0.044949345312528984,
-0.005134279138271645,
0.0002379797177477326
],
[
-0.005134279138271645,
0.03312083002653187,
0.008984401634079818
],
[
0.0002379797177477326,
0.008984401634079818,
0.0325351673113117
]
] | true
| null | null | null | null | null | 2.718386
| 0.847135
| null |
CO_1138523236977347959202134
|
11385232369773479592021344553739255793016763942354143633980139861049078263943017809874913376595884123025832786849566910043133250268562359975298941406971801
|
12217642493989322625811527119291677397365412862649396982366089080859257108228401416855262343143664281153670271731852159745445993750353738832610714557148603
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26330888,
1.44816578,
8.42735228
],
[
0.99625434,
10.29649449,
6.41204435
],
[
1.85207391,
5.7282025,
4.21020782
],
[
2.32873872,
7.07687442,
1.03286556
],
[
0.01133193,
5.02263192,
10.22196451
],
[
9.13190987,
8.49233892,
4.87849069
],
[
7.51328193,
0.34267281,
8.03976425
],
[
5.87403942,
2.60622072,
6.20422039
],
[
9.688954,
2.45000468,
0.03279135
],
[
9.67407682,
0.68607536,
5.38529471
],
[
1.43714564,
9.95688327,
9.80840666
],
[
5.89718672,
6.45891448,
4.43551374
],
[
4.44928809,
10.63301083,
6.07953947
],
[
6.1622163,
2.65745794,
10.08161607
],
[
5.3225853,
6.42864622,
9.52659609
],
[
10.87495079,
6.03823328,
7.11293015
],
[
7.24906071,
4.92635782,
1.24630127
],
[
3.93638141,
0.97531892,
3.01015468
],
[
8.47119175,
7.90990754,
8.36854126
],
[
10.20811085,
6.03514632,
1.92177863
],
[
2.33663213,
2.13667121,
5.86843809
],
[
4.2681979,
9.55686525,
0.25309775
],
[
0.58242266,
2.84599878,
3.16649977
],
[
9.44429812,
10.49817591,
11.17772942
],
[
2.87143181,
7.58307401,
6.92558753
],
[
2.69735948,
1.18961296,
11.22433352
],
[
2.93250964,
4.11828098,
8.5878629
],
[
3.5982863,
4.24367532,
0.58279857
],
[
7.26767483,
8.09154585,
0.3381777
],
[
7.4856231,
11.00836135,
2.28390428
],
[
3.43828007,
8.54842337,
3.74680029
],
[
8.56748885,
3.86904841,
4.76746358
],
[
0.99981397,
5.27893549,
8.33760784
],
[
7.59615262,
7.25884673,
5.27627746
],
[
6.02763913,
0.33001272,
6.67437365
],
[
10.54227392,
10.02426283,
5.4427753
],
[
3.78792282,
8.35720717,
1.79886274
],
[
0.13135561,
4.89322183,
3.18801017
],
[
10.18238518,
2.27753118,
4.14923818
],
[
3.57827061,
6.28875742,
8.31614061
],
[
9.74832572,
7.71811444,
6.77340548
],
[
7.9615124,
9.74772106,
7.75264374
],
[
1.17659983,
6.60987927,
5.91866426
],
[
8.43312865,
8.8935931,
10.22629523
],
[
9.25072571,
0.99379231,
7.36248991
],
[
1.69054294,
8.89330329,
7.91818605
],
[
3.64975917,
6.17205511,
11.18022486
],
[
2.791822,
0.19217321,
6.65324279
],
[
9.92696962,
4.61841767,
0.39950456
],
[
1.72289119,
3.78537129,
4.85193796
],
[
1.93670407,
4.07947035,
10.50458187
],
[
4.11940997,
2.28065723,
10.40056843
],
[
8.80976632,
0.70973362,
1.12539706
],
[
5.56291488,
3.78505248,
0.66204629
],
[
8.63611602,
9.47563985,
1.3782535
],
[
11.32835999,
9.86707573,
11.15740817
],
[
2.78899754,
5.16981322,
2.15398923
],
[
2.47155247,
8.51451176,
10.92233324
],
[
6.52382272,
4.35573104,
5.2827029
],
[
9.92510841,
7.50288061,
3.39531263
],
[
8.32335799,
10.59171019,
4.06735487
],
[
1.0974781,
0.86752991,
10.15921885
],
[
3.29013735,
10.78706202,
10.14615395
],
[
10.05261333,
6.23085865,
9.03780957
],
[
9.78486726,
4.7576966,
6.10029101
],
[
8.40975805,
6.72076782,
1.32435021
],
[
6.11768833,
9.54743612,
1.39165749
],
[
6.0977873,
5.84882086,
2.59094837
],
[
5.36271004,
8.30798888,
3.95462323
],
[
2.25099262,
9.0979083,
5.33869898
],
[
9.67414208,
0.84201406,
9.97427945
],
[
6.69551289,
6.16450215,
11.02757355
],
[
4.41177935,
8.84332491,
6.82497964
],
[
0.19402162,
10.77791397,
8.28344772
],
[
4.91936318,
4.4399914,
9.38211304
],
[
1.8866253,
1.32982998,
3.9375965
],
[
1.56618367,
2.64381795,
7.79248173
],
[
0.32241693,
6.41066815,
0.56542606
],
[
3.50944914,
11.26239696,
1.31452409
],
[
5.93498935,
0.902141,
2.65319157
],
[
4.36206448,
1.83365138,
4.97021383
],
[
6.87867197,
6.85644305,
8.31642951
],
[
6.72566321,
0.67179763,
9.94722754
],
[
3.66682057,
6.48803278,
5.02222259
],
[
0.32683886,
1.00800592,
6.18062161
],
[
1.69217236,
7.40523336,
3.14964004
],
[
8.61746758,
4.46477604,
2.91073425
],
[
10.78353184,
3.16481065,
9.67784005
],
[
2.97104575,
2.44338437,
1.57462521
],
[
7.7877658,
3.30505044,
11.16495489
],
[
11.16149598,
2.33222799,
1.43055943
],
[
4.00516164,
10.54138195,
4.04557936
],
[
7.77122953,
2.07909897,
5.45845925
],
[
5.47987584,
8.34518652,
10.48797886
],
[
6.65647375,
2.55405007,
8.1164473
],
[
3.92715156,
3.27020278,
6.94935715
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3312"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1182954695895523001662432
|
11829546958955230016624323459843092865584225009743555254186781886573522057761587519851575276698353756887477790956794021752226881801965285170943528326574391
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.258933
|
[
[
-0.549295,
-0.50201344,
0.11135046
],
[
-0.45293661,
0.30199874,
1.05816451
],
[
0.39349959,
1.26692467,
0.8270079
],
[
-0.22795108,
-0.90861721,
-1.77930252
],
[
-0.76674706,
-0.06639913,
-0.33062769
],
[
0.55907652,
0.26649307,
0.00576647
],
[
-0.88762389,
-0.10181768,
0.77957571
],
[
-0.18823268,
-0.43540163,
0.32159609
],
[
0.21572702,
0.58381312,
-1.41768452
],
[
-0.04430476,
-0.0479906,
1.11346715
],
[
-0.44192594,
-0.38247753,
0.13608664
],
[
0.71131523,
0.24952126,
0.08245198
],
[
0.39032858,
0.09916882,
-0.56837651
],
[
-0.22174542,
0.17396273,
-0.42542061
],
[
1.15323426,
-0.19756323,
0.03350043
],
[
-0.88535334,
0.5488159,
0.22849612
],
[
-0.08773918,
-0.44308716,
0.35042306
],
[
0.54350748,
0.77916545,
-0.57920343
],
[
-0.31411525,
-0.40943405,
-0.01339953
],
[
-0.77529074,
-0.17739169,
2.14667959
],
[
0.19947605,
0.17642205,
-0.73624939
],
[
0.30115121,
0.78258674,
-1.15507449
],
[
0.81006431,
-0.36942575,
0.2201311
],
[
-1.04940779,
0.09607402,
-1.20118133
],
[
0.37946274,
-0.33393634,
-0.02142138
],
[
1.27179977,
1.20759635,
0.04129655
],
[
-0.15404587,
0.1319446,
0.16862669
],
[
-0.10630133,
1.03726908,
-0.43540753
],
[
0.55784842,
-0.10356196,
-0.59579744
],
[
-0.52543625,
-0.50076897,
-0.22098357
],
[
0.85312058,
-0.56447442,
0.64127828
],
[
-0.53625195,
0.73627338,
-0.49007811
],
[
0.10380023,
-0.2933497,
-0.73763797
],
[
-1.12225181,
-0.6595183,
0.17408813
],
[
-0.7151306,
-0.16744472,
-0.58680061
],
[
0.30396691,
0.51331372,
-0.17547785
],
[
-0.07619935,
0.21257834,
0.28781678
],
[
-0.08148137,
-0.31787309,
-0.44244967
],
[
0.30051155,
-0.40177511,
0.07492577
],
[
0.15454133,
-0.00413368,
0.04493584
],
[
-0.13248829,
-0.69817978,
1.01347583
],
[
0.44488835,
0.22020854,
0.21985921
],
[
1.19061735,
0.31967357,
-0.50112692
],
[
0.1342078,
0.35806104,
0.10004466
],
[
0.11789758,
-0.42122441,
-0.53259213
],
[
-0.1035903,
-0.39645084,
-0.70915001
],
[
-0.04984381,
0.70411981,
0.17786331
],
[
0.35057037,
-0.81857778,
0.23611305
],
[
0.07837745,
0.77506374,
0.02910856
],
[
-0.19374117,
-0.80646278,
-0.36000989
],
[
-0.09124175,
0.04812033,
-0.08255783
],
[
-0.35581093,
-0.06529609,
0.26375375
],
[
-0.00516014,
-0.91585969,
1.15791665
],
[
0.62972694,
-0.24556138,
0.27909904
],
[
-0.31414183,
-0.04614172,
1.09701485
],
[
1.12536106,
-0.15713363,
-0.60727603
],
[
-0.18420739,
0.04110735,
-0.60502944
],
[
-0.60888214,
-0.48525217,
0.93090858
],
[
-0.46130212,
0.28648128,
0.19929548
],
[
0.93746386,
-0.18085646,
-1.19062408
],
[
-0.39176811,
0.62349521,
-0.38273716
],
[
-0.08616344,
-0.13072114,
0.41683214
],
[
-0.25792946,
-0.34991938,
0.65604062
],
[
0.7025506,
-0.10877515,
0.42458899
],
[
0.60192453,
-0.1398576,
0.25191021
],
[
-0.60151165,
1.28994171,
-1.48723772
],
[
0.59148043,
0.53599907,
0.50313789
],
[
-0.17669368,
-0.24249077,
-0.27147803
],
[
-0.06793345,
0.175054,
0.09633553
],
[
-0.45532455,
0.0455664,
0.1029076
],
[
0.32743987,
0.28698092,
0.06129003
],
[
-0.12100138,
-0.53064374,
0.00478086
],
[
-0.52965872,
-0.22288591,
0.12760534
],
[
0.10322738,
-0.33243407,
-1.53262298
],
[
0.94194583,
0.0018089,
-0.46731423
],
[
-0.64987273,
0.9310567,
0.22748672
],
[
-0.03455151,
0.85419384,
0.84712369
],
[
0.62363438,
-0.06224962,
-0.15846058
],
[
-0.00528428,
-0.90121668,
-0.84165383
],
[
-0.62765403,
0.16087972,
0.39088968
],
[
0.78207394,
-0.07245631,
0.21843753
],
[
-0.79402823,
-0.30979808,
0.59030287
],
[
1.10896482,
0.06410122,
0.25213884
],
[
-0.3185616,
-0.23095644,
0.14241997
],
[
0.05122581,
0.49333763,
-0.28111645
],
[
-0.19980925,
0.15634512,
0.36360915
],
[
-0.4030058,
-0.67792201,
-0.26158114
],
[
0.14990191,
0.09125328,
0.08683126
],
[
-0.24577925,
-0.31254324,
0.27137726
],
[
-0.36263723,
0.34062797,
0.48994727
],
[
-0.10331193,
-0.15779834,
-0.33118671
],
[
0.14676586,
-1.08620778,
0.2814766
],
[
0.52571304,
0.05343208,
0.31800877
],
[
-0.88225372,
0.06155532,
-0.14691424
],
[
-0.3195449,
-0.08298723,
0.01590923
],
[
-0.43229177,
0.50809212,
0.9251803
]
] |
[
[
0.02680247925385281,
-0.007664909836137837,
0.0065541697423825
],
[
-0.007664909836137837,
0.018349138614518475,
0.007264876586570149
],
[
0.0065541697423825,
0.007264876586570149,
0.0281759826875137
]
] | true
| null | null | null | null | null | 2.289274
| 0.871182
| null |
CO_1049916119974747997570603
|
10499161199747479975706032262208033406755737526532657463256532928723940403914921632368008890816038220308251810799373670853460512236671985769955361404231524
|
8699400530859582688193844296679352099427949003189243402916460682194405900699437073459780619936577519213600954292164095324967791755437285117403384502638113
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04053272,
1.64424349,
8.75649171
],
[
1.01035691,
10.37424648,
6.48434105
],
[
1.92625754,
5.58269945,
4.09559389
],
[
2.28027792,
7.06253008,
1.10034708
],
[
10.89145806,
5.31922756,
10.25362528
],
[
9.10329585,
8.56510262,
4.94003984
],
[
7.68206619,
0.27196995,
7.72905573
],
[
5.88329386,
2.54112327,
6.09255361
],
[
9.69015062,
2.45168077,
0.29104314
],
[
9.76422164,
0.59546614,
5.27307256
],
[
1.428353,
10.08121829,
9.85605694
],
[
5.81146156,
6.61013328,
4.51643132
],
[
4.47741347,
10.30471657,
6.06012583
],
[
6.24378646,
2.91054232,
9.9290401
],
[
5.16056604,
6.51544033,
9.50212958
],
[
10.83070855,
5.85774436,
7.10352323
],
[
7.34732701,
5.03266753,
1.22532574
],
[
3.9507628,
0.97394102,
3.01508406
],
[
8.33866897,
7.914213,
8.14427925
],
[
10.21936993,
6.09896206,
2.08928831
],
[
2.47820461,
2.05208592,
5.87517374
],
[
4.23009277,
9.48417258,
0.34650107
],
[
0.47854291,
2.83645533,
3.36550153
],
[
9.23988979,
10.57067212,
10.83634545
],
[
2.68672806,
7.6186445,
7.02817333
],
[
3.13538271,
1.12799776,
11.05274203
],
[
2.95176932,
4.09477442,
8.55118801
],
[
3.70891121,
4.1148624,
0.74270635
],
[
7.25027207,
8.1311304,
0.36999119
],
[
7.56312188,
10.98594028,
2.25857866
],
[
3.25751085,
8.66048079,
3.72801793
],
[
8.55734834,
3.72550549,
4.78100341
],
[
0.9446258,
5.32049342,
8.80132728
],
[
7.48015444,
7.5126016,
5.06197107
],
[
5.90404869,
0.26318366,
6.66652454
],
[
10.55804919,
9.98550613,
5.63887352
],
[
3.83104921,
8.15657057,
1.83192101
],
[
0.16904744,
4.90364116,
3.26040838
],
[
10.06864657,
2.32743899,
4.20966197
],
[
3.52484554,
6.13038797,
8.16692997
],
[
9.83718803,
7.58502009,
6.62706428
],
[
8.00862396,
9.63462495,
7.13057106
],
[
1.11894975,
6.37184846,
6.11193689
],
[
8.39913014,
8.59937837,
10.03184116
],
[
9.50668191,
1.11232514,
7.26505906
],
[
1.63710349,
8.87165875,
8.16554312
],
[
3.4054127,
5.92695919,
11.12848552
],
[
2.85145554,
0.13897847,
6.56869522
],
[
9.72630254,
4.61163104,
0.60083907
],
[
1.80932604,
3.82898621,
5.00188185
],
[
2.75635178,
3.23506384,
10.38340348
],
[
4.99568708,
1.56808511,
10.42022486
],
[
8.60001645,
0.84233196,
0.95872701
],
[
5.62385359,
4.01862602,
0.75027732
],
[
8.59071919,
9.56018096,
1.07482659
],
[
11.05379319,
9.88876049,
10.92877035
],
[
2.84677576,
5.11839201,
2.33386692
],
[
2.42188099,
8.58718143,
11.02727468
],
[
6.61236475,
4.28272805,
5.27177782
],
[
9.92544614,
7.37541444,
3.70808449
],
[
8.64247813,
10.51820848,
4.00455211
],
[
1.36651959,
0.90433486,
10.12695512
],
[
3.44977016,
10.68647158,
10.0752202
],
[
9.6879272,
6.20865228,
8.87282003
],
[
9.65667452,
4.63624041,
6.12114033
],
[
8.41933356,
6.77420523,
1.54101564
],
[
6.09368226,
9.58283032,
1.29070416
],
[
6.16486481,
6.04658792,
2.73645879
],
[
5.10683258,
8.62010669,
4.51259592
],
[
2.25288986,
9.00211185,
5.51146354
],
[
9.94662651,
1.03754024,
10.15417822
],
[
6.74437793,
6.20480318,
10.98384511
],
[
4.36219205,
8.75193157,
7.21970426
],
[
0.30102697,
10.97689103,
8.35190959
],
[
4.88844268,
4.39821833,
9.47028799
],
[
2.0106056,
1.49739948,
3.72703226
],
[
1.54790129,
2.59107119,
7.67276723
],
[
0.24980267,
6.48980098,
0.56228495
],
[
3.44855722,
11.1453857,
1.35934346
],
[
6.00475956,
0.72887671,
2.64958254
],
[
4.33714967,
1.95566022,
4.81580349
],
[
6.66879804,
6.9159693,
8.1748687
],
[
7.50810682,
11.16010313,
9.56237844
],
[
3.64298931,
6.62970383,
4.80565153
],
[
0.45279673,
0.8717769,
5.78330728
],
[
1.65371273,
7.42818602,
3.0163089
],
[
8.67923766,
4.64947877,
3.0120977
],
[
10.77989823,
3.33222142,
9.90458991
],
[
3.39973354,
2.30365407,
1.48103473
],
[
7.87184682,
3.2167205,
11.03093673
],
[
11.24452041,
2.42181948,
1.58835719
],
[
3.64089958,
10.64738361,
4.06731952
],
[
7.71298873,
1.86259192,
5.24845005
],
[
5.45505744,
8.27051662,
10.51855313
],
[
6.79644174,
2.39026464,
8.01320325
],
[
4.008586,
3.12191572,
6.99592013
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4870"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183020168162471980294225
|
11830201681624719802942254855327236031225909954291460486862205185726786068609365439846498858171134958191126103266556769265924832771652532397117561187403389
| 2025-04-16T16:28:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.588494
|
[
[
0.47488434,
0.42947046,
-0.0555225
],
[
0.30199451,
-0.44620515,
-0.96133276
],
[
-1.97715581,
-1.72691927,
-0.94938015
],
[
0.22567067,
0.15232935,
-0.51775505
],
[
-0.83129998,
-0.37580376,
-0.21892111
],
[
0.8021435,
0.61478958,
-0.81791372
],
[
0.99791732,
-0.0625819,
1.03412494
],
[
-0.56416374,
0.45698577,
-0.12432622
],
[
-0.02713276,
-0.28195687,
0.33238559
],
[
0.3773877,
-0.27533846,
-1.00436005
],
[
0.64493639,
-0.43927373,
0.11017427
],
[
0.59433851,
0.11653526,
0.39909899
],
[
-0.157228,
-0.74275986,
0.29843209
],
[
-0.46424932,
-1.59659968,
-0.45581416
],
[
-0.63913194,
0.63604319,
-1.35615014
],
[
-0.24842823,
0.63529253,
0.68309088
],
[
0.51836627,
1.11581543,
-0.5198758
],
[
-0.20656583,
-0.46478077,
1.89355111
],
[
-0.54568029,
-1.15288704,
-1.43453796
],
[
-0.01047056,
-0.48674269,
-1.05493635
],
[
0.24928021,
0.16658353,
-0.33517476
],
[
0.30589525,
-0.62402103,
-1.45039969
],
[
0.08666695,
0.44393124,
0.08399896
],
[
-0.34894015,
1.36633143,
-0.4128711
],
[
1.08841691,
0.0350806,
-0.53821292
],
[
0.16504199,
-0.11058412,
-0.93947229
],
[
1.07123274,
-0.61032475,
-0.03840482
],
[
-0.56252893,
-0.37831945,
-1.71451788
],
[
-0.52132107,
-0.20523774,
0.43271164
],
[
-0.03086184,
0.69243293,
0.04820217
],
[
0.45801578,
0.91685202,
-0.35147451
],
[
0.28015227,
-0.92055119,
0.43573971
],
[
-0.48982587,
0.03333336,
-0.18597923
],
[
-0.59172227,
-0.14113581,
0.00306032
],
[
0.61134816,
0.36128884,
1.00881913
],
[
0.63336773,
0.19173023,
0.98338795
],
[
0.40919059,
0.20812181,
0.00721271
],
[
0.57045044,
-0.42985162,
0.34133043
],
[
-0.16430724,
0.14288294,
-0.45369513
],
[
0.47194738,
-0.02920714,
-0.12127347
],
[
0.11464806,
-0.16773673,
0.89805734
],
[
-0.30067645,
0.39193484,
-0.60077706
],
[
-0.50486854,
-0.14838564,
0.05368758
],
[
-0.30656619,
0.81124117,
2.26505427
],
[
-1.39519838,
-0.45753511,
1.31813319
],
[
-0.46620298,
0.89374753,
0.60461679
],
[
-0.38718273,
-0.5054174,
0.78331067
],
[
-1.12094001,
0.08995909,
0.33659738
],
[
0.26542716,
0.83442747,
0.47565924
],
[
-0.19041725,
1.13418792,
-1.16377489
],
[
-0.12443835,
-0.31200428,
0.55635541
],
[
-0.52774681,
0.80515372,
0.0699658
],
[
0.01713752,
0.09988427,
-0.04039217
],
[
0.48525189,
0.007692,
0.02878119
],
[
-0.43803709,
-0.91829441,
0.34763323
],
[
0.66937728,
0.27780171,
0.23014298
],
[
0.26076375,
0.17517661,
1.6330531
],
[
-0.13438047,
0.19227126,
-0.68526965
],
[
-0.3137041,
0.28980568,
0.03580888
],
[
-0.20296113,
0.3468001,
0.70544408
],
[
0.00645178,
-0.3920924,
-0.55107786
],
[
-0.64496376,
-0.66574652,
0.07497882
],
[
-0.30382342,
-0.41560008,
0.24548444
],
[
1.15791787,
-0.77591705,
-0.08602251
],
[
0.18303311,
0.16772087,
0.93424032
],
[
-0.0638496,
0.25731947,
-0.42678382
],
[
1.05475382,
0.4844527,
1.4069775
],
[
-0.196733,
-0.42524638,
0.24101783
],
[
-0.29746931,
-0.91020157,
-0.27822373
],
[
-0.02316153,
0.34436547,
0.17239011
],
[
0.18037693,
-1.33500347,
-0.21160102
],
[
1.11832912,
-1.08005872,
0.9747838
],
[
0.01216632,
0.23980606,
-0.44140009
],
[
-0.26663823,
0.30196675,
0.19606662
],
[
0.31587477,
1.13383744,
0.35183138
],
[
-1.19776955,
0.60753175,
0.32355601
],
[
-0.64239474,
0.34342892,
1.08565673
],
[
-0.32088486,
0.81448862,
0.01271108
],
[
-0.43377566,
0.00813325,
0.39830253
],
[
1.99936479,
-0.27916109,
-0.852019
],
[
-0.22824584,
0.44480772,
-0.01812921
],
[
0.0006753,
0.0948815,
-0.30561633
],
[
0.15708067,
-0.57926286,
-1.08937168
],
[
1.73341632,
0.3923322,
-0.41128859
],
[
1.08381932,
-0.2044425,
-0.60860008
],
[
-0.79392637,
-0.96953761,
0.15427104
],
[
-0.34575689,
-0.07794522,
-0.8926415
],
[
0.21043698,
0.66352607,
-0.08065843
],
[
0.22605229,
0.26503844,
-0.72094849
],
[
-0.60971371,
0.76816538,
0.27673712
],
[
0.25203884,
-0.19519949,
0.59969772
],
[
-0.27521463,
-0.28677458,
0.02464285
],
[
-0.30466969,
0.23639414,
-0.56704632
],
[
-1.39204272,
-0.3167406,
-0.49327641
],
[
0.16770083,
-0.18847071,
0.37119388
],
[
0.10249646,
0.49005128,
0.30771956
]
] |
[
[
0.02088509486756331,
-0.005867547571194717,
-0.0002045320695270003
],
[
-0.005867547571194717,
0.024536570543870966,
0.003192603420617833
],
[
-0.0002045320695270003,
0.003192603420617833,
0.022779938713483446
]
] | true
| null | null | null | null | null | 2.791544
| 1.017411
| null |
CO_2162075513412850189408725
|
2162075513412850189408725834669550371383849633507480329332163913056155042065850966803936932837133720707477473560683612911994732949211197073887345392668013
|
1559868588845235641843219080735438695450956696858755137878665206168022688516596792553746723537091621897070124888913585773597555150437877283332932835795647
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32718398,
1.52409099,
8.56800741
],
[
0.96616826,
10.38066456,
6.44979645
],
[
2.0082691,
5.67421061,
4.2584929
],
[
2.22690531,
7.01673467,
1.11596861
],
[
10.88926092,
5.30094949,
10.21994491
],
[
9.11388524,
8.61060697,
4.85980588
],
[
7.55294567,
0.29300123,
7.83538765
],
[
5.83423554,
2.41785855,
6.1084722
],
[
9.72596945,
2.51957889,
0.15896709
],
[
9.67344973,
0.71712875,
5.42241508
],
[
1.38220672,
10.02546342,
9.81333411
],
[
5.90008629,
6.53098096,
4.51829809
],
[
4.54155765,
10.30269051,
5.85930886
],
[
6.249162,
2.91446246,
9.94363302
],
[
5.2534466,
6.42184792,
9.68541612
],
[
10.86775528,
5.91658835,
7.00958538
],
[
7.34363414,
4.92090853,
1.24472046
],
[
3.8893615,
0.9969817,
2.86074668
],
[
8.40957406,
7.9110985,
8.21013476
],
[
10.15536873,
6.07059989,
2.26343756
],
[
2.51687611,
2.00192331,
5.89918593
],
[
4.19663332,
9.49901905,
0.36275659
],
[
0.56046791,
2.80761471,
3.3156166
],
[
9.22864815,
10.5907763,
10.86997315
],
[
2.72622469,
7.61274146,
7.10114957
],
[
3.19853532,
1.23657531,
10.9930336
],
[
2.79594052,
4.17841087,
8.51827918
],
[
3.72996888,
4.25607891,
0.78242436
],
[
7.33202271,
8.1733025,
0.27134252
],
[
7.43234657,
10.96550664,
2.28776562
],
[
3.34716873,
8.49769519,
3.83337947
],
[
8.50213762,
3.83663377,
4.78115058
],
[
0.92936909,
5.29145544,
8.64692634
],
[
7.63749857,
7.29804403,
4.99713726
],
[
5.95434861,
0.22510595,
6.41932506
],
[
10.58380364,
10.13940381,
5.2749118
],
[
3.81459927,
8.16845028,
1.89264628
],
[
0.14261344,
4.9269934,
3.31697389
],
[
10.21366233,
2.32156881,
4.31047231
],
[
3.48089912,
6.13316529,
8.25826779
],
[
9.87698534,
7.60037673,
6.48474687
],
[
8.17695673,
9.72146131,
7.36917911
],
[
1.2558991,
6.32918488,
6.05147878
],
[
8.46862323,
8.68375939,
9.95441818
],
[
9.49083323,
1.08182463,
7.35835372
],
[
1.51511583,
8.65833565,
8.1636112
],
[
3.63475703,
6.15149526,
11.11799345
],
[
2.88863233,
11.32742519,
6.43516978
],
[
9.53651511,
4.66360105,
0.37567421
],
[
1.89280557,
3.6928552,
4.94229634
],
[
2.80731142,
3.42931454,
10.3704478
],
[
5.08357755,
1.45976135,
10.43643201
],
[
8.70329641,
0.78192246,
1.17242977
],
[
5.61915013,
3.90254854,
0.91777511
],
[
8.59378463,
9.60159658,
1.14091549
],
[
10.95758559,
9.72047723,
10.64620001
],
[
2.64089527,
5.16642081,
2.11049791
],
[
2.18456463,
8.686459,
11.32875879
],
[
6.56802485,
4.29461003,
5.25470622
],
[
10.06216244,
7.63481414,
3.42349047
],
[
8.32664356,
10.59558173,
4.15767587
],
[
1.47907653,
0.95906928,
9.94223404
],
[
3.39970657,
10.64091761,
10.10682806
],
[
9.73688423,
6.35662098,
8.84995383
],
[
9.80223954,
4.71053213,
5.91336792
],
[
8.39315686,
6.78482703,
1.40911123
],
[
6.10051511,
9.69262568,
1.13174954
],
[
6.15883647,
6.03977954,
2.70320678
],
[
5.24582601,
8.57996938,
4.67298101
],
[
2.13089167,
8.88133045,
5.47475398
],
[
10.07760009,
1.07471862,
10.17605796
],
[
6.64541464,
6.14656668,
11.04047621
],
[
4.26038765,
8.86109202,
7.23325894
],
[
0.29256051,
10.81864575,
8.2421481
],
[
4.99818037,
4.30595726,
9.34563359
],
[
2.01128469,
1.39185961,
3.7688587
],
[
1.60006062,
2.69142246,
7.64986545
],
[
0.38611643,
6.13317583,
0.60288428
],
[
3.60632156,
11.23168402,
1.18887858
],
[
5.82050877,
0.73100553,
2.84310159
],
[
4.40087159,
1.73531416,
4.85137228
],
[
6.7370391,
6.91502465,
8.36250159
],
[
7.62905975,
0.10330251,
9.76498559
],
[
3.6473649,
6.5118995,
4.96377978
],
[
0.32734948,
1.023616,
6.21499218
],
[
1.75553186,
7.42880382,
3.10965794
],
[
8.68546528,
4.65461151,
2.99853748
],
[
10.74844479,
3.32982511,
9.77244622
],
[
3.21261297,
2.39582937,
1.50712827
],
[
7.79839349,
3.06143597,
11.15991653
],
[
11.22337799,
2.5979974,
1.48598359
],
[
3.71725599,
10.48275639,
3.90238278
],
[
7.89740708,
1.97701189,
5.50234472
],
[
5.54972626,
8.330787,
10.53685897
],
[
6.66756549,
2.28168822,
8.01533275
],
[
4.00538506,
3.052551,
6.99832721
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4949"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183080521928142152994743
|
11830805219281421529947432742556474307375214444207757060822940904098820710393715640542156861875839126266018196112775723967337212067151894599708425621893554
| 2025-04-16T18:56:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.460088
|
[
[
-1.01410836,
0.51117632,
-1.73573197
],
[
-0.56991248,
-1.55300942,
0.88001282
],
[
0.77927868,
1.21532213,
-2.43238447
],
[
-0.2703548,
0.20724661,
1.0491046
],
[
0.53096422,
-0.44626882,
-0.35571771
],
[
-1.34605232,
0.38317089,
1.27522702
],
[
-0.05272175,
-0.17319568,
-0.026593
],
[
0.1108965,
-0.47317714,
1.0748893
],
[
1.07250238,
-0.23936,
-0.0720025
],
[
-0.02478376,
-0.35638742,
-0.34552511
],
[
-0.35007501,
0.92355109,
0.50120286
],
[
0.71791723,
1.96667511,
1.71983488
],
[
0.4027489,
-0.12280279,
-0.04971508
],
[
-0.27086401,
1.81326291,
0.06574666
],
[
-0.12244819,
-0.52988754,
0.03260888
],
[
-0.11534823,
1.05967427,
0.60063014
],
[
0.20889908,
-0.0107238,
-0.27477163
],
[
0.41901089,
0.31986119,
-0.15859854
],
[
0.41995107,
0.99309285,
0.57119092
],
[
0.84006439,
-0.29700156,
-0.33767987
],
[
-0.79196868,
-0.60018409,
0.45399087
],
[
-0.04617894,
-0.36761066,
-0.30043714
],
[
-0.42491101,
0.16248969,
-1.42953467
],
[
1.23117705,
0.52199502,
0.20754211
],
[
0.80746931,
-0.69759661,
-0.85017587
],
[
-0.51518566,
-0.43576177,
-0.58317403
],
[
-0.73058313,
1.21914413,
0.46685134
],
[
-0.65774427,
-0.09852697,
-0.33489651
],
[
0.17469588,
-0.09871545,
-0.09511452
],
[
0.29624191,
-0.10457353,
0.02233107
],
[
-0.89991333,
0.51665255,
-0.28274555
],
[
-0.03754205,
1.23902883,
-0.09468844
],
[
1.03802053,
0.0161643,
-1.72672102
],
[
0.1789722,
-0.37578149,
-0.22267146
],
[
-0.25828119,
-0.7541179,
0.46118048
],
[
-0.03779854,
-0.02536588,
-0.25730794
],
[
-0.39864232,
0.46425506,
-1.44221211
],
[
-0.13883395,
-0.21155002,
0.01244746
],
[
-0.2457279,
-0.20189763,
0.48960384
],
[
-0.05366797,
0.26801745,
0.36174916
],
[
1.16483772,
-0.84118982,
-0.9239738
],
[
-0.51689216,
0.96043066,
0.04147934
],
[
-0.54456803,
-0.77288922,
0.6583012
],
[
-1.00395784,
-0.66775791,
0.35635007
],
[
-0.42974051,
0.08914697,
0.08489799
],
[
-0.8618301,
1.40092728,
1.74053378
],
[
-0.18561493,
0.30421337,
0.02729422
],
[
-0.36177416,
0.03072863,
-0.05547673
],
[
-0.32047329,
0.59150222,
0.18828563
],
[
0.20698987,
-1.32751832,
0.28960017
],
[
1.28326336,
-0.19742597,
0.34355149
],
[
-0.37064742,
-0.05200178,
0.12983969
],
[
-0.32549566,
-0.73483918,
0.41969414
],
[
-0.20232595,
-0.18847258,
0.85389211
],
[
-0.41104458,
0.06388719,
0.09032984
],
[
0.23203518,
-0.02223564,
-0.2499342
],
[
-0.21509003,
0.09004512,
-0.52399977
],
[
0.86928754,
-0.91372617,
0.37675663
],
[
0.45533082,
0.5042151,
-0.49600913
],
[
0.02815617,
-1.17433846,
-0.9611317
],
[
-0.41306231,
-0.30719913,
0.38955417
],
[
0.8490907,
-0.68466926,
0.96647489
],
[
-0.03139191,
-0.33125936,
-0.44352529
],
[
-0.91805252,
0.4209702,
-0.33117482
],
[
0.5290347,
-0.19541122,
0.11140639
],
[
0.48032524,
-0.29965031,
0.25475826
],
[
0.56711628,
0.07284168,
0.47282603
],
[
0.07543108,
-0.56400012,
-1.49141793
],
[
0.72414036,
-1.09567909,
0.39125992
],
[
-0.47198891,
0.3408812,
0.74295353
],
[
0.42408352,
0.4560067,
-0.69397437
],
[
-0.44230496,
0.19389498,
-0.8771548
],
[
-0.26173331,
0.6283341,
0.10602676
],
[
0.71253488,
0.63793299,
-0.704121
],
[
-0.49074793,
0.3346858,
-0.35859522
],
[
-0.38304671,
1.00031872,
-0.23376566
],
[
0.84777641,
0.16305324,
-0.63762771
],
[
-0.7707724,
0.37380787,
0.61659019
],
[
-0.36527306,
0.86745623,
1.21272518
],
[
0.4801398,
-0.00944989,
-0.48780739
],
[
-0.18939727,
-0.08065006,
-0.90705189
],
[
-0.49876047,
-0.30556268,
0.11733653
],
[
0.04255691,
-1.36627755,
-0.47794075
],
[
0.01596329,
-0.2302387,
0.4246083
],
[
0.50452722,
-0.0096677,
-0.47784973
],
[
0.3148842,
-0.03678036,
-0.48900213
],
[
0.52120673,
-0.25335629,
0.56375588
],
[
-1.03081331,
-1.33360625,
1.33180618
],
[
0.0758952,
-0.27560058,
0.37353295
],
[
-0.56671881,
0.49501348,
-0.1415662
],
[
0.2328753,
-0.07248083,
0.92287667
],
[
0.20241846,
-0.04843882,
0.27418204
],
[
-0.03687672,
-0.61014312,
0.20224127
],
[
0.00443284,
-0.55746721,
0.06988865
],
[
0.10019623,
-0.18252187,
0.17442964
],
[
0.91818767,
0.02128684,
-0.25180059
]
] |
[
[
0.0465913382462958,
-0.0028982301012989544,
0.0018152253017821593
],
[
-0.0028982301012989544,
0.0372469406339249,
0.006191516965867837
],
[
0.0018152253017821593,
0.006191516965867837,
0.03282576056673414
]
] | true
| null | null | null | null | null | 2.828565
| 0.982399
| null |
CO_1336978087387672537242916
|
1336978087387672537242916558907052307012560145976675032131975865786281602105712963673252116857486606282073552000671504027271570724829607086239555783011946
|
2636030026251426084595277686207580431509698680909494278590652116721267997340447181541240815246017734330479477606076677906004333846445620880128836177696261
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24291297,
1.43136915,
8.51353481
],
[
1.10416707,
10.47079431,
6.33359842
],
[
1.81013882,
5.63344156,
4.26708614
],
[
2.32602948,
7.01891153,
1.00390201
],
[
11.27945576,
5.05212988,
10.25898971
],
[
9.31904687,
8.57844657,
4.72749394
],
[
7.67840731,
0.4046509,
8.19183527
],
[
5.8811656,
2.62771934,
6.25834415
],
[
9.69836885,
2.40192297,
11.30938175
],
[
9.72994612,
0.8002769,
5.25656008
],
[
1.34401049,
9.8985158,
9.67686514
],
[
5.89535269,
6.43633502,
4.31526856
],
[
4.59656376,
10.72334258,
5.95998733
],
[
6.0639022,
2.53850785,
10.17581959
],
[
5.19379833,
6.46520124,
9.62387479
],
[
10.88372688,
5.91210785,
7.10312352
],
[
7.27265473,
4.84915554,
1.23213979
],
[
3.8783596,
0.90656859,
3.04612295
],
[
8.47224222,
7.81216456,
8.36948818
],
[
10.15693708,
5.98508568,
2.08098975
],
[
2.49703376,
2.14762632,
6.04027646
],
[
4.0866943,
9.68767738,
0.19476643
],
[
0.86686293,
2.6709051,
3.11610593
],
[
9.26183343,
10.39750537,
11.05011664
],
[
2.95817901,
7.62364287,
6.78871352
],
[
2.40957461,
1.36954368,
0.04995086
],
[
2.91377793,
4.08944886,
8.6897977
],
[
3.69909903,
4.19415895,
0.65899626
],
[
7.10549536,
8.22323172,
0.44992797
],
[
7.43374656,
11.17641621,
2.25182398
],
[
3.52840155,
8.41132765,
3.74424525
],
[
8.40688884,
3.97943529,
4.72556384
],
[
0.99517123,
5.25336741,
8.52056695
],
[
7.59558954,
7.53073953,
4.81715352
],
[
6.253294,
0.45964442,
6.61895911
],
[
10.62068733,
10.19681721,
5.40257817
],
[
3.58409525,
8.49326908,
1.75267602
],
[
0.30269887,
4.79780933,
3.12007048
],
[
10.51015725,
2.17025665,
3.99708152
],
[
3.67575143,
6.20366048,
8.10009842
],
[
9.64552454,
7.69090834,
6.70985236
],
[
8.09648803,
9.75960508,
7.97237098
],
[
1.20479478,
6.5649593,
5.96293165
],
[
8.47048603,
8.68136195,
10.2902825
],
[
9.35394234,
1.07847708,
7.24151772
],
[
1.8946243,
8.82991672,
7.79622875
],
[
3.66259419,
6.08439826,
11.14375402
],
[
2.94328575,
0.12915768,
6.75577228
],
[
10.04786863,
4.40147976,
0.46141976
],
[
1.92580663,
3.73103884,
4.83400373
],
[
1.90267406,
3.94821535,
10.59271241
],
[
4.02761556,
2.19675534,
10.59357526
],
[
8.75431576,
0.84963511,
1.06924883
],
[
5.63075759,
3.74993325,
0.6760427
],
[
8.46882467,
9.53691063,
1.39626204
],
[
11.07469576,
9.84114544,
10.95724502
],
[
3.04538404,
5.23934868,
2.24535322
],
[
2.20341813,
8.57407858,
10.90616574
],
[
6.55795537,
4.38723365,
5.55047435
],
[
10.28867053,
7.5182368,
3.52782023
],
[
8.58361341,
10.82730832,
3.92831601
],
[
0.8888971,
0.9070535,
10.08407017
],
[
3.02512703,
10.93178355,
10.2347822
],
[
10.10757139,
6.316893,
8.97967084
],
[
9.68022639,
4.7717457,
6.01838799
],
[
8.41424976,
6.76053851,
1.33533659
],
[
5.99995481,
9.96067538,
1.01765835
],
[
6.31348439,
5.18323137,
2.99377804
],
[
5.43038791,
8.05513573,
3.33769643
],
[
2.23820642,
9.08535913,
5.22252486
],
[
9.42719197,
0.76771305,
9.88884138
],
[
6.45449244,
6.25414485,
0.03386641
],
[
4.62837091,
8.76174103,
6.40165594
],
[
0.10773361,
10.59259447,
8.17661515
],
[
4.87952462,
4.35806968,
9.58256883
],
[
2.04182905,
1.141501,
4.07402877
],
[
1.61804424,
2.58899335,
7.99178043
],
[
0.48064533,
6.30825988,
0.51376456
],
[
3.38245597,
11.29831198,
1.28573842
],
[
5.85977654,
0.96794972,
2.81841551
],
[
4.40946778,
1.64151782,
5.18619858
],
[
6.82756776,
6.84181286,
8.46581123
],
[
6.76052582,
0.74372873,
9.99616814
],
[
3.75361955,
6.57402238,
4.8429321
],
[
0.41664606,
1.11993123,
6.32107972
],
[
1.79598832,
7.32886868,
3.09637857
],
[
8.7763693,
4.582826,
2.78387035
],
[
10.66662255,
3.27137573,
9.40271096
],
[
2.8840007,
2.51496561,
1.8091902
],
[
7.84735165,
3.16720288,
11.18048794
],
[
0.22836013,
2.15332452,
1.15918745
],
[
4.13113685,
10.45893771,
4.01092997
],
[
7.95429276,
2.16922521,
5.15972063
],
[
5.3113397,
8.42046414,
10.4165295
],
[
6.58889105,
2.56604727,
8.13503581
],
[
3.89922252,
3.26976568,
7.0662933
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2786"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183329495886945235508130
|
11833294958869452355081301085597402780647586264666557948102372053792226200271680051985449049124115284299270289921352983953006960656458135081073505014124242
| 2025-04-16T18:31:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.913183
|
[
[
1.58498112,
-0.56081707,
-0.37204808
],
[
0.62886513,
1.25726623,
0.05164141
],
[
0.68004468,
0.66947385,
-0.52168475
],
[
0.35618869,
1.07432816,
0.53189135
],
[
-0.0414315,
0.04098231,
-0.71642249
],
[
-0.68173648,
0.38704239,
0.04482265
],
[
-0.85607346,
0.69586593,
-0.19512263
],
[
0.061337,
-0.47439419,
-0.15725903
],
[
-0.56619939,
1.20571171,
0.14385457
],
[
-0.72888229,
0.84484974,
1.04777032
],
[
-0.63141299,
0.75485389,
0.11785876
],
[
0.64945084,
0.20310067,
-0.55537436
],
[
-0.7718913,
0.07212337,
0.4652548
],
[
0.20650607,
-0.38053993,
0.90521317
],
[
0.64135668,
0.24609025,
-0.26539999
],
[
-1.88737151,
0.15705943,
1.01190197
],
[
0.04019163,
-0.03678858,
-0.3939835
],
[
-0.63650126,
0.90894459,
-0.85059388
],
[
0.75477487,
-1.20544173,
-0.57580179
],
[
-1.36968491,
-0.42886475,
1.1977507
],
[
0.91400328,
-0.22700181,
0.8107773
],
[
-0.31438848,
-0.17450774,
0.16281822
],
[
0.45945505,
-0.83197713,
-0.20021697
],
[
-1.37983048,
-0.87624411,
0.20851459
],
[
0.83406738,
-0.48663084,
-0.25853433
],
[
-0.99644936,
1.28963011,
0.25210368
],
[
-0.87552194,
0.04158337,
0.14270277
],
[
0.20353515,
-1.56173109,
-0.21744391
],
[
-1.90231602,
-1.08419389,
-0.35881474
],
[
0.89393215,
0.77099209,
-0.47525114
],
[
-1.44910478,
0.05554601,
-0.90687394
],
[
0.473623,
0.18473182,
0.4188583
],
[
-0.19751901,
-0.18614619,
-0.61391209
],
[
-0.16432404,
0.3714686,
-0.10317502
],
[
0.61510813,
0.80738969,
0.77219997
],
[
-0.19884826,
-0.09066703,
0.3021144
],
[
0.88905826,
0.02898943,
0.76204988
],
[
-0.18059001,
0.98176002,
0.14580664
],
[
-0.48549279,
-0.70838413,
0.31419927
],
[
0.17927622,
-0.01521282,
0.22139055
],
[
-0.16258464,
0.09937049,
0.14485312
],
[
0.23282581,
-1.59643747,
-0.15863991
],
[
0.51273277,
0.53665843,
-0.54559848
],
[
0.06526726,
0.90208171,
0.17059435
],
[
0.75718522,
-0.24203628,
-0.68894364
],
[
0.48219487,
-0.14280002,
-0.72909348
],
[
-0.23734412,
-0.25533395,
0.07847164
],
[
0.93272471,
-1.52266572,
-0.24346233
],
[
0.33942794,
0.08605028,
0.15014246
],
[
-0.38440689,
0.83115096,
-0.3556248
],
[
0.26126036,
-0.06257682,
0.76780026
],
[
-0.31261167,
-0.73916102,
0.22759279
],
[
-0.89289424,
-0.74592731,
0.05178369
],
[
-0.30950644,
-0.00198858,
-0.23732438
],
[
0.84703793,
1.09758541,
-0.1549725
],
[
0.54377981,
0.02355843,
0.18482733
],
[
-0.19813063,
0.20659296,
0.22537659
],
[
-0.12157612,
0.22620917,
-0.23705987
],
[
-0.51131296,
-0.63461431,
0.23699667
],
[
0.42239171,
-0.21278797,
-0.26646869
],
[
-0.55746366,
-0.20252618,
-0.20486953
],
[
-0.03335901,
0.00199903,
0.13895933
],
[
-0.44723122,
0.02795325,
-0.78181668
],
[
0.09760291,
-0.17302577,
-0.00805573
],
[
0.09088678,
0.34381632,
-0.64442491
],
[
1.24066169,
-0.15664722,
0.79485034
],
[
-0.12283681,
-0.64634088,
-0.35726558
],
[
0.13320981,
0.05178487,
1.29349329
],
[
0.64413959,
-0.45956439,
0.19233142
],
[
-0.08160374,
0.45585455,
1.22750799
],
[
0.52724724,
0.85140062,
-0.57296731
],
[
0.50298986,
-0.04951369,
0.09802526
],
[
-0.02389445,
0.41917112,
-0.33245594
],
[
-0.46348368,
-0.13971638,
0.88317875
],
[
-0.28110786,
1.83983504,
0.22543334
],
[
-0.37809104,
-0.01144504,
-0.36006625
],
[
-0.18304116,
-0.10142606,
-0.20471662
],
[
-0.32148401,
-0.10673473,
-0.39967209
],
[
0.06321807,
0.08286179,
0.28096792
],
[
0.26138657,
0.02424569,
-0.19136098
],
[
0.43186482,
0.08883021,
0.49129536
],
[
0.39346409,
0.7428963,
0.08761518
],
[
0.61313459,
-0.30776873,
0.17127095
],
[
0.52429567,
0.27605712,
-0.37714913
],
[
-0.89065073,
-0.18927523,
-0.92879675
],
[
-0.11621389,
-1.01281862,
-0.52525086
],
[
-0.87216613,
-0.05465934,
0.40582302
],
[
0.08599291,
-0.41397537,
-0.09046617
],
[
-0.24058265,
-0.48473518,
-0.10058154
],
[
1.00681083,
0.06434367,
0.67178405
],
[
-0.22015733,
0.09864245,
-0.36558833
],
[
0.24771351,
-1.90969635,
0.56556978
],
[
0.13221073,
0.48548665,
-0.32526845
],
[
0.34449752,
0.26602378,
0.42610169
],
[
0.39631652,
-0.64485471,
-1.67804077
],
[
0.34517069,
-0.48258399,
-0.33757803
]
] |
[
[
0.0242014000432979,
-0.002587925379868332,
0.007139791338540546
],
[
-0.002587925379868332,
0.022310204627846737,
0.0032845050799532927
],
[
0.007139791338540546,
0.0032845050799532927,
0.025767946731981173
]
] | true
| null | null | null | null | null | 2.21879
| 0.949366
| null |
CO_1581012868748123183448026
|
1581012868748123183448026148498342963871720821891654551294933460296941994895283698208951163841390141256876200948550495132688131792174781814458282265233047
|
3446320413689148879299179485774629200096594864726267526676542913785501714234321082528785694803697838062385098957555877181306291625638395586600323339577124
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26261041,
1.60759692,
8.75316717
],
[
1.10229826,
10.29702789,
6.42546828
],
[
1.88147851,
5.67548032,
4.17231251
],
[
2.21536503,
6.99082535,
1.01684081
],
[
10.76090333,
5.305062,
10.26125766
],
[
9.28864696,
8.50574926,
4.9061076
],
[
7.57678849,
0.29385072,
7.83788457
],
[
5.76154401,
2.67080551,
6.12503906
],
[
9.6880099,
2.3943946,
0.28682039
],
[
9.9148691,
0.61782399,
5.32413462
],
[
1.43419803,
9.9710801,
9.74969614
],
[
5.9207685,
6.5058289,
4.57294391
],
[
4.51225649,
10.2997889,
5.93306389
],
[
6.26013184,
2.95564969,
9.88133193
],
[
5.11285288,
6.42924578,
9.57841451
],
[
10.93340164,
5.84525863,
7.15989352
],
[
7.29241358,
4.9969944,
1.28826219
],
[
4.02471633,
1.02998525,
3.00262608
],
[
8.15743569,
7.90695699,
8.12497992
],
[
10.22396452,
6.0627885,
2.03458369
],
[
2.3520197,
2.10881434,
5.84579859
],
[
4.25296068,
9.51871004,
0.26061208
],
[
0.52239949,
2.85927905,
3.30640171
],
[
9.24261364,
10.56869398,
10.89825069
],
[
2.69667133,
7.60216668,
7.01903638
],
[
3.2165092,
1.16044695,
11.02558714
],
[
2.88816272,
4.13460811,
8.57567026
],
[
3.73839705,
4.26340052,
0.7484817
],
[
7.28159239,
8.17119135,
0.31367573
],
[
7.49115226,
10.87909604,
2.39159778
],
[
3.45077679,
8.57280967,
3.73513878
],
[
8.55700551,
3.84082809,
4.83155791
],
[
0.89695909,
5.36101197,
8.82348845
],
[
7.61265309,
7.40755037,
5.11975246
],
[
5.85714355,
0.25729048,
6.46388815
],
[
10.76551174,
10.05740879,
5.33647239
],
[
3.66069253,
8.26647673,
1.7455887
],
[
0.24081448,
4.85581051,
3.07987504
],
[
10.15516707,
2.40955093,
4.26966905
],
[
3.47820156,
6.13463496,
8.16868412
],
[
9.87197406,
7.55993114,
6.65361463
],
[
7.96467437,
9.76721208,
7.31884837
],
[
1.19508921,
6.2557328,
6.07934664
],
[
8.3082276,
8.53514503,
9.98493637
],
[
9.39027451,
1.02896015,
7.34645044
],
[
1.42218961,
8.74083971,
8.0502902
],
[
3.51301897,
6.07274956,
11.06642994
],
[
2.82285001,
0.1824742,
6.49620807
],
[
9.64556419,
4.63435778,
0.5441946
],
[
1.76541338,
3.78633317,
4.90555189
],
[
2.71961877,
3.3152646,
10.38491937
],
[
5.00768303,
1.66532971,
10.42865983
],
[
8.83606346,
0.71952937,
1.23779663
],
[
5.60554787,
3.96443564,
1.17418902
],
[
8.54267566,
9.42678399,
1.19678808
],
[
10.93312033,
9.70821774,
10.49075472
],
[
2.78269502,
5.22822159,
2.19442371
],
[
2.24391221,
8.57806658,
11.06219677
],
[
6.60577979,
4.58959235,
5.27187027
],
[
9.99512027,
7.47331456,
3.47695225
],
[
8.64810246,
10.5777949,
4.12451892
],
[
1.36608669,
0.81700135,
10.11128737
],
[
3.4654881,
10.6457841,
10.12233142
],
[
9.68750959,
6.27877065,
8.90114765
],
[
9.75748713,
4.49450512,
6.31351623
],
[
8.38937517,
6.77664245,
1.16390541
],
[
6.10182776,
9.73694359,
1.29436565
],
[
6.16179632,
6.18302189,
2.66996916
],
[
5.18790651,
8.67033773,
4.65728358
],
[
2.23998267,
8.86785973,
5.35706781
],
[
10.02262185,
0.9414141,
10.27521306
],
[
6.48834332,
6.05201931,
11.02123523
],
[
4.22197005,
8.826145,
7.27027938
],
[
0.45594986,
11.01836262,
8.12439407
],
[
4.91781964,
4.26455715,
9.3784042
],
[
1.99772537,
1.53948955,
3.81864449
],
[
1.46071394,
2.74670965,
7.82427177
],
[
0.29861162,
6.40125952,
0.5585113
],
[
3.59997735,
11.20890347,
1.26139665
],
[
6.00693801,
0.71037102,
2.90253686
],
[
4.34534172,
2.07902725,
4.79933644
],
[
6.56270676,
6.7488821,
8.17543959
],
[
7.60720641,
11.29325198,
9.72731008
],
[
3.69069873,
6.50612732,
4.86571809
],
[
0.47999706,
1.02503582,
5.99051299
],
[
1.70146633,
7.48384085,
3.1268255
],
[
8.77469502,
4.65473602,
2.95953821
],
[
10.62732509,
3.32969731,
9.85828365
],
[
3.37398113,
2.40418344,
1.50576612
],
[
7.73374854,
3.16369027,
11.18487485
],
[
11.24903183,
2.36807299,
1.53291603
],
[
3.64938201,
10.67451426,
3.9803361
],
[
7.6736208,
2.12615048,
5.42103095
],
[
5.34677469,
8.27564619,
10.41435457
],
[
6.62334399,
2.34746023,
8.0748061
],
[
3.90104454,
3.27970487,
7.02535657
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5943"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183371969167102307413521
|
11833719691671023074135214203301107572065474609720523400043824349416816724814235100261144584897738568569218329420740966315651973293287589057852734403730424
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.035444
|
[
[
-0.23284985,
0.54600037,
0.01312289
],
[
0.33244193,
0.02653792,
1.06120853
],
[
-0.04350887,
0.45881432,
-0.80147061
],
[
-0.98659588,
-0.89507744,
0.62313399
],
[
0.06665026,
-0.71680007,
-0.38315481
],
[
0.34833037,
-0.73978497,
0.68322841
],
[
0.30853712,
-1.01407333,
-0.5227452
],
[
-0.6617299,
-0.0718712,
-0.64777881
],
[
-0.05874656,
1.28276206,
1.10293179
],
[
0.93562997,
2.01617586,
0.90998603
],
[
1.5068106,
-0.12182939,
-0.88853369
],
[
-0.99347024,
0.55413791,
0.2218254
],
[
-0.77517251,
-0.73796164,
-0.65575935
],
[
2.03416587,
-0.0058654,
0.84601413
],
[
-0.05598295,
0.15810054,
-0.21331695
],
[
-0.19141762,
0.6048428,
0.60688774
],
[
0.32489835,
-0.26169491,
-1.49418496
],
[
-0.90129562,
-0.60732657,
-0.35335779
],
[
-0.09769684,
0.87449064,
0.60217769
],
[
-0.02217979,
-0.39102542,
-0.59676735
],
[
-0.16164753,
0.51197539,
0.58134793
],
[
-0.35778535,
0.3901415,
-1.84102392
],
[
0.13899053,
0.58517314,
0.22800529
],
[
-0.96760928,
0.53340649,
-0.55060828
],
[
-0.37713332,
0.06538077,
0.26422119
],
[
-1.14188859,
-0.37889006,
-0.31961784
],
[
-0.69442751,
-0.46703065,
0.37187845
],
[
-0.47262597,
0.09475468,
1.21164945
],
[
-0.47828023,
0.50066111,
-0.11120704
],
[
-1.03534782,
0.01872641,
-1.41234538
],
[
-0.73495125,
-1.45390636,
-0.34010269
],
[
0.44645726,
-0.70698724,
-0.10853418
],
[
-0.28400607,
-0.50199795,
0.87079431
],
[
0.48781907,
0.57915427,
-0.60862833
],
[
0.31119573,
0.75248162,
-0.64725326
],
[
0.17573307,
-0.74403934,
0.05975908
],
[
-0.05454303,
-0.7675088,
1.9346216
],
[
-0.11519078,
-0.39278743,
-0.14427087
],
[
0.36316971,
-1.04558105,
-0.10414934
],
[
-0.10425628,
1.14277037,
-0.11276601
],
[
0.29807068,
-0.33454156,
-1.10860742
],
[
0.20078032,
-0.8058544,
0.19390724
],
[
-0.46741431,
0.18382884,
-0.46086517
],
[
-0.07945362,
-0.33242801,
-0.45585101
],
[
-0.21517241,
-0.45665713,
-0.19554188
],
[
0.19262046,
0.64776511,
-0.54562625
],
[
-0.34968813,
-0.01320919,
0.22780594
],
[
0.44944832,
-0.23809939,
-0.37539085
],
[
0.39764517,
0.93464301,
-0.38073393
],
[
-0.33281618,
-0.31184997,
-0.36049372
],
[
0.06991681,
0.20052734,
-0.12793674
],
[
-0.31305106,
0.11692819,
-0.50193775
],
[
0.07594956,
-0.37553681,
0.21036983
],
[
0.48882793,
0.26593201,
-0.25039803
],
[
0.05213186,
0.73633526,
0.20501052
],
[
-0.46549165,
-0.55356906,
1.02833976
],
[
0.19338397,
-0.55152456,
-0.41493498
],
[
-0.08896022,
0.21356841,
-0.01569955
],
[
-0.48523536,
0.81093247,
0.37715117
],
[
-0.39141922,
0.2352566,
-0.01746814
],
[
-0.02396624,
0.16637766,
-0.01100943
],
[
0.52185586,
-0.22442761,
-0.33580448
],
[
0.07946649,
1.07273239,
0.36717931
],
[
0.21839864,
-0.00883531,
-0.21272059
],
[
0.30104404,
0.28549403,
0.60054471
],
[
-0.12863849,
0.69230877,
-0.57489451
],
[
-0.1331664,
0.44646579,
0.49964116
],
[
-0.49647014,
0.3068522,
0.21972524
],
[
0.38158624,
-0.87466441,
-0.1210806
],
[
0.09433326,
0.07751307,
0.64251714
],
[
-0.44450932,
0.03678658,
0.15563015
],
[
0.53271292,
-0.25587369,
0.69123418
],
[
-0.13253261,
0.79715281,
0.18291977
],
[
0.92761401,
-0.63313174,
0.00548225
],
[
-0.22894758,
-0.37499974,
0.19968659
],
[
-0.43551876,
0.42232888,
0.21289519
],
[
-0.45101053,
0.1807022,
0.46642977
],
[
0.07606977,
0.05333597,
0.40770482
],
[
0.82337862,
0.0300659,
1.56800276
],
[
0.90663988,
-0.72383704,
-0.15366302
],
[
0.33349837,
0.07928239,
0.14763441
],
[
1.12852785,
0.18779765,
-0.60887481
],
[
-0.14442224,
0.44371331,
-0.31663658
],
[
0.60115014,
-0.40452506,
0.07089072
],
[
0.35581969,
-0.34240686,
-0.80979547
],
[
0.51278853,
0.09501954,
-1.04917748
],
[
-0.11885415,
-0.09854687,
-0.29483287
],
[
0.17750586,
-0.42884778,
-0.05889977
],
[
-0.20914565,
0.19152421,
-0.43815326
],
[
-0.7050256,
0.07634066,
-0.14702712
],
[
0.19882156,
-0.15885227,
0.50298561
],
[
-0.03228833,
0.59131525,
0.20469702
],
[
-0.70496331,
-0.80734073,
0.07071695
],
[
-0.13995964,
-0.2752591,
0.68018894
],
[
0.48217166,
-0.16124217,
0.65365721
],
[
0.81289194,
-0.49321091,
0.28004311
]
] |
[
[
0.05112572399733272,
-0.003438569767201536,
0.0011866225516701785
],
[
-0.003438569767201536,
0.04336437083029492,
0.006895317829868062
],
[
0.0011866225516701785,
0.006895317829868062,
0.04482178762173085
]
] | true
| null | null | null | null | null | 2.401758
| 0.909513
| null |
CO_6303617526294167635294035
|
6303617526294167635294035877553815922311137409493873003401077630404304124602415717590380953537814773042419203483762295196464273513318604396599930909904759
|
5240855841762706564697352137537769025958157247361091993793463590017074619864424656099388088170405087219487218036788211562396063325355329639326532335791737
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25872222,
1.43098972,
8.33169178
],
[
0.90499175,
10.28720279,
6.32524639
],
[
2.0578019,
5.61480049,
4.0038754
],
[
2.32108526,
7.2079477,
0.95872667
],
[
11.13313279,
5.08923076,
10.22169124
],
[
9.13207698,
8.5284999,
4.81012489
],
[
7.59116909,
0.54795125,
8.46075836
],
[
5.91166248,
2.65789877,
6.35159598
],
[
9.71763895,
2.2321484,
11.23221425
],
[
9.50075667,
0.67911369,
5.34890238
],
[
1.3550636,
9.96233301,
9.68163114
],
[
5.9744171,
6.56638105,
4.51836595
],
[
4.51889935,
10.82844456,
6.10557727
],
[
5.94901194,
2.70421534,
10.23362931
],
[
5.16227691,
6.50007587,
9.64764464
],
[
10.93032884,
6.02595307,
7.02764967
],
[
7.25623617,
4.78602444,
1.39781385
],
[
4.01391315,
1.09647589,
2.99691826
],
[
8.32487173,
7.96589139,
8.30803024
],
[
10.29486576,
5.88138902,
2.1249594
],
[
2.43145639,
2.07564685,
5.8574115
],
[
4.32726746,
9.72251688,
0.17498888
],
[
0.68596875,
2.57493598,
3.0284561
],
[
9.52139027,
10.2502672,
0.00777615
],
[
2.86619971,
7.58381292,
6.70842541
],
[
2.51041883,
1.31344291,
11.32762062
],
[
2.86700093,
4.2757708,
8.42542784
],
[
3.62770008,
4.25774481,
0.41666124
],
[
7.31539999,
7.97832874,
0.43850937
],
[
7.46783559,
10.90298429,
2.39206864
],
[
3.55716649,
8.6921538,
3.74025759
],
[
8.62923253,
3.83595842,
4.77600334
],
[
1.0006314,
5.31951941,
8.33874193
],
[
7.57281907,
7.35508231,
5.37119282
],
[
5.95045679,
0.38221057,
7.13104622
],
[
10.44723621,
10.16075786,
5.33743699
],
[
3.5895374,
8.68504745,
1.62741276
],
[
0.35551962,
4.711482,
3.08358287
],
[
10.21683143,
2.32459199,
4.18655081
],
[
3.6662013,
6.1451506,
8.01075482
],
[
9.77208684,
7.8211779,
6.83749981
],
[
7.90346862,
9.93316032,
7.99789363
],
[
1.33685078,
6.32678392,
5.93357599
],
[
8.54737584,
8.67480633,
10.3352274
],
[
9.30349196,
1.21849923,
7.35137268
],
[
1.6131484,
8.69175001,
7.8759582
],
[
3.69132899,
6.21760761,
11.13322025
],
[
2.70924838,
0.08545473,
6.71332181
],
[
10.11070175,
4.27994631,
0.51977783
],
[
2.10713383,
3.69340899,
4.70029566
],
[
2.05844214,
3.89485328,
10.42325257
],
[
4.12748782,
2.14341875,
10.7281564
],
[
8.81243115,
0.51898249,
1.22467361
],
[
5.51540894,
3.73951969,
0.85686551
],
[
8.64582681,
9.18756233,
1.56043177
],
[
0.03276789,
9.92875403,
11.10163652
],
[
2.9236394,
5.38396745,
2.07822772
],
[
2.32950595,
8.46765024,
10.73934965
],
[
6.69897532,
4.25171375,
5.34855705
],
[
10.07828972,
7.2871297,
3.6449909
],
[
8.25722117,
10.46306665,
4.20729058
],
[
0.98005048,
0.89525298,
10.0383288
],
[
3.17418517,
10.75378452,
10.0953186
],
[
9.92970277,
6.22338274,
8.98470751
],
[
9.86898317,
4.7599028,
5.97185276
],
[
8.4811306,
6.47710407,
1.33949012
],
[
6.24929206,
9.7134043,
1.09536423
],
[
6.29676379,
5.59545607,
2.88811672
],
[
5.51163711,
8.29903457,
3.70873198
],
[
2.05171963,
9.0480644,
5.18403169
],
[
9.46619972,
0.56149901,
9.95804987
],
[
6.52146402,
6.12303441,
11.14364854
],
[
4.44482946,
8.83011114,
6.37480899
],
[
0.0265167,
10.71508323,
8.17039817
],
[
4.72384821,
4.38963744,
9.59783551
],
[
1.96687194,
1.18961522,
3.89835819
],
[
1.65286165,
2.63123705,
7.6917261
],
[
0.35110596,
6.39053021,
0.47912706
],
[
3.36513377,
0.01009089,
1.23029794
],
[
5.93777789,
0.94686928,
2.63564187
],
[
4.42527477,
1.58046627,
5.10062229
],
[
6.65153373,
6.96166365,
8.40806632
],
[
6.57821952,
0.76898411,
10.13156081
],
[
3.74422678,
6.70077026,
4.8315161
],
[
0.27237737,
1.03280075,
6.23083328
],
[
1.77677374,
7.4494568,
3.08266359
],
[
8.78522663,
4.49678485,
2.91532317
],
[
10.54828856,
3.12400251,
9.55425254
],
[
2.86832185,
2.53245753,
1.78655636
],
[
7.85805162,
3.08740092,
11.28441447
],
[
0.04747388,
1.9871276,
1.2378168
],
[
4.12432235,
10.58709861,
4.03704334
],
[
7.87445862,
2.02861709,
5.33033744
],
[
5.42524418,
8.42036716,
10.3630726
],
[
6.5756749,
2.67928591,
8.19927901
],
[
3.93930432,
3.39816768,
6.85378842
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2552"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183530377455082861825364
|
11835303774550828618253642383018095224796156605480744586577883377186496336894010321610305950723658258284446537609669354227361444395765344412537422650899740
| 2025-04-16T16:30:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.90288
|
[
[
-0.93544226,
-0.863096,
0.47589519
],
[
-0.81078045,
0.83238401,
-1.43186213
],
[
-0.02486446,
1.34655126,
-0.53723517
],
[
-0.28948436,
0.46099505,
-0.35997833
],
[
0.32788173,
-0.40167134,
0.39121768
],
[
2.56347759,
1.41376954,
-0.9076982
],
[
1.25032755,
-0.57062782,
1.02125622
],
[
-1.33164554,
0.63811246,
-0.55990773
],
[
0.95367967,
-0.4372437,
-0.52558081
],
[
1.39144099,
0.66160223,
-0.80788858
],
[
-0.96344208,
-0.59754241,
-0.67079949
],
[
-0.79333573,
0.21410628,
-0.22926439
],
[
0.09373826,
0.2264798,
0.14986897
],
[
-0.99609954,
-0.60576041,
-1.3537656
],
[
0.42139179,
0.94083141,
-0.41656362
],
[
0.4772342,
-0.33627467,
0.16064474
],
[
0.10200158,
-0.584539,
0.34817753
],
[
-0.52841212,
2.08024661,
-0.09004222
],
[
-0.16562978,
-0.21177915,
-0.75899294
],
[
0.15837528,
0.22456932,
0.56258923
],
[
0.66382224,
-0.70618943,
-0.12903424
],
[
-0.68552985,
-0.44459573,
0.16760409
],
[
0.1735932,
-1.02899303,
-1.20785758
],
[
-0.34761395,
0.86615012,
-0.86690826
],
[
-0.34676918,
-1.16068472,
0.14763259
],
[
-1.06368918,
0.8018876,
0.55984437
],
[
1.28003707,
0.05368948,
0.04568779
],
[
-0.63829933,
-0.87744238,
-0.25832464
],
[
-0.58275692,
0.07103804,
0.41371594
],
[
-0.37454258,
0.54635766,
1.91250644
],
[
-0.27394787,
-0.00982296,
0.24316108
],
[
-0.59633304,
-0.26242365,
-1.78046383
],
[
-0.0151173,
0.28120341,
-0.56718506
],
[
-1.49379491,
-1.735173,
-0.01934427
],
[
-0.5411397,
0.41307535,
-0.27541345
],
[
0.40243869,
0.49635995,
0.06672925
],
[
-0.24796474,
0.45407013,
-0.84297797
],
[
0.62533228,
0.18655531,
0.29842282
],
[
-0.94117677,
-0.50952452,
1.01950364
],
[
-0.67958591,
0.09185402,
-0.14187117
],
[
-0.7469086,
0.05644996,
-0.45347915
],
[
-0.41326747,
-0.16826721,
-0.04105493
],
[
-0.5801417,
-0.03977401,
0.81029717
],
[
0.49858671,
1.03606491,
0.26435312
],
[
-0.62057128,
0.00109677,
1.07729227
],
[
0.02566468,
0.19545349,
-0.46050041
],
[
-0.09313275,
0.31317222,
0.22287901
],
[
-0.44800135,
-0.43629229,
0.81522777
],
[
-0.03431735,
-0.51584153,
-1.02766044
],
[
-0.58846836,
-0.58460669,
0.04407039
],
[
0.25161907,
-0.52108049,
0.02287007
],
[
-0.58165168,
0.18355726,
0.2787272
],
[
0.27818799,
0.93097116,
-0.50419099
],
[
0.47987156,
0.09476167,
-0.33075338
],
[
0.58856834,
-0.10832011,
-0.48198014
],
[
0.57366366,
-0.50240524,
0.20254683
],
[
0.60161565,
-0.55782392,
0.08583838
],
[
0.52914175,
0.51876301,
0.26332444
],
[
0.71508151,
0.01489121,
-0.2120709
],
[
-0.57302337,
0.85277069,
1.11608256
],
[
-0.44287726,
-0.81498013,
0.01164836
],
[
0.35449803,
0.389517,
0.74346243
],
[
1.07373855,
-0.64818909,
0.01526528
],
[
0.99204851,
-0.6131355,
-0.32089338
],
[
0.18341887,
0.29396194,
0.41899412
],
[
-0.24140489,
0.04329313,
0.13695157
],
[
-1.22824126,
-0.04517137,
-1.01261589
],
[
0.1997245,
0.34656403,
0.50438699
],
[
-0.36501423,
-0.44911623,
0.01829756
],
[
-0.14181678,
0.13022062,
0.68470302
],
[
0.55472311,
1.05405908,
0.45984646
],
[
-0.2988333,
-0.46452437,
0.21589399
],
[
0.20538517,
0.49106681,
0.27519475
],
[
0.39499433,
0.01112479,
0.31884646
],
[
0.41227157,
-0.92114543,
0.51731705
],
[
0.54921692,
-0.06751564,
0.05980947
],
[
-0.66534736,
0.57184603,
0.44871952
],
[
0.14410804,
-0.47300069,
-0.50488829
],
[
0.53803616,
-1.16260853,
-0.08156888
],
[
0.13901434,
-0.48451416,
-0.34628198
],
[
0.36783872,
-0.15073542,
0.43648383
],
[
0.09896267,
0.15294268,
0.37335363
],
[
-0.35133827,
-0.58230652,
-0.02136583
],
[
0.93523979,
-0.08591418,
0.04891912
],
[
-0.31320302,
-0.8581166,
0.14923753
],
[
0.9238112,
0.66733326,
-0.14667604
],
[
-0.02559072,
0.00009045,
1.18930314
],
[
-0.39453057,
0.08195631,
-0.0376472
],
[
0.69006622,
0.4003452,
-0.30716576
],
[
0.13839034,
0.00783707,
0.86245782
],
[
0.41887476,
0.11719513,
-0.1165755
],
[
-0.22923466,
-1.38032805,
-0.90851168
],
[
-0.34199702,
0.94610426,
0.80105144
],
[
0.12623217,
0.61742144,
0.67866496
],
[
0.09127572,
0.00762517,
-0.41205437
],
[
0.45684106,
0.12001421,
-0.1231604
]
] |
[
[
0.022739102541521748,
-0.007760225457410445,
0.004576673510776023
],
[
-0.007760225457410445,
0.01652585129271161,
0.007311037371242611
],
[
0.004576673510776023,
0.007311037371242611,
0.02669265994447346
]
] | true
| null | null | null | null | null | 3.064976
| 0.99559
| null |
CO_7585738024396127856432336
|
7585738024396127856432336021144555434455407375721523497292917752783765040134231913559068793411106797716020246214821463337285893710789855274842638235627291
|
5855689416756757997453549750057281532290386618359741930052541979627186747638973849264732957686199652812664838274021437529197624373255013343418619742229199
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16159849,
1.66922096,
8.80325387
],
[
1.13632679,
10.43077822,
6.51290738
],
[
1.78707775,
5.66741164,
4.18742965
],
[
2.15386743,
6.99118551,
1.07818909
],
[
10.6657777,
5.39029909,
10.31813088
],
[
9.11750684,
8.59197496,
5.04094841
],
[
7.62339996,
0.31147961,
7.75648027
],
[
5.90882013,
2.458049,
6.14251818
],
[
9.62282057,
2.4416701,
0.2390916
],
[
9.73966892,
0.58219629,
5.27804612
],
[
1.4707015,
10.07952894,
9.81580452
],
[
5.99228652,
6.44137304,
4.60941158
],
[
4.6223565,
10.23057463,
5.90219075
],
[
6.23266266,
3.03875874,
10.00343005
],
[
5.1301863,
6.4153894,
9.47429322
],
[
10.82829739,
5.95989635,
7.17072355
],
[
7.31542265,
5.04572812,
1.20777174
],
[
4.03164322,
0.89171623,
2.95805903
],
[
8.23027995,
7.87626081,
8.18026643
],
[
10.08854579,
6.08439951,
2.20911372
],
[
2.47486273,
2.09588098,
5.80619796
],
[
4.21491083,
9.45901588,
0.29000569
],
[
0.51216142,
2.88730088,
3.380596
],
[
9.21845496,
10.50090679,
10.87539003
],
[
2.78085952,
7.67113136,
6.91561593
],
[
3.38120712,
1.20809995,
10.96232802
],
[
2.80117545,
4.16648267,
8.50670173
],
[
3.6774393,
4.23926982,
0.78359062
],
[
7.208534,
8.10027301,
0.29139243
],
[
7.49774153,
10.88348568,
2.19826794
],
[
3.40748896,
8.48159658,
3.73456777
],
[
8.59858745,
3.77225541,
4.86856804
],
[
0.75436797,
5.3427621,
8.7960647
],
[
7.57297485,
7.51201926,
5.18031843
],
[
5.99632799,
0.1984585,
6.53219752
],
[
10.64532899,
10.03526948,
5.56628724
],
[
3.81515317,
8.07746322,
1.83313815
],
[
11.32746224,
4.8936988,
3.32800286
],
[
10.16602576,
2.41688081,
4.27982497
],
[
3.51013458,
6.146641,
8.10788341
],
[
9.90550636,
7.65590036,
6.80065249
],
[
8.14955168,
9.67194913,
7.18817593
],
[
1.16069552,
6.37025179,
6.02269469
],
[
8.27626637,
8.5617936,
10.0174813
],
[
9.43413947,
1.03065244,
7.1266363
],
[
1.68396693,
8.87333757,
8.08699194
],
[
3.46426054,
5.98198852,
11.06900209
],
[
3.02089408,
0.10267451,
6.38187069
],
[
9.55827419,
4.76253477,
0.66372318
],
[
1.98711559,
3.84404251,
4.84959875
],
[
2.85145316,
3.36840823,
10.36066235
],
[
5.25966018,
1.44050111,
10.43319131
],
[
8.65856258,
0.65563195,
1.04910443
],
[
5.61050806,
3.92484974,
0.74241892
],
[
8.54147235,
9.4496579,
1.15713567
],
[
11.03067558,
9.87453624,
10.65947439
],
[
2.51896188,
5.18546193,
2.14994752
],
[
2.23616325,
8.58146068,
11.10976582
],
[
6.52459472,
4.38735385,
5.43303823
],
[
9.96342721,
7.47446678,
3.6073368
],
[
8.58908185,
10.65044542,
4.01182455
],
[
1.50133638,
0.90366608,
10.02667036
],
[
3.40827727,
10.66746954,
10.10922075
],
[
9.48773142,
6.2964529,
8.97924474
],
[
9.76662294,
4.64087465,
6.18182742
],
[
8.31201427,
6.8487138,
1.42458264
],
[
6.12111246,
9.55102169,
1.37907749
],
[
6.0804549,
5.86810319,
2.7688153
],
[
5.27212711,
8.52756148,
4.53048109
],
[
2.24731584,
8.98979799,
5.36922283
],
[
10.00722477,
0.98936348,
10.14975958
],
[
6.70553433,
6.16851021,
10.91140736
],
[
4.41387463,
8.68575317,
7.1018443
],
[
0.33564079,
11.03150139,
8.21547075
],
[
4.99519028,
4.44279524,
9.22992397
],
[
1.97431036,
1.546607,
3.71875716
],
[
1.551292,
2.71785555,
7.69260675
],
[
0.13890064,
6.5188316,
0.6233007
],
[
3.51138003,
11.21624513,
1.22727012
],
[
5.99576333,
0.81643839,
2.67688812
],
[
4.41615935,
1.98690995,
4.78153749
],
[
6.54779209,
6.87255696,
8.09114252
],
[
7.7649985,
11.24665965,
9.61364749
],
[
3.57198951,
6.61781109,
4.79799242
],
[
0.56928729,
1.04950969,
5.85205953
],
[
1.54300556,
7.39054245,
3.03314518
],
[
8.53436261,
4.56672013,
2.95701614
],
[
10.85920634,
3.36746754,
10.05707751
],
[
3.27025263,
2.32566365,
1.43549594
],
[
7.90940848,
3.33995747,
10.91002209
],
[
10.99053158,
2.44086853,
1.66540562
],
[
3.85455848,
10.5812929,
4.04407004
],
[
7.76807108,
1.92036119,
5.19344304
],
[
5.30156038,
8.2505118,
10.42225262
],
[
6.71520807,
2.29303737,
8.08372552
],
[
3.91710338,
3.11342366,
7.08674303
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5478"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183501434417368815611210
|
11835014344173688156112107876655260463632586662749750282555065560997592106039878657038470725418866993468512243523220128850984397181512542461104108523152511
| 2025-04-16T17:17:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.695971
|
[
[
0.54500568,
-0.74613915,
-0.6451441
],
[
-0.7601751,
-1.16509941,
1.22058604
],
[
-0.49083747,
-0.85626942,
-0.56462793
],
[
-0.54717739,
0.3273853,
0.03967945
],
[
-0.38836015,
0.34070636,
0.21426732
],
[
0.0709895,
-0.62647862,
-0.44174843
],
[
-0.94799934,
0.60869603,
-0.45695791
],
[
0.43682522,
-0.14057135,
0.18512606
],
[
0.32265777,
0.25697216,
0.78218217
],
[
-0.93898085,
-0.58063079,
0.27344299
],
[
-0.66997448,
0.04878411,
-0.31563638
],
[
1.19416029,
-0.77844916,
1.32248982
],
[
0.24402083,
0.64147467,
0.32822448
],
[
0.56797987,
-0.3093655,
0.35661291
],
[
0.30173064,
0.21828216,
0.41406496
],
[
-0.55387236,
1.01752799,
-0.84658574
],
[
0.56155541,
0.09412754,
-1.07209608
],
[
0.0888905,
1.10720439,
0.20430449
],
[
-0.28621673,
0.64834342,
-0.95854276
],
[
-0.46854595,
-0.49095627,
0.44475908
],
[
-0.22145548,
-0.60489898,
-1.14539888
],
[
0.65854202,
0.22977187,
-0.10453971
],
[
-0.28315517,
-0.87985777,
-0.96846957
],
[
0.19170927,
-0.50622665,
0.5770429
],
[
-0.97857158,
1.4527393,
0.49576427
],
[
-0.24242179,
-0.33201515,
1.07366613
],
[
0.27842448,
1.44077544,
-0.89096491
],
[
0.53450975,
-1.3381211,
1.05238395
],
[
-0.12023693,
-1.638064,
0.96243051
],
[
0.40496227,
-1.25587185,
0.86575412
],
[
0.08488436,
1.33836644,
-0.53987207
],
[
0.84674562,
-0.18069136,
0.21212186
],
[
-1.00467471,
-0.34360153,
1.59357153
],
[
0.42371822,
-0.22571397,
0.33571045
],
[
0.12568557,
0.05579323,
0.41304388
],
[
-0.60452258,
-0.34342558,
-0.24750574
],
[
-0.04191021,
-0.23551203,
0.79003641
],
[
0.76908402,
-0.10013801,
-0.08380294
],
[
0.15519129,
0.13428045,
0.02263743
],
[
0.36972277,
-0.00466364,
0.23377176
],
[
-0.05873336,
0.3278201,
0.14141659
],
[
0.56691356,
-0.71699007,
0.15026218
],
[
0.80980751,
-0.55570569,
-0.76500973
],
[
0.55175143,
0.48501722,
-0.17280219
],
[
0.4428936,
0.00461269,
-0.20147018
],
[
0.82319706,
-1.0602058,
-0.78096238
],
[
0.19564813,
0.03457879,
-0.38488947
],
[
0.49494292,
-0.41481262,
0.58593766
],
[
0.1862829,
-0.61859596,
-0.68483771
],
[
0.23441507,
1.79270027,
-0.57126574
],
[
-1.19805275,
0.28792347,
-0.50748889
],
[
-0.36550222,
-0.51798905,
-0.4743271
],
[
0.28493027,
0.75632962,
-0.05100628
],
[
-0.33895745,
0.3849906,
-0.15263698
],
[
0.39933403,
0.1655025,
-0.21288473
],
[
-0.16711331,
-0.07741221,
-0.31176481
],
[
-0.37207065,
0.03194694,
0.34054572
],
[
-0.40511834,
0.72062719,
-0.10562056
],
[
-0.74608988,
-0.67112066,
-0.19005421
],
[
-0.76735875,
1.40781265,
1.07006472
],
[
-0.0413496,
-0.28957712,
-0.50675554
],
[
0.52719848,
0.41849141,
-0.88828866
],
[
0.26386762,
0.65719767,
0.31803918
],
[
0.63118156,
-0.81633716,
0.76091223
],
[
0.32069444,
-0.5670669,
0.12880537
],
[
-0.51818851,
-0.12741785,
-0.30730726
],
[
-0.66165177,
-0.48283148,
-0.32159057
],
[
-0.80130707,
0.697447,
1.12140061
],
[
-1.13776979,
0.97114686,
-0.7455651
],
[
0.03038716,
-0.45671966,
0.11492475
],
[
-1.03985056,
-1.03374809,
0.53985897
],
[
0.77340083,
-0.10919262,
0.15464049
],
[
-0.24953456,
-0.60672052,
0.28957481
],
[
0.05602346,
0.52248124,
0.15127031
],
[
0.07170913,
0.07715328,
0.65660932
],
[
0.77970131,
0.19734984,
0.22971196
],
[
0.21464704,
-0.49531547,
0.6190567
],
[
0.90210328,
0.52376604,
-0.94074465
],
[
-0.40637749,
-0.45787002,
-1.25351784
],
[
-0.77349031,
0.28812142,
-0.15783137
],
[
0.06430991,
0.29367653,
0.21886473
],
[
0.15847487,
-0.00372095,
0.0273097
],
[
0.04436397,
0.89317964,
0.09538668
],
[
0.26487947,
-0.24140504,
0.32443497
],
[
-0.35230067,
-0.10967862,
-0.58804988
],
[
-0.19182837,
0.57539946,
0.30807917
],
[
0.1389806,
0.10797502,
-0.45218089
],
[
0.6241492,
0.35193075,
-0.3435727
],
[
0.32467611,
0.61322519,
-0.66257035
],
[
1.07927175,
-0.66561692,
-0.60711637
],
[
-0.55118391,
0.6598482,
0.18953201
],
[
0.3874161,
-0.24237366,
-0.29375181
],
[
-0.38885214,
0.657502,
0.22648476
],
[
-0.55539469,
0.42767556,
-0.07191465
],
[
-0.09473881,
-0.00266003,
-0.1237309
],
[
-0.07849119,
-0.21180496,
-0.07012188
]
] |
[
[
0.04631052312631524,
-0.006217287389342987,
0.0015131970835958412
],
[
-0.006217287389342987,
0.03709059171037431,
0.007576606026081392
],
[
0.0015131970835958412,
0.007576606026081392,
0.03245115450757175
]
] | true
| null | null | null | null | null | 1.944475
| 0.939766
| null |
CO_5829073492557171079666220
|
5829073492557171079666220053245196428542454245804216974050800788774520403897690514508857132880837762438571671418309016456583763485223972081785143868599112
|
9481732466520236393885260596958603208494510256838043001668202310346264948459823419034834816925586266158950139577866826809013798849539491392819479304725946
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.14987628,
1.41503375,
8.47007137
],
[
1.14116179,
10.47175789,
6.32032585
],
[
1.82570177,
5.64511304,
4.19759883
],
[
2.31532996,
7.01098005,
0.99284052
],
[
11.30837874,
4.99445272,
10.24814994
],
[
9.33170753,
8.542981,
4.75303562
],
[
7.65187803,
0.41036586,
8.20184957
],
[
5.87351464,
2.62453041,
6.30122083
],
[
9.70663501,
2.40127605,
0.03313667
],
[
9.76935959,
0.80550254,
5.2288284
],
[
1.38235593,
9.92652358,
9.72395812
],
[
5.93663452,
6.44570988,
4.3009053
],
[
4.59197506,
10.71785534,
5.89498289
],
[
6.02654232,
2.60276861,
10.18681957
],
[
5.17724257,
6.43077697,
9.60544229
],
[
10.91095859,
5.92836224,
7.12435125
],
[
7.24238761,
4.86943362,
1.25684149
],
[
3.88602178,
0.92800104,
3.07012143
],
[
8.46443231,
7.83584604,
8.42293851
],
[
10.18746342,
5.95094997,
2.05236123
],
[
2.4650118,
2.15417492,
6.12709571
],
[
4.10646006,
9.68045978,
0.17877284
],
[
0.86754282,
2.66624582,
3.12846601
],
[
9.3171179,
10.4365819,
10.99112128
],
[
2.97813987,
7.58785633,
6.76811266
],
[
2.41280036,
1.34834359,
0.02487392
],
[
2.89320585,
4.0636577,
8.72767851
],
[
3.67312988,
4.2154176,
0.62459782
],
[
7.09823527,
8.28680183,
0.45222991
],
[
7.44985333,
11.20651984,
2.23987017
],
[
3.46661562,
8.38869109,
3.7277901
],
[
8.42544483,
3.99980254,
4.77086233
],
[
1.14356184,
5.23395434,
8.33760422
],
[
7.59945439,
7.55776878,
4.67004666
],
[
6.15292358,
0.44242611,
6.66213649
],
[
10.72243611,
10.23508765,
5.32885089
],
[
3.46204086,
8.57979309,
1.68416339
],
[
0.25503715,
4.77609137,
3.18769056
],
[
10.4581724,
2.14623483,
3.99105556
],
[
3.61810067,
6.27513624,
8.12704428
],
[
9.70597109,
7.63096629,
6.61043657
],
[
7.98699573,
9.81890678,
7.95617664
],
[
1.15816711,
6.5635516,
5.99339908
],
[
8.33333196,
8.65552355,
10.2790088
],
[
9.34075837,
1.14098222,
7.2682566
],
[
1.87388318,
9.00658419,
7.89107919
],
[
3.55910622,
6.04151104,
11.07992253
],
[
2.90873979,
0.17759547,
6.59365887
],
[
9.96764294,
4.50224966,
0.43440739
],
[
1.88223838,
3.57191552,
4.85273058
],
[
2.08579235,
3.78550147,
10.63432528
],
[
4.06857155,
2.22114899,
10.68104325
],
[
8.78227007,
0.70562008,
0.97153722
],
[
5.5631076,
3.6609079,
0.78845077
],
[
8.48388005,
9.54408903,
1.33632373
],
[
11.09407541,
9.74466593,
10.97894066
],
[
3.00763986,
5.27621572,
2.16936433
],
[
2.39392148,
8.41450173,
10.78889038
],
[
6.68287784,
4.5308885,
5.59197915
],
[
10.29935022,
7.31068656,
3.50642913
],
[
8.50174358,
10.77388235,
4.08156507
],
[
0.88792808,
0.74285137,
10.18943488
],
[
3.10396257,
10.85468143,
10.18686522
],
[
10.01956967,
6.39732998,
8.92887253
],
[
9.74842802,
4.79860217,
6.03790405
],
[
8.42015892,
6.72951899,
1.34885444
],
[
6.07475681,
10.01048484,
1.14206238
],
[
6.23362998,
5.16608013,
2.87448093
],
[
5.40241774,
7.928655,
3.32468342
],
[
2.20412362,
9.08022809,
5.23881993
],
[
9.58941539,
0.90423584,
9.8229171
],
[
6.32086707,
6.21242049,
11.3115756
],
[
4.59615102,
8.81880187,
6.37004072
],
[
0.15727944,
10.69004639,
8.16153314
],
[
4.89788971,
4.3493977,
9.44204399
],
[
1.88284395,
1.11615407,
4.00482844
],
[
1.6328744,
2.68226841,
7.95195094
],
[
0.39273073,
6.23433705,
0.62859035
],
[
3.38405967,
0.01638978,
1.37422301
],
[
5.94207621,
0.97302502,
2.77355389
],
[
4.42141173,
1.66924475,
5.05590013
],
[
6.79341064,
6.87553391,
8.44490719
],
[
6.69406328,
0.59058412,
9.94576512
],
[
3.69208184,
6.59248343,
4.89744503
],
[
0.47709862,
1.18094336,
6.38633261
],
[
1.83056317,
7.27589317,
3.03969252
],
[
8.77423651,
4.52651212,
2.87044296
],
[
10.60324096,
3.1859764,
9.65968342
],
[
2.8068477,
2.46756514,
1.91434146
],
[
7.7240313,
3.21953204,
11.26203374
],
[
0.22278214,
2.05785175,
1.16856073
],
[
4.07368968,
10.43375461,
3.99346422
],
[
7.98395386,
2.11696516,
5.16731675
],
[
5.37541999,
8.36976247,
10.51653046
],
[
6.65049617,
2.53635897,
8.16099022
],
[
4.01636113,
3.26399384,
7.08552363
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2760"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1183743125624057242897413
|
11837431256240572428974131705928001768121634168630802287082887239419918173349627524682053329594651161711092986038364708335759977218080180865117388331071996
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.999277
|
[
[
0.12413852,
-1.05423298,
-1.11357708
],
[
-1.22267612,
-0.22896007,
0.00712205
],
[
-0.32221741,
0.95169645,
-0.04149521
],
[
-1.46825258,
0.11543128,
0.07538533
],
[
0.13710555,
0.46567532,
-0.86630813
],
[
1.13873637,
0.27289276,
-0.24611795
],
[
1.28992432,
-0.94008106,
-2.05890273
],
[
0.02917123,
-0.44097099,
0.9351891
],
[
0.43445517,
0.27041861,
0.03477938
],
[
0.70783763,
0.44995421,
1.03396377
],
[
0.38582898,
0.48328102,
-0.31883062
],
[
0.06484056,
-0.97906046,
0.46113248
],
[
1.12793302,
0.67240137,
-0.01370965
],
[
-1.95151671,
-0.18408626,
-0.13497389
],
[
-0.15983354,
0.0789951,
0.63101688
],
[
0.52223388,
-2.1825132,
-0.84048956
],
[
1.13394755,
0.4328607,
-0.2115769
],
[
0.85509897,
0.10416073,
-0.68234772
],
[
0.41381918,
0.06264214,
-1.67734864
],
[
-0.59773796,
0.12576661,
-0.69875421
],
[
-0.65506405,
0.68212004,
0.3314315
],
[
-0.31329405,
0.43793724,
0.06992747
],
[
-0.96127959,
0.68898511,
0.34934768
],
[
-0.67832791,
0.4239562,
1.00807217
],
[
-1.10037616,
-0.47251421,
-0.18812554
],
[
0.78897142,
0.20898583,
0.14430928
],
[
0.1259172,
0.27594812,
-0.11389014
],
[
0.09685113,
-1.27294812,
-1.43037549
],
[
0.80330247,
0.0075772,
0.25522189
],
[
1.00682758,
-0.89059423,
-1.18726969
],
[
-1.18347523,
-0.8297878,
1.09899091
],
[
0.89363883,
-0.390305,
0.96484414
],
[
0.60027972,
0.53020618,
0.01676046
],
[
-0.47620776,
-0.35339888,
0.30201753
],
[
-0.3592237,
-0.18529935,
-1.05636291
],
[
-0.45833615,
-0.49309829,
-0.60124779
],
[
0.0893406,
-0.19813167,
-1.37891863
],
[
-0.43860658,
-0.12149385,
-0.78306883
],
[
0.05757205,
-0.10144459,
-0.13612601
],
[
-0.57107319,
-0.01353502,
-0.24391039
],
[
-0.35008223,
0.23512723,
-0.34955308
],
[
-0.43708973,
-0.56386676,
0.32022587
],
[
-0.65322782,
0.73705935,
0.71846962
],
[
0.00810419,
0.29359439,
0.88521938
],
[
0.41057508,
0.21003041,
-0.22408404
],
[
0.3072166,
0.10157098,
-0.30649553
],
[
-0.81047699,
0.76652083,
0.84347492
],
[
-0.04280212,
-0.50148049,
-0.18299543
],
[
0.30302932,
-0.752046,
-0.0174007
],
[
0.18548252,
-1.08522544,
0.19649511
],
[
-0.51329296,
-0.14693888,
0.78828591
],
[
-0.06756504,
0.38460206,
0.42839004
],
[
-0.31190366,
-0.47946143,
0.94026009
],
[
0.25462783,
0.47660789,
0.89090156
],
[
0.31410826,
0.34170089,
-0.40783191
],
[
0.49504068,
-0.65658244,
0.39033196
],
[
0.18981838,
0.29245711,
0.2369348
],
[
-0.70180999,
0.08151932,
0.08018208
],
[
-0.17070201,
-0.24686981,
0.6041431
],
[
-0.18701834,
0.62690742,
0.44826462
],
[
-0.27830159,
-0.79202931,
-0.45080283
],
[
-0.28899482,
-0.04545811,
-0.02027658
],
[
0.06183026,
-0.18875045,
-0.14843996
],
[
-0.5086907,
0.19087594,
0.50382568
],
[
-0.18536349,
0.15304561,
0.01903859
],
[
-0.02681237,
0.13878242,
1.1678055
],
[
-0.40547338,
0.26937123,
0.43103994
],
[
-0.6753037,
0.22974753,
-0.60675828
],
[
0.29162852,
1.03959813,
-0.69674663
],
[
-0.07685985,
1.26599227,
0.86862113
],
[
0.2775116,
0.49110076,
-0.21616066
],
[
-0.63357362,
0.56479423,
0.10566334
],
[
0.26161532,
0.08012617,
-0.07200869
],
[
-0.21360709,
0.57589009,
-0.47989263
],
[
-0.49390359,
-0.36719741,
-0.6027508
],
[
0.47037166,
-1.20193117,
-0.08581282
],
[
0.19322249,
-0.68817487,
-0.14054363
],
[
0.45923135,
-1.00231848,
0.32665936
],
[
-0.04627189,
-0.84168381,
-0.09506797
],
[
-1.02386868,
0.10523401,
0.6699101
],
[
0.23150557,
0.23555822,
0.69260694
],
[
1.02602249,
0.54416279,
-0.67107709
],
[
-0.34082926,
0.46462007,
1.5109839
],
[
0.61375829,
-0.37782793,
0.21947404
],
[
0.57495656,
0.36764015,
0.32336178
],
[
0.72370242,
-0.39857464,
-0.99322499
],
[
0.06240398,
0.50000672,
-0.925619
],
[
-0.73537289,
0.5022053,
0.65272569
],
[
-0.10781231,
1.03130069,
0.12951062
],
[
0.57505977,
0.28918753,
0.54666829
],
[
0.19676324,
0.13040511,
0.59978221
],
[
-0.23053644,
0.3051443,
0.72126212
],
[
-0.21561512,
1.44634384,
0.24416946
],
[
1.27860395,
-1.32435614,
-0.54769578
],
[
0.85199726,
-0.0583678,
-0.70849283
],
[
0.31345648,
-0.11121977,
-0.13476705
]
] |
[
[
0.04353067254543726,
0.0020465539737827138,
0.0024030047811318058
],
[
0.0020465539737827138,
0.028823180097922948,
0.005514152300879711
],
[
0.0024030047811318058,
0.005514152300879711,
0.028241849589221022
]
] | true
| null | null | null | null | null | 2.605137
| 1.005345
| null |
CO_6356665916043644141692606
|
6356665916043644141692606334058198266364535775157177945015039134788458613511012535183704343629932837093867773892976151333484476487602607344579151072284299
|
10044602901883739779857406790153242890044274934120243998473213733770340652104759870915074419359799427970980400416939954081028340492662722196017443955377250
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.20774366,
1.47542717,
8.44830175
],
[
1.08291736,
10.32470428,
6.46171491
],
[
1.99488018,
5.63718938,
4.16380606
],
[
2.44147398,
7.07307812,
1.10591465
],
[
11.27424167,
5.05821249,
10.2830615
],
[
9.24758108,
8.56238047,
4.80445921
],
[
7.48620884,
0.57442082,
8.28515191
],
[
5.85717958,
2.63892642,
6.13801593
],
[
9.63171744,
2.32088666,
11.29911264
],
[
9.62332904,
0.69287411,
5.30045212
],
[
1.38881842,
9.81168102,
9.76843601
],
[
6.05438492,
6.47454257,
4.47886479
],
[
4.46259499,
10.69759765,
6.03755997
],
[
6.06479134,
2.69685917,
10.09706267
],
[
5.19218863,
6.41138157,
9.61417556
],
[
10.89202589,
6.17196742,
7.14115546
],
[
7.2457807,
4.79928557,
1.18671996
],
[
3.87341765,
1.04426309,
2.9917649
],
[
8.29492104,
8.00294706,
8.40027646
],
[
10.27316933,
5.94824527,
2.07128656
],
[
2.43656001,
2.14618203,
5.92977221
],
[
4.21477193,
9.66919356,
0.22689205
],
[
0.69478688,
2.70444714,
3.00151262
],
[
9.28270484,
10.32937421,
11.02659343
],
[
2.99317701,
7.57365632,
6.83421866
],
[
2.59128146,
1.2274719,
11.14173804
],
[
2.83903496,
4.15510134,
8.58094927
],
[
3.63566895,
4.23915369,
0.68573026
],
[
7.13660234,
8.05887902,
0.48254009
],
[
7.38615701,
11.09172906,
2.31947692
],
[
3.57740435,
8.56861467,
3.76380481
],
[
8.66238608,
3.7896337,
4.72896758
],
[
0.93091625,
5.13566402,
8.41578061
],
[
7.69303501,
7.44898753,
5.01837938
],
[
5.92861965,
0.45461263,
6.91316184
],
[
10.62467092,
10.1155406,
5.51569535
],
[
3.71846293,
8.52715441,
1.83273969
],
[
0.33228565,
4.76990634,
3.1435299
],
[
10.31860457,
2.29347152,
4.17923113
],
[
3.66012752,
6.18610659,
8.18209684
],
[
9.73906313,
7.80348182,
6.78371435
],
[
8.02903335,
9.93824151,
7.94609413
],
[
1.35158135,
6.33128527,
5.97603835
],
[
8.31314258,
8.63596092,
10.26202977
],
[
9.31837185,
1.13841879,
7.30373713
],
[
1.70346566,
8.65661492,
8.00162819
],
[
3.86919456,
6.10185959,
11.27780391
],
[
2.82823189,
0.19222192,
6.70780602
],
[
9.94079553,
4.53410247,
0.40225594
],
[
1.99700798,
3.78568546,
4.8089669
],
[
2.12759352,
4.15152879,
10.50737132
],
[
3.99717079,
2.13244665,
10.17360829
],
[
8.68858125,
0.66778754,
0.96172549
],
[
5.52979543,
3.62881548,
0.70303264
],
[
8.49700874,
9.39425277,
1.40472001
],
[
11.09414814,
9.83373807,
10.90608133
],
[
2.8920491,
5.2333814,
2.21192164
],
[
2.50639537,
8.48165096,
10.94816778
],
[
6.68965438,
4.32693143,
5.22420605
],
[
10.10834996,
7.33835174,
3.51800465
],
[
8.46823904,
10.67150275,
4.12686221
],
[
0.99643595,
0.84397917,
10.07340373
],
[
3.1479116,
10.79143534,
10.17077058
],
[
10.09976873,
6.30919582,
9.00885225
],
[
9.84062145,
4.82587365,
6.04202857
],
[
8.49915195,
6.5952731,
1.15248035
],
[
6.12541373,
9.81422881,
1.16735968
],
[
6.34550748,
5.63306927,
2.77395314
],
[
5.47819318,
8.18691835,
3.91407205
],
[
2.23597632,
8.94104557,
5.32240868
],
[
9.41240826,
0.70969442,
9.86466582
],
[
6.67100413,
6.04440755,
11.04619707
],
[
4.48607594,
8.90828708,
6.79860682
],
[
0.27354374,
10.66727671,
8.26140868
],
[
4.93866182,
4.41295433,
9.56841097
],
[
1.9610029,
1.44626513,
3.91338502
],
[
1.56226387,
2.69824648,
7.79828778
],
[
0.40989738,
6.53344865,
0.54005036
],
[
3.44311937,
0.02771152,
1.29790273
],
[
5.93642447,
1.02840851,
2.47127161
],
[
4.41660834,
1.70513076,
4.91502679
],
[
6.64012396,
6.97441823,
8.38075768
],
[
6.50553309,
0.68167678,
9.88928731
],
[
3.76618878,
6.63068883,
4.92458316
],
[
0.38106424,
0.98093339,
6.18347666
],
[
1.80001791,
7.45321005,
3.12783133
],
[
8.75757335,
4.43020108,
2.89578207
],
[
10.7683788,
3.05644678,
9.65998343
],
[
2.82307966,
2.41537477,
1.603763
],
[
7.7815409,
3.15289173,
11.05239886
],
[
11.1982461,
2.14655024,
1.27669449
],
[
4.11519628,
10.54692187,
3.97562845
],
[
7.84523212,
1.87272881,
5.17770855
],
[
5.30417592,
8.36223953,
10.58336281
],
[
6.55229671,
2.6368189,
8.10383366
],
[
3.96225244,
3.2698297,
6.94323262
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2136"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6359652649936939142805484
|
635965264993693914280548435348490847508815068767352197165212704481119028130410456849727448266374417295941681759600485772049315714404211758666327519863314
| 2025-04-16T20:51:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.332674
|
[
[
-0.2328961,
-0.19988983,
-0.22827943
],
[
0.44678645,
-0.9741388,
-0.63610088
],
[
0.27500109,
0.8479234,
-0.16120247
],
[
0.32734647,
-0.41343632,
0.22427233
],
[
-0.18216044,
0.28163757,
-0.42025942
],
[
0.13502722,
-0.42360431,
-0.24708907
],
[
0.54208357,
-1.03046515,
-0.42292635
],
[
0.31764365,
1.17640618,
0.13031725
],
[
0.28655309,
-1.14956617,
-0.40784376
],
[
-0.79618589,
0.36557558,
0.10166577
],
[
0.17350302,
0.58736589,
0.86070776
],
[
-0.10954518,
0.37083393,
0.5084523
],
[
-0.6953335,
1.30732819,
-0.4208762
],
[
-0.08224351,
0.29519931,
-0.51220805
],
[
-0.94727519,
-0.03842759,
0.89499074
],
[
-0.02552017,
-0.28375451,
-0.0487662
],
[
1.15877825,
0.8008222,
-0.06557235
],
[
-0.53422726,
0.00273887,
-0.21874807
],
[
1.03532289,
1.14300121,
-0.55152785
],
[
0.8541922,
0.49795107,
0.64366693
],
[
0.2563957,
0.11177194,
0.82335985
],
[
-0.93329132,
-1.02276318,
0.10166889
],
[
0.09187057,
1.7825163,
-0.46952868
],
[
0.79258582,
2.51823091,
-0.15792596
],
[
-2.31335654,
-1.86064875,
0.66115096
],
[
0.38481418,
0.682418,
0.05517398
],
[
0.01059416,
0.12321863,
-0.03710779
],
[
-2.01538884,
0.33523781,
0.21806415
],
[
-0.4598931,
-0.19283028,
0.70015661
],
[
0.24188231,
-0.46827792,
0.49817544
],
[
0.29259539,
-1.0211339,
-0.26649074
],
[
-0.6749894,
-1.44641522,
1.53814575
],
[
-0.15777603,
-0.46679217,
0.37927157
],
[
-0.66925373,
0.23885009,
-0.11091645
],
[
0.25449817,
-0.3534711,
0.16403181
],
[
-0.50471637,
-1.15059654,
-0.67340886
],
[
0.66837966,
0.17469229,
0.22221707
],
[
0.40017798,
-0.30159254,
0.24243095
],
[
0.65364546,
-0.44678504,
0.21223599
],
[
-0.22073966,
0.07033493,
-0.30894877
],
[
0.1910726,
0.00452768,
0.0230074
],
[
-0.57246436,
-0.18015578,
0.48802176
],
[
-0.22436584,
-0.69655279,
0.64107281
],
[
-0.65421423,
-0.86317687,
-0.64452961
],
[
0.1268976,
0.42774408,
-0.3216026
],
[
0.11210182,
0.07113398,
-0.69923653
],
[
-0.06930476,
0.875067,
-0.0517819
],
[
0.56189915,
0.44516374,
-0.1033591
],
[
0.37448233,
0.27500107,
-0.5735088
],
[
-0.09655521,
-0.64529584,
0.2134985
],
[
0.17531328,
0.06500777,
-0.23741678
],
[
-1.07179592,
-0.83196459,
0.15490301
],
[
-0.69628861,
0.00159544,
-0.04698555
],
[
0.94489295,
0.13845617,
0.15429716
],
[
-0.39286568,
-0.63863669,
0.02968729
],
[
-0.06557882,
-0.28335531,
-0.09677158
],
[
-0.0000688,
-0.41197091,
0.25046188
],
[
-0.0806851,
-0.33882523,
-0.58907827
],
[
-0.16251593,
-0.21215567,
-0.36659592
],
[
-0.08294859,
0.17285927,
-0.09354087
],
[
0.0812697,
0.16926143,
0.37156032
],
[
0.55428238,
-0.48968697,
0.8373485
],
[
0.71901117,
0.26188655,
0.59123917
],
[
0.56016633,
-0.06265895,
-0.21310335
],
[
0.78807304,
0.57642009,
0.06226767
],
[
-0.74216723,
-0.06518614,
-0.20672603
],
[
-0.32817704,
-0.10200713,
-0.74771666
],
[
-0.1397982,
0.03370251,
-0.13128738
],
[
-0.3381228,
-0.72531687,
0.05121149
],
[
0.57816172,
0.5821699,
0.89459424
],
[
-0.17932611,
0.26687581,
0.41553947
],
[
0.77006088,
-0.30184514,
1.04127175
],
[
1.20564518,
0.55862956,
0.46270966
],
[
-0.14972673,
0.5283814,
-0.51527956
],
[
-0.3884976,
-0.35906775,
0.07596074
],
[
-0.03306452,
0.05953935,
-0.06749507
],
[
0.25202398,
0.07165234,
-0.49422719
],
[
0.63561826,
0.03842655,
-0.0469118
],
[
-0.02749179,
0.61234216,
-0.72578773
],
[
0.87528296,
-0.06677348,
-0.01134753
],
[
-0.14445509,
0.61814174,
0.55348282
],
[
-0.69705018,
0.12773994,
-0.07201152
],
[
0.03317518,
0.42685975,
-0.02137467
],
[
0.00178639,
0.26788983,
-0.32720625
],
[
-0.29964636,
0.54759097,
-0.22820144
],
[
-0.07292558,
-0.50749939,
-0.32354175
],
[
-0.225653,
0.21576877,
-0.91473571
],
[
-0.81142615,
-0.31528316,
-0.14758045
],
[
0.09308657,
-0.63169645,
0.13197862
],
[
-0.10330446,
-0.00073611,
0.04276832
],
[
-0.22831663,
0.15390993,
0.00211883
],
[
-0.27904802,
-0.36186649,
-1.08073727
],
[
0.53655439,
0.7677288,
-0.17213519
],
[
0.736134,
-0.33816828,
-0.25378008
],
[
0.53501568,
-0.43598038,
-0.17707548
],
[
-0.15536392,
0.01727012,
0.47836622
]
] |
[
[
0.043616806394981944,
-0.007081598734311028,
-0.004509736539778124
],
[
-0.007081598734311028,
0.04370406491453904,
0.002257069416101169
],
[
-0.004509736539778124,
0.002257069416101169,
0.03696682532443055
]
] | true
| null | null | null | null | null | 3.041505
| 0.858192
| null |
CO_5308250991584234505659081
|
5308250991584234505659081789774646802498106537874046678178130739079571764427061080507799384494612069575451429239625991881960043240673709055917800857921533
|
8409712869062638932413433526093625255588054379460388820663889489441021002916649972892436073223120484515466601862567786403199684952863833126281255422035734
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21865753,
1.47390312,
8.524805
],
[
0.95233556,
10.33258059,
6.56045592
],
[
1.84112582,
5.57714706,
3.90111138
],
[
2.25302514,
7.11110632,
0.96886118
],
[
11.11227645,
5.15280586,
10.20628487
],
[
9.20521626,
8.59420337,
4.77867689
],
[
7.54838927,
0.48143104,
8.30967937
],
[
5.87892801,
2.50005127,
6.27713692
],
[
9.76933682,
2.40857489,
0.14371332
],
[
9.65528098,
0.75972605,
5.45119316
],
[
1.5175007,
9.91680815,
9.70567721
],
[
5.93105573,
6.62725008,
4.37856065
],
[
4.526909,
10.66034949,
6.12162184
],
[
6.1218294,
2.55101363,
10.28154764
],
[
5.23863344,
6.44094739,
9.47924072
],
[
10.89708726,
6.01081305,
6.9903546
],
[
7.13360307,
4.88310227,
1.21159161
],
[
3.96825302,
1.04904631,
3.04347161
],
[
8.43944839,
7.88881951,
8.33814339
],
[
10.0969138,
5.92690141,
2.04458383
],
[
2.39990982,
2.10963483,
5.94614205
],
[
4.28441196,
9.73999997,
0.26254399
],
[
0.66409932,
2.48584571,
3.17427218
],
[
9.57021452,
10.28900373,
11.15070424
],
[
2.94324893,
7.62818375,
6.64971284
],
[
2.53833439,
1.25709494,
0.03112284
],
[
2.84675514,
4.23152029,
8.56107701
],
[
3.74304228,
4.1824656,
0.47845136
],
[
7.25201308,
8.17070259,
0.33333364
],
[
7.50990018,
11.06715254,
2.23604282
],
[
3.41791815,
8.65501802,
3.72797329
],
[
8.57203076,
3.85844169,
4.73017701
],
[
0.98045301,
5.43650813,
8.46017501
],
[
7.70063657,
7.3419142,
5.00100313
],
[
6.0028869,
0.42193956,
6.90482204
],
[
10.51223996,
10.26514982,
5.57097552
],
[
3.61524653,
8.49112179,
1.7277842
],
[
0.18297429,
4.72339072,
3.03883216
],
[
10.16696475,
2.30048146,
4.15848446
],
[
3.67080075,
6.22636094,
8.05854185
],
[
9.76942848,
7.69533751,
6.70375661
],
[
8.0658953,
9.85570799,
7.82215371
],
[
1.14005229,
6.43059706,
5.75781375
],
[
8.57879065,
8.77015787,
10.24734452
],
[
9.3293673,
1.10245132,
7.42395466
],
[
1.85970153,
8.79261927,
7.99170271
],
[
3.59431631,
6.07070129,
11.05832773
],
[
2.76763046,
0.03596147,
6.756622
],
[
9.95192568,
4.41523429,
0.56976313
],
[
1.96091385,
3.67540678,
4.67046903
],
[
2.18526185,
3.75958761,
10.45506029
],
[
4.22980307,
2.14343428,
10.75411331
],
[
8.99653069,
0.68970569,
1.19277413
],
[
5.58777226,
3.67893548,
0.86528529
],
[
8.62561784,
9.49161621,
1.36429277
],
[
0.0859862,
9.84644575,
11.13869877
],
[
2.83915267,
5.33469455,
2.02921235
],
[
2.48388468,
8.62930934,
10.94628266
],
[
6.69513324,
4.26966327,
5.44098523
],
[
10.08516052,
7.40172766,
3.52763012
],
[
8.40463551,
10.48065612,
3.98981089
],
[
1.15193472,
0.92086683,
9.92816501
],
[
3.228474,
10.91031813,
10.20594657
],
[
9.84013326,
6.26518969,
9.01108916
],
[
9.72369391,
4.64519212,
6.12314453
],
[
8.4525492,
6.73286597,
1.2200302
],
[
6.18575786,
9.75913456,
1.27064463
],
[
6.12688714,
5.71338752,
2.6976485
],
[
5.43068474,
8.38882319,
3.77330521
],
[
1.96194472,
8.95657612,
5.25646174
],
[
9.65897079,
0.75414534,
9.97805151
],
[
6.51628506,
6.17880458,
11.04357529
],
[
4.48044538,
8.74750069,
6.45769281
],
[
0.09444903,
10.59252456,
8.35136826
],
[
4.90631629,
4.38707503,
9.57247681
],
[
1.88968326,
1.17424748,
4.03728806
],
[
1.54124778,
2.77530782,
7.80422028
],
[
0.24845751,
6.4214728,
0.48201134
],
[
3.27880191,
11.1990224,
1.5015845
],
[
5.83883624,
0.89261364,
2.51316138
],
[
4.44002426,
1.58868994,
5.02693341
],
[
6.85268685,
6.84624623,
8.32872513
],
[
6.70881435,
0.58583376,
10.09405683
],
[
3.73030004,
6.63144122,
4.85975467
],
[
0.39462107,
1.03333743,
6.36151976
],
[
1.75913817,
7.46429783,
3.00731561
],
[
8.63358194,
4.59931061,
2.91969264
],
[
10.80617361,
3.17927123,
9.77379987
],
[
2.95116738,
2.54670297,
1.78334319
],
[
7.84063855,
3.13197648,
11.25837373
],
[
0.20794791,
1.98566574,
1.31023722
],
[
4.01678667,
10.58594821,
4.22925393
],
[
7.79078717,
1.88271377,
5.33663531
],
[
5.35970499,
8.40295987,
10.48659065
],
[
6.56659302,
2.52263299,
8.24905958
],
[
3.94687903,
3.22141467,
6.94089296
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1842"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6359963371943802997279986
|
6359963371943802997279986012125401504890698923749494595099020558750776099911167362837608220763630491462292199930836031509692959180732347603277936663577610
| 2025-04-16T18:13:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.987687
|
[
[
-1.17585788,
0.4080405,
-0.03712719
],
[
-1.11320362,
0.11384815,
0.10857292
],
[
0.50865921,
0.87893464,
-0.34980489
],
[
0.43531258,
-0.44618155,
-1.18702256
],
[
-0.18169434,
1.49565479,
-0.42651527
],
[
-0.19552715,
-1.13555918,
0.01224981
],
[
-0.10025162,
1.41110608,
-1.10259894
],
[
0.95399941,
-0.14794736,
0.59208294
],
[
-0.36342613,
-0.72401609,
0.38237663
],
[
-0.24761296,
-0.68912036,
0.08437534
],
[
-0.31156371,
1.23758795,
-0.98905886
],
[
-1.55478707,
0.27424158,
0.60773553
],
[
0.30979845,
0.63645479,
1.61297484
],
[
-1.54169115,
-0.29203606,
0.22376172
],
[
-0.26922357,
-0.48740575,
0.94529172
],
[
-0.27532182,
-0.70104824,
-0.86269726
],
[
0.34658301,
0.11888147,
-0.00157044
],
[
0.03995996,
-0.32977591,
-1.32433323
],
[
0.33218151,
1.32175551,
0.30673842
],
[
0.21678,
0.70586187,
-0.00785057
],
[
-0.0964169,
-0.36025583,
0.07147777
],
[
0.39447182,
0.74801889,
-0.28538121
],
[
-0.64264682,
-0.90708603,
-1.14862148
],
[
0.65102532,
-0.55946099,
-0.4027123
],
[
-0.64632553,
-0.57952637,
-0.978819
],
[
1.31098547,
-0.39716646,
0.43992159
],
[
0.34209109,
-0.67574194,
0.68880782
],
[
-0.41049854,
-0.46700253,
-0.8904616
],
[
-0.04253395,
0.21823391,
-0.04159506
],
[
0.11315552,
0.61466071,
-0.28217356
],
[
0.28215492,
1.26084622,
0.05777339
],
[
0.6360708,
0.00918336,
0.59150912
],
[
0.68080185,
-0.06410213,
0.37225355
],
[
1.41987641,
0.8481516,
0.09979486
],
[
-0.00763734,
-0.78791547,
-0.59483486
],
[
0.56416582,
0.45944573,
-0.25400166
],
[
0.42411041,
-0.24832023,
0.00636944
],
[
0.06356643,
0.9681054,
-0.29098301
],
[
-0.58710111,
-0.3688953,
0.53475396
],
[
-0.50380705,
0.44975616,
-0.49483131
],
[
-0.65626965,
0.00452057,
0.5902283
],
[
0.67643884,
-2.0311615,
-0.09881956
],
[
-0.75853568,
0.36721314,
1.28636301
],
[
0.34284428,
0.10280904,
-0.35343479
],
[
-0.13967892,
-0.38459143,
-0.34385439
],
[
0.54906019,
-0.91870682,
0.45064354
],
[
-0.07509103,
-0.39316698,
0.79880224
],
[
0.16477605,
0.823499,
-0.91340932
],
[
-0.41307404,
0.16598298,
0.08151597
],
[
0.42213867,
-1.20649151,
0.84413876
],
[
-0.14984342,
0.39520179,
-0.99370716
],
[
-0.4508925,
0.64859389,
0.31372849
],
[
0.33533652,
0.64543621,
-0.4191966
],
[
-0.14876617,
-0.53282829,
-0.05568691
],
[
0.97428563,
-0.40178274,
0.23444491
],
[
-0.31648749,
-0.26454674,
0.15606943
],
[
-0.5212168,
-0.08622399,
-0.15516742
],
[
0.20411282,
-0.55175925,
0.68124145
],
[
0.0538066,
-0.56639576,
-0.1714713
],
[
-0.42261691,
0.15727233,
-0.15558245
],
[
0.55495449,
-0.74283703,
1.2176886
],
[
0.50711802,
0.15550947,
0.73833495
],
[
-0.02629309,
0.23267105,
0.17957684
],
[
0.51695011,
-0.09880934,
-0.38913195
],
[
0.17376029,
0.37670166,
-0.58042928
],
[
0.58378045,
0.28130928,
0.19373618
],
[
-1.35771556,
-0.39640576,
-0.59190025
],
[
-0.5542255,
0.34399929,
-0.19040467
],
[
-0.33088463,
0.44804023,
0.31536571
],
[
0.69816061,
0.10488953,
0.08378577
],
[
0.68205538,
0.77630214,
0.09434486
],
[
-1.00256686,
-0.82452078,
-1.00580629
],
[
0.15620974,
0.18885263,
-0.59991116
],
[
-0.04352638,
-0.02488344,
0.09474227
],
[
0.22705742,
0.28401629,
-0.00085091
],
[
0.0976141,
-0.35880816,
0.53389536
],
[
0.46378866,
0.50688105,
0.15183772
],
[
0.07948934,
-0.29013597,
0.21479237
],
[
0.37836808,
0.71418293,
0.54149922
],
[
-0.85769157,
0.27947018,
0.36634078
],
[
-0.29027103,
0.11801694,
0.19347887
],
[
-0.22441066,
-0.32689762,
-0.50316838
],
[
-0.64884156,
-0.06402336,
0.14413027
],
[
-0.1350363,
-0.4519657,
0.10072535
],
[
1.08063474,
-0.56185814,
-0.10580403
],
[
-0.64040087,
0.21867458,
-0.08274838
],
[
0.58929144,
0.10134609,
0.76428038
],
[
0.45176877,
-0.97885903,
0.11760453
],
[
0.32683348,
-0.57619757,
0.60837258
],
[
0.12439953,
-0.37069213,
-0.03099242
],
[
0.3440637,
-0.11678277,
0.43349418
],
[
-0.23767134,
-0.41766404,
0.41121339
],
[
-0.03425558,
0.7139199,
-0.02313488
],
[
-0.61039785,
0.20622891,
-0.35546445
],
[
-0.38675593,
0.89935715,
-0.24228027
],
[
-0.18090729,
-0.14610978,
-0.27567665
]
] |
[
[
0.02994753833447025,
-0.0062890929746364215,
0.0013844081989490482
],
[
-0.0062890929746364215,
0.019104664618508956,
0.004720686915418508
],
[
0.0013844081989490482,
0.004720686915418508,
0.028986083760734905
]
] | true
| null | null | null | null | null | 2.143117
| 0.93201
| null |
CO_2286201573647887033050294
|
2286201573647887033050294543438224352620789313555706070071716374319678877845632040325231372058475938592519566777798178316889421231893679045830319366539145
|
1000813155363604255184468116654518415980708710684471115308695435182139111325135463387254250025910948483581013359178015882635479140113919270011845872224783
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01726794,
1.44373468,
8.49950362
],
[
1.06729436,
10.31203025,
6.41187225
],
[
1.91843494,
5.59411171,
4.19468702
],
[
2.1699384,
7.03503394,
1.1082235
],
[
10.84690913,
5.30210589,
10.24661071
],
[
9.19331763,
8.74090939,
4.79433218
],
[
7.51262652,
0.17698617,
8.01763175
],
[
5.73480355,
2.4671515,
6.1853253
],
[
9.7527158,
2.55476564,
0.09975477
],
[
9.67471116,
0.83462447,
5.43567858
],
[
1.39632934,
9.91171529,
9.79189475
],
[
6.08554798,
6.38377633,
4.57150653
],
[
4.56995178,
10.24148001,
5.78155131
],
[
6.31492664,
2.83001221,
9.95172209
],
[
5.32689212,
6.44228564,
9.58509407
],
[
10.89062601,
6.0350873,
7.11001653
],
[
7.35722031,
4.95999367,
1.22029236
],
[
3.8924002,
0.98840772,
2.93649935
],
[
8.35484995,
7.8848442,
8.17988656
],
[
10.11582021,
6.02427097,
2.21720631
],
[
2.42476459,
2.07925611,
5.89924518
],
[
4.14255465,
9.49822043,
0.26648611
],
[
0.54615404,
2.84428258,
3.29435772
],
[
9.22382199,
10.67089061,
10.99830252
],
[
2.88518056,
7.64701018,
7.09012116
],
[
3.05170717,
1.24091917,
10.92001702
],
[
2.82362235,
4.21858365,
8.55871027
],
[
3.73648541,
4.27889447,
0.77013066
],
[
7.28149835,
8.16619411,
0.38957613
],
[
7.40480998,
10.99912391,
2.26058965
],
[
3.41043271,
8.32940615,
3.7940878
],
[
8.50812824,
3.85798454,
4.82320237
],
[
0.88834172,
5.37224748,
8.62608971
],
[
7.65003064,
7.36291126,
5.03343703
],
[
5.75924218,
0.38432704,
6.64958516
],
[
10.50625558,
10.20069793,
5.48636677
],
[
3.62288038,
8.32137305,
1.81659995
],
[
0.14725448,
4.83484031,
3.2872661
],
[
10.17563299,
2.44682515,
4.23385192
],
[
3.6797494,
6.13361972,
8.23269711
],
[
9.93541909,
7.72539844,
6.58410069
],
[
7.86368909,
9.73677728,
7.29604153
],
[
1.32876126,
6.27486422,
5.99234113
],
[
8.34744405,
8.6554098,
10.05217374
],
[
9.31413505,
1.02724621,
7.41433326
],
[
1.5015973,
8.82416494,
7.9193957
],
[
3.44279308,
6.05883483,
11.03529362
],
[
2.81713221,
11.32824556,
6.52362763
],
[
9.75638737,
4.70269537,
0.53701846
],
[
1.8463961,
3.73317435,
4.79856422
],
[
2.75420245,
3.35100548,
10.40329432
],
[
4.98281558,
1.46980126,
10.35415681
],
[
8.71248547,
0.77192685,
1.12926746
],
[
5.62824243,
4.04168041,
0.84867912
],
[
8.50623813,
9.57842425,
1.19793417
],
[
11.09325798,
9.95341518,
10.82880949
],
[
2.91666606,
5.27210094,
2.27451231
],
[
2.26533991,
8.53370232,
10.99683523
],
[
6.58797959,
4.46729958,
5.42469651
],
[
10.17057503,
7.56155296,
3.59114517
],
[
8.39764733,
10.66520148,
3.96986578
],
[
1.35802311,
0.83520545,
9.85837962
],
[
3.35306598,
10.59670154,
10.03830909
],
[
9.72443407,
6.35845059,
8.92659688
],
[
9.71004996,
4.66209252,
6.2616628
],
[
8.38536167,
6.8205806,
1.51361863
],
[
6.11423044,
9.64858544,
1.37528787
],
[
6.28589206,
5.80465442,
2.79236944
],
[
5.27453985,
8.50310426,
4.65372191
],
[
2.22294994,
8.8757017,
5.41243
],
[
9.98181655,
1.03510258,
10.08594079
],
[
6.89719771,
6.2199756,
11.03290467
],
[
4.32201939,
8.90752437,
7.28674178
],
[
0.23124158,
10.8066626,
8.15125927
],
[
5.11496018,
4.3440446,
9.44198405
],
[
1.94225713,
1.45055099,
3.79290069
],
[
1.54131927,
2.73666986,
7.73335439
],
[
0.24953948,
6.4666265,
0.61522782
],
[
3.33533014,
11.1762057,
1.17246115
],
[
5.88742404,
0.89356737,
2.56715711
],
[
4.36547876,
1.88497628,
4.82798763
],
[
6.70107797,
6.93376406,
8.26812733
],
[
7.63516808,
11.25564886,
9.87994315
],
[
3.78499334,
6.5105838,
4.79004927
],
[
0.27540802,
1.19842576,
6.1663491
],
[
1.71785056,
7.33182592,
3.11333075
],
[
8.62116816,
4.5324257,
2.91358737
],
[
10.5687248,
3.46315965,
9.70247366
],
[
3.18846788,
2.41228872,
1.40818424
],
[
7.82719479,
3.27034327,
11.19240447
],
[
11.22670151,
2.53857469,
1.43602945
],
[
3.8289776,
10.50064213,
3.87934731
],
[
7.80069917,
2.01030899,
5.33621
],
[
5.43381838,
8.21389572,
10.62214261
],
[
6.77181277,
2.18509983,
8.10659931
],
[
3.97560329,
3.19305239,
7.07648684
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5019"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6359989058031945170895177
|
635998905803194517089517784845309395353849153484243572693789437461035798841005980512747964807558371486278163846590324032282510064976618718834931979299640
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.53273
|
[
[
0.25796398,
0.49877032,
-0.72324977
],
[
-0.74077298,
-0.11925592,
-2.03606586
],
[
-0.82376155,
-1.6290924,
0.1110276
],
[
-0.06500166,
0.67139549,
0.41985526
],
[
-0.22685961,
-0.22917703,
0.92683473
],
[
0.60700015,
0.77882139,
0.1115026
],
[
-0.0218177,
-0.51573702,
-1.36225906
],
[
0.31802632,
0.20017796,
0.42965766
],
[
-0.80170531,
-0.302017,
0.11578229
],
[
-0.0509571,
-0.6622867,
-0.77748399
],
[
-0.73473478,
-0.8814649,
0.58911353
],
[
1.6272013,
0.43011748,
-1.70170783
],
[
-0.00054822,
-0.15679213,
-0.41829814
],
[
1.69679211,
0.4376365,
0.46935036
],
[
0.21800599,
0.64495459,
0.07617008
],
[
0.07467871,
0.93531497,
-1.12428581
],
[
0.77842096,
0.28894555,
0.28634665
],
[
-0.05058478,
0.18839676,
-0.16387495
],
[
-1.51979386,
0.10058999,
-0.20218579
],
[
-0.14786899,
-1.06474069,
0.16360715
],
[
0.59281109,
-1.15672463,
1.28214565
],
[
-1.12490517,
-0.36743723,
0.61529994
],
[
0.32490102,
-0.77073993,
2.27317326
],
[
0.05399533,
-0.58389252,
0.64008873
],
[
-0.23104128,
0.06430219,
0.69004762
],
[
-1.29421983,
0.63195594,
-0.2997568
],
[
0.30748942,
0.72010207,
1.05748012
],
[
0.40330194,
-0.85534843,
-0.23307784
],
[
1.14676347,
-1.02266607,
-0.97018843
],
[
0.81914184,
1.32498557,
-1.01741919
],
[
0.48133203,
0.26791785,
0.05641088
],
[
-0.53042928,
-0.85560605,
0.71184847
],
[
-0.02599521,
0.05649841,
0.16415751
],
[
-0.23591557,
0.28615521,
0.61047089
],
[
0.18195748,
0.75702386,
0.50458917
],
[
1.39643877,
-0.67172933,
0.88483423
],
[
-0.1341387,
0.13734831,
-1.51594646
],
[
-0.76712885,
0.92784517,
-0.74600098
],
[
0.73112531,
0.62095951,
-1.30355484
],
[
-0.21914201,
0.79942792,
0.00276587
],
[
0.58665011,
-0.42251274,
-0.00613478
],
[
0.22827461,
-0.22647665,
0.72142751
],
[
-0.48810021,
0.41910158,
0.56461707
],
[
-0.58424284,
-0.17800565,
-0.11363271
],
[
0.13684263,
0.3455697,
1.85158508
],
[
-0.32901286,
0.04683419,
-0.82648752
],
[
0.34154365,
-0.75965239,
-0.60296517
],
[
0.4403197,
-0.22112522,
0.26344985
],
[
1.37935193,
1.40739896,
-0.0399834
],
[
-0.15728596,
0.94903781,
-0.60925254
],
[
0.26688958,
0.35751858,
0.14982267
],
[
-0.39278137,
-0.53512014,
-0.17073623
],
[
-0.45723494,
0.20055087,
0.43653829
],
[
-1.58145656,
0.56257439,
-0.45978008
],
[
-0.63531118,
0.22796075,
-0.12874957
],
[
0.88708276,
-0.38489247,
-0.07480404
],
[
-0.78815246,
0.5584982,
0.67435191
],
[
0.08921102,
0.57864258,
-0.465367
],
[
-0.10992541,
-0.74572599,
-0.3531743
],
[
0.13752565,
0.23120755,
-0.0465748
],
[
-0.04620076,
-0.38508354,
0.55376433
],
[
0.94121268,
-0.3110764,
0.81399999
],
[
-0.15598266,
0.43481046,
-1.10502493
],
[
-0.13910209,
-0.23590759,
-0.73167469
],
[
0.16560185,
0.05385696,
-0.07595856
],
[
-0.52292111,
0.29806107,
-0.45177243
],
[
-0.03715456,
-0.7957005,
0.30624275
],
[
-0.48004313,
0.37563226,
1.64361731
],
[
-0.27356589,
-0.68402534,
0.30863993
],
[
0.55606557,
-0.3547954,
-0.27063864
],
[
-0.39855551,
0.04011168,
-0.3373435
],
[
0.15893504,
0.22824837,
-0.05692306
],
[
0.29098322,
-0.07981594,
-0.46959598
],
[
0.11693423,
-0.98541976,
1.27017657
],
[
0.28381359,
-0.13633275,
0.46568374
],
[
0.23781854,
0.18881397,
-0.41783258
],
[
-0.63126223,
-0.15738892,
-0.275408
],
[
-0.02652643,
-0.82925901,
-0.19485851
],
[
0.47782123,
-0.65074675,
0.47954095
],
[
0.04521788,
0.45479574,
0.11425723
],
[
-0.60494218,
0.47556603,
0.37882465
],
[
0.57288777,
0.48018022,
0.27157
],
[
-0.16595637,
0.64857287,
0.35923924
],
[
-0.98185696,
-0.31917671,
0.59832164
],
[
0.00209016,
0.66100861,
0.09037669
],
[
0.4666033,
-0.03279957,
0.47029464
],
[
-0.13516616,
0.0341764,
-0.65233417
],
[
0.20239438,
0.44384101,
0.04521861
],
[
-0.29180238,
0.47875631,
0.47544024
],
[
0.43942675,
-1.46230587,
-1.10476365
],
[
-0.38323153,
-0.2299641,
-0.68104686
],
[
-0.35401283,
0.06489742,
-0.03484707
],
[
-0.06284338,
1.11537929,
-0.05321723
],
[
-0.11305242,
-0.15046261,
-0.17235755
],
[
-0.63213233,
-0.63522718,
-0.29350694
],
[
0.25751527,
-0.4556335,
-0.48283158
]
] |
[
[
0.04123098117423235,
-0.005233895390267825,
0.001736172681518135
],
[
-0.005233895390267825,
0.027612861594441263,
0.0023320615040146766
],
[
0.001736172681518135,
0.0023320615040146766,
0.027934024806611387
]
] | true
| null | null | null | null | null | 2.422172
| 1.005254
| null |
CO_1568676889791415569254446
|
1568676889791415569254446472420525795217551079674869498679967865680806863306798738869596131130524967865721529801230889025161853716242008934606419183144016
|
10010898188497746859428463955256694696774109704178070341684955742051804040369705514242432324903458160515334816689490132324678288996392764823218590865890109
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22853328,
1.46937651,
8.4917252
],
[
0.90903322,
10.39739729,
6.46811113
],
[
2.0233714,
5.76160938,
4.08258054
],
[
2.35122074,
7.02193607,
1.0460237
],
[
11.27579235,
5.10202602,
10.21887528
],
[
9.11439178,
8.43256364,
4.78248113
],
[
7.50455195,
0.43850144,
8.14329063
],
[
5.86945605,
2.59310303,
6.14594287
],
[
9.72633483,
2.46967414,
0.04432744
],
[
9.56134688,
0.72060931,
5.31397938
],
[
1.44512968,
10.03847994,
9.81346134
],
[
5.87296912,
6.35009119,
4.43194255
],
[
4.3980264,
10.60228463,
6.13298878
],
[
6.12731834,
2.63992319,
10.0830999
],
[
5.25639648,
6.3756314,
9.54350624
],
[
10.89934569,
5.93161745,
7.17122092
],
[
7.27867797,
4.87614876,
1.16956985
],
[
3.91541018,
0.97047406,
2.99179197
],
[
8.48233719,
7.95517964,
8.39664024
],
[
10.25032872,
6.11456217,
2.05936821
],
[
2.37598657,
2.18755948,
5.78048135
],
[
4.28044775,
9.52956047,
0.28174498
],
[
0.50191838,
2.82896752,
3.09298197
],
[
9.28678699,
10.54848354,
11.05866195
],
[
2.78514527,
7.61201376,
6.97567626
],
[
2.86295798,
1.15765445,
11.2065689
],
[
2.87259966,
4.08642194,
8.45991295
],
[
3.76769685,
4.24371463,
0.50913292
],
[
7.20461817,
8.1678744,
0.50758225
],
[
7.42771301,
10.89840998,
2.3672482
],
[
3.50268143,
8.55920661,
3.82225975
],
[
8.62448545,
3.91915505,
4.78928452
],
[
1.00314373,
5.18875895,
8.41580962
],
[
7.70607804,
7.08444279,
4.64210957
],
[
5.9553191,
0.33248301,
6.75456138
],
[
10.40286538,
10.17138169,
5.34356469
],
[
3.90092422,
8.28953112,
1.92677281
],
[
0.37475516,
4.81379555,
3.12748125
],
[
10.16896261,
2.411929,
4.35918791
],
[
3.65927645,
6.04131164,
8.0327269
],
[
9.65027445,
7.65000413,
6.69275086
],
[
7.95471773,
9.79230737,
7.74540846
],
[
1.25263415,
6.33640169,
5.9347716
],
[
8.44809555,
8.76452674,
10.29639661
],
[
9.24934396,
1.03209458,
7.18466037
],
[
1.73415752,
8.65183453,
8.30921429
],
[
3.72410051,
6.24194575,
11.14034246
],
[
2.69724823,
0.15387672,
6.60983803
],
[
9.89938999,
4.47488834,
0.45023093
],
[
1.97943483,
3.81842594,
4.84631193
],
[
2.17086074,
3.88227023,
10.46006987
],
[
4.29246297,
2.05503013,
10.31067082
],
[
8.7964856,
0.6708694,
1.10780317
],
[
5.70279349,
3.61188244,
0.79283621
],
[
8.60340183,
9.40940491,
1.42403893
],
[
11.09794049,
10.00952501,
10.94018124
],
[
3.00883955,
5.1755803,
2.08331526
],
[
2.29559071,
8.63873995,
11.19892882
],
[
6.59184489,
4.48749451,
5.3945292
],
[
10.21457629,
7.41576973,
3.57366265
],
[
8.31245193,
10.53770392,
4.10026778
],
[
1.20293844,
0.89026628,
9.95240753
],
[
3.36531765,
10.71190506,
10.25230675
],
[
10.12122384,
6.38582142,
9.1080776
],
[
9.76979533,
4.65527848,
6.24680115
],
[
8.50294248,
6.71945405,
1.35728159
],
[
6.13801967,
9.87754265,
1.10652078
],
[
6.09408106,
5.74905714,
2.54115058
],
[
5.44341791,
8.40672706,
4.22749207
],
[
2.08400149,
8.97892445,
5.50406647
],
[
9.72818676,
0.88215432,
9.92960046
],
[
6.65077997,
6.10542557,
11.05066374
],
[
4.27633853,
8.91977502,
7.13906085
],
[
0.15376863,
10.78537324,
8.20511735
],
[
4.87089468,
4.35344587,
9.53346236
],
[
1.85766413,
1.4421601,
3.85198475
],
[
1.61911046,
2.62412311,
7.75307494
],
[
0.39900493,
6.47020811,
0.53020555
],
[
3.31295144,
11.17461096,
1.3590021
],
[
5.83648479,
0.70749172,
2.6351811
],
[
4.44394677,
1.7212833,
4.90509746
],
[
6.81910402,
6.88619286,
8.31439994
],
[
6.86277944,
0.61828975,
9.95294772
],
[
3.80388095,
6.60123584,
4.75285107
],
[
0.32041625,
0.99393405,
6.13555843
],
[
1.72584175,
7.42852069,
2.99335523
],
[
8.81820616,
4.64585637,
2.99267885
],
[
10.69288694,
3.18074294,
9.65268414
],
[
3.25815086,
2.37690596,
1.48581909
],
[
7.82959813,
3.29047305,
11.22137663
],
[
11.28178545,
2.24938518,
1.37552375
],
[
3.90419676,
10.53613931,
4.14588973
],
[
7.73080513,
2.01114976,
5.20629301
],
[
5.45729843,
8.29286371,
10.54257574
],
[
6.77893646,
2.57515271,
8.08115507
],
[
4.0084241,
3.24735391,
6.97098062
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3384"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6359044027588731917520577
|
6359044027588731917520577834472252772685914837345648457698073788525085749039945213539286698639763573041641626146545912427798848181598713700225305744194636
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.037887
|
[
[
0.8913238,
-0.62370789,
-0.6469236
],
[
-0.14909891,
0.56700871,
-0.88624179
],
[
0.24382363,
-0.53175849,
-1.14316499
],
[
0.0680093,
-0.61868301,
-0.29043762
],
[
-0.46476393,
-1.92967006,
0.2202787
],
[
0.05687956,
0.04678652,
-0.80323371
],
[
0.25140317,
0.2836638,
-0.40465144
],
[
0.47480526,
-0.03404829,
-0.39852379
],
[
0.962735,
0.21566365,
-0.05684525
],
[
0.45790665,
-1.07963471,
-0.75322518
],
[
-0.45799545,
-0.1329455,
0.18871667
],
[
0.90442407,
0.62219881,
-0.8475296
],
[
-0.79063955,
0.75276279,
1.18205595
],
[
0.16613047,
0.49616308,
0.37153635
],
[
-0.34649772,
0.12613512,
1.22894997
],
[
-0.89952093,
0.38086467,
-0.49643558
],
[
-0.84524458,
0.22091409,
-0.15368943
],
[
-0.99776896,
0.69977323,
0.44075896
],
[
1.18907344,
-0.04732059,
0.14683111
],
[
-0.75259595,
0.78966822,
-1.23972369
],
[
-0.45787117,
-0.16269541,
0.08912164
],
[
0.65198235,
-0.52570001,
-0.7518163
],
[
0.69630546,
-0.61266693,
-0.04335695
],
[
0.12967168,
0.8286424,
0.11891351
],
[
0.56950226,
0.46906778,
0.39269098
],
[
-0.64452224,
-0.09207503,
0.26357672
],
[
-0.04353745,
0.33028858,
0.85837922
],
[
0.01438638,
0.31986379,
-1.12733986
],
[
-1.04057388,
0.46713742,
0.22364361
],
[
0.36416085,
-0.39381511,
0.36133294
],
[
-1.0820483,
0.33096663,
0.61627076
],
[
0.39540612,
-0.09262588,
0.72936319
],
[
-1.49587791,
-0.21744936,
0.43017248
],
[
-1.68660182,
-0.84092262,
0.62680638
],
[
-0.60877338,
0.02495208,
0.36332402
],
[
-0.39093148,
1.18134094,
0.05164805
],
[
-0.03107639,
0.04688017,
-0.6012953
],
[
0.89788018,
-0.82408628,
0.53221772
],
[
-0.33151984,
-0.0933261,
-0.2275525
],
[
-0.09202739,
0.90222492,
-0.58840147
],
[
-0.12252869,
-0.70526965,
1.07581726
],
[
0.24727047,
0.40086175,
-0.56859656
],
[
-0.03890859,
-0.23096131,
-0.08784758
],
[
-0.50725844,
-1.10195547,
-0.81580765
],
[
-0.54275861,
-0.06042221,
0.83233107
],
[
0.57877116,
-0.74468897,
0.06266445
],
[
0.22035172,
-0.41301355,
0.65654193
],
[
0.47085542,
-0.30112834,
-0.34182748
],
[
-0.31261259,
0.12755327,
-0.38742849
],
[
-0.18667787,
2.47823824,
-0.62400211
],
[
0.86744144,
-0.10912209,
-0.09651256
],
[
0.39551855,
-0.34627789,
-0.32357009
],
[
-0.15814555,
0.30526649,
-0.29891766
],
[
-0.31393051,
0.36497459,
0.10618027
],
[
-0.35212988,
-0.2768664,
0.51890981
],
[
1.4282503,
-0.28571177,
0.11119599
],
[
0.07994626,
-0.00176616,
0.85685013
],
[
-0.00898951,
0.73639494,
-0.29262275
],
[
0.41408572,
-0.14642835,
-0.33325535
],
[
0.80790739,
-0.24884448,
-0.35535049
],
[
-0.05046521,
0.19900832,
0.139267
],
[
-0.11726734,
0.17654097,
0.13811564
],
[
-0.33591929,
-0.55086874,
0.75500707
],
[
0.9366237,
-0.26394635,
-0.11539404
],
[
-0.06805594,
0.95139381,
0.72009746
],
[
0.98730756,
-1.16509469,
-0.00512804
],
[
-0.01666666,
0.13052534,
-0.28343459
],
[
-0.53131629,
-0.69703023,
1.15297541
],
[
1.2668898,
-0.35689748,
0.14367739
],
[
1.02981737,
-1.0138531,
-0.20544185
],
[
-0.35961176,
-0.02901263,
0.78100422
],
[
0.22237784,
0.20585842,
-0.20520201
],
[
-0.35378879,
-0.05037251,
-0.21416504
],
[
-0.57232798,
0.36804678,
1.29365797
],
[
-0.1013629,
0.0962409,
0.0752811
],
[
0.0981204,
0.12379203,
-0.53266216
],
[
-0.03561399,
0.58665027,
0.97000701
],
[
-0.41273125,
0.07137573,
0.21899687
],
[
0.43191703,
0.0172732,
-0.86221988
],
[
-0.09967967,
-0.26069233,
-0.17020248
],
[
0.04108035,
-0.61827795,
-0.97703428
],
[
-0.46151324,
0.12699808,
0.09775677
],
[
-0.82110914,
0.61552411,
0.09233637
],
[
-0.39828638,
-0.64858116,
0.13688963
],
[
-0.51898275,
-0.36649231,
-0.72735932
],
[
0.00313429,
0.10903724,
0.13683356
],
[
0.20942082,
0.22150769,
-0.08743415
],
[
0.40987758,
1.7717554,
0.59877681
],
[
0.53742375,
-0.02980457,
0.51714138
],
[
0.25354703,
0.00012037,
-0.02829686
],
[
-0.25424116,
0.09136634,
-0.60667788
],
[
-0.09533191,
0.05105488,
-0.28132416
],
[
0.19815157,
0.80966558,
-0.37489579
],
[
-0.43867335,
-0.43211703,
-0.44255168
],
[
-0.05574884,
-0.58413788,
0.18984315
],
[
0.73836197,
-0.30950799,
0.22527664
]
] |
[
[
0.03248663198194136,
-0.007354725469727689,
0.006435108274674433
],
[
-0.007354725469727689,
0.028216599832437152,
0.0038474952511303056
],
[
0.006435108274674433,
0.0038474952511303056,
0.027420314015107618
]
] | true
| null | null | null | null | null | 2.5624
| 0.921074
| null |
CO_1644868381853917211597393
|
1644868381853917211597393599570818733444401971673941644959709350887337805053173318067092768146382631613951899863603402796935212300355645568142875904403072
|
5970565028178346624256388202561579002992747034341653871962546233496489448794936077528782095701160635549785315935598352630379739503419478212611368587089716
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23888452,
1.60639021,
8.67598709
],
[
1.14221986,
10.34854948,
6.46471158
],
[
1.86467531,
5.63746752,
4.21289859
],
[
2.32834694,
7.05167648,
0.9986434
],
[
10.93261152,
5.42148084,
10.21363118
],
[
9.20290617,
8.68003764,
4.92979837
],
[
7.56771204,
0.20487114,
7.80981413
],
[
5.73791124,
2.59152607,
6.23797361
],
[
9.64783973,
2.46380826,
0.20061157
],
[
9.81961352,
0.70043976,
5.44254304
],
[
1.43094905,
10.07511846,
9.73356807
],
[
5.96693438,
6.48830673,
4.46197889
],
[
4.65939212,
10.13197695,
5.89160091
],
[
6.19181124,
2.91605642,
9.99842386
],
[
5.25303489,
6.48625325,
9.47749325
],
[
10.84043565,
5.8383203,
7.06061391
],
[
7.42830418,
5.00750176,
1.20200749
],
[
3.9958594,
0.94641417,
3.00168573
],
[
8.28845991,
7.84741578,
8.23058652
],
[
10.3312386,
6.22608449,
2.17194566
],
[
2.45875687,
1.99241045,
5.89663485
],
[
4.19053995,
9.62493353,
0.33387292
],
[
0.47671602,
2.79380433,
3.36769164
],
[
9.19886865,
10.50740055,
10.83554955
],
[
2.72652118,
7.55043584,
6.99036695
],
[
2.9876014,
1.2631618,
11.11555556
],
[
2.80975294,
4.11431631,
8.53670998
],
[
3.71886139,
4.1719247,
0.75645125
],
[
7.2731811,
8.14061844,
0.39694204
],
[
7.48811662,
11.03802404,
2.28444402
],
[
3.38073093,
8.47072939,
3.7242154
],
[
8.43054721,
3.71834669,
4.78385801
],
[
1.01893032,
5.40381388,
8.59243324
],
[
7.6680649,
7.47537042,
4.75122765
],
[
5.99719221,
0.1616847,
6.46872247
],
[
10.70386221,
10.02100785,
5.51501343
],
[
3.83137233,
8.22636151,
1.83235981
],
[
0.03270649,
4.94776852,
3.27022487
],
[
10.10653939,
2.34570608,
4.31324114
],
[
3.57032463,
6.04551943,
8.15200634
],
[
9.79706488,
7.54320487,
6.5908318
],
[
7.93297372,
9.56495308,
7.33571501
],
[
1.16909276,
6.35740238,
6.00292734
],
[
8.4097968,
8.66323195,
10.11370578
],
[
9.45106684,
0.96448673,
7.35406696
],
[
1.55125382,
8.83548032,
7.99832155
],
[
3.49913268,
6.05241256,
10.99689426
],
[
2.95914644,
0.03619327,
6.52634864
],
[
9.8331052,
4.74605741,
0.58331157
],
[
1.80157742,
3.63041374,
4.86401288
],
[
2.52923812,
3.38934434,
10.4364234
],
[
4.80630808,
1.81179475,
10.67761618
],
[
8.69315646,
0.80660083,
1.10812369
],
[
5.66792645,
3.96999211,
0.9282597
],
[
8.59027859,
9.5936761,
1.16260761
],
[
10.93425963,
9.74658527,
10.4480363
],
[
2.68241286,
5.1804835,
2.09348682
],
[
2.3322809,
8.65738862,
11.10171311
],
[
6.45323984,
4.42836026,
5.39023462
],
[
10.04675459,
7.65052313,
3.53221134
],
[
8.53911263,
10.61487357,
4.07883431
],
[
1.27309408,
0.84959421,
10.11820271
],
[
3.46634733,
10.81920407,
10.09787987
],
[
9.69451556,
6.26092434,
8.90177791
],
[
9.84510353,
4.48673214,
5.99851686
],
[
8.44717922,
6.89615766,
1.43097114
],
[
6.09801853,
9.73317539,
1.36424292
],
[
6.21051157,
6.28919259,
2.55534458
],
[
5.13815788,
8.48860266,
4.66330898
],
[
2.19068304,
8.9405405,
5.4166242
],
[
9.95884498,
1.00858123,
10.1221813
],
[
6.71620201,
6.15690886,
10.93813592
],
[
4.3381904,
8.68976881,
7.24363148
],
[
0.44908438,
10.98638678,
8.15432595
],
[
5.03662267,
4.38721495,
9.41379647
],
[
1.91657508,
1.36922271,
3.88417223
],
[
1.50898711,
2.67903971,
7.70279326
],
[
0.37241379,
6.51667695,
0.48878414
],
[
3.30617059,
11.17061729,
1.41173663
],
[
5.96660333,
0.9240851,
2.73411391
],
[
4.36530077,
1.97257433,
4.93484841
],
[
6.70682647,
6.769969,
8.12488702
],
[
7.66032671,
11.09773225,
9.64785888
],
[
3.68510873,
6.54209729,
4.72329079
],
[
0.45276999,
1.06022835,
6.07278989
],
[
1.66630835,
7.34152016,
3.02986629
],
[
8.37055565,
4.36173513,
2.93583736
],
[
10.62838996,
3.31686569,
9.72872729
],
[
3.14105972,
2.38003247,
1.55185088
],
[
7.82043411,
3.28667969,
11.13610442
],
[
11.1455757,
2.39495858,
1.59605335
],
[
3.86750714,
10.49897091,
4.00684838
],
[
7.72973868,
1.95391468,
5.5110806
],
[
5.42838824,
8.33915353,
10.56958267
],
[
6.62226168,
2.26317596,
8.118028
],
[
3.88545406,
3.24591585,
7.03540974
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4219"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6340515706152921854465900
|
6340515706152921854465900935814338286235535948127081934265528895175857679585314572041402552538796138408526255455224095536336732531491974358071435684797152
| 2025-04-16T15:40:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.523947
|
[
[
-0.1749441,
0.09170331,
-0.04726089
],
[
0.33196872,
0.46446607,
1.14088437
],
[
0.12405706,
0.07620559,
-0.06238794
],
[
-0.03759174,
-1.33220181,
-0.83420874
],
[
-0.59884288,
-0.35599255,
0.79759521
],
[
-0.56186999,
-1.02823005,
-0.6755912
],
[
-0.76150862,
0.91612375,
1.42356837
],
[
0.13197853,
-0.71248021,
0.33564821
],
[
-0.55168025,
0.79268272,
-0.66880672
],
[
-0.18176095,
0.57060662,
0.9343673
],
[
0.80793048,
0.79462885,
-0.10235839
],
[
0.85397978,
0.63361519,
-0.05861474
],
[
-0.69282879,
0.08581609,
1.62866913
],
[
0.94209236,
-0.12543071,
-0.10524003
],
[
0.08918528,
-0.12609748,
-0.40954681
],
[
0.27060217,
-0.04194396,
0.84590023
],
[
0.20142776,
-0.72673159,
0.56829576
],
[
-0.86244463,
1.55449601,
-0.11756035
],
[
-0.45955402,
-0.27186182,
0.45716748
],
[
0.00124265,
-0.8539243,
0.04273149
],
[
-0.36103547,
-0.15047736,
0.87662115
],
[
-0.10309712,
-0.23767458,
-0.53760649
],
[
-0.32347067,
0.60052655,
0.55699328
],
[
0.31013744,
0.6380895,
-0.94773999
],
[
-0.6439998,
-0.11144422,
-1.62176892
],
[
0.20695881,
-0.03334353,
-0.64316336
],
[
0.17245017,
0.0620504,
0.20108162
],
[
0.61929393,
-0.48557642,
-0.96006548
],
[
1.27862057,
0.52489416,
0.23533792
],
[
-0.40901943,
-0.84091037,
0.28470737
],
[
-0.05857272,
-0.57212747,
0.73690578
],
[
0.29668854,
0.39401128,
-1.16167281
],
[
0.13334937,
0.96632403,
-0.07065723
],
[
-0.87034438,
0.29882735,
0.87631323
],
[
0.04510636,
0.23287345,
-1.03021839
],
[
0.81340958,
0.26748623,
0.28978701
],
[
0.21353252,
0.47173724,
0.11133909
],
[
1.37477992,
-0.33211286,
0.37807154
],
[
0.3082298,
-0.02229471,
-0.29214902
],
[
0.51602023,
-0.93235211,
1.37398155
],
[
0.33404607,
-0.02902604,
-0.51731289
],
[
0.59625235,
-1.06059276,
-0.55560379
],
[
0.18285931,
-0.31921232,
0.19224949
],
[
-0.20753095,
-0.3436101,
0.36016914
],
[
0.61945941,
-0.97156141,
-0.87250838
],
[
-0.13460141,
-0.03298107,
-0.44117051
],
[
-1.64709289,
1.54707862,
1.2868187
],
[
0.21964365,
-0.40132966,
-0.64735046
],
[
-0.19717198,
-0.12836413,
-0.83947995
],
[
0.43754832,
0.70375181,
0.23482519
],
[
-0.03841671,
0.24257377,
-0.33289177
],
[
-0.5282137,
-0.26187056,
0.40222678
],
[
-0.06300125,
0.527259,
0.0763502
],
[
0.09261571,
-0.23705523,
-0.22542456
],
[
-0.40604372,
-0.76679233,
0.39653072
],
[
-0.01024201,
0.02786478,
0.25150271
],
[
-0.46844459,
0.62124481,
1.12945653
],
[
0.47932993,
-1.40354336,
0.30795382
],
[
-0.22326376,
0.43742368,
0.71288027
],
[
0.33497528,
0.32725676,
0.10397718
],
[
0.30581674,
0.11814582,
-0.02904579
],
[
-0.24800225,
-0.72994354,
0.04933455
],
[
-1.05022494,
0.3498458,
-0.22672139
],
[
-0.12213035,
0.21859458,
-0.56482314
],
[
0.80329497,
0.65680426,
0.56579755
],
[
-0.1822499,
0.15841031,
0.10051575
],
[
0.36314875,
0.13488561,
0.63705066
],
[
-0.45291519,
-0.79485304,
-0.69876804
],
[
0.18051618,
0.3171824,
-0.04180898
],
[
-0.2807698,
-0.37000808,
-0.47411186
],
[
-0.07609385,
0.39058685,
-0.51725779
],
[
-1.13983661,
-0.00736976,
-1.09068848
],
[
0.2938253,
0.97307557,
0.32356577
],
[
-0.2894106,
0.37630612,
-0.00548534
],
[
0.17304,
-1.04033966,
-0.39306389
],
[
-0.08631214,
0.11350503,
-0.44512478
],
[
-0.15547532,
-0.1247296,
-0.22903141
],
[
0.63195828,
0.24533166,
0.1054765
],
[
0.44649082,
-0.65228485,
0.26371231
],
[
0.93351643,
0.17031218,
-0.3800979
],
[
-0.24308412,
-0.46391688,
-0.25684027
],
[
0.76563021,
0.17465153,
-0.71694887
],
[
-0.03158034,
0.8448563,
-0.00691718
],
[
-0.71122827,
-0.00579527,
-0.44085204
],
[
-0.00687527,
-0.57862935,
-0.86598077
],
[
-0.08588358,
0.63659058,
-0.11835411
],
[
-0.63239179,
0.12368312,
-0.8617003
],
[
0.33330125,
-0.11860331,
0.17377009
],
[
-0.09349929,
-0.27270996,
0.57690574
],
[
-0.59606534,
0.35765972,
0.10941971
],
[
0.88863206,
0.06962836,
0.26139669
],
[
-0.11866329,
-0.69438463,
0.25825888
],
[
0.09669677,
-1.22876411,
0.59031963
],
[
-0.01097115,
-0.07905225,
0.29769298
],
[
-0.3433334,
0.34696476,
-0.42503194
],
[
-0.85489986,
0.83880824,
-0.32051563
]
] |
[
[
0.05304310465319705,
-0.000982944420455745,
-0.0024656514823112818
],
[
-0.000982944420455745,
0.03627433158460428,
0.00597050442242978
],
[
-0.0024656514823112818,
0.00597050442242978,
0.037077556137561134
]
] | true
| null | null | null | null | null | 2.600436
| 0.911509
| null |
CO_4700277241546038544771976
|
4700277241546038544771976038671049012497832362590737289803017271961834568003399314192547185486903718893066381378027378977937252287279281361758854139757327
|
8615737773949519300378844518238762901820100640136863815634208753105067823523933776020196151436107309451688812009125407190905666157263355037073325624065481
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26459275,
1.47482897,
8.37134362
],
[
1.04041081,
10.37132085,
6.29802964
],
[
2.0042547,
5.57214903,
4.03075589
],
[
2.22336086,
7.15101274,
0.82109506
],
[
11.23793476,
5.00435747,
10.12394656
],
[
9.15238305,
8.56773958,
4.79883805
],
[
7.58461438,
0.39652942,
8.36304767
],
[
5.91044229,
2.64982035,
6.37945625
],
[
9.73695051,
2.29704815,
0.08535253
],
[
9.57346723,
0.71981125,
5.34120712
],
[
1.39505477,
9.88748138,
9.66357308
],
[
5.75471478,
6.39997033,
4.48163589
],
[
4.61061138,
10.50841919,
5.95883806
],
[
5.96507441,
2.53403324,
10.29453981
],
[
5.2006211,
6.44459211,
9.74288515
],
[
10.81677388,
5.98489229,
6.94345593
],
[
7.31721952,
4.87304231,
1.28225549
],
[
4.12063435,
1.04317352,
3.09644202
],
[
8.44505311,
7.94405186,
8.45803667
],
[
10.26023075,
5.96499057,
2.08206527
],
[
2.5680594,
2.10033202,
5.91839949
],
[
4.56146334,
9.99804726,
0.13993083
],
[
0.75478603,
2.5625879,
3.06024376
],
[
9.50623213,
10.3213283,
0.01886891
],
[
2.95848185,
7.53523169,
6.73288749
],
[
2.39231245,
1.27585361,
0.11544212
],
[
2.81872572,
4.2048639,
8.55490082
],
[
3.58758645,
4.21042671,
0.59159234
],
[
7.21535666,
8.09281556,
0.52104595
],
[
7.53720145,
11.11985342,
2.37551458
],
[
3.23963905,
8.95848798,
3.26918595
],
[
8.46968968,
3.87130662,
4.80513558
],
[
0.83117972,
4.99014149,
8.20952307
],
[
7.47987369,
7.51805168,
4.64637855
],
[
5.98643616,
0.29676117,
6.96840847
],
[
10.50584262,
10.13825216,
5.37338633
],
[
3.41742565,
8.74975369,
1.24036142
],
[
0.18302743,
4.67757583,
3.07332894
],
[
10.31567463,
2.10287901,
4.15461757
],
[
3.48058167,
6.26145932,
8.09329276
],
[
9.52917039,
7.67725011,
6.70015438
],
[
7.87165048,
9.82901795,
8.0830718
],
[
1.08852764,
6.55737734,
5.77204038
],
[
8.51811898,
8.731081,
10.39645218
],
[
9.21743008,
1.25286924,
7.37899764
],
[
1.85961157,
8.91249533,
7.75226284
],
[
3.78557058,
6.12694616,
11.15561583
],
[
2.94904569,
0.13503885,
6.64144703
],
[
10.06368445,
4.33961611,
0.55610354
],
[
1.87471024,
3.59359983,
4.67232379
],
[
1.95159994,
4.1565437,
10.46017648
],
[
3.96479615,
2.22947474,
10.68957293
],
[
8.91933384,
0.62336018,
1.25671007
],
[
5.52948081,
3.84983542,
0.90341581
],
[
8.59143126,
9.45669027,
1.58221873
],
[
0.04904835,
10.04680478,
11.15504867
],
[
2.83628154,
5.25566425,
2.06497781
],
[
1.80358003,
8.21916464,
10.50438847
],
[
6.55475455,
4.37849267,
5.33148353
],
[
10.0821625,
7.36976745,
3.592116
],
[
8.27734755,
10.65991398,
4.22981939
],
[
1.09709052,
1.10783048,
9.9694099
],
[
3.17850049,
10.77126217,
10.26276495
],
[
10.06649554,
6.32576959,
8.97370855
],
[
9.67520728,
4.62321947,
6.1193693
],
[
8.53087469,
6.65949783,
1.2802232
],
[
6.1917836,
9.84402609,
1.30050343
],
[
6.33809614,
5.77061852,
2.79878899
],
[
4.71441919,
7.86170234,
3.58916341
],
[
2.39165013,
9.29788043,
5.1501884
],
[
9.37705258,
0.57529172,
10.0483771
],
[
6.66185778,
6.19547556,
11.24058803
],
[
4.63381612,
8.56890867,
6.44895999
],
[
0.1899082,
10.69035184,
8.1718189
],
[
4.78277162,
4.45157122,
9.63705128
],
[
2.06130489,
1.15800272,
4.01950802
],
[
1.71519492,
2.63706101,
7.79128295
],
[
0.27762657,
6.33874306,
0.51386267
],
[
3.37713652,
0.06695844,
1.44813949
],
[
5.96325681,
1.04018841,
2.52755999
],
[
4.53493984,
1.9425798,
4.98593777
],
[
6.77921969,
6.96172313,
8.59064691
],
[
6.35462448,
0.48672885,
10.1072851
],
[
3.7324573,
6.0314837,
5.18440942
],
[
0.39486726,
1.08675151,
6.32974819
],
[
1.88513535,
7.41858819,
2.92918601
],
[
8.77667973,
4.52476069,
2.96868479
],
[
10.50890058,
3.09740197,
9.60565109
],
[
2.65104315,
2.61424918,
1.69997208
],
[
7.77964591,
2.99339794,
11.30549582
],
[
0.0143755,
1.89103907,
1.29868028
],
[
4.45663644,
10.6283051,
3.96316526
],
[
7.77110525,
2.09400968,
5.21150019
],
[
5.43376717,
8.42689604,
10.5620918
],
[
6.71152189,
2.46594071,
8.35018308
],
[
4.13804844,
3.07746015,
7.22757241
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1199"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6356685323457989634954978
|
6356685323457989634954978662728862861544773840777137550252618928110470920024969475445295462848875009192707921630085444587856654729610144707659626077786601
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.001609
|
[
[
-1.09069842,
0.24650067,
0.18420088
],
[
-0.14811001,
0.6757851,
-1.12399808
],
[
-0.24602381,
-0.35480596,
-0.84525735
],
[
-0.20059899,
-0.11924029,
-0.64523118
],
[
-0.85002479,
-0.31939615,
1.95289277
],
[
-0.32052461,
-0.10041462,
0.39038652
],
[
-1.5368577,
0.38641424,
-1.41090542
],
[
0.11569336,
0.29245306,
0.63750177
],
[
0.22583169,
2.3370669,
1.89763782
],
[
-0.72431826,
0.87361989,
0.97966755
],
[
0.16967804,
0.28130763,
1.46024977
],
[
-0.36848778,
-0.12710783,
-0.33560348
],
[
0.87636901,
0.06389712,
0.00293913
],
[
-0.79819161,
0.14811691,
-0.30454545
],
[
0.13219082,
-0.62179235,
0.18935794
],
[
-2.85926823,
-0.35135304,
0.21541202
],
[
1.57587725,
0.64989263,
-0.29570607
],
[
0.25235273,
-0.5603291,
-0.86920773
],
[
1.42177176,
-0.54153734,
-0.44075251
],
[
-0.06697145,
-0.46465208,
-1.35053379
],
[
0.40126983,
0.01341385,
-1.58015622
],
[
-0.00482051,
0.20022153,
-0.52948875
],
[
1.44239198,
0.67884842,
0.35403403
],
[
0.33731476,
-0.58320335,
1.0157826
],
[
0.52982491,
0.11005954,
0.33262133
],
[
0.37243751,
-0.02538185,
0.27766727
],
[
0.90223053,
-0.17576273,
-0.50677467
],
[
0.61211394,
-1.59407247,
-1.07014799
],
[
-0.67315752,
-0.40060013,
0.86466525
],
[
0.55570293,
0.27939913,
-0.23486637
],
[
-0.5203431,
1.24214133,
-0.07059264
],
[
-0.78654775,
-0.47574099,
1.08942595
],
[
0.85251615,
0.46137828,
-1.18814038
],
[
1.0119524,
0.8393224,
0.43939956
],
[
0.0413083,
0.5586949,
-0.10968592
],
[
0.15359007,
-0.79458076,
0.19968268
],
[
-0.39821148,
-0.63175368,
0.91302198
],
[
0.25797166,
0.16064043,
0.26221632
],
[
-0.40954904,
0.29470634,
0.37788974
],
[
-0.42931125,
0.80982273,
-0.20504217
],
[
0.0496378,
-0.06087957,
0.52404702
],
[
0.26548697,
-0.51804142,
-0.32009464
],
[
0.83211835,
0.4429571,
-0.3224001
],
[
0.01114409,
-0.50498427,
0.71253658
],
[
1.11187737,
-0.03458549,
-0.46271633
],
[
0.50478143,
-1.17853143,
-0.48370639
],
[
-0.26338146,
1.24564715,
-0.1254072
],
[
-0.84402856,
-0.15703731,
0.20345016
],
[
0.01410094,
0.69500944,
0.33433525
],
[
0.31151049,
-0.08698032,
0.55431784
],
[
-0.00209749,
-0.52166012,
0.45930401
],
[
-0.07189496,
0.53075766,
-0.45815342
],
[
0.36609308,
0.50998954,
-0.61961077
],
[
-0.87301582,
-0.0778196,
-0.27137627
],
[
-0.12446443,
-0.67189117,
-0.58690214
],
[
0.9683075,
-0.3762837,
-0.32955795
],
[
-0.56693335,
1.4401331,
1.4982591
],
[
0.53923497,
-0.58945592,
0.53935058
],
[
-0.29507419,
0.77565137,
-0.32504359
],
[
0.11263415,
0.61338367,
0.31374874
],
[
-0.11607039,
-0.8038388,
-0.61112122
],
[
0.49819635,
1.12869283,
-0.06603121
],
[
0.07128246,
-0.86332132,
0.00949757
],
[
-0.20917491,
0.93410949,
0.3241621
],
[
0.75163567,
-0.13031706,
0.05253743
],
[
-0.01524098,
0.38441659,
-0.43666804
],
[
0.41102031,
-0.80441891,
-0.16698633
],
[
-0.38353377,
-0.1368787,
0.34496338
],
[
0.16239453,
-0.44606629,
0.42582683
],
[
0.34249046,
-0.50114755,
-0.12369179
],
[
-0.27191909,
-1.33338553,
-0.98240956
],
[
-0.2896432,
-0.42275703,
-0.34929112
],
[
-0.1721688,
-0.46836999,
-0.22506779
],
[
-0.27455761,
0.33385903,
-0.85999112
],
[
0.42437843,
-0.4682127,
-0.38880423
],
[
0.29527816,
-0.2015524,
-0.20546937
],
[
0.31179214,
0.63777579,
0.66473437
],
[
0.62087748,
0.03456445,
0.5637842
],
[
-0.41695079,
-0.09242894,
-0.4490692
],
[
-0.66815353,
0.47927027,
0.46801435
],
[
0.0538495,
0.4556626,
0.78625585
],
[
-0.64351726,
-0.08025053,
-0.17416315
],
[
-0.44661443,
0.26122331,
0.3501231
],
[
-0.26862899,
0.30628046,
-0.07852967
],
[
0.43809373,
-0.09821937,
0.56047257
],
[
0.16652213,
-0.6815994,
0.09858606
],
[
-0.46484385,
0.89678576,
-1.30431406
],
[
0.30077599,
-0.5633589,
-0.46922783
],
[
-0.29486915,
-0.12234352,
-0.09599672
],
[
-0.66390128,
-0.4819699,
-0.29916635
],
[
-0.54270223,
-0.66607312,
-0.93293759
],
[
0.12345491,
-0.91951854,
0.42086013
],
[
0.21611953,
-0.80940839,
-0.2933262
],
[
-0.19475289,
0.6479603,
0.23391402
],
[
0.25961899,
-0.34517752,
0.85462377
],
[
-1.0236347,
0.13746648,
0.61781734
]
] |
[
[
0.023754657517718786,
-0.0033245682722172947,
0.0046940939796292405
],
[
-0.0033245682722172947,
0.020441233622324993,
0.00374602197540692
],
[
0.0046940939796292405,
0.00374602197540692,
0.024154661007770965
]
] | true
| null | null | null | null | null | 3.018925
| 1.019837
| null |
CO_1063705849863807253264120
|
10637058498638072532641207415582246866148218207488973392683209235793456358292469589076291623001894756674834145625141372116618168570691682837051641344974318
|
2053113634051399848338199314772035884116631047465343012270443007122052837665130106977929533679356492934845523101180746197168179528626912979975850164836266
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03046335,
1.49046454,
8.66007179
],
[
1.04263288,
10.31325339,
6.51273698
],
[
1.98416243,
5.6266921,
4.11266764
],
[
2.19726981,
7.06368603,
0.97621848
],
[
10.86546365,
5.27738968,
10.12842966
],
[
9.27119492,
8.54009638,
4.79218625
],
[
7.58833851,
0.30080536,
7.93777189
],
[
5.85715318,
2.44757347,
6.10381133
],
[
9.70311809,
2.44267378,
0.17148363
],
[
9.74071022,
0.59815589,
5.3631698
],
[
1.27609516,
9.96810247,
9.74773171
],
[
6.01069783,
6.43409426,
4.58395578
],
[
4.36260071,
10.47104447,
5.91198549
],
[
6.25276049,
2.76222626,
10.06615022
],
[
5.2352399,
6.45365303,
9.61626949
],
[
11.03875264,
6.02469946,
7.05023434
],
[
7.25761418,
4.9401239,
1.3255269
],
[
3.86249098,
1.07207691,
3.0036633
],
[
8.26852806,
7.9612593,
8.18809912
],
[
10.15811921,
5.9816236,
2.15520081
],
[
2.39173748,
2.12016451,
5.99554841
],
[
4.21581221,
9.64462917,
0.20933646
],
[
0.43270252,
2.76406414,
3.30337638
],
[
9.10878479,
10.67948623,
10.9411719
],
[
2.90620809,
7.61052495,
6.88688329
],
[
3.01829667,
1.23009945,
11.077054
],
[
2.84257737,
4.16390225,
8.61347403
],
[
3.7842031,
4.23738164,
0.73696691
],
[
7.29290948,
8.2077185,
0.33193557
],
[
7.39398323,
10.99026251,
2.37358108
],
[
3.55382484,
8.46420085,
3.63369772
],
[
8.63905151,
3.82348345,
4.84928832
],
[
0.96743831,
5.23309918,
8.71746764
],
[
7.70171707,
7.24151625,
4.9836892
],
[
5.89058986,
0.22752684,
6.58930447
],
[
10.69050456,
10.10839675,
5.35786065
],
[
3.82238448,
8.28890346,
1.62996474
],
[
0.20618571,
4.86002171,
3.19770362
],
[
10.09084603,
2.20503463,
4.18637679
],
[
3.67891781,
6.06387172,
8.14329516
],
[
9.89186864,
7.70448001,
6.58224616
],
[
7.88199538,
9.71827397,
7.42400315
],
[
1.30448973,
6.38429148,
5.98290327
],
[
8.28796651,
8.80196944,
10.00794476
],
[
9.34995196,
0.98478657,
7.40926306
],
[
1.61618336,
8.85383125,
7.97547811
],
[
3.44791177,
5.96902219,
11.06824256
],
[
2.84522134,
0.15441793,
6.6424395
],
[
9.76413361,
4.61285078,
0.48105025
],
[
1.79718246,
3.77107125,
4.85657651
],
[
2.69431342,
3.31583232,
10.38857927
],
[
4.96179473,
1.47421808,
10.68894425
],
[
8.63824609,
0.77293416,
1.22491244
],
[
5.68320741,
3.81660992,
1.08186077
],
[
8.53934886,
9.57135031,
1.29501404
],
[
10.84241685,
9.84039191,
10.69769463
],
[
2.79143928,
5.07507551,
2.15908016
],
[
2.14143427,
8.63748078,
11.02810037
],
[
6.64307304,
4.28324332,
5.36410641
],
[
10.18672746,
7.42371877,
3.5415061
],
[
8.45675847,
10.67169139,
4.23465915
],
[
1.21390759,
0.71770135,
10.11537757
],
[
3.30148628,
10.77503434,
10.06282375
],
[
9.79849104,
6.20052661,
8.75060295
],
[
9.830807,
4.79087168,
6.10368761
],
[
8.40296598,
6.80682664,
1.49292442
],
[
6.06944982,
9.88868084,
1.10998932
],
[
6.20734236,
5.87355611,
2.78294824
],
[
5.41521821,
8.39186155,
4.15540769
],
[
2.34541298,
9.05449188,
5.42727398
],
[
10.03930904,
1.05246398,
10.23343897
],
[
6.66152707,
6.21869785,
11.16512008
],
[
4.42733641,
8.86070025,
7.0715569
],
[
0.1651861,
10.81304725,
8.24360905
],
[
5.00673645,
4.34669255,
9.747528
],
[
1.89152476,
1.46530342,
3.8733158
],
[
1.5235687,
2.66301021,
7.78141095
],
[
0.24819738,
6.43310168,
0.4579033
],
[
3.45725367,
11.21958463,
1.3117931
],
[
5.90201628,
0.83119909,
2.69158742
],
[
4.34183704,
1.75174688,
4.88030784
],
[
6.74453903,
6.81734261,
8.33250535
],
[
7.58714687,
0.10660564,
9.81613149
],
[
3.76097208,
6.53111838,
4.91344995
],
[
0.37991157,
1.01855124,
6.07862064
],
[
1.79974973,
7.43135297,
3.00459267
],
[
8.76788686,
4.46933879,
3.02000086
],
[
10.68802407,
3.32262812,
9.77695957
],
[
3.26900321,
2.40734813,
1.52266925
],
[
7.84935789,
3.25045537,
11.16942791
],
[
11.29197468,
2.50424661,
1.48806189
],
[
3.80148679,
10.54309792,
3.90712715
],
[
7.84118849,
2.06524383,
5.5014754
],
[
5.36755105,
8.25988078,
10.46403454
],
[
6.57500986,
2.32328195,
8.06264134
],
[
4.00398257,
3.19211577,
7.00869771
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4046"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6350765320999412860987397
|
6350765320999412860987397314103414998310670895427392961191101317773964662003170734690550987005752496780254245907673923855856619878713632170526460677315718
| 2025-04-16T18:49:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.53973
|
[
[
-0.03089072,
0.06667583,
-0.17020699
],
[
0.41931573,
0.56322392,
1.14805847
],
[
0.12760239,
0.00773023,
-0.1422521
],
[
0.06157163,
-1.4159971,
-0.75322515
],
[
-0.62945797,
-0.33720284,
0.88693903
],
[
-0.57155662,
-0.95071402,
-0.57534763
],
[
-0.76375181,
0.76337792,
1.35022329
],
[
-0.00863771,
-0.73096093,
0.27960061
],
[
-0.48580051,
0.76804119,
-0.64848708
],
[
0.12733373,
0.77496301,
0.81223602
],
[
0.71309824,
0.66341734,
-0.12306468
],
[
0.85453853,
0.71269053,
-0.28156153
],
[
-0.81740421,
0.03026249,
1.67678379
],
[
0.86781513,
-0.05474556,
-0.07884593
],
[
0.1479264,
-0.05734646,
-0.38004199
],
[
0.19719162,
0.07831736,
0.94184186
],
[
0.21545156,
-0.56202042,
0.47821011
],
[
-0.8604198,
1.41472093,
0.0148203
],
[
-0.58985119,
-0.32822126,
0.6518433
],
[
-0.15288546,
-0.84703065,
0.02296999
],
[
-0.4216015,
-0.23778007,
0.87724685
],
[
0.17428995,
-0.15437845,
-0.50917703
],
[
-0.29839724,
0.64373119,
0.52134801
],
[
0.58453809,
0.62233518,
-0.8810793
],
[
-0.57526742,
-0.00934016,
-1.56381643
],
[
0.01603836,
0.0133212,
-0.66644584
],
[
0.15638234,
-0.05610632,
0.20497744
],
[
0.49441071,
-0.34702053,
-0.88244601
],
[
1.26345521,
0.76224037,
0.30741209
],
[
-0.49696599,
-0.87478115,
0.14858779
],
[
0.10241917,
-0.6996257,
0.71303939
],
[
0.36970129,
0.53436654,
-1.07645421
],
[
-0.00380701,
1.09451174,
-0.18551741
],
[
-0.94080067,
0.24181414,
0.88213072
],
[
0.3030274,
0.37297148,
-0.83718838
],
[
0.55851985,
0.26410191,
0.16459844
],
[
-0.00791451,
0.22086682,
0.32801357
],
[
1.47407511,
-0.32406567,
0.45259009
],
[
0.08589095,
-0.30972326,
-0.07937895
],
[
0.45925594,
-0.80763824,
1.23183404
],
[
0.44090415,
-0.08440606,
-0.71509951
],
[
0.56687632,
-0.67996375,
-0.49082219
],
[
0.2300944,
-0.39741708,
0.25989595
],
[
-0.26030648,
-0.45553365,
0.21618242
],
[
0.31522072,
-1.1004817,
-0.81071336
],
[
-0.02646172,
-0.16062482,
-0.4994334
],
[
-1.56172286,
1.50631931,
1.22939837
],
[
0.25260225,
-0.44809894,
-0.64613807
],
[
-0.25062193,
-0.06238441,
-0.80104237
],
[
0.36228235,
0.78191803,
0.11178071
],
[
-0.00940566,
0.24496312,
-0.44940829
],
[
-0.33162713,
-0.09465695,
0.32325787
],
[
-0.07266507,
0.7248389,
0.07739399
],
[
0.07214234,
-0.22328015,
-0.19841035
],
[
-0.35694937,
-0.80479264,
0.35267973
],
[
-0.2019396,
0.03442761,
0.23831879
],
[
-0.42602495,
0.56644587,
1.12675121
],
[
0.36496546,
-1.07110504,
0.07860235
],
[
-0.17819349,
0.44663077,
0.63000906
],
[
0.43913903,
0.25428394,
0.08001423
],
[
0.37317223,
0.11282961,
0.14056828
],
[
-0.39444575,
-0.73831935,
-0.10287863
],
[
-0.97723402,
0.22103071,
-0.25748264
],
[
0.00620427,
0.13924163,
-0.63749504
],
[
0.81700037,
0.64830873,
0.56872624
],
[
-0.07867258,
0.08553044,
0.13693074
],
[
0.23361707,
0.14768737,
0.54306016
],
[
-0.50794448,
-0.77678844,
-0.49042617
],
[
0.05386696,
0.27617248,
0.01004598
],
[
-0.32165261,
-0.4085673,
-0.3873364
],
[
-0.14149293,
0.31564096,
-0.58105053
],
[
-1.18657783,
-0.37581093,
-1.06987231
],
[
0.15060262,
0.81857159,
0.37566007
],
[
-0.2249408,
0.3421412,
0.25392658
],
[
0.18456578,
-0.98383367,
-0.3169431
],
[
-0.16846394,
0.18193803,
-0.54358999
],
[
-0.15214063,
-0.07300699,
-0.02771354
],
[
0.67177286,
0.30018246,
0.02871416
],
[
0.54003496,
-0.75114699,
0.43057506
],
[
0.9366512,
0.18093319,
-0.33024738
],
[
-0.0190331,
-0.43458905,
-0.24833542
],
[
0.78465337,
0.21387004,
-0.70755913
],
[
0.12085937,
0.7576416,
-0.16571803
],
[
-0.67381868,
0.04876261,
-0.36834743
],
[
-0.07138914,
-0.58224433,
-0.83364701
],
[
-0.00249077,
0.86208475,
-0.13886936
],
[
-0.6323798,
0.12634232,
-0.95817825
],
[
0.31692927,
-0.09652385,
0.17860199
],
[
-0.04072586,
-0.35307214,
0.69671131
],
[
-0.47155675,
0.34609452,
0.16520677
],
[
0.82379669,
-0.02110138,
0.2190201
],
[
-0.11571155,
-0.47966264,
0.02895546
],
[
-0.00610984,
-1.43176487,
0.61927316
],
[
-0.13172198,
-0.10166188,
0.18848696
],
[
-0.21830468,
0.17415752,
-0.4648166
],
[
-0.82196763,
0.88043554,
-0.28265526
]
] |
[
[
0.05324214212251225,
-0.0011967763697878571,
-0.0026272508007876183
],
[
-0.0011967763697878571,
0.036667388624523865,
0.0057614704647174445
],
[
-0.0026272508007876183,
0.0057614704647174445,
0.036955214788014966
]
] | true
| null | null | null | null | null | 2.493872
| 0.89572
| null |
CO_7979444184645983521183540
|
7979444184645983521183540640264750653860779560962042538135889127961274874347358969020206926048076614834771614104556916614052537969139910937566389585098548
|
938757684060994543680642711417127216142372911181759123036169547743720625095139726942950521443521752206362718054381396304005965466366458356814487765860176
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26348245,
1.47398809,
8.37419629
],
[
1.04007353,
10.37076491,
6.29741467
],
[
2.00345359,
5.57124573,
4.02936428
],
[
2.22100533,
7.15313272,
0.82184134
],
[
11.23745666,
5.00061022,
10.12306897
],
[
9.15135138,
8.5709003,
4.79637897
],
[
7.58567845,
0.399176,
8.36327143
],
[
5.90963665,
2.652332,
6.38186344
],
[
9.73412899,
2.29919487,
0.0866432
],
[
9.57188824,
0.72140657,
5.34024966
],
[
1.39825684,
9.89225214,
9.66812949
],
[
5.75615205,
6.39833593,
4.48394587
],
[
4.61151503,
10.50814105,
5.9561363
],
[
5.96267084,
2.53317514,
10.2933238
],
[
5.19930313,
6.44029424,
9.74465245
],
[
10.81926955,
5.98135373,
6.94279745
],
[
7.31717171,
4.87180342,
1.28212985
],
[
4.11856818,
1.04118133,
3.09310785
],
[
8.44645696,
7.94093714,
8.45516327
],
[
10.26647764,
5.96851349,
2.08012089
],
[
2.57339799,
2.10089079,
5.91651924
],
[
4.55503008,
9.99407365,
0.14062103
],
[
0.75547691,
2.56223499,
3.06549478
],
[
9.50464939,
10.32086051,
0.02023152
],
[
2.9577537,
7.53403722,
6.7350784
],
[
2.39720387,
1.27635143,
0.11521315
],
[
2.81755141,
4.20532581,
8.55710419
],
[
3.5885933,
4.2050991,
0.58813094
],
[
7.21777121,
8.09187056,
0.52175552
],
[
7.53754621,
11.121589,
2.37717889
],
[
3.23707574,
8.9568614,
3.27354568
],
[
8.46742671,
3.87246053,
4.80136579
],
[
0.83680008,
4.98394275,
8.2179057
],
[
7.48466859,
7.51778951,
4.64823728
],
[
5.98076153,
0.2934313,
6.95625288
],
[
10.51697764,
10.13781665,
5.38180068
],
[
3.4217728,
8.76450816,
1.23709069
],
[
0.17054339,
4.67394119,
3.06845916
],
[
10.32826493,
2.12437287,
4.15471704
],
[
3.48175178,
6.2532736,
8.0959918
],
[
9.52423116,
7.67904913,
6.71258924
],
[
7.8611166,
9.82023358,
8.07511019
],
[
1.07825503,
6.57176338,
5.76644132
],
[
8.52395585,
8.74512251,
10.40084272
],
[
9.23807264,
1.26556853,
7.3779356
],
[
1.8568262,
8.91399502,
7.75752678
],
[
3.78143779,
6.12950449,
11.15732852
],
[
2.95044319,
0.1348689,
6.64311474
],
[
10.06283428,
4.33757146,
0.54966609
],
[
1.87786676,
3.59254743,
4.67850157
],
[
1.94822747,
4.15649986,
10.46919186
],
[
3.96001236,
2.22009727,
10.69070895
],
[
8.92406087,
0.61123235,
1.25433211
],
[
5.53367693,
3.84848811,
0.89134632
],
[
8.59221991,
9.46096491,
1.58894848
],
[
0.06014949,
10.0497968,
11.16125081
],
[
2.83377816,
5.255899,
2.06192869
],
[
1.81721639,
8.21124052,
10.51150105
],
[
6.54916999,
4.37920541,
5.34121256
],
[
10.06976412,
7.38262015,
3.58353523
],
[
8.28095759,
10.66243956,
4.22330037
],
[
1.10542091,
1.10418599,
9.97037653
],
[
3.17503953,
10.78087303,
10.26643493
],
[
10.05580577,
6.32765437,
8.98311559
],
[
9.67355102,
4.63121587,
6.11321112
],
[
8.53015085,
6.65855318,
1.27904719
],
[
6.19498204,
9.8488492,
1.30554746
],
[
6.33661072,
5.77673082,
2.78896095
],
[
4.72839985,
7.86931161,
3.58090609
],
[
2.39693876,
9.29608243,
5.14660667
],
[
9.3836448,
0.58282746,
10.04987316
],
[
6.66500082,
6.2145543,
11.24124956
],
[
4.63929486,
8.56852279,
6.44372483
],
[
0.18730875,
10.68999552,
8.1613488
],
[
4.77461434,
4.446379,
9.63116807
],
[
2.07353083,
1.14910902,
4.02190128
],
[
1.71231426,
2.64062325,
7.77216682
],
[
0.27750818,
6.33421498,
0.5222607
],
[
3.36969573,
0.07767665,
1.44215443
],
[
5.95872397,
1.04145676,
2.51541324
],
[
4.52277145,
1.94568818,
4.98152956
],
[
6.77868403,
6.94957026,
8.58947306
],
[
6.3447211,
0.49552398,
10.10746308
],
[
3.72763126,
6.02920873,
5.17273953
],
[
0.40029219,
1.08439995,
6.32387835
],
[
1.87936283,
7.40409191,
2.93197353
],
[
8.76845697,
4.5238166,
2.9687931
],
[
10.5134631,
3.09376167,
9.60649967
],
[
2.63902068,
2.62847717,
1.68635362
],
[
7.772032,
2.99209062,
11.29313562
],
[
0.00690513,
1.91035912,
1.3061997
],
[
4.45722014,
10.61861289,
3.9672448
],
[
7.78376035,
2.10001468,
5.21026425
],
[
5.45060107,
8.43082796,
10.57018982
],
[
6.70205423,
2.47784716,
8.34692073
],
[
4.13819459,
3.07227688,
7.2263282
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1201"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6343155532075726786177103
|
6343155532075726786177103834478773973498167217026440129406813117279062558029251365063611080815526642819941676684091345144235273164176611280983111777480595
| 2025-04-16T15:44:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.662489
|
[
[
-0.02859787,
-1.58675336,
0.36844224
],
[
-0.74688069,
0.37265503,
0.41161314
],
[
0.49759825,
0.338569,
0.64085668
],
[
2.22963582,
-0.32778053,
-0.90621601
],
[
0.23629824,
0.32494081,
-1.78746717
],
[
0.49589163,
-0.96041987,
0.16723496
],
[
0.35521537,
0.87395568,
-0.20441385
],
[
0.02575124,
-0.28995292,
-0.06682271
],
[
-0.856863,
1.4672394,
1.1088454
],
[
-0.71186185,
-1.50816441,
0.26015049
],
[
-0.52272438,
1.13991886,
-0.50623553
],
[
-0.15500926,
-0.83614774,
-0.63008824
],
[
0.45618177,
1.38235043,
0.59227823
],
[
-0.73880131,
-0.48148791,
-0.04221704
],
[
0.46140743,
-0.44053896,
-1.29059567
],
[
-0.01356804,
0.15644726,
-0.32933786
],
[
-0.542895,
-0.10669414,
-0.64521037
],
[
1.6236566,
0.61584839,
0.70287734
],
[
-0.41438126,
-1.5541963,
-0.76211612
],
[
0.2690558,
0.00978309,
0.61833513
],
[
0.2593004,
0.7542112,
0.04837917
],
[
-0.32761847,
-0.97523434,
0.51269
],
[
-0.87234746,
1.12931177,
-0.55279735
],
[
-0.21030168,
0.32429563,
-0.38217431
],
[
-0.04722308,
-0.92207949,
0.7049971
],
[
0.19308305,
1.23874966,
0.1085077
],
[
0.94504877,
0.7509625,
-1.30932387
],
[
-0.30816263,
-0.70781708,
0.23939596
],
[
0.11544153,
-1.01364916,
0.65878133
],
[
0.07192291,
0.47980599,
0.25838232
],
[
-0.89222732,
-0.45586865,
0.53078835
],
[
0.61166435,
0.20539178,
-0.57323418
],
[
0.71118315,
0.11017195,
0.62103752
],
[
0.48154368,
0.37503369,
-0.33378868
],
[
0.00453873,
-0.64754998,
0.79545499
],
[
-0.11490592,
0.30111442,
0.25652785
],
[
0.28664447,
0.6060092,
-2.06267542
],
[
-0.38975491,
-0.04958681,
-0.03657986
],
[
-0.62113011,
-0.69450947,
0.68985594
],
[
-0.2991369,
0.23042025,
-0.20083065
],
[
0.12562458,
-0.47652647,
0.69839189
],
[
-0.28221103,
0.50003562,
-0.03091882
],
[
-0.60529138,
0.41743726,
0.01015075
],
[
-0.32184459,
0.17157513,
0.04560301
],
[
0.6123712,
-0.02360805,
-0.21949799
],
[
0.00334342,
-0.79454051,
-0.63359191
],
[
0.30847713,
0.61836979,
-0.71814893
],
[
-0.33399173,
0.63809826,
0.34143731
],
[
0.64261892,
0.08670364,
0.40528913
],
[
0.46224878,
-1.55203065,
0.23123567
],
[
-0.29239208,
-1.05259204,
-0.29287258
],
[
0.02959972,
0.47273369,
-0.38746035
],
[
0.39136156,
-0.50123665,
0.82129786
],
[
0.79439371,
0.27381366,
-0.07383094
],
[
-0.67978711,
0.01144294,
0.12423644
],
[
0.51428991,
-0.44502983,
0.14520458
],
[
0.07676929,
-0.07388241,
0.01602731
],
[
-0.2154966,
-0.59718422,
0.68571814
],
[
-0.20825585,
-0.59382078,
0.67629407
],
[
-0.5481791,
0.13119754,
0.23646801
],
[
0.14303314,
0.212353,
-0.21187743
],
[
0.49494881,
0.60465134,
-0.80048823
],
[
-0.36860291,
-0.37866017,
0.64037868
],
[
-0.33768151,
0.60864073,
-0.45331429
],
[
0.10515927,
0.36456372,
0.13118169
],
[
-0.50879763,
0.13533246,
0.02520322
],
[
0.83259279,
-1.12388683,
-0.52773503
],
[
0.26919707,
1.01360661,
0.10446141
],
[
-0.51849078,
0.44951399,
-0.27835419
],
[
-0.02857293,
-0.27705631,
0.87701902
],
[
1.05440935,
-0.81492687,
-1.09270398
],
[
-0.0989777,
0.35909915,
0.59369529
],
[
-0.04092679,
-0.18909875,
0.0189614
],
[
-0.19115203,
0.46564264,
-0.74601793
],
[
0.09172598,
0.01499689,
0.35679395
],
[
0.37248495,
-0.9378838,
0.05491386
],
[
-0.02954519,
-0.4215646,
0.10145006
],
[
-0.56772407,
0.24947771,
0.05238693
],
[
-0.92289697,
0.2303205,
-0.35878991
],
[
-1.07452061,
0.71259029,
0.65240259
],
[
-0.29956282,
-0.31017125,
-0.89131341
],
[
0.0206122,
0.46358558,
-0.00366697
],
[
-0.07780705,
-0.59265411,
-0.76929557
],
[
-0.34606223,
0.34606947,
0.02469867
],
[
-0.11597247,
0.07474817,
0.34121679
],
[
-0.49672723,
1.23888063,
0.83001614
],
[
-0.52279644,
-0.15315139,
1.29603879
],
[
-0.12180331,
-0.34043169,
0.36600018
],
[
-0.07906689,
-0.55477614,
0.41746784
],
[
0.26914195,
-0.00987108,
0.19135846
],
[
-0.27152301,
-0.10677928,
-0.76931967
],
[
0.0053457,
0.3219643,
-1.01821116
],
[
0.46770396,
0.96038553,
-0.39269561
],
[
0.42706548,
0.25457339,
0.244991
],
[
0.18367011,
0.35281839,
0.63132936
],
[
0.37435997,
-0.05579505,
0.68561095
]
] |
[
[
0.020418110210387114,
-0.008373920543979018,
0.003397470846430167
],
[
-0.008373920543979018,
0.015491795122816465,
0.003199593367827528
],
[
0.003397470846430167,
0.003199593367827528,
0.01710398539975999
]
] | true
| null | null | null | null | null | 2.42898
| 0.950194
| null |
CO_9285737884677020217761655
|
9285737884677020217761655143343245073983536608618249526589269180711971159386453829351585058420840760460444374596604558945324607475275925958636170890338141
|
6976162485960921108738897518810797047329658241189219833316077593619390759163364278570663159147088963466936548997209623946040786717089004007081758913046160
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.36342696,
1.71872668,
9.18088401
],
[
1.18438018,
10.41341512,
6.35685221
],
[
1.8466773,
5.63512887,
4.12457862
],
[
2.08247948,
7.0765683,
1.1270054
],
[
10.79405088,
5.32956261,
10.40753135
],
[
9.18111411,
8.67177397,
4.86223834
],
[
7.36177661,
0.02981666,
7.7721112
],
[
5.79718236,
2.62621976,
6.16436676
],
[
9.68269634,
2.44928015,
0.2816165
],
[
9.7844654,
0.74401638,
5.2884829
],
[
1.44358547,
9.93567491,
9.72993593
],
[
5.99053655,
6.41718071,
4.62749139
],
[
4.6258017,
10.12793581,
5.81441404
],
[
6.20927291,
2.89650988,
9.96006857
],
[
5.16910331,
6.4306963,
9.59585715
],
[
10.84605601,
5.89747743,
7.10797925
],
[
7.27541506,
4.98888142,
1.24257725
],
[
3.96637923,
0.96891681,
2.93999508
],
[
8.34736655,
7.83743931,
8.21737479
],
[
10.0329407,
6.09520779,
2.19311662
],
[
2.51749742,
2.08832269,
5.83465371
],
[
4.22923478,
9.53604867,
0.17234717
],
[
0.51012347,
2.80333758,
3.49832805
],
[
9.1522667,
10.65370221,
10.76884229
],
[
2.8207511,
7.61485487,
6.85903853
],
[
3.23004247,
1.11394481,
11.11539196
],
[
2.74254559,
4.19671807,
8.61589753
],
[
3.66794435,
4.26641928,
0.75887045
],
[
7.23704742,
8.23628336,
0.24143783
],
[
7.50678489,
10.93851138,
2.20661318
],
[
3.5828669,
8.44517853,
3.68437016
],
[
8.45063439,
3.87119015,
4.8094901
],
[
0.78025384,
5.20434535,
8.58733981
],
[
7.6961648,
7.25740787,
5.0006262
],
[
5.89388914,
0.25563795,
6.29142575
],
[
10.68021971,
10.08450352,
5.43791674
],
[
3.8686069,
8.10199408,
1.81678258
],
[
0.16016519,
4.92395029,
3.18148775
],
[
10.01325265,
2.51263954,
4.2483798
],
[
3.47802368,
6.20255426,
8.24175236
],
[
9.83016926,
7.64258486,
6.6272358
],
[
7.85377891,
9.46255444,
7.22372432
],
[
1.25783827,
6.3591759,
6.0577021
],
[
8.4084726,
8.66169181,
10.01245132
],
[
9.06526322,
0.74623868,
7.10032954
],
[
1.64279421,
8.93554745,
7.93872641
],
[
3.32615026,
6.03264544,
11.17791273
],
[
2.98059724,
0.05319054,
6.27025048
],
[
9.41950385,
4.82242153,
0.39712433
],
[
1.61268162,
3.87644888,
5.01583125
],
[
2.70891778,
3.39999797,
10.450251
],
[
5.06916001,
1.47037532,
10.5445702
],
[
8.60087987,
0.81022062,
0.96347319
],
[
5.56024541,
3.93818258,
0.67614829
],
[
8.65742736,
9.5500137,
1.06709077
],
[
10.87804149,
9.87005766,
10.24091443
],
[
2.705362,
5.16668071,
2.26852566
],
[
2.26040985,
8.71224517,
11.14457915
],
[
6.55385747,
4.53602895,
5.40189386
],
[
10.15122563,
7.60948399,
3.50033621
],
[
8.49530579,
10.55083635,
4.05045129
],
[
1.25454194,
0.68913796,
10.66216063
],
[
3.4707892,
10.70300411,
9.96965903
],
[
9.76549372,
6.21285894,
8.93523623
],
[
9.70068133,
4.57763774,
6.17032418
],
[
8.29630053,
6.90903641,
1.43098769
],
[
6.0670202,
9.78176885,
1.19327308
],
[
6.08997489,
5.55358794,
2.8537909
],
[
5.39257961,
8.47128114,
4.63101772
],
[
2.33361518,
8.99348032,
5.29628364
],
[
9.86610161,
1.2188892,
10.11086807
],
[
6.67063444,
6.16980869,
10.98402106
],
[
4.38620016,
8.7779287,
7.20375293
],
[
0.76581829,
11.27299984,
8.20568179
],
[
4.95893073,
4.36056071,
9.31492269
],
[
2.174885,
1.73299976,
3.70774472
],
[
1.54470749,
2.68112039,
7.83517998
],
[
0.24737577,
6.38292706,
0.6352306
],
[
3.68230047,
11.12739426,
1.29406224
],
[
6.022267,
0.75739772,
2.60263163
],
[
4.41453809,
1.99818195,
4.87024357
],
[
6.69328267,
6.7520631,
8.30146352
],
[
7.54226043,
11.26841228,
9.73080354
],
[
3.76032279,
6.52897472,
4.85721425
],
[
0.50349466,
1.04186983,
5.55448445
],
[
1.76953008,
7.38323681,
3.04751297
],
[
8.71892553,
4.60127073,
2.81240371
],
[
11.05792315,
3.38996509,
10.20727824
],
[
3.42225091,
2.34213761,
1.44132488
],
[
7.78779265,
3.18126138,
11.12454862
],
[
11.11638341,
2.42720815,
1.72823489
],
[
3.88019442,
10.45751415,
3.9230744
],
[
7.62237973,
2.11132451,
5.3077079
],
[
5.34391216,
8.29265932,
10.40554765
],
[
6.50372682,
2.12844992,
8.02014555
],
[
3.8097594,
3.33043804,
6.9292029
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4640"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6366221612957326328624556
|
6366221612957326328624556827916514675857193646925597295164948906193499720955471962769764117906614707810214221134098681342361012459527542587122636669800127
| 2025-04-16T21:44:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.68246
|
[
[
0.70539246,
-0.39983585,
-0.83974922
],
[
-1.32055552,
-0.27275359,
-1.38996215
],
[
0.46137499,
0.13777947,
-0.63052161
],
[
-0.44519938,
1.29948838,
-0.69786718
],
[
0.83610247,
0.7652426,
-0.53600929
],
[
1.07505052,
0.16258206,
-0.39780814
],
[
0.11684218,
0.68256496,
0.86863456
],
[
1.21079633,
-0.3709977,
0.02888424
],
[
0.18901706,
0.0985188,
-0.69455775
],
[
1.53227149,
-0.77776955,
-2.0128328
],
[
1.05585175,
-0.96827983,
-0.32482076
],
[
-0.2033633,
-0.47546701,
1.07040478
],
[
-0.40594637,
0.48775754,
-0.73632316
],
[
-0.61008984,
-0.60325837,
-0.83077268
],
[
0.36237418,
1.26008074,
0.80483374
],
[
-1.9184701,
-1.16094658,
0.3320461
],
[
0.57357256,
0.56188022,
-0.95203947
],
[
-0.12779565,
0.60441068,
0.49943599
],
[
-1.03276059,
0.15667395,
0.15244199
],
[
0.26235343,
0.62627728,
-0.18632613
],
[
-0.59740302,
1.01510859,
0.4493955
],
[
-0.13645156,
-0.26209441,
-0.06129706
],
[
-0.21319469,
-0.65388208,
0.30738227
],
[
-0.38844009,
-0.76426265,
1.24044465
],
[
-1.27530612,
1.00453567,
-0.08550602
],
[
-0.00707528,
0.57664406,
-0.58401166
],
[
-0.61957313,
-0.41365492,
1.05385415
],
[
-1.38107908,
-0.28214941,
0.2107895
],
[
0.79370028,
0.68012696,
-0.24664851
],
[
0.24590915,
-0.76723942,
-0.58903074
],
[
-0.52816277,
-0.18424892,
-1.25894147
],
[
0.58411811,
0.28551301,
1.09824686
],
[
0.68413686,
-0.38248102,
0.87943664
],
[
-0.7584953,
0.0192988,
-0.39004101
],
[
-0.44102982,
-0.72926765,
-0.24738783
],
[
0.23227054,
-0.04182811,
0.15245742
],
[
-0.34841792,
-1.0076608,
1.27345356
],
[
0.97550232,
0.28243786,
1.07312544
],
[
0.1740568,
0.77149528,
0.12155062
],
[
0.4645402,
-0.71306686,
0.52378088
],
[
0.56450576,
-0.07966001,
0.08485952
],
[
-0.26289772,
0.31459927,
-0.06423019
],
[
0.86250759,
0.3792848,
-1.0002625
],
[
-0.74269472,
-0.54679013,
-0.11383159
],
[
-0.49797725,
0.19361664,
1.26917657
],
[
0.43200873,
-0.30416899,
-0.74330134
],
[
0.54873918,
-0.30363393,
-0.23584782
],
[
0.74185763,
-1.42955942,
0.75292208
],
[
-0.27613669,
-1.30241851,
0.14465178
],
[
-0.39828652,
0.26767222,
-0.44651873
],
[
0.34683858,
0.21658456,
-0.34576356
],
[
1.14453772,
1.05311616,
-0.14949849
],
[
0.14375263,
0.35676335,
-0.51915093
],
[
0.22822047,
0.49472297,
0.01726716
],
[
-0.50024429,
-0.37944562,
-0.4803556
],
[
-0.22483778,
0.50035897,
0.41034318
],
[
0.18171936,
-0.27551104,
0.18597801
],
[
-0.34775926,
-0.52219763,
-0.01335932
],
[
-1.02467966,
-0.65763897,
0.05979393
],
[
-0.54362008,
-0.05517991,
0.72621312
],
[
0.08699388,
-0.33127759,
1.18723762
],
[
-0.04512526,
-0.45205325,
0.33582676
],
[
-0.29825709,
1.38226524,
-0.18681015
],
[
0.56347507,
-0.35629103,
0.08141284
],
[
0.35453258,
1.04522174,
-0.09270664
],
[
-1.25857412,
0.06254549,
-0.64711903
],
[
0.63559212,
-0.30240735,
0.35424128
],
[
-0.67737509,
-0.02526952,
0.20952645
],
[
0.67040689,
0.15031462,
0.20311583
],
[
0.11614982,
0.0605572,
-0.12966338
],
[
-0.19386376,
0.68185466,
-0.29175883
],
[
-0.30154312,
0.02067598,
-0.03950929
],
[
0.37021995,
-0.11223885,
0.13864276
],
[
-0.65142667,
0.44685063,
0.58180547
],
[
-0.26069877,
-0.73101073,
-0.35966201
],
[
0.16900793,
-0.41984539,
-0.30558157
],
[
0.59971208,
0.56517506,
-0.27906598
],
[
0.53374441,
-0.45301123,
-0.06905908
],
[
0.34526637,
-0.70437662,
0.35493195
],
[
-0.23803279,
0.37262714,
0.31689709
],
[
0.02415208,
0.00215804,
0.19830635
],
[
-0.05695292,
-0.44408517,
0.14826816
],
[
0.26213598,
-0.29845981,
0.11095715
],
[
0.21043458,
0.00466526,
-0.48198263
],
[
0.11438474,
-0.149832,
-0.08309876
],
[
0.11515319,
0.31964802,
0.09338924
],
[
-0.24043244,
-0.09187471,
-0.841289
],
[
-0.33798748,
0.38871884,
1.04058591
],
[
-0.16614948,
0.56564154,
-0.05431581
],
[
1.04578939,
0.47184148,
0.24899225
],
[
-0.15577656,
0.15774088,
-0.47003092
],
[
-0.2412406,
-0.19267038,
0.52586506
],
[
-0.20393645,
0.11287438,
0.09196081
],
[
0.37759351,
-0.74700675,
0.05501765
],
[
0.15524027,
0.07164891,
-0.08961464
],
[
-1.69725685,
0.71947781,
0.26258331
]
] |
[
[
0.05903128187750922,
0.005162556126845713,
-0.0028830375440714955
],
[
0.005162556126845713,
0.04201757115665934,
0.006536643840658895
],
[
-0.0028830375440714955,
0.006536643840658895,
0.03786339331284792
]
] | true
| null | null | null | null | null | 2.64656
| 0.955388
| null |
CO_6805510139599437863464748
|
6805510139599437863464748286683896502196173010779830091791869849245144480923484169152706251575481994091468668260396150405288520119708703513549722582410284
|
8776109683639196495277984118271888927044905644100837991376183182694183343934601371552228881468437285468066553854939692056934892541902383329775579190809795
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25352491,
1.50218576,
8.41751925
],
[
1.16392773,
10.36729864,
6.48496225
],
[
1.98155799,
5.67390698,
4.08340012
],
[
2.23708083,
7.09734771,
0.92039155
],
[
11.08133306,
5.03089683,
10.18975664
],
[
9.20768894,
8.54998866,
4.69627548
],
[
7.60217982,
0.33110738,
8.34793994
],
[
5.94386322,
2.72822118,
6.40553892
],
[
9.56689621,
2.32032879,
0.07084606
],
[
9.62435573,
0.67203238,
5.46313518
],
[
1.30969827,
9.72616829,
9.73826632
],
[
5.90397788,
6.45578775,
4.32463742
],
[
4.66532122,
10.73349658,
6.0187289
],
[
5.78750782,
2.45670282,
10.36040155
],
[
5.16940603,
6.41711885,
9.68571533
],
[
10.90146035,
6.03675795,
6.88587835
],
[
7.19783245,
4.67380365,
1.28657726
],
[
4.16143966,
1.2114816,
2.97003912
],
[
8.51198085,
7.81632998,
8.43286558
],
[
10.15861918,
5.87556801,
2.08196557
],
[
2.60226592,
2.15153422,
5.8967937
],
[
4.6618963,
10.13684979,
0.03168116
],
[
0.78116768,
2.67089581,
3.09556024
],
[
9.43647098,
10.34365964,
11.20137759
],
[
3.11086907,
7.57873513,
6.65681545
],
[
2.16401123,
1.17361506,
0.27990631
],
[
2.73142677,
4.30828152,
8.49911875
],
[
3.55007521,
4.21810044,
0.48228936
],
[
7.22833828,
8.04849378,
0.58197808
],
[
7.54391036,
11.11310996,
2.38788124
],
[
3.38266591,
8.95123639,
3.35266344
],
[
8.67410843,
3.69036508,
4.69464482
],
[
0.81832147,
5.21071913,
8.18730662
],
[
7.5009189,
7.55477857,
4.7174077
],
[
6.16008419,
0.51206762,
6.85133909
],
[
10.59605224,
10.07560507,
5.48292598
],
[
3.37448948,
8.97723136,
1.25922467
],
[
0.14053391,
4.6030676,
2.9944321
],
[
10.33967855,
1.99931173,
4.07850881
],
[
3.55958353,
6.32575747,
8.16319609
],
[
9.48297879,
7.62142828,
6.56918409
],
[
8.06230779,
9.79374928,
8.07672068
],
[
1.15360526,
6.51519674,
5.84686844
],
[
8.54580659,
8.64651542,
10.42761128
],
[
9.27614356,
1.00015669,
7.36967591
],
[
1.79750864,
8.84508359,
7.80195607
],
[
3.79296005,
6.2417229,
11.32804707
],
[
2.91798981,
0.24818413,
6.5229551
],
[
9.73781234,
4.48600807,
0.32745677
],
[
2.03823361,
3.80062801,
4.8348726
],
[
1.78653506,
4.34827982,
10.44147049
],
[
3.51808056,
2.1930653,
10.66434553
],
[
8.95243336,
0.68287329,
1.26340856
],
[
5.39511267,
3.56428654,
0.86810726
],
[
8.63212009,
9.47243789,
1.53768827
],
[
11.23919234,
9.80222696,
11.12970356
],
[
2.6629658,
5.25341386,
2.05457661
],
[
1.85722976,
8.01601853,
10.51790689
],
[
6.91932874,
4.44810936,
5.4733234
],
[
10.25112134,
7.41223877,
3.45772169
],
[
8.43975304,
10.60666158,
4.09480094
],
[
0.8854656,
1.01766221,
10.07662676
],
[
2.96080871,
10.55374294,
10.37990673
],
[
9.92747504,
6.36714001,
8.91025887
],
[
9.94656986,
4.47116942,
6.02915933
],
[
8.3763361,
6.64712789,
1.5588283
],
[
6.18959496,
9.84269566,
1.35976797
],
[
6.19775892,
5.38165656,
2.78329051
],
[
4.90144946,
7.81467757,
3.35299733
],
[
2.39418296,
9.15119798,
5.20905799
],
[
9.13288557,
0.62661357,
9.99674946
],
[
6.64318067,
6.06332745,
11.1748414
],
[
4.63537767,
8.88921865,
6.63247685
],
[
0.2588671,
10.7189159,
8.22046153
],
[
4.6197089,
4.42061843,
9.75577195
],
[
2.09363999,
1.35744372,
4.0589923
],
[
1.65902776,
2.63374553,
7.84613169
],
[
0.13534542,
6.36195198,
0.57476048
],
[
3.59037556,
0.18713631,
1.35770939
],
[
6.07996195,
1.11763598,
2.470618
],
[
4.59462414,
1.89137612,
5.00302262
],
[
6.75555827,
7.00073259,
8.47940522
],
[
5.90454526,
0.44411727,
10.22059148
],
[
3.75225717,
6.25316167,
5.17232656
],
[
0.34808131,
1.07111843,
6.30835856
],
[
1.95178166,
7.48686867,
2.9955799
],
[
8.69888412,
4.34687144,
2.82763595
],
[
10.47578317,
3.06526763,
9.55952747
],
[
2.77796505,
2.53636996,
1.87154714
],
[
7.57218155,
2.83231868,
11.29329514
],
[
0.2040911,
1.98105167,
1.28673032
],
[
4.44858464,
10.68837517,
3.97924348
],
[
7.91414366,
1.95873291,
5.29366957
],
[
5.44017664,
8.44373741,
10.57711082
],
[
6.57404639,
2.4668626,
8.43820893
],
[
4.19082557,
3.27973943,
7.11891827
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_921"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6366017804010420054391247
|
6366017804010420054391247771748770706430102464438237846872351147408141216224388606917931655469075928323735028136124595249977526260109580348104211153466808
| 2025-04-16T18:52:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.623116
|
[
[
-0.2111678,
0.10646441,
1.08387662
],
[
0.47027368,
0.87205227,
-0.54943099
],
[
-0.05842884,
-0.15729311,
1.01373453
],
[
-0.32745557,
0.25148955,
-0.36792126
],
[
-0.59039454,
-0.80351205,
-0.02602618
],
[
0.48823054,
-0.87870695,
-0.28093326
],
[
-0.79085628,
0.46597557,
-0.24292587
],
[
-0.94960325,
-0.14466611,
-0.71336519
],
[
0.64757296,
-0.15220196,
-0.94035459
],
[
0.22642285,
-0.16039493,
0.23302799
],
[
0.32568915,
0.50333677,
-0.58810805
],
[
-1.47363183,
0.00841857,
-0.35680749
],
[
0.38238262,
-0.33072797,
0.19935457
],
[
0.52020501,
0.11376538,
1.04823909
],
[
-0.2030916,
0.2394528,
-0.66940741
],
[
-0.74692038,
-0.33689265,
0.09073565
],
[
-0.13655902,
0.09283509,
0.201449
],
[
0.38942983,
-0.08188638,
0.6543121
],
[
1.14786605,
-0.02197458,
-1.13996658
],
[
0.20582116,
-0.58141695,
0.39471831
],
[
0.56034848,
0.0006594,
0.29590287
],
[
-1.39268894,
1.32942931,
0.42123319
],
[
0.24602112,
-0.8835886,
-0.26655837
],
[
0.25956833,
0.08287298,
0.46916401
],
[
1.01320109,
-0.47209895,
0.17685806
],
[
-1.10445926,
0.50570163,
-0.36136822
],
[
0.62031095,
-0.49562934,
-0.1165662
],
[
0.75284342,
-0.58508967,
-0.03935369
],
[
0.22057653,
-0.71959581,
0.0891207
],
[
1.11134139,
0.97436903,
0.97420895
],
[
0.41754446,
-0.56444615,
-0.01513271
],
[
0.69739109,
0.22473263,
0.70371038
],
[
-0.83187424,
0.20662425,
-0.25159508
],
[
1.91207137,
0.86788207,
-0.06607969
],
[
0.01433264,
0.72059462,
-0.16770828
],
[
0.27793485,
0.14490721,
0.39433121
],
[
0.24620052,
-0.58903021,
0.47279408
],
[
-0.25139051,
0.45478515,
-0.16019481
],
[
0.07917913,
0.24974877,
0.06109572
],
[
-0.38235687,
-0.56003173,
0.32218936
],
[
-0.09782702,
-0.20715357,
-0.35780429
],
[
0.15637102,
-0.895334,
0.13810684
],
[
-0.73065278,
-0.41791908,
0.25306275
],
[
0.30304589,
-0.14199475,
-0.31098076
],
[
-0.07910237,
-0.58399361,
-0.53134856
],
[
-0.6462465,
0.5861861,
0.29877257
],
[
-0.46349606,
0.50847573,
0.33895443
],
[
-0.63194669,
-0.75590413,
0.32792463
],
[
1.17240684,
1.25601541,
-0.38469656
],
[
-0.02877672,
0.1805634,
-0.90157832
],
[
-0.05496132,
0.06062559,
0.27004947
],
[
-0.16208089,
-0.34602697,
0.27261841
],
[
-0.28550316,
0.70273215,
0.3378653
],
[
-1.18171715,
-0.28161934,
-0.2446133
],
[
-0.30143921,
0.38839375,
-0.0447411
],
[
-0.31257038,
0.08019282,
-0.45683503
],
[
-0.22835212,
0.77786427,
-0.14023104
],
[
0.83620857,
-1.26347932,
0.53814217
],
[
0.25894367,
-0.46026535,
-0.17871288
],
[
0.16837721,
0.8779031,
1.23949513
],
[
-0.89605298,
0.09530631,
-0.55203461
],
[
1.15573188,
-0.43989026,
0.61829528
],
[
0.03173857,
-0.12987778,
0.11464639
],
[
0.21831138,
-0.24976315,
0.27231684
],
[
0.00033769,
0.84907999,
-0.31280011
],
[
-0.32433225,
0.38127012,
-0.88315957
],
[
0.30098598,
-0.01615022,
-0.36354721
],
[
-0.0044741,
0.12234454,
0.26325092
],
[
-0.28242324,
0.19621593,
-0.94716452
],
[
-0.1219973,
-0.14207953,
-0.05238508
],
[
0.02272123,
-0.28391682,
0.80115445
],
[
0.03395761,
0.31735682,
0.1178894
],
[
0.27631644,
0.78091081,
-0.46224179
],
[
-0.33858438,
-0.07231374,
-0.60218379
],
[
0.24336862,
0.64075174,
0.10331568
],
[
0.13414099,
0.92736918,
0.57780752
],
[
-0.33680932,
0.29414386,
0.95525929
],
[
-0.24681098,
-0.29515496,
-0.18925839
],
[
-0.03661269,
-0.07674453,
-0.39625524
],
[
-0.13711494,
-0.36567992,
-0.27249559
],
[
-0.32031225,
-0.09639779,
-0.11023097
],
[
-0.45793076,
-0.417571,
0.18659399
],
[
0.26998608,
-0.23137358,
0.38214296
],
[
-0.47155538,
-0.29169007,
-0.55631781
],
[
-0.4077721,
-0.39695714,
0.29436506
],
[
0.35036202,
-0.45856508,
-0.69011613
],
[
-0.36482737,
-0.59211519,
0.65093719
],
[
0.19793661,
0.87016296,
0.78990328
],
[
0.40916143,
-0.27600251,
-0.43739264
],
[
-1.34573187,
-0.11805519,
-0.47635944
],
[
-0.35816537,
-0.03669304,
0.2672788
],
[
-0.03456081,
0.71178863,
-0.04637688
],
[
-0.27606575,
-0.00417582,
0.05794101
],
[
0.60394902,
-1.13259599,
-0.35800316
],
[
0.48382234,
0.22826617,
-0.6439857
],
[
0.58566484,
-0.21199086,
-0.55826821
]
] |
[
[
0.05179386332485922,
-0.003593360323236593,
0.0006596598878544815
],
[
-0.003593360323236593,
0.039064660816700895,
0.0078809702850958
],
[
0.0006596598878544815,
0.0078809702850958,
0.03687196211270542
]
] | true
| null | null | null | null | null | 2.100858
| 0.847588
| null |
CO_8060114458800384410348204
|
8060114458800384410348204797409196789997956959288996421723389308783877131830775576775714688497387499579333784133502982079617274350942034361390481263391329
|
6877110796163832409952302622398359591098274871279038464073329901687481942038765957433774070075782654239713196356207029229518003025082553853584278272082301
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31215488,
1.54505769,
8.21682055
],
[
0.92350457,
10.24085983,
6.46209513
],
[
2.05791384,
5.63001641,
3.98423245
],
[
2.32144022,
7.0937064,
1.07925871
],
[
11.26686319,
5.07841637,
10.15892123
],
[
9.09634449,
8.546773,
4.81964704
],
[
7.76664797,
0.48587505,
8.36517343
],
[
5.92215875,
2.62445054,
6.4238034
],
[
9.74885843,
2.3112954,
0.00501219
],
[
9.6596534,
0.74527057,
5.25933684
],
[
1.30970337,
10.0323877,
9.81659204
],
[
6.02350974,
6.38501816,
4.49973042
],
[
4.55366249,
10.72431704,
6.10223924
],
[
5.99204792,
2.62465028,
10.1844927
],
[
5.21142507,
6.43468442,
9.66146488
],
[
10.91406708,
6.04754946,
6.98340823
],
[
7.4206036,
4.79931945,
1.15419338
],
[
3.95968845,
1.05652653,
3.03084777
],
[
8.3546016,
7.9681488,
8.42791932
],
[
10.23660456,
5.97299184,
2.02470704
],
[
2.44459584,
2.08474471,
5.8514219
],
[
4.17953488,
9.61181357,
0.1668162
],
[
0.7549741,
2.71367336,
3.03967791
],
[
9.33326376,
10.32004217,
11.1273341
],
[
2.80179166,
7.63608691,
6.81006587
],
[
2.51146455,
1.23975664,
0.06060154
],
[
2.82979016,
4.33793639,
8.48551287
],
[
3.65064786,
4.21474463,
0.47847425
],
[
7.14568524,
8.05226664,
0.52754412
],
[
7.3313835,
10.85140356,
2.2887522
],
[
3.51937666,
8.60905879,
3.80740296
],
[
8.55056273,
3.88703079,
4.72113795
],
[
1.03447322,
5.37764568,
8.37025587
],
[
7.52680432,
7.30523308,
5.23904561
],
[
6.12255676,
0.44512368,
6.87341789
],
[
10.51693697,
10.0655783,
5.41984463
],
[
3.5708723,
8.58555099,
1.77152306
],
[
0.36881326,
4.74102097,
3.02041529
],
[
10.35519369,
2.12841526,
4.00216735
],
[
3.68981083,
6.29578809,
8.10981861
],
[
9.75607864,
7.75471399,
6.72738405
],
[
8.07288359,
9.93371921,
7.92887389
],
[
1.24076724,
6.49666885,
5.84178521
],
[
8.25468221,
8.72525467,
10.31808692
],
[
9.42229567,
1.30140674,
7.26165294
],
[
1.65436871,
8.77048156,
7.97644849
],
[
3.75757175,
6.19512831,
11.21013375
],
[
2.87262753,
0.19437352,
6.66924159
],
[
9.88240166,
4.35023088,
0.40311812
],
[
1.94949819,
3.72543491,
4.80748533
],
[
1.9685077,
4.15119049,
10.40975738
],
[
3.99839699,
2.26557941,
10.67327209
],
[
8.78501816,
0.44671469,
1.0921625
],
[
5.65030401,
3.84629981,
0.75275158
],
[
8.51540158,
9.26554782,
1.42528042
],
[
11.19931878,
9.87154988,
11.18636775
],
[
2.97627683,
5.24898831,
2.14886124
],
[
2.28094818,
8.66888075,
10.95852832
],
[
6.65620127,
4.41905088,
5.43880271
],
[
9.90177225,
7.34120928,
3.43840118
],
[
8.44028757,
10.48540264,
4.12870632
],
[
0.91780309,
0.97552239,
10.03069303
],
[
3.12701368,
10.92744003,
10.23418627
],
[
10.01655703,
6.33898948,
8.92937103
],
[
9.87231156,
4.56140714,
6.08223692
],
[
8.49766948,
6.61758439,
1.27910939
],
[
5.98636297,
9.65196539,
1.34583002
],
[
6.34589869,
5.70930628,
2.69211447
],
[
5.42439752,
8.24756533,
4.13274598
],
[
2.17357768,
9.08195562,
5.33873626
],
[
9.30176205,
0.64673145,
9.81530036
],
[
6.6937073,
6.07625526,
11.0035421
],
[
4.35323502,
8.90969308,
6.88436223
],
[
0.1737057,
10.78074761,
8.25871859
],
[
4.67177068,
4.35825605,
9.60593909
],
[
1.99389621,
1.19689231,
3.83764743
],
[
1.56327583,
2.74812448,
7.59254483
],
[
0.42510765,
6.37781845,
0.4960039
],
[
3.4440757,
11.31385431,
1.39970283
],
[
5.98495233,
0.93054634,
2.66799046
],
[
4.48785456,
1.7688255,
5.04647338
],
[
6.71042473,
7.05809943,
8.3640296
],
[
6.43486852,
0.71449735,
9.88121603
],
[
3.75942639,
6.58334705,
4.96882607
],
[
0.44403876,
0.9851004,
6.09527973
],
[
1.7489998,
7.44151081,
3.09160487
],
[
8.84857672,
4.55288505,
2.81942724
],
[
10.57964547,
3.05938782,
9.5074215
],
[
2.83158985,
2.59595366,
1.77518965
],
[
7.86841929,
2.9964994,
11.2979466
],
[
0.16152813,
2.12754277,
1.20076203
],
[
4.10727228,
10.54135408,
4.10425851
],
[
7.95185056,
2.06980273,
5.22449178
],
[
5.34944665,
8.37896728,
10.53000742
],
[
6.65683108,
2.69832895,
8.27752157
],
[
3.99710395,
3.26689398,
7.111689
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2926"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6368104202526225494398896
|
6368104202526225494398896216341944613637560716610105316674311959515780830002647503893670235628553587806044523467703699819610641192172398942571456891983292
| 2025-04-16T20:19:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.636358
|
[
[
-0.21679945,
0.0599629,
-0.5404094
],
[
-0.60904297,
0.68058155,
1.05672079
],
[
1.39299381,
1.1572313,
0.35409339
],
[
-0.11783011,
1.09819502,
0.42684315
],
[
-0.39153546,
1.35073912,
-0.12753255
],
[
-0.2635346,
0.6711906,
-0.17768371
],
[
-0.09381547,
0.03885441,
-0.43388471
],
[
-0.48078778,
-0.61415601,
-0.14831734
],
[
-0.75006085,
-0.21069036,
-1.11427979
],
[
0.3000829,
-0.62463288,
0.03918701
],
[
0.48864666,
0.53117807,
0.77188031
],
[
0.42537461,
0.09885601,
0.51966938
],
[
1.32251664,
0.96565565,
-1.17046963
],
[
-0.80906958,
-0.32515523,
0.38456057
],
[
0.10751902,
-0.30096651,
1.55318646
],
[
-1.06055406,
-0.08324788,
0.95226449
],
[
0.39293793,
0.16017644,
0.2917364
],
[
0.9194589,
0.24373908,
-0.37475796
],
[
-1.06407522,
-0.15972202,
0.94873657
],
[
-0.81810626,
0.5430863,
-0.73273033
],
[
-0.08422814,
-0.19957824,
0.85982684
],
[
-0.03484603,
0.14568581,
0.09273005
],
[
1.53471894,
-0.37756498,
0.04915568
],
[
-0.04518041,
0.19176109,
-1.23379466
],
[
0.98019755,
0.3713801,
-0.32736428
],
[
0.91685539,
0.76922079,
-0.0879251
],
[
-1.27474435,
-0.20896607,
-0.32157584
],
[
0.80390149,
-0.53917343,
0.32559249
],
[
-1.26331723,
-1.49885558,
0.55037441
],
[
-0.70204879,
-1.29986204,
0.37359966
],
[
-0.38258799,
0.05135471,
0.90595746
],
[
-0.12260138,
-0.04674249,
0.68718384
],
[
0.01118026,
0.66519451,
-0.63376884
],
[
-0.01505694,
-0.28696297,
-0.15100961
],
[
0.47422276,
-1.12902062,
0.69384004
],
[
0.47616259,
0.03934718,
0.52812794
],
[
0.12268186,
-0.43748976,
-0.78506262
],
[
-0.76737105,
-0.2576506,
-0.68122175
],
[
-1.61079609,
0.01893758,
0.18450007
],
[
-1.41995924,
-0.72781025,
-0.77390331
],
[
0.31748594,
-0.27416043,
0.19165546
],
[
-0.03584713,
-0.26182728,
0.2477807
],
[
0.76376213,
0.38764722,
-0.96068508
],
[
0.75439256,
0.83547034,
-1.76582614
],
[
-0.07810394,
-0.02083509,
-0.27352685
],
[
0.33192666,
-0.42748072,
0.90494613
],
[
0.22347502,
-0.12094681,
-0.24243553
],
[
-0.24144049,
-0.3375012,
0.43449013
],
[
0.21788707,
0.22444013,
0.54587654
],
[
-0.25401079,
1.48602462,
-0.52878473
],
[
1.0229875,
0.35838602,
-0.6688476
],
[
0.09157581,
-0.02673748,
0.0423519
],
[
0.07898362,
-0.15785788,
-0.40597237
],
[
-1.01918176,
-0.01153728,
-0.59915861
],
[
0.63357284,
1.36719788,
0.29294748
],
[
-0.48249573,
-0.33648773,
0.25772271
],
[
0.74098437,
-0.57561228,
0.26534197
],
[
-0.47429176,
-0.51834334,
0.12753616
],
[
0.3762184,
0.49902511,
-1.31946385
],
[
-0.03577681,
-0.9737703,
-0.45651764
],
[
-0.5960555,
-0.01026098,
-0.28511322
],
[
0.40668917,
0.18457888,
0.00525606
],
[
-0.13496292,
1.29445059,
-0.43592053
],
[
0.9152541,
-0.83513915,
-0.1340871
],
[
-0.10116099,
-0.30578759,
-0.1284195
],
[
0.67067242,
-0.91797594,
1.0268786
],
[
0.23769117,
0.41588813,
0.01752148
],
[
0.3621323,
0.35196575,
0.07735937
],
[
-0.48445725,
-0.80935593,
-0.01230729
],
[
0.38184623,
-0.56194113,
-0.2639411
],
[
-0.34157068,
0.14189066,
-0.13666555
],
[
-0.41418171,
0.22822263,
-0.30433988
],
[
-0.49473386,
-0.77418716,
0.67357726
],
[
0.07369668,
-0.1750294,
0.52865982
],
[
-1.34586456,
0.87152526,
0.23744557
],
[
-0.22297513,
0.1002126,
0.14429979
],
[
0.70709894,
-0.64108757,
0.04569359
],
[
-0.70601268,
-0.20384812,
0.25985539
],
[
-0.4758239,
-0.00010098,
0.54142077
],
[
-0.67710385,
0.56159259,
0.26150239
],
[
-0.48796065,
0.42140982,
-0.30413897
],
[
1.67134611,
0.90495104,
-0.84206967
],
[
0.14324737,
-0.44319263,
0.82552745
],
[
-0.79113096,
0.46052938,
-0.07761948
],
[
0.48702993,
0.17448694,
-0.71303085
],
[
0.14327294,
-0.41929619,
0.23630734
],
[
-0.11350189,
0.1677472,
-0.08490702
],
[
-0.24255824,
-0.1476507,
-0.46983006
],
[
-0.5185492,
-0.98570719,
0.22638629
],
[
0.70348355,
-0.36045049,
0.54183444
],
[
0.78414428,
0.10214188,
1.13962997
],
[
-0.53496007,
-0.29803855,
-0.19619615
],
[
0.75446062,
0.5940786,
0.14556697
],
[
0.414439,
-1.00414283,
-0.87814494
],
[
0.87871306,
0.06843272,
-0.52792732
],
[
-0.23119321,
0.28064929,
0.05136053
]
] |
[
[
0.021678147433369415,
-0.004218352978228654,
0.005497495903792432
],
[
-0.004218352978228654,
0.01997123666928994,
0.010181635912184695
],
[
0.005497495903792432,
0.010181635912184695,
0.020533706429677546
]
] | true
| null | null | null | null | null | 2.094101
| 0.978254
| null |
CO_9307069226247882336385196
|
9307069226247882336385196686007955558136965920911896091224880436613281408334630021899772406569948923804206071276859219792226526035457109384369604723295434
|
3109462894614870124792630515772048480310005658521938677815125943325845328364893197428737441094703371414667372738935794804723433743850643589278922991382370
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.19975052,
1.6148024,
8.92414403
],
[
1.04495668,
10.39288994,
6.20148725
],
[
1.87846802,
5.5697645,
4.07003035
],
[
2.23907302,
6.95351068,
0.98034901
],
[
10.86289614,
5.29863441,
10.31800682
],
[
9.12809363,
8.63074604,
4.94484617
],
[
7.48397499,
0.16825233,
7.77774686
],
[
5.81873819,
2.5215142,
6.14330558
],
[
9.66343248,
2.57217066,
0.28738721
],
[
9.69024896,
0.74940982,
5.35996206
],
[
1.37832906,
9.88027613,
9.57017657
],
[
5.92597805,
6.37988055,
4.6142757
],
[
4.42680301,
10.1823402,
5.98586481
],
[
6.26483666,
2.79579459,
9.90296435
],
[
5.27870063,
6.59180784,
9.49609105
],
[
10.93259044,
5.95850712,
7.16303883
],
[
7.29052687,
5.05049899,
1.15684824
],
[
3.89697814,
0.96301955,
3.02162178
],
[
8.38282295,
7.86177768,
8.15856615
],
[
10.10900889,
6.14145547,
2.29301528
],
[
2.43056011,
2.09635376,
5.87945019
],
[
4.18313609,
9.48465058,
0.26130851
],
[
0.46080378,
2.81982468,
3.29190329
],
[
9.22510642,
10.62644671,
10.91845456
],
[
2.66621693,
7.54549276,
6.99731106
],
[
3.0873999,
1.10498914,
11.09521992
],
[
3.11949199,
4.15502917,
8.66383343
],
[
3.70227334,
4.17767139,
0.72366183
],
[
7.26914903,
8.29060425,
0.34969351
],
[
7.52345689,
11.10536327,
2.31899405
],
[
3.52860367,
8.45275483,
3.69616773
],
[
8.54271736,
3.89119485,
4.86567617
],
[
0.91377623,
5.33289089,
8.8223828
],
[
7.60567646,
7.35699078,
5.0523916
],
[
5.76259833,
0.33199856,
6.42285025
],
[
10.57002759,
10.12902979,
5.36343343
],
[
3.80539254,
8.17785086,
1.78366687
],
[
0.1035751,
4.94560922,
3.40190213
],
[
10.18840808,
2.47188782,
4.32533238
],
[
3.68387981,
6.22808586,
8.26731806
],
[
9.84413293,
7.62928872,
6.64854941
],
[
8.00045218,
9.60127403,
7.17790683
],
[
1.25896397,
6.19184251,
6.1131027
],
[
8.33738352,
8.64443781,
10.08766367
],
[
9.26230247,
0.93090662,
7.29061966
],
[
1.27241951,
8.74106891,
7.74818318
],
[
3.51392148,
5.98071213,
11.07389714
],
[
2.85474961,
0.11976004,
6.26466434
],
[
9.56338699,
4.75561208,
0.56938665
],
[
1.87793927,
3.6271983,
4.76034171
],
[
2.63599728,
3.28669464,
10.47848583
],
[
4.84549926,
1.56561776,
10.3713477
],
[
8.70354838,
0.91504083,
1.19034224
],
[
5.66769329,
3.91759157,
0.91953277
],
[
8.58384601,
9.5743574,
1.18297531
],
[
10.98407555,
9.83376526,
10.44480126
],
[
2.51638327,
5.11877212,
2.09281384
],
[
2.27470276,
8.53791861,
11.01264449
],
[
6.56735516,
4.42541627,
5.65924598
],
[
10.10890851,
7.72555875,
3.55653362
],
[
8.5357132,
10.69459272,
4.10300093
],
[
1.29405137,
0.71261597,
10.25937424
],
[
3.31908016,
10.51932377,
10.07245806
],
[
9.71024403,
6.39054086,
8.96412681
],
[
9.7745585,
4.71249736,
6.20984925
],
[
8.37092227,
6.95121463,
1.38603611
],
[
6.08617598,
9.6948491,
1.29859304
],
[
6.08652946,
5.78778053,
2.81156691
],
[
5.26784171,
8.54197788,
4.73966324
],
[
2.34447433,
8.94784919,
5.41282133
],
[
10.0604152,
1.07029636,
10.2825349
],
[
6.65542361,
6.2351146,
11.03786191
],
[
4.19357933,
8.83433162,
7.3422883
],
[
0.58917462,
11.11264568,
8.0391605
],
[
5.20982137,
4.33868312,
9.30861677
],
[
1.91598345,
1.39659706,
3.64449218
],
[
1.48493153,
2.85733445,
7.81292341
],
[
0.32030782,
6.37550881,
0.59180772
],
[
3.61083718,
11.17624287,
1.24393861
],
[
5.95973864,
0.80210175,
2.69765892
],
[
4.35721385,
1.95921838,
4.83476077
],
[
6.65901372,
6.81777926,
8.20691048
],
[
7.68392424,
0.00790712,
9.66215156
],
[
3.79753255,
6.37590931,
4.76933579
],
[
0.37428509,
1.04748952,
5.89733276
],
[
1.74771356,
7.39553482,
3.05542077
],
[
8.68482868,
4.73332492,
3.06917836
],
[
10.91412396,
3.34713326,
10.08433709
],
[
3.41581742,
2.37212172,
1.5069964
],
[
7.80085212,
3.35800544,
10.97810408
],
[
11.19562875,
2.51336055,
1.46492354
],
[
3.87901626,
10.46479294,
3.92540398
],
[
7.70205526,
2.04458009,
5.24136398
],
[
5.404771,
8.41853471,
10.46022441
],
[
6.54310358,
2.13260311,
8.05400312
],
[
3.95901513,
3.09823492,
7.11361219
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5634"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6371751329764545362403141
|
637175132976454536240314160480357485587265040266326062285348010471747017463022532596179652802213273744626894798005020618620993987422695257580986271550799
| 2025-04-16T16:07:34
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.327081
|
[
[
0.24763922,
-0.80769989,
-0.36938365
],
[
-1.53187417,
-0.03543484,
0.6195011
],
[
0.80653662,
-0.02465872,
-0.835574
],
[
0.08350391,
-0.3513586,
-0.06843415
],
[
-0.21340467,
0.4134021,
0.34988737
],
[
1.58845332,
1.23304689,
-0.5439901
],
[
-1.27825684,
0.90276344,
-0.72210116
],
[
1.18191168,
-0.17902385,
-1.1675109
],
[
-0.70000665,
-0.01870418,
0.41378744
],
[
-1.17360163,
-0.00170119,
-0.71823376
],
[
0.25978311,
0.10052034,
0.35301157
],
[
0.12620074,
-0.49440032,
-0.42131625
],
[
-0.72022131,
-0.73889661,
-0.09893948
],
[
-0.35377497,
-0.26614703,
-0.3126815
],
[
0.53420473,
0.20203737,
-0.27349547
],
[
1.29693865,
1.03804598,
0.23739946
],
[
-1.09171641,
1.11607299,
-0.67448209
],
[
1.01317062,
-0.15967093,
0.69156279
],
[
1.13525889,
0.26050479,
0.91862052
],
[
-0.1514006,
-0.30390748,
-1.57838013
],
[
-0.95946071,
1.95363276,
-0.48299744
],
[
1.3266758,
-0.14347653,
1.17261471
],
[
-0.02654551,
0.84629003,
0.30557504
],
[
-0.76994668,
0.08810963,
1.36515857
],
[
0.17278898,
0.02793331,
-0.42317154
],
[
-0.30810874,
0.04334639,
-0.64047812
],
[
0.13737846,
-0.12398968,
0.7390214
],
[
-0.81558984,
-0.80473657,
0.85121928
],
[
-1.19074931,
-0.32371224,
0.56230769
],
[
1.23365147,
-0.87895438,
0.12506459
],
[
0.17921626,
-0.18179183,
-1.19653628
],
[
-0.37714012,
-0.12056935,
0.5081721
],
[
-0.66474926,
-0.20102399,
0.14373807
],
[
-0.93214237,
-0.67518111,
0.33306035
],
[
0.42309795,
0.50004566,
0.22280214
],
[
0.56813649,
0.70719751,
0.67880503
],
[
0.81477086,
0.31995322,
0.64293251
],
[
0.0183475,
-0.94692147,
0.72601388
],
[
0.484806,
0.00048359,
0.23499255
],
[
-0.11906141,
-0.48422402,
-0.24154538
],
[
-0.32985491,
-0.94909047,
-0.13275739
],
[
-0.1761203,
-0.32379726,
-0.614906
],
[
-0.83344221,
0.24522961,
0.35016997
],
[
0.32719203,
0.29205877,
-0.28545098
],
[
1.48640832,
0.27409627,
-1.51561684
],
[
0.3731283,
-0.52711163,
-0.94059479
],
[
0.02774727,
0.8717796,
-0.27171002
],
[
0.95112592,
-0.28539611,
0.47602235
],
[
0.66039559,
-0.23433387,
0.2372817
],
[
-0.12792992,
0.0986517,
-0.15715614
],
[
0.56741856,
-0.26319366,
-0.11833676
],
[
-0.07778337,
-0.2242308,
0.47747886
],
[
-0.75868424,
0.71353465,
-0.22144014
],
[
2.03095179,
-0.1962589,
-0.14012307
],
[
0.4643612,
0.59150592,
-0.52462117
],
[
0.26081432,
-0.15028463,
-0.19299725
],
[
-0.62781569,
-0.53781871,
-0.13819611
],
[
0.50945607,
-0.47275193,
0.00141948
],
[
0.20857304,
-0.33515899,
0.15788036
],
[
-0.21625255,
0.34474576,
0.96437973
],
[
-0.92118235,
-0.26523815,
-0.30378274
],
[
-0.56296512,
1.11136065,
0.31548296
],
[
-0.70281261,
-0.10399248,
-0.28276931
],
[
-0.3437925,
0.14170397,
-0.0492521
],
[
-0.24468995,
-0.21228848,
-0.13687139
],
[
-0.17785503,
0.68697134,
-0.12636988
],
[
0.39009261,
-0.02456814,
-0.69193744
],
[
-0.14870182,
0.17806991,
0.21028064
],
[
0.68702442,
-0.19473805,
0.19658525
],
[
-0.02767287,
0.2972759,
-0.40455563
],
[
0.74465538,
-0.51814904,
-0.20328943
],
[
-0.2695834,
-0.14650281,
-0.09822515
],
[
0.1565567,
-0.11865457,
-0.12331832
],
[
-0.53934277,
0.76225105,
-1.01115372
],
[
-0.46985087,
0.31030992,
-0.22201778
],
[
-1.35257107,
-0.55248258,
0.20216813
],
[
-0.33227502,
-0.22787898,
-0.30102552
],
[
0.30510896,
0.32195862,
-0.03945024
],
[
0.17796404,
-0.75055561,
-1.90015368
],
[
-0.98052218,
0.78349714,
-0.33974972
],
[
1.17779355,
-0.20725334,
0.26763618
],
[
-0.83402576,
-0.05933596,
0.50365468
],
[
-0.35552485,
-0.34660813,
0.94481428
],
[
1.09648424,
-0.14015501,
-0.00213494
],
[
-0.01754973,
-0.27227083,
-0.03341427
],
[
-1.27084788,
-0.68220196,
-0.27216975
],
[
0.80351461,
-0.26209232,
0.22669008
],
[
0.9041383,
-0.54822924,
0.03647088
],
[
0.03995855,
0.34564273,
0.41195719
],
[
-0.22191218,
0.06195292,
0.57863938
],
[
-0.63514969,
-0.05012135,
-0.29720453
],
[
-0.3782097,
-0.39796512,
0.97792044
],
[
-0.20043351,
-0.26702715,
0.29701991
],
[
-0.0434142,
0.06204997,
0.94866359
],
[
-0.03660295,
0.31678814,
0.48324398
],
[
-0.32030237,
0.57161368,
1.29640308
]
] |
[
[
0.018870991854133542,
-0.006376843468667346,
-0.00017658538161587436
],
[
-0.006376843468667346,
0.018188099989531442,
0.004563442784697012
],
[
-0.00017658538161587436,
0.004563442784697012,
0.02317755681109487
]
] | true
| null | null | null | null | null | 2.229469
| 0.975468
| null |
CO_1141322516575407658965138
|
11413225165754076589651388989925364457696143286481899797059035487633407150635339411864635555368989028362139253034235269818472419917743399457305950357698528
|
3080553082780643300715975238083438179450413882230368788505254446339227562607246937820879796063077275078220485984362361823288338696454780080724819603702207
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0768514,
1.62421295,
8.88260004
],
[
1.15090985,
10.3582768,
6.40235996
],
[
1.81186646,
5.69698834,
4.29472424
],
[
2.1317952,
7.06776682,
1.14035388
],
[
10.83692575,
5.30204483,
10.25658604
],
[
9.1364622,
8.61286756,
4.90317608
],
[
7.67070877,
0.19980094,
7.81515964
],
[
5.769381,
2.57217995,
6.24959422
],
[
9.76507362,
2.47044931,
0.29163681
],
[
9.90833648,
0.68857375,
5.47502056
],
[
1.40971906,
10.01752775,
9.75666778
],
[
5.88351739,
6.52576268,
4.69471778
],
[
4.64682573,
10.34369827,
5.84431487
],
[
6.27781908,
2.90433362,
9.92622471
],
[
5.21281453,
6.42935658,
9.53592439
],
[
10.76774944,
5.88652924,
7.10794753
],
[
7.37456404,
4.86020536,
1.22919977
],
[
4.03140031,
1.06827573,
2.85087978
],
[
8.19098045,
7.80415343,
8.03482978
],
[
10.07173251,
6.07407013,
2.27001029
],
[
2.58742794,
1.99290363,
5.78760254
],
[
4.09881534,
9.46870242,
0.17727269
],
[
0.55059908,
2.803538,
3.34518469
],
[
9.2310175,
10.51949235,
10.80559898
],
[
2.78455262,
7.63842736,
7.05289112
],
[
3.1811388,
1.21492782,
11.07094454
],
[
2.77594318,
4.18426372,
8.51165003
],
[
3.65434231,
4.36868547,
0.62453041
],
[
7.25855465,
8.09855635,
0.27445554
],
[
7.52025482,
10.90044466,
2.27803286
],
[
3.3494684,
8.57853517,
3.79278807
],
[
8.50965399,
3.75424278,
4.78315229
],
[
0.9395513,
5.31979585,
8.67140259
],
[
7.60998067,
7.4663112,
5.11256341
],
[
5.91837819,
0.29425303,
6.56528333
],
[
10.64937036,
10.06098994,
5.49017814
],
[
3.62762078,
8.26171945,
1.78101043
],
[
0.18581359,
4.94802796,
3.1591188
],
[
10.06285468,
2.30990402,
4.12476783
],
[
3.5734892,
6.19704482,
8.2129625
],
[
9.87881189,
7.68268297,
6.69468787
],
[
8.01944844,
9.63716458,
7.28342132
],
[
1.20615954,
6.32405713,
6.12220248
],
[
8.25655091,
8.5392027,
9.92649662
],
[
9.47494693,
0.95454868,
7.53315725
],
[
1.52690922,
8.81974845,
8.09638867
],
[
3.39633422,
6.12196819,
11.04187303
],
[
2.87714337,
0.06721109,
6.2939169
],
[
9.50667081,
4.68906535,
0.47206218
],
[
1.74062693,
3.77062226,
4.94182469
],
[
2.53796743,
3.45564929,
10.36065317
],
[
4.90894781,
1.64125283,
10.22760221
],
[
8.96978875,
0.56826616,
1.18855342
],
[
5.49546621,
4.0826637,
0.91127104
],
[
8.54352583,
9.3950873,
1.10832071
],
[
10.95763816,
9.7350519,
10.52615016
],
[
2.87050811,
5.35631089,
2.21194634
],
[
2.11526901,
8.71481981,
11.17390059
],
[
6.5290615,
4.39876577,
5.38422769
],
[
10.04260401,
7.60339345,
3.46462456
],
[
8.64252459,
10.56050283,
4.08672659
],
[
1.37958574,
0.76392603,
10.22229364
],
[
3.48607933,
10.69549183,
10.0844045
],
[
9.7276136,
6.19229898,
8.87066096
],
[
9.7595175,
4.63414456,
6.05091921
],
[
8.32366547,
6.7169475,
1.40938257
],
[
6.02976388,
9.59093956,
1.28598756
],
[
6.16121375,
5.98267124,
2.92476114
],
[
5.15554999,
8.57870885,
4.68114441
],
[
2.18920464,
8.90878105,
5.47163484
],
[
9.97860915,
1.06447195,
10.24433313
],
[
6.71163076,
6.10999738,
10.9463341
],
[
4.23777738,
8.98115569,
7.22022009
],
[
0.54926706,
11.06606037,
8.19010706
],
[
5.00385353,
4.34275281,
9.45021871
],
[
2.24462654,
1.70899731,
3.64330393
],
[
1.58037756,
2.66406171,
7.83063433
],
[
0.17419276,
6.34718459,
0.64720401
],
[
3.46156796,
11.21852883,
1.34547778
],
[
6.11863492,
0.74633452,
2.82261005
],
[
4.39744622,
1.90123544,
4.82574993
],
[
6.60654929,
6.71755238,
8.01221124
],
[
7.70772547,
11.27132397,
9.65965691
],
[
3.55750762,
6.61494494,
4.97593378
],
[
0.53302729,
1.05201488,
5.72634241
],
[
1.72674347,
7.48594452,
3.1693308
],
[
8.51733667,
4.57979296,
2.94954057
],
[
10.54134513,
3.38982358,
9.82083937
],
[
3.44494683,
2.40162976,
1.35133392
],
[
7.77907117,
3.03867626,
11.25397231
],
[
0.10100861,
2.56076826,
1.47239527
],
[
3.8388248,
10.57793108,
3.84164144
],
[
7.88395585,
2.01158776,
5.4641698
],
[
5.30314425,
8.29698506,
10.28972803
],
[
6.74059431,
2.27140326,
8.04982376
],
[
3.95858688,
3.17782094,
6.90723501
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5382"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6377016459610739282331713
|
6377016459610739282331713955483121815017096424322795564765780622037671528441780637309856914100732507440214150117374487132309843608502673131559874166054178
| 2025-04-16T18:47:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.991193
|
[
[
1.3449733,
-0.63909404,
-0.20014446
],
[
0.76625676,
-0.10892132,
-1.28406966
],
[
0.57607007,
0.63881626,
-1.09005525
],
[
0.24584316,
0.03953935,
2.21294029
],
[
-0.4286702,
-0.4836765,
0.96407286
],
[
0.1629308,
-0.5244981,
-0.47562187
],
[
-0.07210776,
0.18070391,
1.73893377
],
[
0.17719118,
1.0070689,
0.39424345
],
[
-0.68512002,
0.20453616,
0.52248681
],
[
0.58850405,
-0.71575733,
-0.51252795
],
[
0.1372121,
0.0649854,
-0.31178767
],
[
0.62501792,
-0.35081872,
1.20636126
],
[
-1.3949437,
-0.15553902,
-0.31091932
],
[
1.33994549,
0.4530591,
-0.5830136
],
[
0.38803339,
1.42488388,
-0.3451279
],
[
0.14255252,
1.14859776,
1.54770616
],
[
0.70847591,
0.65124044,
-0.47895388
],
[
-0.56322264,
0.61880088,
-0.08196468
],
[
-1.15621541,
-0.04993655,
-0.62970312
],
[
-1.02680195,
0.61736423,
-0.3923682
],
[
-0.21081446,
-1.30644881,
0.36870394
],
[
0.44839288,
-1.03034751,
1.02319516
],
[
0.81297705,
-1.34043156,
-0.46851061
],
[
-0.83754662,
-0.17048968,
0.12848151
],
[
-0.68833596,
0.19702112,
0.23311978
],
[
-0.53196664,
-0.25521157,
0.60504882
],
[
0.44505715,
-0.60459606,
-0.08464586
],
[
-0.90017606,
-1.43964428,
0.60407497
],
[
-0.70103574,
-2.50118263,
-0.15340166
],
[
0.22718363,
-0.16131579,
1.0093435
],
[
-0.21367641,
0.13589131,
-1.02542027
],
[
-1.43237268,
0.34418603,
1.09935646
],
[
0.07267213,
-0.47041286,
0.24975874
],
[
0.08794335,
0.26087087,
0.29672874
],
[
0.17295684,
0.73513728,
0.12445449
],
[
-0.00305599,
-0.42800604,
0.35245885
],
[
-0.62078338,
-0.31662874,
0.32224738
],
[
-0.30774859,
0.27310607,
0.38633991
],
[
-0.43200798,
0.08047322,
-0.30018837
],
[
0.06918872,
-0.0570955,
0.02038931
],
[
-0.54813051,
0.10852338,
0.92609665
],
[
0.73051913,
-1.15588001,
-0.12617821
],
[
-0.07700038,
-0.4050649,
-0.22495675
],
[
0.63151646,
0.38890643,
-0.56557393
],
[
-0.41976721,
0.39445448,
0.53563004
],
[
0.28850219,
-0.72232684,
-0.5615324
],
[
0.67542606,
-0.57145804,
-0.86946382
],
[
0.22092082,
-0.78582995,
-0.33225757
],
[
0.3453096,
-0.05274949,
-0.48134081
],
[
0.36265245,
2.02552561,
0.6020758
],
[
0.04146351,
0.17193431,
0.94872447
],
[
0.42909566,
-0.19554726,
-0.42865033
],
[
0.48703423,
-0.3022738,
0.35308972
],
[
-0.25309781,
-0.51013493,
-0.35628499
],
[
0.84937746,
1.33537811,
0.20387635
],
[
-0.06521242,
-0.14831561,
0.06234892
],
[
-0.08906346,
0.22608118,
0.53521927
],
[
-0.16408075,
1.80119668,
-0.81197253
],
[
0.68083665,
0.02180316,
-0.42524677
],
[
-0.06604519,
0.07917955,
0.06594621
],
[
0.22647101,
-0.16733362,
-0.31790282
],
[
-0.84609727,
0.65215481,
-0.32224165
],
[
0.27691232,
0.33727463,
0.00599489
],
[
-0.03721824,
-0.05459714,
-0.92306149
],
[
-0.32110366,
-1.08771409,
-0.63954131
],
[
0.7411039,
-0.14935427,
0.36049935
],
[
0.38795869,
0.24520242,
-0.09529162
],
[
-0.56277352,
0.27206935,
-0.52296417
],
[
0.00422299,
-0.05504199,
0.23738624
],
[
-0.42322993,
-0.20137726,
-0.24931224
],
[
0.3824549,
0.16644327,
0.41267132
],
[
-0.09420265,
0.27066753,
0.80532106
],
[
0.93584336,
0.42240364,
0.57083142
],
[
-0.62084943,
-0.20720488,
-0.48016523
],
[
-0.41786074,
-1.40061882,
0.1416794
],
[
-0.56695241,
0.42558632,
0.58422816
],
[
-0.50321981,
0.4014344,
0.11298164
],
[
-1.05316921,
-0.31468438,
-0.82376059
],
[
-0.46368482,
-0.49086067,
-0.76315281
],
[
0.91761284,
0.29704793,
0.10742809
],
[
-0.31068348,
0.12855799,
0.09579927
],
[
0.59563521,
0.7176511,
-0.41243585
],
[
0.67071391,
0.29799395,
-0.9555385
],
[
-0.06505795,
-0.07900612,
-0.2627082
],
[
0.06524972,
0.68210042,
-0.13180397
],
[
0.20252233,
-0.47318152,
-0.30819234
],
[
0.29235303,
0.0165974,
0.00389924
],
[
-0.48799678,
1.28117632,
0.67667448
],
[
-0.29410408,
0.37355794,
-0.8744317
],
[
0.3405504,
-0.17471541,
-0.20724627
],
[
-0.95783595,
-0.33471937,
-1.29002448
],
[
0.12962313,
-0.39078146,
0.28935361
],
[
1.30061514,
0.02644726,
-0.69302103
],
[
-0.11530226,
0.93440841,
0.09130047
],
[
-0.57882578,
0.04539131,
0.17802049
],
[
-0.17835691,
-0.19511244,
-0.08837553
]
] |
[
[
0.014597887234380996,
-0.008529412402220968,
0.0042569048826804606
],
[
-0.008529412402220968,
0.013528819687293242,
0.0022284694606373827
],
[
0.0042569048826804606,
0.0022284694606373827,
0.02034419172445835
]
] | true
| null | null | null | null | null | 2.602095
| 0.986788
| null |
CO_8236213336952122305924374
|
8236213336952122305924374946171765847026178391469487130413795955421645354066870771906893333010504991901836935401629198495077728583404370670476490015838423
|
7235717161783709574662208911302135998773172185686332403557002172309323367695824216535681291725489572496395001149115511946523105292641682138188974376859778
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07884926,
1.6139102,
8.91276565
],
[
1.01456142,
10.42950852,
6.505304
],
[
1.96353947,
5.60295329,
4.175922
],
[
2.32636597,
7.02594684,
1.02710018
],
[
11.05695527,
5.39736476,
10.23196499
],
[
9.13103172,
8.64102795,
4.85632963
],
[
7.50506438,
0.117931,
7.77929719
],
[
5.82091074,
2.50301021,
6.15637286
],
[
9.76407119,
2.57763355,
0.1976711
],
[
9.65557408,
0.64439881,
5.33565145
],
[
1.35304706,
9.93976295,
9.83788174
],
[
5.89906448,
6.50645146,
4.55156403
],
[
4.52800989,
10.23242214,
5.93106525
],
[
6.23581148,
2.75613459,
10.01731532
],
[
5.29661435,
6.32456118,
9.57350315
],
[
10.88682733,
5.95980685,
6.96083557
],
[
7.35018693,
5.00384696,
1.25350358
],
[
3.91956303,
0.95960301,
2.95512841
],
[
8.3901236,
7.78891179,
8.26890737
],
[
10.22400576,
6.05586003,
2.19193325
],
[
2.54286043,
2.08208589,
5.85354642
],
[
4.16526168,
9.57290291,
0.15307357
],
[
0.45312631,
2.82248192,
3.46601481
],
[
9.08470507,
10.65802693,
10.80433936
],
[
2.78433475,
7.56663834,
7.01649834
],
[
3.09557973,
1.26444657,
11.10731829
],
[
2.8051426,
4.16993773,
8.4878838
],
[
3.81859169,
4.26944144,
0.67583129
],
[
7.20066835,
8.23338424,
0.36022047
],
[
7.38422452,
11.04507079,
2.1463215
],
[
3.36628055,
8.52499658,
3.79977172
],
[
8.53440826,
3.82229453,
4.77116721
],
[
0.9487271,
5.36980744,
8.53840873
],
[
7.61235523,
7.34929042,
4.9807894
],
[
5.89588688,
0.14684628,
6.53361938
],
[
10.56559501,
10.09088976,
5.43953052
],
[
3.7956532,
8.34391738,
1.797758
],
[
0.25922965,
4.8670722,
3.16636846
],
[
10.07462302,
2.45926036,
4.45334044
],
[
3.59063251,
6.09384779,
8.17359231
],
[
9.89666172,
7.62882444,
6.55534051
],
[
7.85110627,
9.54515865,
7.35176242
],
[
1.21708723,
6.40508177,
5.95440333
],
[
8.2553604,
8.61499729,
10.06414013
],
[
9.37561634,
0.69542383,
7.24133283
],
[
1.51087756,
8.80217484,
8.10182187
],
[
3.44786793,
6.03934471,
11.07571836
],
[
2.89615232,
0.15628074,
6.55216756
],
[
9.75771735,
4.74097226,
0.48051969
],
[
1.74053878,
3.6459044,
4.86332892
],
[
2.79231812,
3.276905,
10.25250638
],
[
4.97097495,
1.5228248,
10.65970699
],
[
8.589153,
0.8413097,
0.95789769
],
[
5.64565323,
4.02660463,
1.11339397
],
[
8.47679863,
9.53995963,
1.12210333
],
[
10.86493082,
9.85408209,
10.56418222
],
[
2.88576856,
5.19156131,
2.18857359
],
[
2.26582583,
8.46232558,
11.0380152
],
[
6.43554206,
4.37532685,
5.40729874
],
[
10.07416859,
7.54310958,
3.52923405
],
[
8.37579115,
10.64972327,
4.05817816
],
[
1.23667999,
0.8185373,
10.41138838
],
[
3.28034137,
10.68427671,
10.05740731
],
[
9.88745521,
6.37900704,
9.00490878
],
[
9.63510147,
4.80956669,
6.10656113
],
[
8.36278607,
6.86451671,
1.38235661
],
[
6.00423942,
9.76770446,
1.16951195
],
[
6.29788043,
5.9055758,
2.8303291
],
[
5.22505316,
8.54136144,
4.56036856
],
[
2.34300296,
9.05545353,
5.54310573
],
[
9.75360279,
1.15440694,
9.99260817
],
[
6.7774345,
6.05738363,
10.93056699
],
[
4.31170735,
8.71590088,
7.1709353
],
[
0.61448166,
11.11743264,
8.29360783
],
[
5.11481402,
4.34476131,
9.56880569
],
[
2.02565,
1.48135298,
3.6825265
],
[
1.57675822,
2.62167933,
7.73858366
],
[
0.4284314,
6.39623203,
0.66556989
],
[
3.51186188,
11.20480999,
1.28153708
],
[
5.8656815,
0.8196979,
2.61076387
],
[
4.42589415,
1.86992475,
4.8595811
],
[
6.77354178,
6.67279057,
8.2756207
],
[
7.37880447,
11.12749237,
9.74263364
],
[
3.68695794,
6.54325607,
4.95304457
],
[
0.42457674,
0.91530424,
5.78771901
],
[
1.72173513,
7.39024018,
3.15928523
],
[
8.71590971,
4.59142966,
2.94548515
],
[
11.03493198,
3.33561859,
9.95207138
],
[
3.35860307,
2.40855291,
1.51089104
],
[
7.78867194,
3.23011396,
11.2427104
],
[
11.16080896,
2.47536962,
1.67575063
],
[
3.74955031,
10.53754112,
3.97380382
],
[
7.66038902,
2.0337615,
5.4377307
],
[
5.30930514,
8.11785794,
10.55995981
],
[
6.7308203,
2.19083689,
8.11093026
],
[
3.97095976,
3.25492046,
7.03563927
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5771"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6384189126875365083100487
|
6384189126875365083100487886329504094329817560774084203690977202302668865343705449087819754206266255780591015453090950942658053221924848518366831051154765
| 2025-04-16T17:45:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.443637
|
[
[
-0.02700238,
-1.18337786,
-0.59773465
],
[
0.51749387,
0.261338,
-0.03065481
],
[
0.21527129,
-0.36737111,
0.82868815
],
[
-1.09140349,
-0.06737121,
-1.48883418
],
[
-0.5001622,
0.02574834,
0.5160573
],
[
0.19083847,
0.20900827,
0.01650403
],
[
0.21385064,
-0.0335851,
0.05856684
],
[
0.38871297,
-1.23051135,
-0.2110937
],
[
0.52183498,
-0.69366239,
-0.24323562
],
[
-0.31121377,
-0.21314412,
0.05220839
],
[
0.52212241,
1.45943548,
-0.48184172
],
[
0.48101341,
0.26963508,
-0.3795242
],
[
-1.0544215,
-0.76314587,
2.1545591
],
[
0.00264074,
-0.57407164,
0.85477352
],
[
0.46312754,
-0.90157953,
-0.36089019
],
[
0.75063239,
1.29544387,
0.42691007
],
[
0.06894496,
0.60037284,
0.47727543
],
[
-0.09281962,
0.52553281,
0.12672344
],
[
0.05118113,
-0.01781958,
-0.19280194
],
[
-0.41689344,
-0.93437707,
0.20563366
],
[
-1.00904285,
-1.54834259,
-1.17089346
],
[
-0.09887428,
1.14004997,
0.35333761
],
[
0.84559484,
-0.41134722,
0.19720344
],
[
1.32684601,
0.38036785,
-0.12707074
],
[
-0.44698276,
1.18448914,
0.04706615
],
[
-0.32267899,
-1.48006202,
0.87999828
],
[
0.00914726,
0.68494401,
-0.38752563
],
[
0.2479153,
0.41493053,
1.31223873
],
[
-0.32432963,
-0.51550845,
0.48912426
],
[
-0.193584,
-0.88973937,
1.38237378
],
[
0.44814642,
0.79890067,
0.66580445
],
[
-1.57452415,
-0.66227528,
-1.21205583
],
[
0.37728204,
-0.26844478,
0.18170423
],
[
-0.40208368,
-0.44751115,
0.56594479
],
[
-0.57502023,
0.01467253,
-0.48817581
],
[
1.29407898,
0.52806932,
0.33802123
],
[
-0.59766333,
-0.10814956,
1.05539759
],
[
0.27507488,
-0.47591649,
0.0054899
],
[
-0.08404962,
-0.67809958,
0.33964692
],
[
-0.51660971,
-0.09965912,
0.36767104
],
[
-0.10401751,
0.29041795,
-0.7919644
],
[
-0.0078267,
0.34097987,
0.23160007
],
[
0.26329777,
-0.57952068,
-0.62350235
],
[
-0.32590702,
0.13005405,
0.24701324
],
[
-0.48556038,
-0.65862748,
1.47880917
],
[
0.6290363,
-0.65991046,
0.13436211
],
[
0.2780431,
-0.25485868,
-0.32696736
],
[
0.69214727,
-0.3294079,
-1.49273577
],
[
-0.37486596,
-0.38038131,
-0.1258332
],
[
0.18128599,
1.12478033,
-0.01472835
],
[
0.35785169,
-0.59253213,
-0.59590226
],
[
0.51191119,
0.65231617,
-1.14229504
],
[
0.30686308,
1.55020678,
-0.18317601
],
[
0.6608635,
0.40559113,
0.31004894
],
[
-0.58403733,
-0.53491345,
0.15604974
],
[
-0.17969658,
0.12135701,
-0.35571622
],
[
-0.02298052,
-0.75729437,
0.37128163
],
[
0.26889827,
-0.37224319,
0.2372831
],
[
0.60610122,
1.20669406,
-0.11485806
],
[
-0.01783283,
0.81580706,
0.60885346
],
[
-0.31378165,
0.17548362,
-0.74510496
],
[
0.6499533,
0.26317819,
0.6127897
],
[
-0.82271963,
-0.91773438,
-0.42321462
],
[
0.56996913,
-0.29165178,
0.59087499
],
[
0.22629367,
0.06560746,
0.74480396
],
[
-1.16951878,
0.30092036,
-0.85157975
],
[
0.88253032,
-0.20778179,
0.17033271
],
[
0.2289458,
-0.21244028,
-0.43932157
],
[
-0.71013917,
-0.51515578,
-0.30145601
],
[
0.05354302,
-0.40206874,
-0.05202405
],
[
-0.09917583,
0.3909917,
-0.93649066
],
[
0.14194722,
0.30808138,
0.37808718
],
[
-0.20499772,
0.75714986,
-0.16599602
],
[
-0.06505754,
0.32066032,
0.39471313
],
[
-0.61718764,
-0.04896371,
0.20906165
],
[
-0.34245955,
0.11978227,
0.80072144
],
[
0.05615787,
0.86674235,
1.11620147
],
[
0.74384644,
0.65529498,
-0.86503152
],
[
-0.04645051,
-0.20707365,
-0.49025444
],
[
-0.95807304,
0.26429142,
0.0528289
],
[
0.97374699,
-0.27019406,
-0.21341563
],
[
-0.72684857,
-0.07904867,
0.13832725
],
[
-0.1416541,
0.54574844,
-0.43734967
],
[
-1.09198377,
-0.24197995,
0.36242474
],
[
0.28899196,
0.12203212,
-0.7459725
],
[
0.51848857,
0.09085685,
-0.44220492
],
[
-0.67254215,
0.55605448,
-1.01197124
],
[
-0.3682762,
-0.02234465,
-0.38889177
],
[
0.18508117,
1.13554667,
-0.28254783
],
[
0.87101501,
0.07358258,
0.13812542
],
[
-0.76264352,
-0.07057815,
-0.3738194
],
[
-0.06031585,
-0.40573954,
-0.825393
],
[
-0.12458112,
-0.11500284,
-0.53233348
],
[
0.29467313,
-0.43468783,
-0.77445055
],
[
0.178725,
-0.06161691,
-0.42032102
],
[
0.18056964,
0.57638323,
1.51870358
]
] |
[
[
0.05763839591161259,
-0.0004937088144533235,
-0.005465343674549267
],
[
-0.0004937088144533235,
0.04435321827035363,
0.0030056153531909033
],
[
-0.005465343674549267,
0.0030056153531909033,
0.03365767971515766
]
] | true
| null | null | null | null | null | 2.517205
| 0.975892
| null |
CO_1188530838889212336136176
|
11885308388892123361361760703082104253878423263429362402699879455513871664187839081961580988410201975014886840655087107681597657784791493753146168074360455
|
3582692829678618489140264780145249168064016074301688615506738010384970333281614118963131410246556435505571125685246717674220614418575940029061416407226115
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25418904,
1.5001095,
8.40638354
],
[
1.01945488,
10.2684466,
6.44388685
],
[
1.96194642,
5.7061135,
3.93617634
],
[
2.31090849,
7.12856278,
0.95684019
],
[
11.21189107,
5.1020156,
10.19391764
],
[
9.2225916,
8.47472532,
4.71557038
],
[
7.60426356,
0.37632215,
8.4147341
],
[
5.87363405,
2.70818238,
6.44180209
],
[
9.55666778,
2.41461989,
0.05268445
],
[
9.71203954,
0.66916034,
5.4061438
],
[
1.30429509,
9.63726711,
9.75715789
],
[
5.8183301,
6.50875612,
4.34531045
],
[
4.57519294,
10.80657604,
5.98071043
],
[
5.75588354,
2.48468081,
10.26623451
],
[
5.17988236,
6.54014962,
9.73353793
],
[
10.88825757,
5.98356174,
6.94398932
],
[
7.14677152,
4.68498445,
1.24820815
],
[
4.13539925,
1.2012569,
3.00952057
],
[
8.48111666,
7.81730602,
8.4268335
],
[
10.17722196,
5.8490214,
2.11912083
],
[
2.57780258,
2.20572551,
5.99480644
],
[
4.66613321,
10.07309795,
0.01629461
],
[
0.79304524,
2.67920411,
3.15361207
],
[
9.37963957,
10.28713923,
11.17798184
],
[
3.08205791,
7.53107092,
6.61974471
],
[
2.17744763,
1.23617299,
0.18939826
],
[
2.77812684,
4.27821651,
8.54458005
],
[
3.48479535,
4.16804546,
0.42874024
],
[
7.33090007,
8.03749857,
0.57692986
],
[
7.57340152,
11.09160183,
2.35635937
],
[
3.42053833,
8.99507994,
3.26895018
],
[
8.76183178,
3.67574746,
4.82728871
],
[
0.90571015,
5.25169347,
8.30498961
],
[
7.49717698,
7.58493761,
4.60458553
],
[
6.1571188,
0.40199604,
6.93838244
],
[
10.46974191,
9.97072979,
5.53165268
],
[
3.53514841,
8.75724547,
1.16769515
],
[
0.28927516,
4.78982845,
3.1675081
],
[
10.36891661,
2.25562731,
4.17055032
],
[
3.72362445,
6.26021737,
8.09239636
],
[
9.5635805,
7.55991743,
6.64538087
],
[
8.0302046,
9.80995462,
8.15424721
],
[
1.21158957,
6.59317849,
5.86308522
],
[
8.58655286,
8.47287895,
10.4068961
],
[
9.35396828,
1.13738146,
7.35684723
],
[
1.74315557,
8.81587034,
7.73014337
],
[
3.78679632,
6.22703527,
11.25183261
],
[
2.86985281,
0.20979315,
6.89599191
],
[
9.81878884,
4.41346054,
0.42320881
],
[
1.98321448,
3.66778471,
4.69334011
],
[
1.83161093,
4.38609695,
10.49874432
],
[
3.64627012,
2.20559329,
10.71916798
],
[
9.00137498,
0.5125012,
1.22595419
],
[
5.37032259,
3.61897791,
0.74758123
],
[
8.63987098,
9.36613464,
1.47731241
],
[
11.24544535,
9.89141443,
11.21720418
],
[
2.76586781,
5.37286778,
2.03022317
],
[
1.66132845,
7.89384949,
10.49514616
],
[
6.69125898,
4.15628936,
5.43050698
],
[
10.19567021,
7.25158414,
3.52921807
],
[
8.48778671,
10.57596472,
4.17569631
],
[
0.82520882,
0.96538562,
10.05629351
],
[
2.94293113,
10.76637199,
10.44839205
],
[
9.93268176,
6.28905176,
8.85990061
],
[
10.01891392,
4.60543763,
5.94357704
],
[
8.35363213,
6.55023848,
1.55758806
],
[
6.1894939,
9.8900942,
1.32475286
],
[
6.04625869,
5.43349923,
2.77178682
],
[
5.14246731,
8.17201728,
3.50856657
],
[
2.37816388,
9.32152532,
5.11302509
],
[
9.08970967,
0.68062879,
10.06175401
],
[
6.61597061,
5.99133665,
11.10640411
],
[
4.61023298,
8.82725405,
6.5866035
],
[
0.13218527,
10.62609414,
8.27544373
],
[
4.62915106,
4.32457658,
9.61818044
],
[
2.12279931,
1.2623463,
3.89006008
],
[
1.61460153,
2.65435489,
7.75000951
],
[
0.22699968,
6.1883572,
0.70839106
],
[
3.57734453,
0.04596263,
1.49484206
],
[
6.20869715,
1.12901289,
2.66234075
],
[
4.46043002,
1.73164678,
5.17432895
],
[
6.82476687,
6.8907027,
8.47683692
],
[
6.05854683,
0.37876026,
10.22088571
],
[
3.85681997,
6.35526925,
4.98860883
],
[
0.32399695,
0.94829363,
6.31623056
],
[
1.91141912,
7.57483437,
3.01091184
],
[
8.78080255,
4.25757679,
2.93885091
],
[
10.59837831,
3.1180801,
9.72170059
],
[
2.86458275,
2.53968975,
1.82479405
],
[
7.56898594,
2.93154278,
11.25083992
],
[
0.38026086,
2.07499801,
1.26466262
],
[
4.36763624,
10.74270626,
4.0296917
],
[
8.01753193,
1.94538466,
5.46487223
],
[
5.49942272,
8.38580228,
10.65597639
],
[
6.52922896,
2.52681394,
8.41565134
],
[
3.95479544,
3.43244093,
6.88241434
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_970"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6376529587407143841642960
|
6376529587407143841642960753771049629797107277601357695564595689336417687848254250845188008194769137178472713824305888000975767069171332161852638983354579
| 2025-04-16T18:06:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.629101
|
[
[
-0.06989693,
0.03817895,
-0.93553698
],
[
-0.91584182,
-0.59183585,
-1.11753515
],
[
0.00674244,
-0.54824929,
-0.10599114
],
[
-1.18089995,
1.41580467,
2.22029712
],
[
-0.00894058,
-0.84410832,
0.61698534
],
[
-1.05288248,
-0.31685334,
-0.75998176
],
[
-0.18767753,
-1.15437904,
1.9043315
],
[
0.2614997,
0.10242912,
-1.28065205
],
[
0.1606555,
-1.16549923,
-0.18353155
],
[
-1.27845063,
0.38030113,
0.73828468
],
[
-0.99475326,
-0.04201715,
0.88434096
],
[
0.63025741,
-0.39340013,
1.13561507
],
[
0.30092131,
-0.18363276,
-0.5832448
],
[
0.12678913,
0.35072149,
-0.52279466
],
[
-0.30896919,
-0.57302722,
0.26998539
],
[
-0.15582825,
0.10283244,
-0.70749941
],
[
1.50331318,
0.20454603,
1.2311846
],
[
-0.15403893,
0.78952121,
-0.62920548
],
[
1.98101241,
0.76740416,
-1.2331859
],
[
-1.27499596,
-0.3431688,
0.10051058
],
[
0.50366715,
-0.5453595,
0.51489174
],
[
-0.02336498,
-0.15452736,
0.64138014
],
[
-1.3336678,
0.78595588,
0.05434945
],
[
-0.79310791,
0.21974242,
-1.23152513
],
[
0.10855535,
0.84220751,
0.66900299
],
[
-0.46876196,
0.30355291,
-0.81191391
],
[
-0.94273517,
-0.6196178,
0.36288682
],
[
0.10012684,
-0.95963315,
0.81363754
],
[
-0.26356601,
-0.04976701,
1.74125083
],
[
-0.47813795,
0.27074137,
0.87824211
],
[
0.89640401,
-0.24024773,
-0.41623269
],
[
0.19987431,
-0.16640779,
-0.0220666
],
[
-0.06444625,
-0.14139547,
-0.81118142
],
[
0.13771063,
-0.18219721,
0.2618028
],
[
-1.21825621,
0.47065919,
-0.66131428
],
[
1.0771003,
1.19646965,
0.76111858
],
[
0.04951233,
0.06586191,
-0.42341293
],
[
0.44737423,
-0.64581349,
-0.06776661
],
[
0.25100944,
0.25425884,
0.54895363
],
[
0.02083655,
0.87614695,
-0.4336492
],
[
-0.09609341,
-0.36085315,
0.42891726
],
[
0.42822864,
0.18069071,
0.10065455
],
[
-0.32371892,
-0.10945068,
0.91673701
],
[
0.60028412,
-0.22436898,
0.20510629
],
[
1.01034238,
0.06413259,
-1.29636288
],
[
0.10802482,
-0.17394401,
-0.82415258
],
[
0.06079941,
0.88222687,
-0.8809242
],
[
1.22704519,
0.53166332,
0.03139958
],
[
0.20098084,
0.95722943,
-0.47359393
],
[
-0.18810729,
-0.57827172,
-0.53380973
],
[
-0.79922716,
-0.04188248,
-0.65989517
],
[
-0.23047454,
-0.79042895,
0.37402745
],
[
0.41309029,
0.68707167,
-0.05945753
],
[
0.10377755,
-0.48311472,
-0.18332524
],
[
-0.32721051,
-0.13945479,
0.51758402
],
[
0.8399119,
0.67870253,
-0.13941936
],
[
-0.45234886,
-0.07241186,
0.19055019
],
[
0.5328391,
-0.01169493,
-0.15269721
],
[
-0.14558659,
-0.03569886,
-0.09869667
],
[
0.37188857,
0.04841908,
0.18248987
],
[
-0.17995034,
0.62852279,
-1.04903667
],
[
1.12788138,
-0.20216941,
0.9654638
],
[
-0.14975806,
-0.19633662,
0.26048914
],
[
-0.99886499,
0.24004227,
-0.34981833
],
[
-0.00903077,
0.45007044,
-0.08371104
],
[
0.32804416,
0.07765702,
-0.99057709
],
[
-0.62287549,
-1.34891239,
-1.19596343
],
[
-0.33238966,
-0.63324297,
-0.92176244
],
[
-1.24925842,
0.60763443,
-0.70416509
],
[
-0.08752739,
-0.28761377,
0.14328093
],
[
0.41341647,
1.35331246,
-0.27616506
],
[
0.3711169,
0.91019224,
-0.34141822
],
[
0.07234426,
-0.27627524,
-0.06730671
],
[
-0.2270452,
-0.13525699,
-0.36283997
],
[
0.0913677,
-0.09701366,
-0.05861078
],
[
0.5073709,
-0.15092528,
0.37892324
],
[
0.29146662,
0.35998563,
0.2123561
],
[
1.31083848,
0.29210379,
0.05043324
],
[
-0.36398907,
-0.25196609,
-0.00518781
],
[
0.99848983,
-0.97154046,
-0.3267443
],
[
-0.458212,
0.15736091,
0.66502872
],
[
-0.69905614,
-0.78144522,
0.74320744
],
[
0.49532461,
0.02550544,
-0.48607514
],
[
0.03113239,
0.72407639,
0.29161525
],
[
0.52427191,
-0.27068756,
0.39706444
],
[
0.44797923,
1.04136746,
0.27232608
],
[
-0.54287688,
0.28358069,
0.32060084
],
[
-0.42565653,
0.1414794,
0.4686288
],
[
-0.19853738,
-0.86410198,
0.41201029
],
[
-0.59071856,
0.07945091,
-0.16138324
],
[
0.64921579,
-0.02436313,
0.28081927
],
[
0.18531152,
-1.2404962,
0.02139502
],
[
-0.20608507,
0.03519517,
-0.05209125
],
[
0.51522372,
-0.12198267,
0.86636137
],
[
0.05618815,
0.30940008,
0.26141035
],
[
0.04794396,
-0.40076237,
-0.40205037
]
] |
[
[
0.013767884404021383,
-0.004917956764383214,
0.006979798590754721
],
[
-0.004917956764383214,
0.018682290517417592,
0.008029089697724293
],
[
0.006979798590754721,
0.008029089697724293,
0.024345093139933553
]
] | true
| null | null | null | null | null | 2.885957
| 0.984559
| null |
CO_7675597471910882194233047
|
767559747191088219423304752475969281633245511094902774096544282205392605168489867480805380007066985642455494487692342512908274509792111340628940856499507
|
9413947623757462876640609298319178350282590952176584120675124470722500880809857456532816700779280002218494332391615354914355004835287089843043107438112739
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14582311,
1.62777032,
9.03255039
],
[
1.10221385,
10.40627433,
6.53027195
],
[
1.83097772,
5.71559407,
4.05658772
],
[
2.28241218,
6.95192454,
0.86312282
],
[
10.87386564,
5.36565663,
10.27466392
],
[
9.22201459,
8.55294636,
4.99685855
],
[
7.62088276,
0.22999975,
7.71589204
],
[
5.84102455,
2.66453358,
6.24568972
],
[
9.66384703,
2.55124974,
0.28754865
],
[
9.89069569,
0.51441725,
5.27059218
],
[
1.41162843,
9.94781419,
9.72669228
],
[
5.87382439,
6.60449592,
4.51997611
],
[
4.45007742,
10.20993004,
6.08897914
],
[
6.28308856,
2.88566161,
9.95186269
],
[
5.22267906,
6.53893566,
9.36206019
],
[
10.86328633,
5.83453792,
7.15629616
],
[
7.26239956,
5.05357655,
1.20127231
],
[
4.07718643,
1.00250655,
3.07015927
],
[
8.17583182,
7.81348978,
8.16354186
],
[
10.18249338,
6.12013325,
2.15682898
],
[
2.42455216,
2.16766807,
5.83047662
],
[
4.1948701,
9.5554358,
0.22617013
],
[
0.5022543,
2.76690276,
3.33126815
],
[
9.20885316,
10.52582489,
10.87373229
],
[
2.67853204,
7.46197969,
6.90828096
],
[
3.20872999,
1.21476694,
11.17436726
],
[
2.9924168,
4.1373391,
8.60222129
],
[
3.73278008,
4.23756858,
0.70219969
],
[
7.19141924,
8.15927085,
0.2513138
],
[
7.51201767,
10.94094757,
2.301939
],
[
3.27561649,
8.58810954,
3.75238429
],
[
8.51684055,
3.78713111,
4.79916332
],
[
0.97552919,
5.35204112,
8.81094335
],
[
7.53731962,
7.47653658,
4.97811359
],
[
5.94044396,
0.01933479,
6.66182379
],
[
10.70039209,
9.89758723,
5.46240703
],
[
3.74556559,
8.2153979,
1.79922869
],
[
0.07834385,
4.88467934,
3.22630485
],
[
10.00970356,
2.19623791,
4.06795251
],
[
3.54766099,
6.03686649,
8.12527789
],
[
9.77617375,
7.4688352,
6.68869828
],
[
7.96958777,
9.51788774,
7.22952573
],
[
1.10101337,
6.41539472,
5.91073482
],
[
8.12457648,
8.66933597,
9.94996374
],
[
9.41791442,
0.85115134,
7.24369119
],
[
1.51709069,
8.71677223,
8.08329046
],
[
3.4391222,
5.93087718,
10.96706876
],
[
2.80737396,
0.08384196,
6.53504929
],
[
9.6988303,
4.63620926,
0.58238867
],
[
1.77243974,
3.8654574,
4.99051967
],
[
2.8830105,
3.25685102,
10.43737531
],
[
4.98734479,
1.643181,
10.44492544
],
[
8.63719754,
0.70101643,
1.13007979
],
[
5.60660446,
4.0501369,
0.97016272
],
[
8.57440271,
9.4688437,
1.10853574
],
[
10.88239917,
9.55170577,
10.44037005
],
[
2.79649759,
5.23137562,
2.14628173
],
[
2.20817428,
8.64812943,
11.12361461
],
[
6.57574764,
4.46352129,
5.4147222
],
[
9.98178324,
7.51568765,
3.53511488
],
[
8.5364554,
10.46314369,
4.22023323
],
[
1.31421751,
0.84857273,
10.3442907
],
[
3.38752062,
10.71051787,
10.08306897
],
[
9.78775607,
6.24173842,
8.93210259
],
[
9.81593425,
4.46658616,
6.19469212
],
[
8.32106024,
6.850597,
1.39333664
],
[
6.11719199,
9.82556164,
1.27864997
],
[
6.1919353,
6.18980013,
2.72597136
],
[
5.12033254,
8.53873457,
4.76102273
],
[
2.24411343,
8.97404028,
5.46905114
],
[
10.01574017,
0.95368582,
10.32107724
],
[
6.58201447,
6.13459372,
10.89966598
],
[
4.1537444,
8.74020435,
7.3518978
],
[
0.4908076,
11.09682203,
8.25682792
],
[
5.08785717,
4.40345145,
9.38486363
],
[
2.04559035,
1.60792049,
3.70428366
],
[
1.53201193,
2.63443085,
7.76945521
],
[
0.19127137,
6.45835661,
0.55217219
],
[
3.69042399,
11.21610408,
1.3189442
],
[
6.022584,
0.92572109,
2.81733218
],
[
4.43782134,
1.96181194,
4.90782176
],
[
6.50822193,
6.92447508,
7.89574526
],
[
7.63721374,
11.24002949,
9.65226075
],
[
3.60047336,
6.50621988,
4.77438854
],
[
0.48258756,
0.95167006,
5.66035389
],
[
1.57817317,
7.35021548,
2.9200477
],
[
8.61881365,
4.54272958,
2.91652988
],
[
10.80702197,
3.35395014,
9.92664197
],
[
3.43377113,
2.42153907,
1.52882233
],
[
7.79780537,
3.24348894,
11.20244812
],
[
11.18374144,
2.42035026,
1.53691253
],
[
3.69817861,
10.61665594,
4.04939459
],
[
7.69016614,
2.07780615,
5.44865545
],
[
5.24635918,
8.32906706,
10.31332907
],
[
6.69397762,
2.22388814,
8.07019169
],
[
3.96797715,
3.26272947,
7.09032373
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4781"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6376743481556684046051768
|
6376743481556684046051768329274645458885650522726344432329860545694746394453769596172577406497516537543949693411208632556258316690657556912521080631559365
| 2025-04-16T17:52:39
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.945805
|
[
[
-0.75191466,
-0.10729282,
-0.49287294
],
[
0.59820878,
-0.17860671,
-1.93381858
],
[
-0.44238389,
-0.12770818,
-0.47417988
],
[
0.07596662,
-0.46127172,
-0.00712836
],
[
0.11248376,
-1.03483324,
0.4318205
],
[
0.07968175,
0.05946397,
1.29219788
],
[
0.0527254,
0.85286622,
-1.39452672
],
[
-0.30554527,
-0.20556011,
0.5846808
],
[
1.01658429,
0.65704452,
-0.06868688
],
[
0.42678319,
0.27540012,
0.30551331
],
[
0.53338957,
0.52922142,
0.15515859
],
[
-0.66928879,
0.72420177,
-0.07541156
],
[
-0.15808723,
-0.38168358,
0.51586118
],
[
0.33970691,
0.72886104,
-1.4064099
],
[
-1.18882845,
-0.50540926,
0.59667765
],
[
-0.70730094,
0.95909146,
0.35305476
],
[
1.12908092,
1.29827635,
0.42049452
],
[
0.10902508,
-1.20879501,
0.57536292
],
[
1.40175643,
-0.70364073,
-0.65736849
],
[
0.24400197,
-0.12370698,
-0.66984065
],
[
0.08244614,
-0.02300704,
-0.94652939
],
[
-0.97742343,
-0.02578334,
-0.53893794
],
[
0.97847676,
0.44373672,
-0.37319165
],
[
-0.40665267,
0.25112457,
-0.56604445
],
[
-0.06897379,
0.0656119,
-0.24932438
],
[
-0.78897842,
-0.89843225,
-0.89574694
],
[
0.8385449,
-0.16089044,
-0.7215214
],
[
-1.92539049,
-0.14701492,
-0.12744234
],
[
-1.12594178,
-0.35243955,
1.28554407
],
[
0.15906181,
1.23662116,
-0.51131342
],
[
-0.76210376,
0.41619629,
0.9609765
],
[
-0.66531459,
-0.79448192,
-0.33768501
],
[
-0.87424711,
0.5616267,
0.71802015
],
[
0.26590893,
0.17336092,
0.37246231
],
[
0.65559916,
0.37613069,
0.25176419
],
[
-1.37002341,
0.04893947,
-0.59768633
],
[
0.1824579,
0.02603364,
-0.17114211
],
[
-0.10536612,
-0.50596102,
-0.11217508
],
[
0.26405302,
0.19202733,
0.71735991
],
[
0.35416267,
0.21672164,
0.50272188
],
[
-0.33155174,
-0.16152759,
-0.07527923
],
[
-0.09404047,
-0.03089666,
-0.23581977
],
[
-0.37183678,
0.28428195,
0.25180841
],
[
-0.14167605,
-0.2099243,
-0.07575249
],
[
-1.05353592,
-0.51452953,
0.49980288
],
[
0.33555693,
-0.8149781,
0.84779899
],
[
0.40850838,
0.28283482,
-0.09350241
],
[
0.58046567,
-0.91445079,
0.06533448
],
[
-0.43641574,
-0.1800868,
-0.90835731
],
[
-0.21647575,
0.02182556,
-0.60111298
],
[
0.50127848,
0.3502184,
0.42495895
],
[
-0.54692563,
-0.36434608,
-0.06774546
],
[
-0.21560356,
-0.78560692,
0.34362134
],
[
0.62249205,
-0.26904095,
-0.20328605
],
[
0.4438697,
0.50330324,
1.02933688
],
[
0.96475264,
-0.81791943,
0.0792555
],
[
0.66427508,
0.19738593,
-0.27696003
],
[
0.45475989,
0.63117731,
-0.26493102
],
[
0.54645829,
0.37394415,
-0.12496468
],
[
0.33420803,
0.52820889,
-0.05258709
],
[
0.14423146,
-0.78345566,
-0.55359618
],
[
0.33704933,
0.07158809,
0.04838917
],
[
0.47881386,
-0.63495416,
0.76268301
],
[
-0.1706572,
0.10713399,
0.71405991
],
[
-0.53460886,
-0.92593677,
-0.68484792
],
[
0.00229649,
-0.36507648,
-0.60800808
],
[
0.10313458,
-0.08883085,
0.02124089
],
[
0.6340267,
-0.68169297,
-0.80944927
],
[
-0.12539503,
-0.37537271,
0.40212563
],
[
0.34605007,
0.56485325,
0.17916114
],
[
-0.49411694,
0.59374721,
0.67832436
],
[
-0.50078031,
-0.94061675,
-0.67263311
],
[
0.39584945,
0.38059995,
-0.49688926
],
[
-0.04949113,
0.46026328,
1.56176047
],
[
0.26118701,
-0.44305929,
-0.03471703
],
[
-0.10495413,
0.28150869,
-1.16788939
],
[
-0.43322471,
0.09661111,
0.48588874
],
[
0.11531102,
0.15116738,
0.11368085
],
[
-0.07583924,
0.635538,
1.67915533
],
[
0.43975195,
-0.76554153,
-0.35245448
],
[
-0.14156503,
0.19070334,
-0.27081263
],
[
0.77345091,
0.32693003,
-0.58056669
],
[
-0.3773515,
-0.37465858,
0.4178274
],
[
0.69624961,
0.13192659,
-0.2767653
],
[
-0.24383662,
0.24882369,
-0.05271867
],
[
0.36499575,
-0.59105255,
0.26245006
],
[
-1.1467371,
0.25336425,
0.75682472
],
[
0.08840941,
1.33752043,
0.19634109
],
[
-0.24713771,
0.21635528,
-0.39266641
],
[
-0.78698974,
0.25150033,
0.23761117
],
[
0.08019925,
-0.113726,
0.67247201
],
[
0.16036672,
0.25064152,
-0.40270068
],
[
-0.12773392,
0.30684291,
-0.25630242
],
[
0.74239666,
-0.76626509,
-0.68043287
],
[
-0.03097318,
-0.11834471,
0.93763636
],
[
0.40696683,
0.72025893,
0.85132986
]
] |
[
[
0.02433160530736912,
-0.006836395624429274,
0.005064143587333515
],
[
-0.006836395624429274,
0.02701557491107787,
0.005359418892102211
],
[
0.005064143587333515,
0.005359418892102211,
0.02950829352783426
]
] | true
| null | null | null | null | null | 2.032095
| 0.934546
| null |
CO_6149684233627481374630688
|
6149684233627481374630688480008697096549534940287085450141364976109316526654218147878040306502211298963003851501936377774805407703464620307102809925069641
|
8102603977646217575002581439735257587730023663427963191042900023429771060909928859350180981157280513482421709668354196278186494321364236401743731365321218
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04269791,
1.50885003,
8.64639533
],
[
1.02763063,
10.32580812,
6.51107426
],
[
2.00461578,
5.6392526,
4.12481926
],
[
2.15654302,
7.05064504,
0.99834464
],
[
10.8843508,
5.26908558,
10.16440405
],
[
9.26319082,
8.54568978,
4.78056031
],
[
7.5706362,
0.31124906,
7.92823173
],
[
5.85852814,
2.49065941,
6.10672223
],
[
9.68847056,
2.42578357,
0.17391994
],
[
9.7267964,
0.64814765,
5.37503206
],
[
1.27326549,
9.95391436,
9.7434855
],
[
6.00803289,
6.42325245,
4.61870601
],
[
4.35745936,
10.5045907,
5.9343524
],
[
6.27001438,
2.71863174,
10.05718027
],
[
5.24400025,
6.45940267,
9.59172311
],
[
11.01689024,
6.00513015,
7.03220132
],
[
7.23106248,
4.93493191,
1.33301641
],
[
3.88869,
1.07722823,
2.96804161
],
[
8.27401643,
7.9518432,
8.20719451
],
[
10.14574938,
5.96925411,
2.15187819
],
[
2.41245322,
2.12430727,
5.99442282
],
[
4.21000502,
9.60404456,
0.20667503
],
[
0.46258965,
2.77089224,
3.31149004
],
[
9.14205073,
10.6575861,
10.96509221
],
[
2.89757849,
7.59864478,
6.87276927
],
[
3.04027815,
1.25816037,
11.07766852
],
[
2.83295688,
4.15253361,
8.61645676
],
[
3.80775192,
4.22947203,
0.71520024
],
[
7.29216071,
8.19061315,
0.31644785
],
[
7.37326114,
10.96887469,
2.36991212
],
[
3.56284373,
8.47604386,
3.62672381
],
[
8.64794351,
3.85723124,
4.84557823
],
[
1.02406465,
5.20273293,
8.53699933
],
[
7.72358911,
7.27637332,
5.01547652
],
[
5.86268008,
0.26856656,
6.61253163
],
[
10.73499208,
10.07016235,
5.37349781
],
[
3.75702056,
8.26405017,
1.65321853
],
[
0.19287938,
4.86903912,
3.27309646
],
[
10.04257557,
2.26183806,
4.1146127
],
[
3.64550357,
6.08663619,
8.11162374
],
[
9.86980434,
7.7262264,
6.66594197
],
[
7.94886749,
9.717273,
7.47099314
],
[
1.30301463,
6.39586756,
5.95100344
],
[
8.35908539,
8.76727212,
10.05153929
],
[
9.44194078,
1.03037283,
7.32531346
],
[
1.57908203,
8.82541696,
7.88066982
],
[
3.37530952,
5.97294233,
11.06453077
],
[
2.76799901,
0.16582747,
6.6372875
],
[
9.82128179,
4.64645196,
0.51528158
],
[
1.84963533,
3.80608387,
4.98792917
],
[
2.67380308,
3.26592871,
10.41386354
],
[
4.95912333,
1.53516846,
10.69218337
],
[
8.63950798,
0.83633988,
1.14799487
],
[
5.62912999,
3.82982879,
1.1289269
],
[
8.49466261,
9.54591218,
1.21251089
],
[
10.89457266,
9.93273444,
10.7528359
],
[
2.73349033,
5.10480731,
2.21133296
],
[
2.06733504,
8.5440539,
11.02628198
],
[
6.59638918,
4.30362167,
5.32911509
],
[
10.14477447,
7.35317872,
3.61111962
],
[
8.41075301,
10.67015317,
4.18842427
],
[
1.25896816,
0.80394257,
10.06636389
],
[
3.24769221,
10.72110885,
9.99186541
],
[
9.8605558,
6.30336246,
8.81035149
],
[
9.87184501,
4.75725633,
6.12691274
],
[
8.37451318,
6.87411364,
1.5564815
],
[
6.06150135,
9.79735695,
1.17633155
],
[
6.08188344,
5.84759523,
2.83655401
],
[
5.44835692,
8.34955621,
4.12400217
],
[
2.33218188,
8.94833455,
5.35729236
],
[
10.01490813,
0.96115822,
10.12109571
],
[
6.66389642,
6.25327961,
11.19600817
],
[
4.38916647,
8.86195499,
7.09277726
],
[
0.12311427,
10.78536383,
8.15737247
],
[
5.06083528,
4.35553107,
9.72985764
],
[
1.93003595,
1.45035295,
3.96251007
],
[
1.61216205,
2.67833037,
7.82857972
],
[
0.2646335,
6.37021542,
0.4842845
],
[
3.43695293,
11.19950855,
1.18560887
],
[
5.89929594,
0.94346668,
2.77097812
],
[
4.36645287,
1.72181228,
4.93434379
],
[
6.65289588,
6.84101639,
8.3193181
],
[
7.54908524,
0.27662425,
9.81689023
],
[
3.71450189,
6.55272837,
4.94979447
],
[
0.39391649,
1.05138371,
6.11963736
],
[
1.7459602,
7.43834522,
3.00020949
],
[
8.79652423,
4.47433773,
2.87698317
],
[
10.7208289,
3.23377601,
9.75468771
],
[
3.25689769,
2.39804045,
1.56096687
],
[
7.85650955,
3.24765788,
11.14039209
],
[
11.26301012,
2.41463246,
1.45294504
],
[
3.84635238,
10.50096196,
3.94716465
],
[
7.89160692,
2.03843596,
5.46696287
],
[
5.31185327,
8.3125471,
10.4876639
],
[
6.64064897,
2.33571081,
8.03009981
],
[
3.96318803,
3.1319971,
7.00844892
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4031"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185084006108815182181720
|
11850840061088151821817205754434454790853468173661560880246198102543057629505599710135170334455549294678824563532948758251164477273900718436809162118526828
| 2025-04-16T21:09:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.876927
|
[
[
-0.07436122,
-0.94327724,
-0.08797376
],
[
-0.90061193,
-1.10692242,
0.03072702
],
[
0.66650238,
-0.98018567,
0.54723698
],
[
-1.03012367,
-0.78520476,
-1.71258767
],
[
0.21934233,
1.03967828,
-1.61344692
],
[
0.25865626,
0.35095326,
0.5153918
],
[
-1.4433642,
0.16167281,
1.24285822
],
[
2.09765494,
-1.24242686,
0.52410825
],
[
-0.64338573,
-1.06885422,
-0.04173482
],
[
0.47132327,
-0.18694634,
-0.10229859
],
[
-0.91747661,
-0.75998427,
-0.05126376
],
[
-0.23117298,
0.56728155,
-0.57924462
],
[
0.95615124,
-1.13608483,
-0.44992885
],
[
-1.68135684,
-1.09081531,
-0.68854757
],
[
0.82109452,
-0.81282652,
-0.00850473
],
[
-1.68118865,
0.2149273,
0.13582
],
[
-0.70066793,
0.06160263,
-0.01425515
],
[
0.48907726,
-0.63302225,
0.26210245
],
[
-0.31016293,
-1.95080363,
0.18073133
],
[
0.81178652,
0.94664638,
0.78231
],
[
-0.77994205,
-0.36911074,
-1.348971
],
[
-0.09573369,
2.14256761,
-1.20186758
],
[
-0.62037748,
0.21332616,
0.74397154
],
[
0.66708468,
0.53782203,
-1.01391425
],
[
-0.33630759,
-0.62742682,
0.2900195
],
[
0.58499449,
-0.59262469,
-1.34733567
],
[
0.0837425,
-0.46516844,
0.89311612
],
[
-0.31929907,
0.56488803,
0.31567197
],
[
0.10859593,
0.02703221,
-0.97217664
],
[
-1.28920106,
0.50443563,
1.07482805
],
[
-0.31872896,
0.63560867,
0.48571344
],
[
-0.0027634,
-1.42135907,
1.50381601
],
[
-0.29378617,
0.12652282,
0.38869121
],
[
-0.20767897,
-0.03680983,
-0.44359419
],
[
0.02698489,
0.26997155,
0.21033772
],
[
-0.17175629,
0.04194881,
0.01849266
],
[
0.34806487,
-0.25859629,
0.92714376
],
[
-0.03421311,
-0.76899298,
-0.25255136
],
[
-0.14894319,
0.14777291,
-0.18382155
],
[
-0.08690637,
0.54741545,
-0.14142193
],
[
0.39299383,
0.5199259,
-0.34897911
],
[
-0.20477062,
0.81471977,
-0.13328643
],
[
0.44777652,
0.07201525,
0.11858688
],
[
-0.00744355,
0.1499246,
1.19532058
],
[
0.2492201,
-0.4201715,
0.0073393
],
[
-0.68101631,
-0.58852653,
0.05824805
],
[
0.43941142,
0.75030449,
-0.39149788
],
[
0.29323647,
1.26041105,
0.17579919
],
[
0.00367356,
-0.87565839,
-0.36572095
],
[
0.82196303,
0.67624688,
0.59925602
],
[
-0.4220158,
-0.07366524,
0.05546141
],
[
-0.69871486,
0.61367548,
0.66793267
],
[
0.52269825,
0.80628078,
-0.19284297
],
[
1.25493851,
-0.08773151,
0.15057911
],
[
0.24775343,
-0.09225131,
0.42566254
],
[
0.52396355,
0.55168564,
-0.21768557
],
[
0.10382177,
-1.29276706,
0.69714529
],
[
0.27026803,
-0.26709436,
-0.1843716
],
[
0.07662637,
0.07720422,
0.09115303
],
[
-0.41455785,
-0.42403852,
0.05433594
],
[
-0.35096682,
-0.14710551,
-1.13665671
],
[
0.13284443,
0.37739195,
0.5458693
],
[
0.10659428,
-0.10266286,
0.87262386
],
[
0.51066681,
-0.70766624,
0.18847171
],
[
-0.54287827,
0.03347161,
-0.48183023
],
[
-0.47753364,
0.04346172,
0.15535258
],
[
-0.03998665,
0.10479117,
0.09306967
],
[
0.21040311,
0.27431035,
0.39434871
],
[
0.10279763,
-0.96690542,
-0.22868338
],
[
0.77273119,
-0.51732291,
-0.20572378
],
[
0.2498071,
0.38204437,
0.07387624
],
[
-0.41380042,
-0.33697705,
-0.51158982
],
[
0.24170244,
0.902367,
-0.3696588
],
[
0.1671172,
0.73206408,
-0.0761659
],
[
-0.46685242,
0.08789522,
0.27155343
],
[
0.10088453,
0.01060654,
-0.15603017
],
[
-0.05855745,
-0.27637051,
0.58375974
],
[
-0.26150241,
0.52832668,
-0.09148571
],
[
0.00831175,
-0.40998277,
0.04164613
],
[
0.65550589,
-0.61199219,
0.71718219
],
[
0.48634703,
0.52799477,
-0.09155236
],
[
0.3818935,
0.56208243,
0.18720461
],
[
1.06977953,
0.05615513,
-1.72431354
],
[
0.37356964,
0.40200606,
0.13205669
],
[
-0.41122091,
0.41583234,
-0.1673478
],
[
0.03534582,
1.71726083,
-0.44199792
],
[
-0.3512783,
-0.20099663,
0.29837174
],
[
0.26308635,
-0.3240273,
-0.54365549
],
[
-0.15780289,
0.28945765,
0.71003196
],
[
0.95438198,
0.37897563,
0.61314032
],
[
0.19985479,
0.43011134,
-0.23361323
],
[
-0.27496269,
0.30499814,
-0.09295369
],
[
-0.1948425,
1.50633495,
-0.55078758
],
[
-0.26502888,
0.37063143,
0.5633242
],
[
0.68775275,
0.00181978,
-0.50264076
],
[
-1.01126673,
0.18697535,
-0.15251855
]
] |
[
[
0.03602721819219796,
-0.0054717640341191524,
-0.003896933957807007
],
[
-0.0054717640341191524,
0.0337318753178501,
0.0033520906685795527
],
[
-0.003896933957807007,
0.0033520906685795527,
0.030270729044706336
]
] | true
| null | null | null | null | null | 2.493686
| 0.980084
| null |
CO_6244794781204665860222950
|
6244794781204665860222950106723449052611065274208069667148753984580052578862793376584158879398338697514261106635628220860381552025883581322744310804241468
|
2138231003450151213070124999563943501319755447432847525790764058560812608658589799437112018767403850037607432688175935133282131874771061709545440115035275
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.172481,
1.47578439,
8.47225593
],
[
1.00767,
10.40328809,
6.5007067
],
[
1.81587667,
5.61786626,
4.13012591
],
[
2.34116667,
7.06808439,
1.22430268
],
[
11.32911511,
5.01695808,
10.33243058
],
[
9.31406209,
8.50967721,
4.68876104
],
[
7.6070402,
0.53704225,
8.17298641
],
[
5.70741753,
2.73785629,
6.23115039
],
[
9.66358906,
2.41911681,
0.06720271
],
[
9.58669279,
0.71088107,
5.32395301
],
[
1.42014814,
10.01427628,
9.78097012
],
[
6.09841042,
6.34647661,
4.50582606
],
[
4.4661451,
10.82684109,
6.02753819
],
[
6.12575509,
2.73990138,
10.16029482
],
[
5.16817496,
6.52760237,
9.52649537
],
[
10.94730719,
5.97792892,
7.13007924
],
[
7.2737375,
4.89617442,
1.19204485
],
[
3.85476865,
0.95007724,
2.96238941
],
[
8.42473005,
8.05030572,
8.25510243
],
[
10.19586723,
5.91260522,
1.99425037
],
[
2.38117902,
2.1389693,
6.07078467
],
[
4.13361813,
9.47425458,
0.24056421
],
[
0.7906734,
2.57480127,
3.05089677
],
[
9.30487247,
10.32453717,
11.14509011
],
[
2.88186836,
7.74749367,
6.77547686
],
[
2.67197404,
1.22633532,
11.23380945
],
[
2.88607117,
4.3673521,
8.5006828
],
[
3.58762202,
4.22180532,
0.50138419
],
[
7.16340829,
8.08534281,
0.44707882
],
[
7.39309262,
10.90694872,
2.27660545
],
[
3.63439789,
8.42511741,
3.85749499
],
[
8.77797515,
3.80568495,
4.66558769
],
[
1.04706398,
5.35578168,
8.47308106
],
[
7.84043439,
7.15866166,
4.92840269
],
[
6.05743393,
0.45712564,
6.76312652
],
[
10.59904291,
10.13736041,
5.43417696
],
[
3.7426812,
8.38475011,
1.84960826
],
[
0.1977333,
4.83701989,
3.16083726
],
[
10.36261262,
2.24143376,
4.21245447
],
[
3.61287446,
6.28590962,
8.0986198
],
[
9.7368499,
7.62397324,
6.65232181
],
[
8.04756159,
9.919186,
7.7971324
],
[
1.17066927,
6.42362644,
5.92329782
],
[
8.28019228,
8.76677135,
10.17064901
],
[
9.34359721,
1.27331149,
7.35025921
],
[
2.02587421,
9.05398715,
8.02551519
],
[
3.5604601,
6.1289345,
11.15801396
],
[
2.77610168,
0.09842276,
6.7636385
],
[
9.88916937,
4.58101338,
0.4064251
],
[
1.80913162,
3.53225258,
4.67108445
],
[
2.07223643,
3.93743823,
10.41300284
],
[
4.21647896,
2.0333158,
10.43059072
],
[
8.62062422,
0.55208099,
1.12385851
],
[
5.46983287,
3.83513533,
0.70378368
],
[
8.48828102,
9.36162366,
1.40379824
],
[
11.0668301,
9.65303649,
10.9913097
],
[
2.8716175,
5.29528256,
2.10858186
],
[
2.25475743,
8.64213383,
11.14712365
],
[
6.69077974,
4.28643361,
5.27167653
],
[
10.27311064,
7.56318917,
3.31963814
],
[
8.41717335,
10.5423436,
4.1974094
],
[
1.11239334,
0.8031614,
9.96578444
],
[
3.27103856,
10.78089399,
10.12318907
],
[
10.03219498,
6.44316187,
8.98248782
],
[
9.96674507,
4.58341615,
6.09459168
],
[
8.46023607,
6.68418175,
1.27564866
],
[
6.04319585,
9.66204212,
1.2157917
],
[
6.17188562,
5.5899933,
2.71808735
],
[
5.55630941,
8.21176485,
4.00313535
],
[
2.05483333,
9.05458331,
5.34832808
],
[
9.54534978,
0.76246191,
9.96390974
],
[
6.56731347,
6.20049387,
11.12930748
],
[
4.47644253,
8.85021984,
6.56022819
],
[
0.03880179,
10.6120788,
8.27506838
],
[
4.83291621,
4.43718904,
9.46627257
],
[
1.8728821,
1.13322725,
3.88588616
],
[
1.58465537,
2.8585901,
7.76549802
],
[
0.51120113,
6.17228861,
0.62247183
],
[
3.32605305,
11.22722222,
1.32016677
],
[
5.75789657,
0.92988413,
2.3957384
],
[
4.27804634,
1.58425997,
5.09885352
],
[
6.74537028,
6.94725971,
8.29119022
],
[
6.67746503,
0.78987807,
10.03315788
],
[
3.70635515,
6.49981608,
4.91934641
],
[
0.45981788,
1.06784079,
6.38644659
],
[
1.81476604,
7.30398808,
3.1801435
],
[
8.78381848,
4.51455412,
2.79660273
],
[
10.67925817,
3.13654682,
9.77328766
],
[
2.77564906,
2.44605078,
1.60093673
],
[
7.75405246,
3.18759993,
11.23490672
],
[
11.11224971,
2.04083261,
1.3940606
],
[
4.10161113,
10.47249284,
4.05946667
],
[
7.96113173,
1.90639627,
5.23625786
],
[
5.33898415,
8.33978595,
10.39950866
],
[
6.49947653,
2.63340134,
8.10649803
],
[
3.99427405,
3.3956225,
6.94934106
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1525"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186068770436364983571215
|
11860687704363649835712158483724594375626371222440227741379741010604433905424071728514725468449765624382181528508353145228443423580321504663425556368453570
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.399342
|
[
[
0.01612029,
-1.20863853,
-0.02157148
],
[
-0.59657583,
-0.3451447,
0.71715781
],
[
1.02574968,
1.08866301,
0.17525488
],
[
-0.50984174,
2.35571541,
0.87165753
],
[
1.10305483,
-0.82196382,
-0.24971025
],
[
0.67955996,
-0.37857878,
-1.01521876
],
[
-0.56529242,
-0.75224981,
-0.65541565
],
[
0.19392596,
0.39916328,
0.88400519
],
[
1.5268491,
-1.26239154,
1.0699536
],
[
-0.27391186,
-0.54855923,
1.01964629
],
[
-0.22751937,
0.25855015,
-0.82911374
],
[
-0.25988569,
0.21647253,
-0.44457861
],
[
0.54978495,
-1.39953991,
-0.4834361
],
[
-2.32925416,
-0.24438495,
-0.31358855
],
[
-0.29697398,
0.78140806,
-0.89423474
],
[
0.19357365,
-0.92467445,
-0.6666458
],
[
-1.07150063,
0.08641038,
0.4057232
],
[
0.7968165,
-2.01108153,
-0.48135671
],
[
0.4622272,
0.19154807,
1.13715291
],
[
-1.02295301,
1.85059256,
0.35452147
],
[
-0.29102137,
0.37743403,
0.99974827
],
[
-0.75980547,
-0.20351314,
-0.02978443
],
[
-1.35609162,
0.8278165,
0.39842561
],
[
0.14534053,
1.19843597,
0.37621605
],
[
-0.45142043,
-1.02985644,
-0.2768376
],
[
-0.20319309,
0.37032257,
1.26919136
],
[
-1.06594361,
1.19785121,
0.16461207
],
[
1.90506331,
-0.17589063,
0.18453771
],
[
-0.31855958,
-0.85346915,
-0.21902368
],
[
-0.28938067,
-0.09598203,
-0.42507782
],
[
0.34017716,
-0.0014536,
0.90086948
],
[
-0.49026036,
0.53166473,
-0.75395186
],
[
0.43933483,
-0.08918306,
0.54895672
],
[
0.08480897,
0.0110982,
-0.10576989
],
[
-0.08923077,
0.67082161,
0.23818233
],
[
0.01129301,
1.26072702,
-0.11992124
],
[
0.72950042,
-0.57637519,
-0.25037731
],
[
0.38633821,
-1.06572215,
0.55697998
],
[
0.113618,
0.67093545,
-1.31697554
],
[
0.62884479,
-0.09190192,
0.5405473
],
[
-0.4531467,
0.31549844,
-0.18881205
],
[
-0.37200824,
1.02843764,
0.19986619
],
[
-0.55179747,
-0.37603383,
0.50808364
],
[
0.46216042,
0.27471427,
-0.03565959
],
[
1.04666495,
0.52164497,
-1.06598843
],
[
0.3406997,
0.86246939,
0.42769979
],
[
0.23327619,
-0.65624666,
0.66609914
],
[
0.24383774,
0.81399446,
0.23062237
],
[
0.00238334,
0.02047793,
-0.35948059
],
[
-0.49580936,
0.36895384,
-0.78035031
],
[
-0.10542464,
-0.33101365,
0.28775862
],
[
0.75420376,
-0.16008761,
-0.61726088
],
[
-0.13251763,
-0.00790447,
-0.15499493
],
[
0.33371842,
0.61362785,
-0.19341157
],
[
0.59159419,
0.17118295,
-0.1677113
],
[
0.18128028,
-0.81983652,
0.45809433
],
[
0.14420778,
-0.39620294,
-1.31065299
],
[
0.01132315,
-0.26119838,
-0.05808574
],
[
-1.17082565,
-0.10564174,
0.01571032
],
[
-0.87302615,
0.17041365,
-0.01873552
],
[
0.67598946,
0.41857946,
1.0617717
],
[
0.52406101,
-0.08697195,
0.01270959
],
[
0.07020924,
0.33744429,
-0.10420677
],
[
-1.91603042,
1.28161675,
-0.15403951
],
[
0.88436788,
-0.01339633,
0.01418965
],
[
-0.23487867,
-0.09441066,
-0.54669644
],
[
0.11253087,
-0.0708291,
-0.01281282
],
[
0.85616936,
0.22116286,
0.42089574
],
[
-1.56872393,
-0.05490602,
-0.77569432
],
[
0.08625776,
0.24465359,
-0.1842698
],
[
0.17130942,
-0.03720101,
-0.44835228
],
[
0.13391109,
-0.18085012,
0.42737567
],
[
-0.04500012,
0.57267631,
-0.22200295
],
[
0.92991128,
-0.01505042,
0.11959347
],
[
0.15250484,
-1.0222122,
-0.03749092
],
[
0.75620409,
-0.63533855,
0.71078996
],
[
0.11256113,
-0.19599725,
0.0050989
],
[
-0.473304,
-0.53124657,
0.52029274
],
[
-0.10378278,
1.24477895,
-0.5288398
],
[
0.15555682,
0.46417993,
0.20191897
],
[
0.14008437,
0.04273602,
-0.50129767
],
[
-0.46251815,
-0.62477826,
0.38348505
],
[
-1.17002187,
0.05356668,
-0.31189807
],
[
0.07738286,
-0.0736407,
0.16928011
],
[
0.40954111,
-0.86046621,
0.04778211
],
[
0.46548235,
-0.09912327,
0.23215205
],
[
0.19989267,
-0.32505347,
-0.19634674
],
[
-0.21477785,
-0.34107514,
0.34467423
],
[
-0.37159293,
0.43856637,
-0.52710109
],
[
-0.30436713,
0.41276101,
0.58764001
],
[
-0.34546987,
-0.35631347,
-0.33379064
],
[
0.15872681,
-1.02224674,
-0.20890008
],
[
-0.122196,
0.08510326,
-0.43745851
],
[
0.58365978,
0.19271306,
0.38217081
],
[
0.17005066,
-0.6843182,
-0.2572711
],
[
0.4395918,
-1.01875866,
-0.84256861
]
] |
[
[
0.009604836739108159,
-0.0015438916146241646,
0.0035571823955053436
],
[
-0.0015438916146241646,
0.016962758098685648,
0.00859225685313408
],
[
0.0035571823955053436,
0.00859225685313408,
0.02578256901500282
]
] | true
| null | null | null | null | null | 2.56303
| 1.000204
| null |
CO_1172319915605481935170992
|
1172319915605481935170992455677208030969636825231830241937067967953571770183805616616285532363177680716142628206220059616395451766104044454977311379339646
|
8063646195561618339685367168675932246623456900992595236379837114949631885345463985928183483719507351543626403234084685341888391317587094650043377874592686
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.23039719,
1.71551226,
8.98748223
],
[
0.97392187,
10.48411888,
6.30600689
],
[
1.8382386,
5.6843509,
4.16109331
],
[
2.25165913,
6.88833041,
0.99058367
],
[
10.82972039,
5.44283591,
10.29136708
],
[
9.07692949,
8.53974006,
4.9935927
],
[
7.54339747,
0.17121648,
7.830571
],
[
5.90740552,
2.48509525,
6.09747641
],
[
9.64747945,
2.60407253,
0.23222997
],
[
9.63540306,
0.59254289,
5.23739342
],
[
1.44678652,
9.87851869,
9.71439926
],
[
5.90957128,
6.43533938,
4.63799729
],
[
4.43249634,
10.36168235,
5.9771934
],
[
6.33652768,
2.94803226,
9.95145437
],
[
5.23478298,
6.40639475,
9.53301541
],
[
10.97947473,
6.06292774,
7.17190874
],
[
7.27901673,
5.06524282,
1.27251355
],
[
3.94341717,
1.09398837,
2.9524415
],
[
8.22352867,
7.78535465,
8.01928564
],
[
10.11682979,
5.96675458,
2.29474916
],
[
2.50436681,
2.0918693,
5.81160612
],
[
4.2167878,
9.48216827,
0.27063352
],
[
0.49540819,
2.8049841,
3.44101888
],
[
9.23153583,
10.53057843,
10.84527835
],
[
2.7974947,
7.70436637,
7.01030628
],
[
3.26445337,
1.07698328,
10.9637475
],
[
3.0348275,
4.10904921,
8.48823649
],
[
3.54849995,
4.13245583,
0.67751951
],
[
7.23574158,
8.17007777,
0.31113916
],
[
7.46175196,
10.98938752,
2.23280778
],
[
3.41834187,
8.53145363,
3.7300415
],
[
8.64087285,
3.84014378,
5.00817689
],
[
0.86511784,
5.34152288,
8.66174426
],
[
7.6044889,
7.20910229,
5.26301758
],
[
5.89803893,
0.23971688,
6.52695387
],
[
10.53814351,
9.94925587,
5.45533717
],
[
3.67031755,
8.25739598,
1.78934592
],
[
0.16290161,
4.91562216,
3.23983969
],
[
10.09240611,
2.42014587,
4.50708444
],
[
3.50283302,
6.10323806,
8.04732242
],
[
9.88036348,
7.66037973,
6.72166523
],
[
7.95016914,
9.49786956,
7.11619476
],
[
1.27156821,
6.49962914,
5.946105
],
[
8.22735488,
8.55750593,
9.94060542
],
[
9.26597857,
0.69030831,
7.20570626
],
[
1.36536545,
8.61818214,
8.02423608
],
[
3.36643123,
5.95397926,
10.92467154
],
[
2.80318225,
0.1043548,
6.49227502
],
[
9.58106109,
4.81952785,
0.60356677
],
[
1.80152383,
3.79199636,
5.02394457
],
[
2.80926928,
3.20563227,
10.28915045
],
[
5.08763409,
1.59371233,
10.51517296
],
[
8.73007562,
0.81871042,
1.17282177
],
[
5.50614964,
3.95341845,
0.778228
],
[
8.52664514,
9.52446693,
1.10897726
],
[
10.96988438,
9.85476254,
10.37992451
],
[
2.72709491,
5.13597196,
2.25825486
],
[
2.2163055,
8.59762195,
11.08751458
],
[
6.6884062,
4.35343454,
5.43412904
],
[
10.11407784,
7.42393494,
3.71250698
],
[
8.38747316,
10.4581545,
3.94636886
],
[
1.35882887,
0.7914224,
10.27569389
],
[
3.44157346,
10.58648263,
10.02491326
],
[
9.82862255,
6.25009748,
8.88538179
],
[
9.6725147,
4.77574696,
6.36159046
],
[
8.26552369,
6.88767749,
1.57375329
],
[
6.0749834,
9.68453989,
1.18811157
],
[
5.97369756,
5.85021791,
2.77348908
],
[
5.33371138,
8.55684587,
4.73301948
],
[
2.30234165,
9.02432831,
5.45258545
],
[
10.03205416,
1.11278342,
10.28057024
],
[
6.7396151,
6.13669003,
10.93622202
],
[
4.29044665,
8.91401417,
7.3506784
],
[
0.36799651,
11.16361597,
8.08331221
],
[
5.06549434,
4.40365719,
9.3454965
],
[
2.04377139,
1.66010758,
3.6152395
],
[
1.59223768,
2.68341043,
7.73299366
],
[
0.3301208,
6.50266467,
0.50287493
],
[
3.52419613,
11.07388377,
1.31309747
],
[
5.91484609,
0.78579456,
2.66413648
],
[
4.36857943,
1.9272738,
4.88718057
],
[
6.52466167,
6.87286557,
8.07603672
],
[
7.80500791,
11.23980414,
9.70032852
],
[
3.71705682,
6.58057969,
4.71333031
],
[
0.40680861,
0.99357445,
5.55388953
],
[
1.66485511,
7.40359647,
3.0279124
],
[
8.63124658,
4.7046308,
3.14008175
],
[
10.84391076,
3.45108156,
9.98663682
],
[
3.36595924,
2.26391,
1.40636778
],
[
7.84977686,
3.28302828,
11.1127754
],
[
11.13469117,
2.64425289,
1.6530862
],
[
3.73486891,
10.64815572,
4.01326
],
[
7.80084532,
1.96349823,
5.43373455
],
[
5.26772988,
8.18315479,
10.46910893
],
[
6.72700032,
2.32118258,
8.06614828
],
[
4.03039674,
3.25420364,
7.02708592
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4472"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185904732402221294524831
|
11859047324022212945248312236277966245175977022271428248214559460323415267181585981008489442768149411996346024249137557638408306190821276212336315389100570
| 2025-04-16T16:55:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.777502
|
[
[
0.8797779,
0.24859472,
-0.30909388
],
[
0.3601172,
-1.0714,
-0.39656561
],
[
-0.65257947,
-1.95435892,
0.91750917
],
[
0.75422268,
-0.73525682,
0.69501203
],
[
1.12580865,
-1.19808992,
0.11730752
],
[
-0.07290606,
0.35091987,
0.43129777
],
[
-1.47895376,
0.09582726,
-0.69004865
],
[
0.49792835,
-0.70500258,
0.86644263
],
[
-0.2639434,
1.15758177,
0.51888194
],
[
-0.16725077,
-0.0121672,
1.48261759
],
[
-0.11277549,
-0.50689513,
-1.42906951
],
[
-0.22852551,
0.82346977,
1.3037084
],
[
-0.10665574,
0.80676676,
0.08465631
],
[
0.7243402,
-0.40048956,
0.0366363
],
[
0.79733549,
-0.33944457,
0.17866418
],
[
0.274855,
0.71524907,
-0.16505817
],
[
0.93428166,
0.2265629,
-1.34142471
],
[
-0.38765809,
-0.76800884,
0.49267704
],
[
0.74823731,
-0.69815809,
-0.71100573
],
[
0.42478271,
-0.04538454,
-0.09249213
],
[
-0.33288671,
-0.31285818,
0.45460346
],
[
0.12307694,
0.59730962,
-0.86051665
],
[
-0.56112256,
0.87569301,
0.07010698
],
[
-0.20972787,
-0.42492242,
1.26087754
],
[
-0.6154101,
1.23234762,
0.98400488
],
[
-0.9049894,
0.49618666,
-0.4732803
],
[
-0.55098806,
0.9793462,
-0.17733088
],
[
0.29829289,
2.52239341,
-0.73176385
],
[
-0.52536468,
-0.07952166,
0.60495341
],
[
0.24467957,
0.47049221,
-0.49460055
],
[
1.06010587,
1.51609414,
1.03471069
],
[
-0.24272793,
-0.51833881,
0.1814035
],
[
0.35306318,
-0.45688992,
-0.37647411
],
[
-0.41774152,
0.05355681,
-0.12253387
],
[
0.64359944,
-0.20818517,
0.49053493
],
[
0.20277368,
0.73359318,
-0.0006802
],
[
-0.83931095,
-1.12303706,
2.04333495
],
[
-0.32545688,
0.35484554,
0.45176568
],
[
1.06394541,
0.19001951,
-0.43288538
],
[
-0.72211546,
-1.16380998,
-0.27548471
],
[
-0.82079553,
0.49882174,
0.3037063
],
[
0.16478988,
-1.67750874,
0.22761163
],
[
0.17740577,
-0.67162023,
0.01282602
],
[
0.45446693,
0.58387309,
-0.66646581
],
[
0.77913613,
0.50210981,
-0.74297061
],
[
0.24954981,
0.1307671,
-0.65030303
],
[
0.18234565,
0.54757565,
0.04416032
],
[
0.34278599,
-0.20909424,
-0.68868152
],
[
-0.21471817,
-0.27401086,
1.01777877
],
[
0.19324966,
0.18444671,
-1.07765403
],
[
0.14361998,
-0.50861626,
0.32175001
],
[
-0.19847322,
0.22131209,
-0.06368217
],
[
0.19228252,
-0.32976448,
0.40170773
],
[
-1.14889507,
-0.85534551,
-0.35936351
],
[
-0.18889394,
-0.30028459,
0.2887496
],
[
-0.25782982,
-0.39862159,
0.0741692
],
[
-0.61908819,
0.56517376,
0.64615337
],
[
-0.21306234,
0.09006905,
-0.03083446
],
[
0.32678012,
-0.34371266,
0.01537224
],
[
0.18302377,
-1.17859025,
-1.56008857
],
[
0.42043629,
0.23691217,
-0.68668899
],
[
0.2018556,
0.82075856,
0.15270649
],
[
0.09138765,
-0.67275773,
-0.88672958
],
[
-0.68312669,
0.69975862,
-1.33874785
],
[
-0.1310724,
0.01191312,
0.06812987
],
[
0.62223423,
-0.07126339,
1.09992214
],
[
0.33208487,
0.02012124,
0.23595143
],
[
0.32671161,
0.22604497,
0.19765052
],
[
0.20722925,
-0.75121904,
-0.59249965
],
[
0.10419241,
-0.08697654,
0.51436649
],
[
-0.1908664,
-0.59263471,
-0.03025275
],
[
-0.77396908,
0.12833679,
-0.20873185
],
[
-0.05284136,
-0.13760348,
0.03937532
],
[
-0.51363164,
0.38036672,
0.39218996
],
[
-0.16597419,
-0.28892376,
0.15956256
],
[
0.13332453,
0.08026474,
-0.53667831
],
[
0.2278942,
-0.12744069,
0.30671451
],
[
-0.68597744,
0.55202264,
0.30873386
],
[
-0.21639622,
-0.14182829,
1.39878066
],
[
1.37683265,
0.01921372,
-0.2530709
],
[
-0.26296603,
0.08588698,
-1.37911286
],
[
-0.17522579,
0.24815504,
-0.1382912
],
[
-0.31072156,
0.10245859,
-0.10653334
],
[
-0.21970915,
-0.11093223,
-0.64203585
],
[
-0.68027906,
-0.30403248,
-0.20990416
],
[
-0.24697357,
-0.31656707,
-1.01535122
],
[
-0.00063165,
0.20441595,
-0.72084071
],
[
0.19734515,
0.93640738,
0.04815671
],
[
-0.58906618,
-0.1800135,
0.24682476
],
[
0.86276898,
0.11994576,
0.10493394
],
[
-0.16231352,
-0.29051033,
0.55609728
],
[
-0.63451266,
0.55106124,
-1.20651663
],
[
-0.85572285,
0.04606819,
0.64539743
],
[
1.14545921,
-0.73302761,
-0.43772361
],
[
-0.12003789,
0.44934417,
-0.35737589
],
[
-0.04683946,
0.44463951,
1.02475322
]
] |
[
[
0.021398111990225843,
-0.009171990921114807,
0.006008089198801021
],
[
-0.009171990921114807,
0.013781788139546421,
0.010948914028742268
],
[
0.006008089198801021,
0.010948914028742268,
0.02201138741020381
]
] | true
| null | null | null | null | null | 2.643279
| 0.989483
| null |
CO_5529237917681579918873014
|
5529237917681579918873014086116883922150234351886354170390249050299091072256861597562619472546494365100591081066818007429088912108262420891113067699065515
|
12845057348180753567228008752766090068156854237044327609089761608652943240530843549747491314254266610464605809160036672977215756434583125065823329789555485
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11681096,
1.60039076,
8.86094326
],
[
1.0789007,
10.49377506,
6.40241536
],
[
1.9037421,
5.72578806,
4.0845162
],
[
2.19167177,
7.00971386,
0.87961321
],
[
10.69642153,
5.36535697,
10.33599497
],
[
9.1236487,
8.59873972,
5.03413187
],
[
7.61091717,
0.27214364,
7.81519159
],
[
5.83387956,
2.50804178,
6.07770646
],
[
9.63456864,
2.45931383,
0.21390465
],
[
9.70113066,
0.63286238,
5.22271123
],
[
1.4725515,
10.02516081,
9.78736791
],
[
5.98036182,
6.35227202,
4.5295353
],
[
4.52672773,
10.17784837,
5.97684105
],
[
6.18051795,
2.97258465,
9.91691476
],
[
5.14117415,
6.57015152,
9.48494798
],
[
10.89446832,
5.91177374,
7.22647729
],
[
7.2517431,
5.07573727,
1.27983346
],
[
3.96789943,
0.91660318,
3.01577947
],
[
8.26041293,
7.97242185,
8.20579101
],
[
10.04849787,
6.15089751,
2.30272323
],
[
2.4648362,
2.13599722,
5.84720618
],
[
4.21337126,
9.50583049,
0.34933867
],
[
0.50653234,
2.80065712,
3.32591018
],
[
9.24372325,
10.60079264,
10.81938534
],
[
2.7610174,
7.55487396,
6.87086341
],
[
3.32541191,
1.12677054,
11.01199814
],
[
3.01789945,
4.11239664,
8.55081833
],
[
3.6855959,
4.03734618,
0.82449007
],
[
7.23183356,
8.19457407,
0.27430078
],
[
7.44437719,
10.93761907,
2.30514175
],
[
3.47220528,
8.39690943,
3.67736929
],
[
8.60532638,
3.8887437,
4.89062079
],
[
0.80740341,
5.43413108,
8.80826323
],
[
7.67795084,
7.18283224,
5.02175978
],
[
5.84691614,
0.32063808,
6.48108369
],
[
10.5918193,
10.04876366,
5.46926504
],
[
3.90118344,
8.10226825,
1.66571514
],
[
0.19999014,
4.87563881,
3.08495907
],
[
10.01006259,
2.37102706,
4.16421018
],
[
3.57532674,
6.25559276,
8.20082787
],
[
9.81926887,
7.57290619,
6.75837423
],
[
7.96609509,
9.71968155,
7.14525619
],
[
1.09832533,
6.50990278,
5.99063954
],
[
8.38879657,
8.61308588,
10.07644345
],
[
9.3839235,
0.85477408,
7.22264541
],
[
1.58719229,
8.73567151,
8.08075887
],
[
3.29026141,
5.81631683,
11.04924234
],
[
2.88524525,
0.13304666,
6.59725555
],
[
9.48489598,
4.7687965,
0.53351514
],
[
1.6350755,
3.82462502,
5.05610463
],
[
2.92166092,
3.21049899,
10.33751993
],
[
5.18021964,
1.4374223,
10.46385485
],
[
8.60202699,
0.82041336,
1.0804269
],
[
5.62154191,
4.09367546,
0.75611918
],
[
8.56903489,
9.61135733,
1.12147432
],
[
11.07380084,
9.89228602,
10.66879125
],
[
2.87848525,
5.00702218,
2.33801161
],
[
2.27119876,
8.60532083,
11.09683925
],
[
6.51959068,
4.42470274,
5.31861713
],
[
10.12040676,
7.63180275,
3.72903159
],
[
8.34761263,
10.53366856,
4.17781301
],
[
1.40181534,
0.80753381,
10.18180522
],
[
3.44281336,
10.66530095,
10.14321994
],
[
9.6407829,
6.29612197,
9.03948849
],
[
9.85075449,
4.56506534,
6.24292089
],
[
8.3449605,
6.92820023,
1.37308926
],
[
6.08362955,
9.694988,
1.25641856
],
[
6.01700091,
5.90704773,
2.67757945
],
[
5.22953241,
8.43786769,
4.75456919
],
[
2.33429575,
9.02630407,
5.35338197
],
[
10.01148117,
1.05708746,
10.18021614
],
[
6.71645523,
6.22354803,
10.9982393
],
[
4.31204712,
8.77509393,
7.29383748
],
[
0.46252689,
11.01748424,
8.17648916
],
[
5.05638832,
4.48360553,
9.2360894
],
[
2.04445784,
1.55890319,
3.77481453
],
[
1.55985431,
2.75536067,
7.80157925
],
[
0.31286012,
6.30990878,
0.60575269
],
[
3.48502047,
11.15758366,
1.24634433
],
[
5.88107054,
0.75480993,
2.75708865
],
[
4.36692169,
1.87052034,
4.91959464
],
[
6.65676843,
6.89643229,
8.24171701
],
[
7.71493877,
11.12605477,
9.65205036
],
[
3.67253803,
6.50239435,
4.93497394
],
[
0.49285213,
1.04491023,
5.77497406
],
[
1.76069507,
7.44295692,
3.0623804
],
[
8.64180006,
4.82534875,
3.13374411
],
[
10.68953906,
3.32033536,
9.90449927
],
[
3.59594312,
2.22108566,
1.47814581
],
[
7.70947328,
3.15917816,
11.12436553
],
[
11.248372,
2.53482688,
1.4599612
],
[
3.94472506,
10.40720324,
3.99984321
],
[
7.83634522,
2.05647782,
5.26080209
],
[
5.25392109,
8.34958216,
10.45100102
],
[
6.71681879,
2.23870289,
8.07665769
],
[
3.99470152,
3.2075882,
6.94426837
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5547"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186171727725759230293434
|
11861717277257592302934346347342529027014341330256840794177991137066687046813331685566692055419266768207756378953661326745002361211184707575827632375001670
| 2025-04-16T15:45:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.351226
|
[
[
-0.05416078,
-0.15336613,
0.1277969
],
[
0.86961539,
-0.46191008,
-0.131882
],
[
-0.29171601,
-1.29527832,
0.80225173
],
[
-0.31526038,
-0.29193782,
-1.66967341
],
[
0.61658883,
-2.15336442,
1.38444183
],
[
0.1117105,
-0.98369788,
0.47380903
],
[
-0.84662759,
0.54624939,
-1.90575704
],
[
-0.33409194,
-1.32005659,
0.14111335
],
[
0.09608214,
0.04899565,
1.27131678
],
[
0.20465609,
0.1714273,
-0.73348749
],
[
0.94017695,
0.44058757,
-0.26841495
],
[
-0.47428469,
0.98070227,
-1.21111163
],
[
0.35189224,
0.45072433,
-0.59799259
],
[
-0.96158798,
-0.11586213,
0.27546469
],
[
-1.63793934,
0.45392059,
0.43102877
],
[
1.88277602,
0.42356333,
-1.28703205
],
[
-0.96102484,
0.65793568,
-0.46567012
],
[
0.90412238,
-0.36482288,
0.69642687
],
[
-1.47836403,
0.91272103,
-0.84855752
],
[
0.38620155,
1.00413851,
0.1571105
],
[
0.78064197,
0.54714146,
-0.87253936
],
[
0.28191332,
1.61556939,
1.34602046
],
[
-0.15823025,
1.08107568,
0.54478298
],
[
0.86757429,
-0.59942574,
2.39894302
],
[
1.27013967,
0.6304389,
-0.71628974
],
[
0.45359025,
-0.81637233,
-0.37323883
],
[
0.72244473,
-0.76236946,
0.59598144
],
[
-0.38298316,
-0.17419794,
0.28641709
],
[
-0.76648687,
-0.83217092,
0.0667093
],
[
-0.10154844,
0.40222959,
-0.66524768
],
[
1.20144518,
1.54404423,
1.35082785
],
[
1.55089077,
-0.8088111,
-0.40724979
],
[
-0.69063038,
1.01302402,
0.88602734
],
[
0.21126981,
-0.06808856,
-0.20780617
],
[
0.91184837,
-0.92188806,
-0.18626052
],
[
-0.97641787,
0.09156831,
-0.62484308
],
[
0.32922268,
-0.49946054,
-0.64160746
],
[
0.63772583,
0.31603455,
-0.03191811
],
[
-0.20316241,
-0.18929985,
0.32744664
],
[
-0.61056196,
-0.11733719,
-0.10772749
],
[
0.08860835,
0.02042043,
-0.17449439
],
[
-0.4615013,
0.13771447,
0.419561
],
[
-0.31033354,
0.20856902,
0.13377928
],
[
-0.08126166,
-0.35990371,
-1.16522879
],
[
-0.06937004,
0.25151396,
0.36500848
],
[
0.03685832,
0.41388207,
0.71754521
],
[
0.2518027,
-0.23336538,
0.96530592
],
[
-0.48613821,
0.75007744,
0.73367869
],
[
0.63064615,
0.44642307,
-0.59842871
],
[
-0.03502054,
0.14622335,
-1.18653415
],
[
0.15200426,
0.11755282,
-0.53983268
],
[
0.04927381,
0.72490089,
-0.21223971
],
[
-0.95343721,
0.38849256,
-0.38099713
],
[
-0.48748697,
0.45237658,
-0.29227443
],
[
0.60175778,
0.66093869,
0.41039654
],
[
-0.48881394,
-0.00297213,
0.49217853
],
[
-0.20350973,
-0.12035394,
0.19758902
],
[
-0.75980123,
0.14184822,
-0.80826764
],
[
-0.11169212,
0.22887212,
0.16861323
],
[
0.18686073,
-0.1252184,
-0.22311679
],
[
-0.01041704,
-0.03660874,
0.80010288
],
[
0.13434779,
-0.39375003,
0.19528735
],
[
-0.53625195,
-0.56844114,
0.37390167
],
[
-1.38199718,
0.43115569,
0.70658931
],
[
-1.19488956,
-0.86580828,
-0.7448612
],
[
-0.08097016,
-0.53183107,
0.17117548
],
[
-0.3698433,
0.14190016,
0.11175782
],
[
0.56364895,
-0.25153946,
0.55050925
],
[
-0.38304631,
0.34544537,
0.0374508
],
[
-0.07797128,
0.06947175,
0.00590483
],
[
0.13367203,
-0.18346665,
-0.72000211
],
[
0.92521594,
-1.02102853,
0.91858003
],
[
-1.00027061,
-0.96600202,
0.2787661
],
[
-0.00431642,
0.68451509,
-0.67108174
],
[
0.37090847,
0.07203397,
0.10616419
],
[
-0.31740701,
-0.53827327,
-0.76058248
],
[
0.1346294,
-0.37909873,
0.49634987
],
[
0.04813132,
-0.66443725,
0.30136706
],
[
0.11245172,
0.44736492,
-0.53920152
],
[
0.86218379,
-1.29308596,
-0.48334747
],
[
0.57005208,
0.37741259,
-0.09077461
],
[
1.86235147,
0.26738787,
-0.69648524
],
[
-0.46104256,
0.31659336,
0.15267267
],
[
-0.65117245,
-0.47095371,
-0.26537241
],
[
-0.48318024,
-0.73782918,
0.51034331
],
[
-0.02608612,
-0.34667765,
0.34822103
],
[
-0.74008108,
-0.20019037,
1.55885077
],
[
0.09891864,
0.56054781,
-0.05266968
],
[
-0.12477335,
0.61502605,
-0.91155531
],
[
1.33169183,
-0.13877609,
0.18138652
],
[
-0.56650391,
-0.0915003,
-1.72027448
],
[
-0.09928308,
-0.73671673,
0.48106902
],
[
-1.01253406,
0.57867179,
-0.10099815
],
[
-0.00737074,
0.27452901,
-0.67773554
],
[
0.96632365,
-0.08733115,
0.23129047
],
[
-0.60468921,
0.67876387,
1.30080332
]
] |
[
[
0.024483220951266548,
-0.006464682966618408,
0.0031039781229093314
],
[
-0.006464682966618408,
0.02880406013973463,
0.003826198772604135
],
[
0.0031039781229093314,
0.003826198772604135,
0.0207892283394877
]
] | true
| null | null | null | null | null | 2.633218
| 1.069852
| null |
CO_9795710949775295278245907
|
9795710949775295278245907194162690920260501704249453568516565741521903030716934049872085265542436626096178988282241720526016241834428883170304758160314925
|
381694935228828433598068356007473696452975866538663101370721898427287097256462362695271178277437726889034625911675184951010798508503678408138849668474370
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16078729,
1.63835121,
8.89378525
],
[
1.0137134,
10.41769894,
6.3892826
],
[
1.95624947,
5.66036307,
4.1256726
],
[
2.29945217,
7.01600516,
1.14045347
],
[
11.02209367,
5.45727361,
10.2197855
],
[
9.09573915,
8.69189039,
4.85795418
],
[
7.51620167,
0.05377515,
7.8467709
],
[
5.78964673,
2.53918162,
6.12925343
],
[
9.71462834,
2.5756562,
0.21713277
],
[
9.69550735,
0.72444209,
5.38656668
],
[
1.35528759,
9.85151028,
9.7340992
],
[
5.95824881,
6.42901352,
4.63891056
],
[
4.49592438,
10.19476793,
5.92247779
],
[
6.2224025,
2.73552682,
9.96972452
],
[
5.35343273,
6.36921559,
9.54496707
],
[
10.87203365,
5.95975915,
7.05073998
],
[
7.37568261,
5.0063824,
1.22172895
],
[
3.88925172,
0.98769792,
2.9460113
],
[
8.45221067,
7.77261208,
8.28685791
],
[
10.12887888,
6.03381295,
2.16562819
],
[
2.46149828,
2.04451687,
5.92403198
],
[
4.13348036,
9.4949812,
0.09155988
],
[
0.50291617,
2.773387,
3.46371786
],
[
9.12499703,
10.67408215,
10.72539176
],
[
2.70690305,
7.53602692,
7.04097708
],
[
3.06965465,
1.25562912,
11.1560365
],
[
2.88319007,
4.19077662,
8.51275307
],
[
3.82217908,
4.2387328,
0.64533452
],
[
7.26313621,
8.25376531,
0.38314254
],
[
7.40557903,
11.11254756,
2.24505299
],
[
3.37383928,
8.45086461,
3.72451586
],
[
8.49700466,
3.89288703,
4.80813112
],
[
1.03785872,
5.18820063,
8.50576773
],
[
7.58429862,
7.39252217,
5.13883811
],
[
5.76821145,
0.30091413,
6.651035
],
[
10.5893439,
10.07796173,
5.53561644
],
[
3.74135689,
8.31696959,
1.80282911
],
[
0.16251255,
4.85805445,
3.23144416
],
[
10.0359445,
2.45722625,
4.27212019
],
[
3.73676571,
6.08230784,
8.08187937
],
[
9.80267289,
7.60227658,
6.67115572
],
[
8.09559424,
9.52161063,
7.29196346
],
[
1.24661159,
6.39412394,
5.9755164
],
[
8.40839341,
8.65450672,
10.10004211
],
[
9.33193582,
0.75287247,
7.31064136
],
[
1.37660901,
8.59947512,
8.02002024
],
[
3.37329456,
6.00672036,
10.94096729
],
[
2.8492371,
11.32736548,
6.30897092
],
[
9.65162652,
4.7767895,
0.43731977
],
[
1.77755639,
3.84769357,
5.12819252
],
[
2.74419506,
3.29730239,
10.41947065
],
[
4.99524523,
1.40652039,
10.63602528
],
[
8.85491526,
0.7897454,
1.14202907
],
[
5.70011801,
3.90578369,
1.03085468
],
[
8.50391421,
9.65873219,
1.05830233
],
[
10.89997776,
9.79637547,
10.39514463
],
[
2.88401758,
5.25683335,
2.16503123
],
[
2.31886275,
8.58236342,
11.11109965
],
[
6.55569241,
4.37063914,
5.27710021
],
[
9.96549758,
7.5181209,
3.59155553
],
[
8.46887406,
10.59024608,
3.94391171
],
[
1.22845632,
0.95270864,
10.33495186
],
[
3.30878171,
10.7413875,
9.99881915
],
[
9.98629444,
6.33548955,
8.84497324
],
[
9.77789879,
4.69970414,
6.14129141
],
[
8.43571439,
6.93388506,
1.38805877
],
[
6.07832154,
9.78977193,
1.21169051
],
[
6.14888448,
6.0553127,
2.74451149
],
[
5.21906572,
8.47868625,
4.66381507
],
[
2.28678312,
8.92647611,
5.48271775
],
[
9.86878717,
1.16700223,
10.1268373
],
[
6.7388925,
6.19123389,
10.95688417
],
[
4.29918672,
8.869447,
7.30321812
],
[
0.5624874,
11.03050111,
8.21789788
],
[
4.98493567,
4.27585634,
9.56211525
],
[
2.10855897,
1.63253349,
3.87589418
],
[
1.57131687,
2.67770906,
7.77268481
],
[
0.30378889,
6.57228612,
0.50768569
],
[
3.37735065,
11.13304816,
1.29290821
],
[
5.91724195,
1.09341374,
2.75137199
],
[
4.35325927,
1.79156006,
4.91876339
],
[
6.66353501,
6.86475543,
8.22568434
],
[
7.48096938,
11.16751696,
9.72136002
],
[
3.75141176,
6.51270752,
4.81005816
],
[
0.4343674,
1.07716546,
5.72532717
],
[
1.65097607,
7.42267646,
3.0603046
],
[
8.74572388,
4.58099276,
2.78835901
],
[
10.91234805,
3.40414436,
9.97697577
],
[
3.30660916,
2.40649716,
1.5633233
],
[
7.74783525,
3.21741568,
11.14141039
],
[
11.16639522,
2.45035827,
1.72040254
],
[
3.78513654,
10.48013338,
3.86828219
],
[
7.92956239,
2.05089756,
5.46571991
],
[
5.35442576,
8.16851746,
10.58569692
],
[
6.51453736,
2.25254035,
8.05735746
],
[
4.0154534,
3.19668136,
6.93901973
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5728"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186604930126324315953014
|
11866049301263243159530142180446836391645569429960534944236933485400744626523341177219199239785725661113505058248345428231183612773132755266197013495794875
| 2025-04-16T16:55:24
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.649957
|
[
[
0.13400263,
0.03079821,
0.06097882
],
[
0.55104045,
-0.24041198,
-0.49043229
],
[
0.45589261,
0.22250075,
0.0595615
],
[
1.21948176,
-0.25403332,
-0.14996255
],
[
-0.54479766,
0.1298929,
0.71782335
],
[
-1.25444485,
-0.58048748,
0.33572863
],
[
1.0964633,
0.50843108,
0.48363885
],
[
-0.29006167,
-0.36441187,
-1.02161467
],
[
-1.42988211,
1.26327825,
-0.24636384
],
[
0.00007655,
-0.47771533,
-0.18610451
],
[
0.5767296,
-0.07561094,
0.09561916
],
[
-0.28174278,
1.23932238,
-1.18445786
],
[
-1.17579992,
-1.75569754,
-0.30801208
],
[
0.50401517,
0.90991102,
1.2450595
],
[
0.54217301,
0.64923448,
0.61134002
],
[
0.99860808,
0.95487723,
-1.23107376
],
[
-0.47296811,
-1.19612804,
0.47903214
],
[
-0.15964755,
0.51300828,
-0.19362601
],
[
1.3860067,
0.19882679,
0.22170533
],
[
-1.10986603,
0.19922924,
0.20109668
],
[
0.17674969,
-0.50016169,
0.05392489
],
[
0.44892095,
-1.35814284,
0.31636789
],
[
0.63229394,
-0.47862095,
-0.06594453
],
[
-0.84945918,
-1.30949839,
-1.02049991
],
[
-0.26280941,
-0.61114191,
1.03253707
],
[
-0.64924932,
0.08030432,
0.11470206
],
[
-0.73845113,
0.14953515,
0.62167476
],
[
0.19535209,
1.20426088,
0.82782227
],
[
0.31319757,
-0.74127786,
-1.47282887
],
[
-0.63726078,
-0.73673525,
0.95410214
],
[
-0.04412363,
-0.10892611,
-0.58952426
],
[
0.27902102,
1.09210707,
-1.25372541
],
[
-0.50469929,
-0.31759028,
-0.70609422
],
[
-0.11893231,
-0.04523732,
0.21442062
],
[
0.64444856,
0.9993301,
0.71760577
],
[
0.29441796,
0.87482905,
0.66059745
],
[
0.24356175,
0.60713287,
0.4459732
],
[
0.87498513,
0.35471323,
0.61698884
],
[
-0.15448521,
-0.68848638,
0.2350551
],
[
-0.89943724,
0.54655549,
-0.89216858
],
[
0.830335,
-0.62510893,
-0.54237632
],
[
-0.42848884,
0.16598429,
-0.21004273
],
[
-0.48611171,
-0.54993921,
-0.01627356
],
[
0.18506778,
0.75341858,
0.29692046
],
[
-0.9702387,
0.3614406,
-0.22329524
],
[
-0.90493419,
0.87291206,
0.18359258
],
[
-0.14545016,
-0.25791722,
0.0886848
],
[
-0.22593399,
0.84857015,
0.62190017
],
[
0.93422033,
-0.3682809,
-0.11359901
],
[
0.03925889,
1.00820241,
-0.45703976
],
[
-0.90664323,
-0.0011142,
-0.94397965
],
[
0.70703969,
-0.78203724,
-0.13164586
],
[
0.1086324,
0.06940811,
0.04401015
],
[
0.8183264,
0.68332686,
-0.34509599
],
[
0.65481382,
0.60616227,
0.23528381
],
[
-0.91869348,
0.07963025,
-0.33666243
],
[
-0.00172812,
0.54779291,
0.25445761
],
[
-0.26820377,
0.34570868,
-0.45775048
],
[
0.07025164,
-0.63066361,
0.55966337
],
[
0.57240529,
-0.52041397,
-0.33003494
],
[
-0.25685268,
0.40484634,
-0.51447349
],
[
0.46790648,
0.02798245,
0.00214517
],
[
-0.14665787,
-0.76579715,
-0.17351312
],
[
0.31888987,
-0.72228449,
0.95622659
],
[
0.03714876,
-0.1652566,
0.51131576
],
[
0.14992457,
1.31284004,
0.77936372
],
[
-0.99425658,
0.3489509,
0.03085188
],
[
0.22456936,
-0.22125012,
-0.1083799
],
[
0.1554907,
-0.28663681,
0.21937011
],
[
-0.22247997,
0.15734425,
-1.41551246
],
[
0.06485374,
0.09692447,
-0.27524169
],
[
-1.14255342,
-0.12852224,
-0.64603425
],
[
0.19311857,
0.58094761,
-0.47096933
],
[
0.22910819,
-0.51034118,
1.54353388
],
[
0.14683218,
-0.61820229,
0.12684001
],
[
-0.21251577,
0.18413153,
-0.30885768
],
[
0.49055459,
0.24978713,
0.04094351
],
[
0.40558018,
0.06128887,
0.00227054
],
[
-0.40028137,
0.12731615,
0.33988564
],
[
1.19035437,
-0.38658833,
0.13644845
],
[
0.53767115,
0.61660858,
1.57929767
],
[
-1.359639,
-0.88017379,
0.54071969
],
[
0.58067254,
0.12370866,
-0.71795017
],
[
-0.16210479,
0.56965759,
0.26806515
],
[
-0.2481782,
-0.3188768,
-0.92477981
],
[
-0.29231112,
-0.66081062,
0.21769855
],
[
-0.41023736,
-0.21801789,
-0.05177585
],
[
0.03497698,
-0.46883265,
-1.05440458
],
[
-0.55516847,
-0.52154422,
0.59302224
],
[
-0.29646019,
-0.27290851,
-0.24525935
],
[
0.79294484,
0.18228982,
1.41816601
],
[
0.13140325,
0.1710636,
0.40633611
],
[
-0.57102525,
-0.96026377,
0.69412252
],
[
0.45749905,
0.31330448,
0.54894455
],
[
-0.09993901,
-0.16384647,
-1.1895229
],
[
1.07185628,
-0.81627557,
-1.22043271
]
] |
[
[
0.03052086119293347,
-0.0054554998971559085,
0.002177937622293883
],
[
-0.0054554998971559085,
0.0216931726494957,
0.005592593490426746
],
[
0.002177937622293883,
0.005592593490426746,
0.03449715340522338
]
] | true
| null | null | null | null | null | 2.135381
| 1.00463
| null |
CO_5645306404513429105465531
|
5645306404513429105465531261887207183564198740330686124548577005648995855634934811462598384911142175643856618403438396392758058200004585448165119248008995
|
2258617927757259193142440695496493707013387830327544811441597725362856255110226083980824918324747060360167159297362318329502055512528172289058238921661999
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32213316,
1.46362903,
8.52040449
],
[
1.08218479,
10.31584537,
6.39542979
],
[
1.89253717,
5.60096631,
4.11530686
],
[
2.17979024,
6.9964064,
1.01819345
],
[
10.85161316,
5.39884599,
10.231654
],
[
9.28671833,
8.70910666,
4.81651714
],
[
7.44318634,
0.14015029,
7.97699049
],
[
5.76032529,
2.53562629,
6.24599765
],
[
9.76602882,
2.49177526,
0.13684455
],
[
9.67675955,
0.74841769,
5.40358842
],
[
1.36027259,
9.96776983,
9.73609048
],
[
6.07064702,
6.35055083,
4.68418492
],
[
4.58796803,
10.26284958,
5.89730239
],
[
6.19776832,
2.81903093,
10.0037543
],
[
5.33159354,
6.43819692,
9.45972772
],
[
10.89311931,
6.0908663,
7.1712898
],
[
7.37085656,
5.01984587,
1.18525629
],
[
3.8549216,
0.91646224,
2.96594995
],
[
8.27770579,
7.92066223,
8.2145483
],
[
10.16286142,
6.10022802,
2.16511518
],
[
2.35009481,
2.10669197,
5.92313717
],
[
4.12916075,
9.5465233,
0.17929321
],
[
0.47524714,
2.8021192,
3.24048333
],
[
9.29188382,
10.65568001,
11.03254178
],
[
2.97423729,
7.59287305,
6.94343304
],
[
3.00412804,
1.20402494,
11.02265936
],
[
2.91688642,
4.19826296,
8.63547035
],
[
3.70969476,
4.12675424,
0.71432526
],
[
7.20397069,
8.18484663,
0.46146622
],
[
7.42739691,
11.08943154,
2.22573735
],
[
3.50834779,
8.39843009,
3.71092674
],
[
8.5913456,
3.89010563,
4.92794237
],
[
1.0201069,
5.51164912,
8.87079034
],
[
7.72429143,
7.41884729,
4.92817066
],
[
5.88044357,
0.2803903,
6.50364343
],
[
10.75971758,
10.16356022,
5.22208142
],
[
3.82001933,
8.10183988,
1.71364435
],
[
0.07895111,
4.81012331,
3.10921711
],
[
10.18141696,
2.4485537,
4.33957917
],
[
3.77017757,
6.05913472,
8.17487006
],
[
9.82078125,
7.81593979,
6.72196581
],
[
7.98004959,
9.68308721,
7.36096824
],
[
1.29321819,
6.43225366,
6.04472127
],
[
8.3260338,
8.54440716,
10.12041525
],
[
9.37624422,
0.82439479,
7.38549502
],
[
1.74876959,
8.6352884,
8.06799851
],
[
3.44211603,
5.9809487,
11.10055478
],
[
2.87174904,
0.00245953,
6.30189585
],
[
9.49967832,
4.79160878,
0.54913564
],
[
1.6877271,
3.68904258,
4.90634099
],
[
2.79657916,
3.29447883,
10.4389653
],
[
4.76729613,
1.65589412,
10.40567171
],
[
8.72636009,
0.78887586,
1.10801073
],
[
5.60541316,
3.83803807,
0.92447676
],
[
8.51489039,
9.54864702,
1.24574431
],
[
11.14972209,
9.91888406,
10.94411418
],
[
2.60591109,
5.01302526,
2.18024557
],
[
2.26200392,
8.6066678,
11.12237232
],
[
6.55594472,
4.41783442,
5.42440387
],
[
10.09877592,
7.6943762,
3.43702442
],
[
8.47601202,
10.66863535,
4.15991107
],
[
1.24396761,
0.81739177,
9.95579846
],
[
3.30762701,
10.72423558,
10.03089639
],
[
9.73156274,
6.37718751,
8.82544551
],
[
9.84782535,
4.8247953,
6.12923587
],
[
8.36627399,
6.79883001,
1.40665306
],
[
6.10803646,
9.73135122,
1.23662425
],
[
6.17393162,
5.9554742,
2.82868315
],
[
5.21909597,
8.47128329,
4.74328315
],
[
2.44243541,
8.91962026,
5.52778931
],
[
9.946721,
1.03770192,
10.08803177
],
[
6.81352727,
6.18013943,
10.98404791
],
[
4.45061489,
8.86296344,
7.31922553
],
[
0.22236816,
10.75198901,
8.09616831
],
[
5.08502014,
4.38393244,
9.4622115
],
[
1.84912652,
1.39333154,
3.88856458
],
[
1.45301641,
2.81754246,
7.83282218
],
[
0.19983844,
6.44191131,
0.5699631
],
[
3.48641174,
11.16505018,
1.19846847
],
[
5.79932965,
0.86723477,
2.57099783
],
[
4.3281114,
1.90987864,
4.78839878
],
[
6.72007298,
6.86640059,
8.01988259
],
[
7.47123468,
11.18388295,
9.90009604
],
[
3.7643552,
6.30603396,
4.69603212
],
[
0.4262568,
1.11487905,
6.33038785
],
[
1.74593686,
7.40879311,
3.06024501
],
[
8.70657915,
4.70782392,
3.11326504
],
[
10.84833586,
3.44758492,
10.02644286
],
[
3.24863313,
2.31065199,
1.48053918
],
[
7.81533536,
3.18590299,
11.16838877
],
[
11.19802721,
2.28578465,
1.42022914
],
[
3.80871685,
10.4026951,
3.83282093
],
[
7.85837372,
2.10544187,
5.37816332
],
[
5.27089853,
8.22934571,
10.39949586
],
[
6.67022726,
2.23202151,
8.1488872
],
[
3.89571568,
3.18772104,
7.17363932
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5077"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186681514809202781851672
|
11866815148092027818516725200656448005782514741451407234191454236331892017184271229922062341819389559174900772067368083123649054904272899145091263964268667
| 2025-04-16T17:33:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.900877
|
[
[
-0.05660626,
-0.58740228,
-0.7282613
],
[
-1.16230931,
0.27900461,
-0.98940329
],
[
0.19508958,
-0.82539718,
-0.4908359
],
[
-0.71448983,
0.55888453,
-1.26941178
],
[
0.53861631,
0.43321332,
-0.13529859
],
[
-1.41310983,
0.48793336,
0.8229429
],
[
-0.04933797,
-0.3185496,
-0.91012768
],
[
0.21295747,
0.05491312,
1.58199459
],
[
0.92825763,
0.99569436,
0.95709324
],
[
1.15772361,
-0.90874794,
-0.1691418
],
[
-0.6724461,
0.37519685,
-0.33202216
],
[
0.86130308,
-0.06609956,
-0.20240824
],
[
1.2355552,
-0.01232967,
-0.16985889
],
[
-0.76067933,
0.51275569,
0.05755443
],
[
0.56692684,
0.47104801,
0.22472292
],
[
-0.07152393,
-1.14705741,
0.68613107
],
[
1.00237331,
1.53077417,
1.12406238
],
[
0.02996488,
-0.10847857,
0.83017976
],
[
0.2720742,
-0.3251874,
0.25166986
],
[
-0.63065347,
-0.3888154,
-0.92002156
],
[
0.43665624,
-1.42080983,
0.28833186
],
[
0.91395643,
-0.94675681,
-1.27280589
],
[
0.2711577,
0.27516996,
1.21301692
],
[
0.15879137,
-0.35029882,
1.45225307
],
[
-0.40492266,
0.41213476,
-0.13197265
],
[
0.33564499,
0.07114869,
-0.03628355
],
[
0.06125244,
-0.28636751,
1.08705128
],
[
0.66964523,
0.65144091,
-0.49463604
],
[
0.48220843,
0.18614056,
1.06409112
],
[
0.17187649,
-0.89312912,
-0.44196058
],
[
0.34195893,
0.90978718,
0.25163788
],
[
0.44242613,
1.42884482,
0.12125392
],
[
-0.60622833,
-0.19370149,
-0.13226505
],
[
0.46625093,
0.34507546,
-0.05310155
],
[
0.21099879,
0.77580579,
-0.00498564
],
[
0.23484822,
1.05586003,
0.1804858
],
[
-0.11917663,
-0.58455824,
1.70623208
],
[
0.51122592,
-0.34509605,
0.78247571
],
[
-0.40796713,
0.00677536,
-0.16521341
],
[
0.41692776,
0.90531689,
0.02305179
],
[
0.18416865,
-0.65200077,
-1.16524082
],
[
-0.18977015,
0.40105357,
0.05044494
],
[
0.19187192,
0.34595169,
-1.04642556
],
[
0.3638147,
-0.50430457,
-0.79559798
],
[
-0.34813315,
0.11736062,
0.60670338
],
[
0.13197459,
0.46952938,
-0.22695476
],
[
0.21268529,
-0.48195689,
-0.67860274
],
[
0.12145493,
-0.15458173,
0.02487471
],
[
-0.20817301,
0.17537453,
0.21228911
],
[
-0.50465803,
1.42242379,
-0.58607153
],
[
-0.14716762,
-0.23363657,
-0.03178768
],
[
0.56710396,
0.27670885,
0.56242143
],
[
0.63209704,
0.21945183,
-0.40306041
],
[
-0.92706657,
-0.73090482,
-0.63313485
],
[
-0.50623405,
0.33771763,
-0.69457897
],
[
-0.20874497,
-0.45807772,
0.29381065
],
[
-0.00953095,
-0.22782366,
0.12156932
],
[
0.39209544,
-0.37523394,
0.64879083
],
[
-0.52333294,
0.07007888,
-0.79769869
],
[
1.0112682,
-0.80143678,
-0.72799049
],
[
-0.19422848,
0.33123376,
0.56810058
],
[
-0.11681564,
-0.25018376,
-0.44172622
],
[
0.03786167,
0.55440318,
0.17242125
],
[
0.01050175,
-0.26724842,
-0.18600663
],
[
0.00369105,
0.24399575,
0.00557578
],
[
0.26972801,
0.28751265,
-0.05056786
],
[
-0.32173874,
-0.79908778,
-0.23045947
],
[
-0.22262009,
-0.22941282,
0.70756756
],
[
-1.06249162,
-0.50595584,
-0.17398248
],
[
0.50403522,
-0.51974332,
-0.8739312
],
[
-0.44357752,
0.37912855,
0.97024542
],
[
0.72764345,
-0.16494372,
-0.68576674
],
[
-0.17874008,
-0.40339038,
0.30141148
],
[
-0.20533738,
-0.11473525,
0.89489407
],
[
-0.04712145,
0.37181991,
0.03437246
],
[
-0.27864068,
0.37259808,
-0.36754587
],
[
0.3719575,
0.91375044,
-0.01781517
],
[
-0.85333135,
-0.18725022,
-0.27659581
],
[
-0.37844114,
0.8224204,
0.68805421
],
[
0.61759823,
-0.30199572,
0.29898742
],
[
-0.48808946,
-0.41560623,
-0.58839855
],
[
-0.65623672,
-0.59706683,
0.66034899
],
[
0.7439441,
-0.19203023,
-1.00326787
],
[
-0.42314082,
0.43390434,
-0.27004081
],
[
-0.59801837,
0.22188075,
-0.42308596
],
[
-0.23803106,
0.3662252,
1.19158968
],
[
0.20460978,
-0.39045898,
0.7389376
],
[
-0.28619456,
-0.5380171,
-1.38262396
],
[
-0.5713604,
-1.15241867,
-0.42767569
],
[
-0.58853353,
-0.08246389,
-0.30336967
],
[
-0.4952458,
-0.3770219,
-0.24119171
],
[
-0.18900628,
-0.0776678,
-0.05749438
],
[
0.72746758,
-0.90952585,
-0.3956474
],
[
-1.17416849,
0.86870293,
-0.01579707
],
[
-0.09393995,
-0.41598002,
0.75202037
],
[
-0.42281343,
0.44836288,
0.01438224
]
] |
[
[
0.051723005431586935,
0.0020113409583962893,
0.001870401166198318
],
[
0.0020113409583962893,
0.028551093553692678,
0.007411816597392707
],
[
0.001870401166198318,
0.007411816597392707,
0.033942584696340115
]
] | true
| null | null | null | null | null | 2.147449
| 0.959412
| null |
CO_6258892416586483172376876
|
6258892416586483172376876378222093493449339157502212214022976252057261349834897156368618528860366052280823264675644940851179763717622034087921091971429562
|
2033743418572606670228834773589700726451542739350402940993245476504822908497199861205926171706576492135691648479220547824975533435357708605801265671882638
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23853489,
1.45487287,
8.47680192
],
[
1.08629572,
10.30962148,
6.49435365
],
[
1.91275861,
5.6603804,
4.19191207
],
[
2.41565495,
7.02226406,
1.1336895
],
[
11.29544889,
5.05561372,
10.28207152
],
[
9.28339742,
8.57807088,
4.76815287
],
[
7.51358863,
0.56325838,
8.31444933
],
[
5.90655388,
2.62764547,
6.08218786
],
[
9.63847473,
2.32986669,
11.29238017
],
[
9.61378786,
0.71881482,
5.31075068
],
[
1.43651118,
9.78335737,
9.75659334
],
[
6.02473877,
6.48647214,
4.43170372
],
[
4.4241332,
10.67373173,
6.03949449
],
[
6.04086741,
2.69824806,
10.08066734
],
[
5.17846356,
6.41339676,
9.62505499
],
[
10.87308492,
6.14683621,
7.14630134
],
[
7.22687167,
4.7763847,
1.14124858
],
[
3.91233058,
1.04430297,
2.96931256
],
[
8.3427825,
8.03889312,
8.37911252
],
[
10.22716376,
5.97367342,
2.0595598
],
[
2.38469254,
2.15592035,
5.95655594
],
[
4.24238579,
9.72477373,
0.22684424
],
[
0.71190934,
2.6821141,
3.01870408
],
[
9.24233776,
10.39609654,
10.98273968
],
[
2.98630564,
7.52663528,
6.86246822
],
[
2.57076047,
1.22029395,
11.19056115
],
[
2.8603566,
4.12412544,
8.54862005
],
[
3.59355021,
4.19127898,
0.6477987
],
[
7.15464884,
8.07037693,
0.50470964
],
[
7.3960792,
11.1275591,
2.28921354
],
[
3.59408145,
8.50945663,
3.75914338
],
[
8.68228474,
3.80178713,
4.73253956
],
[
1.03084482,
5.22593222,
8.41764104
],
[
7.68792425,
7.35319402,
5.06328247
],
[
6.02232716,
0.26814736,
6.82656272
],
[
10.62944814,
10.01685319,
5.43548689
],
[
3.71348042,
8.56831387,
1.69990671
],
[
0.27598152,
4.79598584,
3.07073708
],
[
10.3334763,
2.30535248,
4.23241929
],
[
3.58097429,
6.06119081,
8.14384725
],
[
9.76964487,
7.88549315,
6.88916121
],
[
8.01904941,
9.94953786,
8.07728591
],
[
1.27700832,
6.38648431,
6.05048087
],
[
8.2862596,
8.7148146,
10.34834339
],
[
9.32774298,
1.11461824,
7.20114498
],
[
1.70680164,
8.62103854,
8.02034495
],
[
3.81194589,
6.17283277,
11.32735279
],
[
2.80402506,
0.16784741,
6.7270862
],
[
10.04673442,
4.44125091,
0.46768829
],
[
2.03702486,
3.68842206,
4.78021114
],
[
2.05528674,
4.18043727,
10.56692057
],
[
3.88585818,
2.23169182,
10.20954381
],
[
8.62680019,
0.71321836,
1.00252298
],
[
5.56873079,
3.71059399,
0.80216565
],
[
8.56273724,
9.46595319,
1.432727
],
[
11.06587038,
9.88483582,
10.82635517
],
[
2.91301908,
5.2472422,
2.23449396
],
[
2.34758724,
8.48357517,
10.91260319
],
[
6.76676625,
4.40690854,
5.43997633
],
[
10.07348644,
7.43903293,
3.5053006
],
[
8.49787273,
10.59988866,
4.0230817
],
[
0.92715054,
0.93167794,
10.22011213
],
[
3.16380368,
10.78944916,
10.11227101
],
[
10.0826099,
6.34481457,
9.0764072
],
[
9.86825117,
4.78602648,
6.06166382
],
[
8.4675945,
6.60001996,
1.21230424
],
[
6.11239528,
10.00856143,
1.15142478
],
[
6.22379615,
5.82640297,
2.61297891
],
[
5.56133826,
8.32443486,
3.87657894
],
[
2.2908272,
9.04476863,
5.43967735
],
[
9.42913215,
0.76985229,
9.71891205
],
[
6.49321141,
6.09829022,
11.15027055
],
[
4.51211385,
8.85096771,
6.75375438
],
[
0.31478909,
10.77126262,
8.23895951
],
[
4.88740557,
4.37131517,
9.5133694
],
[
1.96379472,
1.26923602,
3.92563793
],
[
1.56890209,
2.53996494,
7.87902205
],
[
0.51788557,
6.37388336,
0.66070634
],
[
3.44685189,
11.28537998,
1.2554091
],
[
5.84452447,
1.08531084,
2.52696371
],
[
4.44551932,
1.75796601,
4.97532629
],
[
6.69765724,
7.06917837,
8.29147652
],
[
6.4569471,
0.76527708,
10.05608312
],
[
3.82356253,
6.53790615,
4.9640143
],
[
0.43858766,
0.99380376,
6.23840685
],
[
1.92160891,
7.39186076,
3.07095755
],
[
8.67141947,
4.5148556,
2.82692287
],
[
10.77229372,
3.12344385,
9.80318839
],
[
2.93185072,
2.56957246,
1.74134409
],
[
7.83598075,
3.21902459,
11.06242246
],
[
11.28366412,
2.1562037,
1.34128087
],
[
4.05960297,
10.54440433,
4.02220332
],
[
7.77132153,
2.07621752,
5.22730559
],
[
5.49892546,
8.27935322,
10.59231984
],
[
6.7078553,
2.58097123,
8.03213754
],
[
3.98285002,
3.15980899,
7.02664361
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2162"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186336985864145681087755
|
11863369858641456810877559702276252808469434651003476464801381954964360661039649010886493033237012482210188774028520443487262065841190580005579339859154033
| 2025-04-16T17:11:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.93271
|
[
[
-0.03348083,
-1.00827362,
-0.06279468
],
[
0.95221718,
-0.21779307,
0.33734705
],
[
-0.01776598,
0.11144661,
0.81748844
],
[
-0.76719341,
0.12511416,
-1.20033827
],
[
-0.53168305,
-0.11489392,
0.22149072
],
[
-0.70154216,
-0.11740465,
0.04248496
],
[
0.01368692,
-0.32970749,
0.07275545
],
[
0.67931444,
-0.8529656,
-0.22921712
],
[
0.70327193,
-0.96732125,
-0.86337962
],
[
-0.77295268,
-0.20907145,
0.73398279
],
[
0.07574091,
0.49732563,
-0.59089507
],
[
0.62294996,
-0.04439578,
-0.29737123
],
[
-0.65941434,
-0.50041964,
1.65333188
],
[
0.27309486,
-0.36136848,
0.19916566
],
[
0.67137685,
-1.0986541,
-1.1919347
],
[
1.00608703,
2.24500114,
1.32491398
],
[
-0.03421519,
0.75408938,
0.34285769
],
[
-0.13486822,
0.40218678,
-0.30995076
],
[
-0.84296316,
-0.55985222,
0.04473803
],
[
-0.47297005,
-0.71667418,
-0.68051678
],
[
-0.65854799,
-1.42306316,
-0.68674767
],
[
0.06758017,
0.91145427,
0.19270826
],
[
0.2344168,
-0.48553602,
-0.58118671
],
[
0.2701706,
0.62143054,
0.14616461
],
[
-0.72233578,
1.02017982,
0.63224347
],
[
-0.23319221,
-1.23015172,
0.82077258
],
[
0.22582003,
1.05754775,
-0.36228225
],
[
0.51167073,
0.53267724,
0.99993149
],
[
-0.2193922,
-0.30611901,
0.00531137
],
[
-0.19924086,
-0.22047933,
0.0601808
],
[
-0.22513728,
0.61883761,
0.32945949
],
[
-1.50304987,
-0.01596096,
-0.79610596
],
[
-0.18966191,
-0.19160893,
0.13708267
],
[
0.01085104,
-0.1350045,
0.47670008
],
[
-0.50748295,
0.0862109,
-0.67913917
],
[
0.96622596,
0.63966127,
0.09225347
],
[
-0.71487819,
-0.56544176,
1.11656561
],
[
0.66023557,
-0.58753246,
0.10104662
],
[
0.02653388,
-0.36771343,
-0.01553281
],
[
-0.33304922,
0.16568869,
0.35437613
],
[
0.17724509,
-0.10109477,
-0.69451817
],
[
-0.07435769,
0.61606269,
0.18393893
],
[
0.25983424,
-0.53555497,
-0.8717445
],
[
-0.50657914,
0.03745516,
0.23760538
],
[
-0.22889991,
-0.45177799,
0.36613859
],
[
0.66183101,
-0.47957454,
-0.14317931
],
[
-0.24719283,
-0.19494669,
0.34708397
],
[
0.0857042,
-0.36703289,
-1.06031184
],
[
-0.28937128,
-0.14134673,
-0.11033377
],
[
0.5739493,
0.97295767,
0.44585224
],
[
0.08565915,
-0.40149178,
-0.4726799
],
[
-0.00053045,
0.30754225,
-1.02510517
],
[
-0.38215562,
0.67986135,
0.46413995
],
[
0.72372231,
0.43915559,
0.52356673
],
[
-0.31739153,
0.70214159,
-0.2142795
],
[
0.57031961,
-0.19961359,
-0.24388472
],
[
-0.05418308,
-0.85339129,
0.35823126
],
[
0.07285539,
0.47271598,
-0.29120825
],
[
0.56990017,
0.45580523,
-0.00040481
],
[
0.26819415,
0.93289802,
0.62567403
],
[
0.20308983,
0.13190365,
0.35697162
],
[
0.65229169,
0.04209878,
0.22249407
],
[
-0.30716443,
-0.27595845,
-0.27896057
],
[
0.70644962,
-0.35757038,
0.0694024
],
[
-0.50556198,
-0.99291218,
-0.11538455
],
[
-0.45325785,
-0.11901524,
-0.1358465
],
[
0.66216314,
-0.06961576,
0.1513716
],
[
0.26496903,
-0.03021442,
-0.3701703
],
[
-0.39266187,
-0.5676899,
-0.28247741
],
[
-0.13197712,
-0.24215985,
0.20587786
],
[
0.13748688,
-0.05862751,
-0.53986142
],
[
-0.27307112,
-0.07242946,
0.29818696
],
[
0.06849181,
0.55322032,
-0.04603755
],
[
0.02968358,
0.68733702,
0.36205635
],
[
-0.17642616,
-0.50590163,
0.50410821
],
[
-0.30590326,
0.25176636,
0.77522907
],
[
-0.08471166,
0.1513744,
0.0925288
],
[
0.17436242,
0.331572,
-0.15367533
],
[
-0.03552441,
0.27667245,
-0.48922883
],
[
-0.36595051,
-0.23934198,
-0.02941283
],
[
0.896419,
0.27053336,
-0.4212051
],
[
0.23585088,
0.56895831,
0.20874414
],
[
-0.09598698,
0.36105236,
-0.15326062
],
[
-0.66054044,
-0.63577135,
-0.30950621
],
[
0.15428297,
0.6148245,
-0.72142576
],
[
0.4438724,
-0.19398576,
-0.39538798
],
[
-0.38534511,
0.22064301,
-0.86989391
],
[
-0.71699542,
0.14204463,
0.26008188
],
[
-0.1856523,
0.55057935,
0.31903694
],
[
1.0502512,
0.11323817,
0.50730738
],
[
-0.2881785,
0.02016532,
0.15508666
],
[
0.33362401,
-0.40862423,
-0.20666097
],
[
0.05012975,
-0.20369288,
-0.49197831
],
[
0.03491757,
0.19338395,
-0.38918296
],
[
0.00333637,
0.07442515,
-0.29831868
],
[
-0.07924865,
0.34596305,
1.03501365
]
] |
[
[
0.05731557061052829,
0.0005555138106781192,
-0.007073348158295634
],
[
0.0005555138106781192,
0.044313454102550345,
0.002106154581331412
],
[
-0.007073348158295634,
0.002106154581331412,
0.03539886573908494
]
] | true
| null | null | null | null | null | 2.794215
| 0.825661
| null |
CO_6467023005061947423490684
|
6467023005061947423490684189806024974912089235027305098412202816460143745338179819987541504133313007790547857177029449510433568313018048791326459701142627
|
614153300007909287026651369331391567617379123548737682569519197347766492996921669139444995901115214154676102909416754371857845085652291332060564382089110
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25713394,
1.48983383,
8.4000595
],
[
1.0027234,
10.25486972,
6.43352223
],
[
1.96969969,
5.70606183,
3.91947964
],
[
2.31458856,
7.12651972,
0.94195089
],
[
11.23514713,
5.11353265,
10.19802449
],
[
9.23240118,
8.46856941,
4.71994065
],
[
7.60495817,
0.38889953,
8.43030328
],
[
5.86706767,
2.69816615,
6.4449687
],
[
9.56021177,
2.42380475,
0.05053546
],
[
9.72995813,
0.66614657,
5.3964721
],
[
1.31221604,
9.63182428,
9.75736568
],
[
5.80035395,
6.51559803,
4.34643661
],
[
4.55446689,
10.80528118,
5.98311592
],
[
5.74781089,
2.48823636,
10.26246007
],
[
5.18237406,
6.54949333,
9.74841477
],
[
10.89838415,
5.97843671,
6.95434045
],
[
7.14206364,
4.6923465,
1.24264625
],
[
4.13134044,
1.20420836,
3.02079109
],
[
8.47676113,
7.81830869,
8.42351722
],
[
10.17554689,
5.83929713,
2.12592933
],
[
2.56236222,
2.21014856,
6.00400886
],
[
4.66545785,
10.0684832,
0.01798022
],
[
0.80717988,
2.67513986,
3.16803753
],
[
9.38213275,
10.28430378,
11.17209126
],
[
3.07509352,
7.53479709,
6.60944161
],
[
2.18523987,
1.23987504,
0.17794148
],
[
2.78384713,
4.27911087,
8.55555499
],
[
3.47628006,
4.16499668,
0.43040364
],
[
7.33500578,
8.02759099,
0.5796255
],
[
7.57587952,
11.0837952,
2.36676035
],
[
3.43420222,
9.01022279,
3.26607973
],
[
8.76567851,
3.67164129,
4.83299257
],
[
0.94726196,
5.28320152,
8.32404977
],
[
7.47864478,
7.56345667,
4.63672747
],
[
6.13007051,
0.37676819,
6.95903474
],
[
10.47595424,
9.96876196,
5.51863616
],
[
3.55509295,
8.78021024,
1.15390142
],
[
0.24724378,
4.80601125,
3.1849078
],
[
10.38087246,
2.2482742,
4.2278638
],
[
3.68367237,
6.24658011,
8.07270753
],
[
9.56118498,
7.59911711,
6.65174004
],
[
8.03084291,
9.79282026,
8.17129604
],
[
1.19559972,
6.58237282,
5.87723232
],
[
8.61070747,
8.48222061,
10.4088194
],
[
9.36435816,
1.09697801,
7.39577036
],
[
1.72960962,
8.80852222,
7.75460285
],
[
3.80204058,
6.2249478,
11.22403012
],
[
2.88867538,
0.23128678,
6.85948005
],
[
9.84182544,
4.38968819,
0.43961264
],
[
1.95712581,
3.66835232,
4.65250376
],
[
1.85594861,
4.3246858,
10.49528756
],
[
3.69328697,
2.18765329,
10.71155475
],
[
9.01635298,
0.55828867,
1.19519197
],
[
5.37530612,
3.64020258,
0.69921016
],
[
8.66339849,
9.28732775,
1.51390606
],
[
11.22294713,
9.94917475,
11.18712048
],
[
2.775467,
5.38245802,
2.04001383
],
[
1.64852345,
7.85496432,
10.52331992
],
[
6.68833981,
4.20254463,
5.44885236
],
[
10.13211891,
7.21420229,
3.53965984
],
[
8.47595605,
10.56912949,
4.08911192
],
[
0.81686551,
0.99919402,
10.08295228
],
[
2.90508839,
10.70057155,
10.44819084
],
[
9.93753885,
6.3141219,
8.92352476
],
[
10.01307274,
4.65089179,
5.97334317
],
[
8.34101237,
6.5344674,
1.49552523
],
[
6.21788836,
9.88798985,
1.30863771
],
[
6.01219752,
5.41961645,
2.76998281
],
[
5.1362041,
8.17961703,
3.51136145
],
[
2.35921419,
9.30507606,
5.09434073
],
[
9.05946589,
0.71053643,
10.03457102
],
[
6.65513902,
6.04384175,
11.10680858
],
[
4.56879242,
8.85912918,
6.57522059
],
[
0.12803277,
10.59785999,
8.2813658
],
[
4.60862577,
4.35786133,
9.58706621
],
[
2.09802487,
1.26078837,
3.86617411
],
[
1.63112285,
2.68324944,
7.80683695
],
[
0.26636296,
6.18958635,
0.6809987
],
[
3.56494003,
0.02795771,
1.49627196
],
[
6.17209658,
1.15000099,
2.68456038
],
[
4.4388717,
1.67446982,
5.19828302
],
[
6.78589507,
6.83942448,
8.43819636
],
[
6.05395247,
0.40276113,
10.16897937
],
[
3.81815958,
6.4012167,
5.02533414
],
[
0.34685738,
0.91120204,
6.31266221
],
[
1.9085447,
7.59396987,
2.9940052
],
[
8.72263369,
4.30935103,
2.95794698
],
[
10.62941845,
3.12307859,
9.65199269
],
[
2.890563,
2.58614045,
1.76974976
],
[
7.56750517,
2.95797984,
11.19632166
],
[
0.336966,
2.09283174,
1.24653228
],
[
4.29142382,
10.75272713,
3.99589973
],
[
8.01531723,
1.94267814,
5.46638948
],
[
5.52132444,
8.38653213,
10.61597288
],
[
6.55646372,
2.50670398,
8.38959972
],
[
3.97090822,
3.41662057,
6.89943042
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_978"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186302873443540388718749
|
11863028734435403887187496245971008134218523696317183469945346484275220087493749601487589796578010830885667294414250554336624138243241892802067588658451466
| 2025-04-16T18:08:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.528189
|
[
[
-0.7092443,
-0.85907637,
1.11617157
],
[
0.23977947,
-1.5990748,
1.17509606
],
[
-0.42496095,
0.65190385,
0.10866129
],
[
0.2612505,
-0.80180676,
-0.23696287
],
[
-0.40694009,
-0.24584066,
0.58021617
],
[
0.29352495,
0.2633343,
-0.31984456
],
[
0.23773991,
0.21680623,
0.18253403
],
[
0.20153938,
0.25029971,
1.0590557
],
[
-0.77264343,
-0.37427745,
1.06094103
],
[
-1.25009205,
-0.37703853,
0.21823481
],
[
-0.05570778,
1.96741904,
-1.11482774
],
[
0.00280479,
0.26908399,
-0.48043841
],
[
-0.16482433,
-0.45753999,
-0.09414261
],
[
0.04524944,
0.58515236,
-0.15284516
],
[
0.18343856,
0.75858931,
0.4595628
],
[
1.74606196,
-0.13886062,
0.22895313
],
[
0.0812893,
-0.27750118,
0.4692877
],
[
0.32150136,
-0.0523232,
-1.36390703
],
[
-0.65185475,
-0.54319014,
0.14174076
],
[
-0.71247943,
0.47109592,
-0.8092315
],
[
0.37991161,
0.089297,
-0.74526138
],
[
0.2657841,
0.0208581,
-0.67561212
],
[
0.72830522,
-0.66365875,
-1.37519868
],
[
-0.48886894,
0.69685891,
-0.33782309
],
[
-0.35949536,
-0.54384515,
-1.34084694
],
[
-0.00176202,
0.40656051,
-0.53043293
],
[
0.06774573,
-0.34410897,
1.59199491
],
[
0.81514109,
0.50878759,
-1.13050545
],
[
0.4949777,
-1.50865843,
0.53282153
],
[
0.90887218,
0.52888143,
-0.44616677
],
[
-0.38952514,
0.65241576,
0.90454232
],
[
0.09068868,
-0.82545087,
1.39298739
],
[
-1.32536452,
0.35828114,
-0.65324313
],
[
-0.64896523,
0.05320168,
-0.19646097
],
[
0.49212379,
0.53751081,
0.30145753
],
[
-0.85706889,
-0.59398584,
-0.91047345
],
[
0.10932281,
0.88426603,
0.11346345
],
[
-0.27969113,
0.29038288,
0.68567743
],
[
-0.95502142,
0.05807052,
0.42576573
],
[
0.98790848,
0.110131,
-0.12691584
],
[
-0.08565195,
0.02763199,
0.3695099
],
[
0.30125541,
-0.20953519,
-0.03354917
],
[
-0.12862347,
-0.52077804,
0.01499871
],
[
0.05423027,
0.4148206,
-0.61299674
],
[
0.3479116,
0.46034655,
0.18028075
],
[
-0.24087458,
0.25066705,
0.05799695
],
[
-0.74232569,
0.37016357,
0.63389982
],
[
-0.64214492,
1.37142663,
0.68073555
],
[
0.95115959,
0.15680454,
-0.2895129
],
[
-0.27044402,
0.48313014,
0.30594435
],
[
1.08061298,
0.2556496,
0.18701737
],
[
-0.37484742,
-1.05423494,
0.99129552
],
[
-0.34218719,
-0.74930109,
0.36758808
],
[
0.14370635,
-0.32213215,
-0.33884751
],
[
-0.10796576,
0.73566395,
-0.07587906
],
[
0.23693416,
-0.23144771,
0.66064385
],
[
-0.24716577,
-0.1384468,
-0.07391348
],
[
0.30080047,
-1.40048605,
0.54794635
],
[
0.6750141,
-0.42373965,
-0.27833805
],
[
-0.2158315,
-0.83816094,
-0.43270407
],
[
-0.01891229,
0.31352015,
0.23216121
],
[
-0.51721519,
0.39849878,
-0.11038542
],
[
-0.18435602,
-0.49350545,
0.37094019
],
[
0.06292363,
0.16230993,
-0.02083358
],
[
-0.77770008,
-0.26219198,
-0.59882146
],
[
0.15831186,
0.53706218,
0.41747204
],
[
-0.00825821,
0.41250948,
0.01380472
],
[
0.1563041,
-0.90324527,
0.26978008
],
[
0.04562563,
0.46973538,
0.19090479
],
[
-0.1340155,
0.55523419,
0.21317025
],
[
-0.72650861,
-0.36397049,
-1.00815335
],
[
-0.32211058,
0.02387424,
-0.85363306
],
[
-0.15529285,
-0.25867412,
0.0774052
],
[
-0.16302049,
0.75107238,
-1.01722379
],
[
0.38638607,
0.69533897,
-0.73250018
],
[
-0.42122893,
-0.10905313,
0.41955695
],
[
0.04024333,
-0.03528189,
-0.72295843
],
[
0.2681077,
-0.00296733,
0.15945662
],
[
-0.3342673,
-0.35453764,
-0.74523225
],
[
-0.36973382,
-0.22412468,
0.48708419
],
[
0.22213342,
-0.08087541,
0.05095211
],
[
0.70577851,
0.10166323,
0.28339535
],
[
-0.03121868,
-0.17537894,
0.19711362
],
[
0.21145132,
-0.09750128,
0.19536957
],
[
1.76752878,
0.19987758,
0.71248612
],
[
0.75295181,
0.03578616,
0.04364667
],
[
0.17146389,
0.26579247,
0.38431281
],
[
0.57252289,
0.09446332,
0.09400543
],
[
-0.26550852,
-0.53669986,
0.63557854
],
[
0.06035042,
-0.05572442,
-0.25027733
],
[
0.03369386,
-0.03642102,
-0.22266451
],
[
0.20646102,
-0.51463756,
-0.09487857
],
[
-0.5132205,
1.368358,
-0.87653119
],
[
-0.06114733,
-0.07173059,
0.22285896
],
[
0.26386572,
-0.4844851,
0.08129247
],
[
-0.13914565,
-0.50381681,
-1.04394047
]
] |
[
[
0.05583918031167417,
-0.0031746017661026154,
-0.0015505961064139877
],
[
-0.0031746017661026154,
0.03868938916924683,
0.006566424121671967
],
[
-0.0015505961064139877,
0.006566424121671967,
0.04011056213509816
]
] | true
| null | null | null | null | null | 2.262008
| 0.895352
| null |
CO_1880881051006008847888777
|
1880881051006008847888777517924351958211941127975187403263676221927460802784267809624186840854874368461905778579714875959519225181128555176029297264487803
|
12553705945201931396805621595933912001767775597360621666151112275440228994866586497009716952980422526295419973948051619147385016368467629183186486762852531
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05793423,
1.49778536,
8.31869361
],
[
1.18567945,
10.41473773,
6.26701272
],
[
2.12275422,
5.65280354,
4.02194546
],
[
2.13431591,
7.19380287,
0.78393923
],
[
11.15408453,
5.03797542,
10.11638057
],
[
9.16895195,
8.50525631,
4.76641367
],
[
7.66509883,
0.37423479,
8.41045436
],
[
5.97143663,
2.55514937,
6.36191256
],
[
9.70482296,
2.32997987,
11.28486335
],
[
9.80251439,
0.70295673,
5.33810554
],
[
1.41907002,
9.80266372,
9.69207132
],
[
5.8880602,
6.32789388,
4.47625775
],
[
4.68359669,
10.56290017,
5.95210218
],
[
5.77479267,
2.44175167,
10.41449471
],
[
5.09331382,
6.3679622,
9.68623853
],
[
10.79401757,
6.11666641,
6.96055007
],
[
7.23874561,
4.78810308,
1.17064672
],
[
4.09971694,
1.21192118,
3.17843409
],
[
8.32654352,
7.89044473,
8.43946708
],
[
10.22329857,
5.86918347,
2.09670158
],
[
2.56971884,
2.20327062,
6.0156084
],
[
4.66166551,
10.19311562,
0.11033034
],
[
0.7708536,
2.71027971,
3.14219041
],
[
9.40838718,
10.25427843,
0.04351522
],
[
3.00173218,
7.62011745,
6.73870726
],
[
2.2852627,
1.26166018,
0.19608961
],
[
2.7832606,
4.30363311,
8.55905888
],
[
3.44822084,
4.21138995,
0.6113947
],
[
7.12660197,
8.09120812,
0.52270312
],
[
7.45779829,
10.97255951,
2.46638936
],
[
3.39052386,
8.77553091,
3.24302579
],
[
8.60363375,
3.83279306,
4.68142731
],
[
0.92288904,
5.22126331,
8.31776651
],
[
7.55194278,
7.39375936,
4.89850412
],
[
6.09035953,
0.39338366,
6.73113459
],
[
10.74504298,
10.16763467,
5.41763967
],
[
3.38375015,
8.7439482,
1.20920753
],
[
0.40947185,
4.68978115,
2.89185038
],
[
10.40574569,
2.21397863,
4.06867816
],
[
3.41787532,
6.26061459,
8.22997586
],
[
9.5890175,
7.77855273,
6.66540098
],
[
7.71295293,
9.78109882,
8.129116
],
[
1.17244823,
6.6337759,
5.8907802
],
[
8.45214462,
8.58239141,
10.42470638
],
[
9.29825193,
0.74567152,
7.34169973
],
[
1.92812964,
8.94700752,
7.73277511
],
[
3.60653977,
6.2019615,
11.12771217
],
[
2.99405619,
0.10637282,
6.42503039
],
[
9.78641691,
4.31041328,
0.34722673
],
[
2.00984006,
3.69796075,
4.74369214
],
[
1.64883116,
4.18788589,
10.50196621
],
[
3.63383356,
2.37423287,
10.55064907
],
[
8.88739244,
0.57711771,
1.2916981
],
[
5.36888068,
3.73758177,
0.89967592
],
[
8.5610539,
9.22311367,
1.59146715
],
[
11.22821197,
10.02348029,
10.97389096
],
[
3.00097571,
5.37547018,
2.20660853
],
[
1.66611553,
8.08574795,
10.41160998
],
[
6.64935007,
4.34779242,
5.40763103
],
[
10.16547095,
7.39200056,
3.53865219
],
[
8.43722609,
10.46847232,
4.19906793
],
[
0.99732476,
0.99863955,
10.02149388
],
[
3.03053473,
10.82301794,
10.3703089
],
[
9.88763478,
6.3089579,
8.85476481
],
[
9.91066493,
4.72539231,
5.92276352
],
[
8.4662507,
6.48497063,
1.18728757
],
[
6.12866893,
9.70791377,
1.49134496
],
[
6.27551986,
5.68497811,
2.72796615
],
[
5.00526621,
7.8512983,
3.52140238
],
[
2.42861483,
9.05138611,
5.11639982
],
[
9.06705703,
0.56616305,
10.08742337
],
[
6.42816641,
6.16596242,
11.25133774
],
[
4.68884601,
8.7625136,
6.66332428
],
[
0.36277937,
10.74110562,
8.15972766
],
[
4.6426986,
4.35878764,
9.74460237
],
[
2.16184718,
1.31809143,
3.97654331
],
[
1.65679006,
2.64154638,
7.84768406
],
[
0.14844805,
6.30829761,
0.50264619
],
[
3.63504118,
0.20633866,
1.47228061
],
[
6.13377743,
1.09435149,
2.67875715
],
[
4.51501467,
1.99648977,
5.0681791
],
[
6.6408622,
6.89656484,
8.40516018
],
[
5.86627778,
0.42393753,
10.45286224
],
[
3.75923923,
6.21226958,
5.10088899
],
[
0.29664549,
1.13402848,
6.15393633
],
[
1.76471366,
7.48426899,
2.88743197
],
[
8.72363941,
4.36321794,
2.78477558
],
[
10.38442926,
2.99578473,
9.46345661
],
[
2.73674678,
2.67210648,
1.76191402
],
[
7.61146281,
2.94341241,
11.30603454
],
[
0.17049604,
2.01738339,
1.25885589
],
[
4.30618997,
10.67608012,
3.97285984
],
[
8.06536994,
2.00430591,
5.4979586
],
[
5.45327428,
8.51756168,
10.55202912
],
[
6.51815647,
2.36363079,
8.41383386
],
[
4.04000613,
3.32339887,
7.20848223
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_805"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185166816955885631600477
|
11851668169558856316004779078400865190727519932985910371486529873768947278455669501498680727458936604842925986757777114176006502825226903086484664143303283
| 2025-04-16T21:29:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.222439
|
[
[
0.30030883,
-0.67090853,
-0.45683709
],
[
-2.03470229,
0.34748708,
0.80447385
],
[
1.01611538,
-0.09861187,
-0.64958347
],
[
0.05810648,
-0.24366691,
-0.18461787
],
[
-0.03825034,
0.55556496,
0.2108294
],
[
1.77805164,
1.84579335,
-0.19948019
],
[
-1.06884425,
1.27527146,
-0.61633491
],
[
1.35028998,
-0.16121869,
-0.84360808
],
[
-0.65419733,
-0.15901592,
0.0457271
],
[
-1.11643349,
-0.22995431,
-0.48225586
],
[
0.35238224,
0.30121712,
0.4005379
],
[
-0.07505814,
-0.28689362,
0.27983485
],
[
-0.65641614,
-0.78250771,
0.23085021
],
[
-0.5164483,
0.05208691,
-0.06738789
],
[
0.39982934,
0.59124999,
-0.31873117
],
[
1.29724206,
0.75177666,
-0.11750402
],
[
-1.17600626,
1.09244716,
-0.86997824
],
[
0.40447269,
-0.37635605,
0.29923919
],
[
1.2494185,
0.59125557,
0.74148656
],
[
0.06150858,
-0.2782102,
-1.50291862
],
[
-1.35793611,
1.92940764,
0.06631243
],
[
1.22769845,
-0.33847307,
1.11301834
],
[
0.15970343,
0.93821878,
0.06320857
],
[
-0.35923415,
-0.02972547,
1.11162889
],
[
0.08487291,
-0.08801714,
-0.42132344
],
[
-0.54510845,
-0.02154542,
-0.70085223
],
[
-0.06062866,
-0.21264493,
0.58040405
],
[
-0.93649156,
-1.26046662,
0.75807044
],
[
-1.06992309,
0.11149224,
0.29035007
],
[
1.66752854,
-1.16057731,
-0.09184287
],
[
0.45526705,
-0.5325777,
-0.82535266
],
[
-0.48085967,
-0.24118285,
0.5749416
],
[
-0.70073031,
-0.11702888,
0.29849905
],
[
-1.26259893,
-0.89722986,
0.35638116
],
[
0.0612683,
0.1488645,
0.15031592
],
[
0.59664373,
0.37860422,
0.58961521
],
[
0.80062385,
0.12635673,
0.51848127
],
[
-0.26803901,
-0.88547027,
0.65476388
],
[
-0.0046628,
0.19899714,
0.14824848
],
[
-0.05374041,
-0.25106989,
-0.18545242
],
[
-0.18965335,
-0.76882591,
-0.10365864
],
[
-0.21981904,
-1.05521415,
-0.69902046
],
[
-0.69873972,
0.41745916,
0.29643344
],
[
0.17632178,
-0.0831704,
0.14613111
],
[
1.40285178,
0.27118512,
-1.34205872
],
[
0.38694885,
-0.61452305,
-1.32405203
],
[
0.13803181,
1.34484681,
-0.44656513
],
[
1.4044167,
-0.50956631,
0.27332772
],
[
0.27466519,
-0.17461794,
0.43832411
],
[
-0.29856711,
0.56291136,
-0.40720514
],
[
0.64132037,
-0.32775218,
0.1070335
],
[
0.1170882,
-0.1536847,
0.41817993
],
[
-1.03060139,
0.8656462,
0.1628531
],
[
2.25907026,
-0.14671723,
-0.06677616
],
[
0.28942867,
0.28832807,
-0.46599288
],
[
-0.06239458,
-0.13805102,
-0.09201748
],
[
-0.65135026,
-0.48026387,
0.13052092
],
[
0.50055131,
-0.59140126,
0.09392054
],
[
0.22178182,
-0.50990992,
0.15351406
],
[
0.06814475,
-0.06395537,
0.46706927
],
[
-1.05207589,
-0.19570382,
-0.47022919
],
[
-0.36039103,
1.05918699,
0.40589864
],
[
-1.00980127,
0.15426559,
-0.73109179
],
[
-0.58260545,
0.20369817,
0.30102092
],
[
-0.18441277,
-0.14072886,
-0.02249758
],
[
-0.07635545,
0.37362629,
0.02703994
],
[
0.42407261,
0.09595362,
-0.44222694
],
[
0.04051393,
0.02630209,
-0.48867327
],
[
0.44438639,
0.14294531,
0.09431177
],
[
0.24672646,
0.02535116,
-0.44857487
],
[
0.91743398,
0.00930412,
-0.35553311
],
[
-0.47577291,
0.00553137,
-0.24632005
],
[
0.28492952,
0.25508552,
-0.38602388
],
[
-0.43502953,
0.4271258,
-0.84866334
],
[
-0.21946894,
0.03189987,
-0.1468769
],
[
-0.96541094,
-0.92221415,
-0.31471626
],
[
-0.40879592,
-0.12537015,
-0.20671941
],
[
0.36808326,
0.4532045,
0.05155136
],
[
0.41320735,
0.19077866,
-0.5847904
],
[
-1.16055918,
0.95480237,
-0.26876944
],
[
1.49783299,
-0.41887251,
-0.29689048
],
[
-0.85515355,
-0.05078129,
0.62019447
],
[
-0.50506958,
-0.19750365,
0.94731053
],
[
0.61967803,
-0.41959105,
-0.11263502
],
[
0.27123537,
-0.31036671,
-0.01144
],
[
-1.42039542,
-0.69299261,
-0.14044348
],
[
0.89386087,
-0.29892058,
0.28784775
],
[
0.71917928,
-1.07594028,
0.09720497
],
[
0.1190151,
0.11727655,
0.43790519
],
[
-0.20493195,
0.08842389,
0.68488779
],
[
-0.44646124,
-0.06783161,
0.20268958
],
[
-0.40935983,
0.11404879,
0.9915662
],
[
-0.03224493,
0.05506157,
0.06939563
],
[
0.27344946,
-0.92689306,
0.62153426
],
[
-0.2145483,
0.36951507,
-0.15887554
],
[
-0.05428925,
0.63105888,
1.31273544
]
] |
[
[
0.018867108973857273,
-0.005996379241386569,
0.0013914099613355187
],
[
-0.005996379241386569,
0.01743300330774618,
0.004186027178858208
],
[
0.0013914099613355187,
0.004186027178858208,
0.021201334259289675
]
] | true
| null | null | null | null | null | 2.570644
| 0.973749
| null |
CO_2323600145224945921384954
|
2323600145224945921384954741737204634517575298889083055435872300356986962889683268724936139975995369304196553366052389362885909318083037083658242765049889
|
9945596447220494570663645461029094908490167996567752176710339732316203239553268730985616556695684091467503236543364258457159799771211977460207109201403714
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07244749,
1.6177772,
8.88486403
],
[
1.15477142,
10.35215465,
6.39678412
],
[
1.81846955,
5.69368917,
4.29302356
],
[
2.13352454,
7.06690034,
1.13795587
],
[
10.84327098,
5.29993572,
10.25645654
],
[
9.1314176,
8.60521354,
4.89438446
],
[
7.67017458,
0.19603058,
7.81594285
],
[
5.76516312,
2.57437086,
6.25300407
],
[
9.76712631,
2.46928338,
0.29872922
],
[
9.90851209,
0.70022155,
5.47702646
],
[
1.40511586,
10.01296273,
9.75316955
],
[
5.8900082,
6.52636711,
4.69232305
],
[
4.64444867,
10.34811408,
5.8454382
],
[
6.27403014,
2.89475278,
9.92436757
],
[
5.21899627,
6.42868519,
9.54013479
],
[
10.76908485,
5.88266167,
7.10887689
],
[
7.37238809,
4.85831446,
1.23341765
],
[
4.03978452,
1.06497022,
2.85437619
],
[
8.18813436,
7.80444392,
8.0339574
],
[
10.06626192,
6.07438792,
2.27016777
],
[
2.5875554,
2.00003014,
5.78514754
],
[
4.09895299,
9.47946334,
0.18111058
],
[
0.54979162,
2.80206017,
3.34466648
],
[
9.22406762,
10.52020611,
10.80749135
],
[
2.78652419,
7.63496188,
7.05581109
],
[
3.17003663,
1.21201794,
11.06910712
],
[
2.78124258,
4.18014644,
8.51527469
],
[
3.65414665,
4.37306468,
0.62171932
],
[
7.26525404,
8.09891788,
0.27255139
],
[
7.51738165,
10.90417718,
2.28332829
],
[
3.34809016,
8.58460135,
3.78787297
],
[
8.50728611,
3.7534223,
4.78337401
],
[
0.94372046,
5.30762837,
8.63524229
],
[
7.61196595,
7.48524889,
5.10134942
],
[
5.92848222,
0.32189747,
6.55224652
],
[
10.63402981,
10.08785707,
5.50564219
],
[
3.61725673,
8.28137837,
1.79172184
],
[
0.21636486,
4.95165353,
3.15359836
],
[
10.08723134,
2.30456361,
4.12380617
],
[
3.58234234,
6.17968658,
8.19902987
],
[
9.84851792,
7.6550076,
6.68111031
],
[
8.05125366,
9.67026341,
7.29063042
],
[
1.19937529,
6.31002718,
6.10803997
],
[
8.25554802,
8.57993663,
9.89879711
],
[
9.47149266,
0.96967,
7.52178193
],
[
1.52510227,
8.80847147,
8.12120356
],
[
3.36595913,
6.09460596,
11.03361741
],
[
2.85674746,
0.07689774,
6.3137222
],
[
9.5380804,
4.68665046,
0.47075917
],
[
1.75049157,
3.75835258,
4.96378714
],
[
2.51651016,
3.46418339,
10.35611886
],
[
4.88215773,
1.65506989,
10.22433567
],
[
8.99319221,
0.55765003,
1.17238082
],
[
5.49040213,
4.08286831,
0.9292226
],
[
8.55097921,
9.41176712,
1.10427232
],
[
10.96331528,
9.73237643,
10.50696617
],
[
2.87766861,
5.3584669,
2.19312342
],
[
2.12103031,
8.71367213,
11.16320267
],
[
6.53764092,
4.42199328,
5.38932191
],
[
10.02708139,
7.60710682,
3.47712196
],
[
8.63828994,
10.55398607,
4.0784567
],
[
1.36247313,
0.75936192,
10.227816
],
[
3.50990606,
10.69832841,
10.09810623
],
[
9.74654437,
6.19254438,
8.85159854
],
[
9.76283921,
4.62622656,
6.03112626
],
[
8.32706977,
6.73455067,
1.40313183
],
[
6.04317659,
9.57170345,
1.27523264
],
[
6.14739691,
5.98308205,
2.94383648
],
[
5.16873668,
8.58098677,
4.70163526
],
[
2.16701923,
8.91505399,
5.46517903
],
[
9.97101337,
1.04963091,
10.25195225
],
[
6.73039805,
6.10460123,
10.94954104
],
[
4.22778834,
8.96752477,
7.23308979
],
[
0.55667682,
11.08872831,
8.17421713
],
[
4.99233297,
4.35994336,
9.4641987
],
[
2.24034805,
1.72442068,
3.67768674
],
[
1.600582,
2.63659876,
7.83061938
],
[
0.17419355,
6.34071542,
0.65149462
],
[
3.44727086,
11.18609029,
1.30038447
],
[
6.11167087,
0.74346894,
2.81442966
],
[
4.38840829,
1.91563733,
4.84749202
],
[
6.60471776,
6.71508526,
8.00844801
],
[
7.71260545,
11.25602149,
9.6598707
],
[
3.58658729,
6.6491228,
4.98588305
],
[
0.51536916,
1.0646914,
5.71914928
],
[
1.74137615,
7.47656898,
3.16574772
],
[
8.51184116,
4.59035743,
2.94651059
],
[
10.55602732,
3.41204525,
9.8107972
],
[
3.42992169,
2.39873484,
1.36463141
],
[
7.77906108,
3.05044517,
11.24830663
],
[
0.1002075,
2.57425462,
1.44793375
],
[
3.8595104,
10.56153484,
3.83326708
],
[
7.860659,
2.00994327,
5.4774188
],
[
5.29082574,
8.34207418,
10.28738123
],
[
6.75495757,
2.26555222,
8.0910776
],
[
3.95450778,
3.17717674,
6.91407024
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5378"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185255092013993253040751
|
11852550920139932530407515515566307650783659441698549152546889721299856685220197726362162979235123496789224097914980280734826744941915731800543516016158908
| 2025-04-16T17:58:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.685747
|
[
[
-0.81100777,
-0.21962963,
-0.02457625
],
[
-0.25508674,
-0.4853177,
0.21436338
],
[
-0.51387614,
-0.85150319,
-0.07879228
],
[
2.25429953,
-0.05092963,
-0.49429832
],
[
-0.28194173,
0.80040062,
-0.87342482
],
[
-0.48868996,
-0.93802923,
-0.03336343
],
[
-0.92591601,
-0.61923621,
1.03957517
],
[
0.15644696,
-0.12719768,
0.66460377
],
[
-0.11061345,
1.23511838,
1.0903049
],
[
0.03137234,
-0.00227002,
0.08984398
],
[
0.30798389,
0.24208432,
1.0326938
],
[
0.0324757,
-0.19038652,
-0.56170046
],
[
0.73494592,
0.79319798,
-0.97546767
],
[
0.61543285,
0.54423688,
0.49858354
],
[
0.40247741,
-0.65347624,
-0.19009661
],
[
0.06929837,
-0.04357642,
1.5420117
],
[
-0.37291134,
-0.66179283,
-0.62885414
],
[
-0.2452354,
0.28574168,
1.09695283
],
[
0.21329919,
0.68792553,
0.08949879
],
[
-0.28154267,
-0.29495573,
0.36021099
],
[
-0.03776685,
-0.25720692,
0.13777931
],
[
0.5739667,
-0.5085142,
0.74127643
],
[
-0.10623057,
-0.45347896,
-0.31817035
],
[
-0.44100385,
-0.04740533,
-0.1875091
],
[
-0.04578785,
0.70176349,
0.67393904
],
[
-0.96842299,
-0.94158425,
0.97952111
],
[
0.52788608,
0.8432769,
-0.38900196
],
[
0.65652981,
0.49121831,
0.71372263
],
[
0.03040402,
0.36642591,
0.60430915
],
[
1.02734753,
-0.59454035,
-0.78796359
],
[
-0.25456843,
0.70818206,
0.36618049
],
[
-0.18127417,
-0.84472932,
0.46768738
],
[
0.67914354,
-0.355353,
0.59307851
],
[
1.06957751,
0.71185097,
-0.49600263
],
[
-0.44198822,
-0.62692392,
-0.35061165
],
[
0.13825747,
-0.44024978,
0.16379033
],
[
-0.36382107,
-0.43257269,
0.83795813
],
[
0.60241301,
0.92587979,
-0.43952756
],
[
-0.22057166,
-0.34042609,
0.31867191
],
[
-0.6713744,
0.08747865,
-0.76787139
],
[
0.03065716,
0.52414665,
-0.8268922
],
[
0.03930567,
-1.01489338,
0.11879182
],
[
0.90700138,
-0.109317,
-0.51663791
],
[
-0.50091849,
0.28803842,
-0.22274394
],
[
1.44531737,
0.62849205,
-0.43668961
],
[
0.55063529,
0.29530881,
-0.37787007
],
[
-0.20668087,
0.46696728,
0.20086675
],
[
0.05453337,
0.91925368,
0.0835254
],
[
0.43508654,
0.464193,
0.94740123
],
[
-0.13380101,
0.70311358,
-0.59277606
],
[
-0.68252076,
-0.98980084,
-0.45327806
],
[
0.27340676,
0.05187641,
-0.40874775
],
[
0.14509085,
0.51493338,
0.10905701
],
[
-0.07209443,
0.39249531,
-0.24299157
],
[
-0.4835773,
-0.9754238,
-0.92718751
],
[
0.63431935,
0.20506414,
-0.93156889
],
[
-0.73280999,
0.40901807,
0.69950483
],
[
0.05894147,
-0.45312603,
0.39054712
],
[
-0.29874621,
0.16538644,
0.46289414
],
[
-0.89830827,
1.18551685,
0.61962781
],
[
0.01292792,
0.0417189,
0.72872796
],
[
-0.00077294,
-0.72360369,
0.51571886
],
[
-0.88023996,
1.65320196,
-0.84160867
],
[
-0.54188017,
-0.39714413,
-0.98104015
],
[
-0.40355316,
0.4195309,
-0.05460281
],
[
-0.14820149,
-0.09199973,
-0.13099677
],
[
0.30246955,
0.44494585,
-0.23196988
],
[
0.25914898,
0.56596335,
-0.11844625
],
[
0.21161211,
0.39936767,
-0.21290766
],
[
-0.04876295,
-0.22514329,
0.12711526
],
[
0.30905958,
-1.42243469,
-0.42797402
],
[
0.55305068,
0.57433665,
0.82236357
],
[
-0.4171906,
-1.4551072,
0.46280267
],
[
-0.17592135,
0.11897472,
-0.39444253
],
[
-0.26155208,
-0.01602474,
-0.08293325
],
[
0.20448865,
-0.37304636,
0.67661175
],
[
0.61655999,
0.68716888,
-0.67650873
],
[
0.12267715,
0.27946686,
-0.0029747
],
[
0.03138179,
-0.60026155,
-1.88905207
],
[
-0.37085848,
0.34565319,
-0.15324421
],
[
-0.06523008,
0.16063124,
-0.24818031
],
[
-0.10618076,
-0.36517614,
0.73148442
],
[
0.34332737,
-0.17086505,
-0.1025582
],
[
-1.01947929,
-0.21672614,
0.4406292
],
[
-0.19192446,
-0.48353723,
-0.1142901
],
[
0.1276415,
0.59361087,
-0.50363425
],
[
0.78529118,
0.08306931,
-0.18345135
],
[
0.0758944,
-0.74532557,
-0.10044291
],
[
0.04877724,
-0.56696016,
-0.41557664
],
[
-0.70958741,
-0.89776001,
-0.64151344
],
[
-0.36867109,
0.39457106,
-0.73348407
],
[
-0.24407003,
-0.47024349,
0.52816298
],
[
0.31975825,
-0.43750458,
-0.13652052
],
[
-0.35879784,
0.40611779,
0.51419576
],
[
-0.14668548,
0.46537667,
0.06600313
],
[
-0.46545776,
-0.11191648,
-0.6192443
]
] |
[
[
0.027862525673174522,
-0.007295964157911148,
-0.0007029084842329513
],
[
-0.007295964157911148,
0.02572420863276649,
0.006365827248750727
],
[
-0.0007029084842329513,
0.006365827248750727,
0.03250762547889003
]
] | true
| null | null | null | null | null | 2.308417
| 0.910636
| null |
CO_7282211800450438257512612
|
7282211800450438257512612751464815501215727930020424155713862904452607924106610667401927285684884042401573639358579325224814636525219722110654753090872292
|
728466439267274695586276780712296961448427387778337763259771147143011855082343215796768949609612451460028585947009297298267951133219616580235522050942196
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03665756,
1.54612742,
8.6078582
],
[
0.99229251,
10.33013216,
6.45098424
],
[
2.03348166,
5.66399804,
4.13251656
],
[
2.08850816,
7.00791688,
1.03978293
],
[
10.93116405,
5.23157944,
10.24733093
],
[
9.24061476,
8.56304427,
4.80299215
],
[
7.534003,
0.35562158,
7.88618097
],
[
5.85793096,
2.57820535,
6.14501181
],
[
9.68223693,
2.42119386,
0.17786149
],
[
9.70497421,
0.76534574,
5.40167441
],
[
1.30127883,
9.93715693,
9.74130355
],
[
5.98943849,
6.42279847,
4.66969114
],
[
4.36364359,
10.56472332,
5.99297048
],
[
6.31960586,
2.64294796,
9.99756349
],
[
5.22888516,
6.44479933,
9.55333281
],
[
10.93327871,
5.99724184,
7.01326148
],
[
7.20180402,
4.96704994,
1.35735489
],
[
3.95174145,
1.04666654,
2.90622916
],
[
8.34260712,
7.90818103,
8.22569
],
[
10.12185343,
5.94201005,
2.12792197
],
[
2.46068845,
2.13792879,
5.96234297
],
[
4.16184401,
9.51025038,
0.18776284
],
[
0.55389031,
2.79779686,
3.31025501
],
[
9.20808615,
10.60730362,
10.99460625
],
[
2.88271321,
7.57351459,
6.83574928
],
[
3.05019411,
1.27816428,
11.06265743
],
[
2.84838557,
4.13592483,
8.60994612
],
[
3.79985239,
4.21556194,
0.67090045
],
[
7.2491722,
8.13629905,
0.33567443
],
[
7.33932393,
10.96183915,
2.33759525
],
[
3.56283659,
8.51050574,
3.64780018
],
[
8.6312706,
3.89332526,
4.80647236
],
[
0.90719081,
5.2923277,
8.47931379
],
[
7.66550952,
7.29145691,
5.19379097
],
[
5.88444278,
0.43497784,
6.64580233
],
[
10.58114188,
10.19397338,
5.36452957
],
[
3.69681997,
8.25364522,
1.66451262
],
[
0.13172858,
4.77646491,
3.31030033
],
[
10.16134971,
2.38617977,
4.25333535
],
[
3.66262637,
6.16775645,
8.18897048
],
[
9.80057783,
7.65204095,
6.73572419
],
[
8.01551675,
9.77361316,
7.5034983
],
[
1.18184848,
6.5114888,
5.93488353
],
[
8.43960258,
8.71262154,
10.14000813
],
[
9.30593541,
0.98111013,
7.33814894
],
[
1.53277645,
8.69928122,
7.94312137
],
[
3.4119025,
6.00700077,
11.04480274
],
[
2.7240425,
0.05978423,
6.68008102
],
[
9.71592082,
4.60614187,
0.41374943
],
[
1.89693349,
3.7944355,
5.0515898
],
[
2.76443292,
3.38279439,
10.44750483
],
[
4.87175187,
1.51616416,
10.6031697
],
[
8.62095924,
0.73685237,
1.10479733
],
[
5.62933234,
3.72897426,
1.11158826
],
[
8.5527703,
9.59148224,
1.29617124
],
[
11.03255357,
9.93238481,
11.00190679
],
[
2.86505871,
5.17770776,
2.18663714
],
[
2.14051624,
8.52592844,
11.00261194
],
[
6.66473084,
4.36318713,
5.33115747
],
[
10.20990828,
7.30839663,
3.5970831
],
[
8.40178624,
10.40983408,
3.99596352
],
[
1.38570777,
0.91605471,
9.93150507
],
[
3.29500736,
10.54716104,
10.12288566
],
[
9.92578229,
6.47175584,
9.08052787
],
[
9.94523433,
4.55676735,
6.14411825
],
[
8.38435165,
6.81682508,
1.4409646
],
[
6.02875714,
9.60375452,
1.27891361
],
[
6.07303347,
5.68812058,
2.89306445
],
[
5.39957946,
8.25344197,
4.1406403
],
[
2.32730167,
9.07587675,
5.35284314
],
[
9.92979522,
1.08571531,
10.11578385
],
[
6.56823263,
6.1134027,
11.07388581
],
[
4.419109,
8.93374991,
6.9693069
],
[
0.17539822,
10.79826842,
8.24465137
],
[
5.14118186,
4.30118015,
9.63759918
],
[
2.00906863,
1.50808098,
3.83737518
],
[
1.61010189,
2.64392717,
7.91062878
],
[
0.25291354,
6.28686958,
0.63270774
],
[
3.43712581,
11.22049315,
1.38910573
],
[
5.94580284,
0.91523978,
2.79414988
],
[
4.32903725,
1.78419324,
5.02709588
],
[
6.65825634,
6.94294972,
8.14919367
],
[
7.35254336,
0.40480271,
9.81956673
],
[
3.77699388,
6.55104639,
4.9545181
],
[
0.37966606,
1.13147469,
6.18272687
],
[
1.75639539,
7.34646653,
3.10299231
],
[
8.58450097,
4.58239729,
2.93659259
],
[
10.79325713,
3.32695148,
9.77650299
],
[
3.15195467,
2.45426856,
1.53580529
],
[
7.81795521,
3.27822988,
11.24021042
],
[
11.18347135,
2.24061418,
1.59989566
],
[
4.00788742,
10.54253326,
3.94540947
],
[
7.83905412,
2.08731006,
5.36149631
],
[
5.41620388,
8.29359027,
10.40114306
],
[
6.73796529,
2.38859908,
8.0226538
],
[
4.05172292,
3.22015834,
7.19723142
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3998"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185393987281868832107690
|
11853939872818688321076903391210755205752186907336317710474616510805950550423876121165703995985122191614467887203048271724376733925444733775646983321293698
| 2025-04-16T16:08:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.942392
|
[
[
-0.90492737,
-0.79925001,
0.45619568
],
[
-0.90059432,
0.69875972,
-1.53262328
],
[
-0.04805047,
1.36372554,
-0.49874377
],
[
-0.2279267,
0.50453571,
-0.55256421
],
[
0.43211882,
-0.36621252,
0.34865556
],
[
2.3393937,
1.27480754,
-0.85156562
],
[
1.50449285,
-0.48546068,
0.74455506
],
[
-1.33589246,
0.63208894,
-0.48492043
],
[
0.99380417,
-0.39611357,
-0.61484085
],
[
1.39528591,
0.63930062,
-0.8554969
],
[
-0.74941764,
-0.6183904,
-0.6073449
],
[
-0.65265601,
0.25209759,
-0.22717426
],
[
0.25192136,
0.3907801,
0.13916025
],
[
-0.93713114,
-0.52253603,
-1.47120667
],
[
0.39774442,
0.84909354,
-0.35533968
],
[
0.42599386,
-0.31116706,
0.12142061
],
[
0.13914561,
-0.51740368,
0.38230481
],
[
-0.6127671,
1.9669077,
-0.1372378
],
[
-0.21540613,
-0.23503154,
-0.68521205
],
[
0.15139055,
0.22069829,
0.63364099
],
[
0.64520331,
-0.7081416,
-0.02568728
],
[
-0.81240887,
-0.32738686,
0.17097703
],
[
0.08628328,
-0.89293822,
-1.25910083
],
[
-0.24895182,
0.74406538,
-0.91247345
],
[
-0.28273909,
-1.32765528,
0.15116999
],
[
-1.13527584,
0.76295434,
0.57049296
],
[
1.29386053,
0.13667244,
0.05703596
],
[
-0.87273494,
-0.74449865,
-0.42228123
],
[
-0.50555832,
0.00336394,
0.41704434
],
[
-0.40635307,
0.39868885,
1.86467785
],
[
-0.20442094,
0.10826249,
0.35626902
],
[
-0.56653563,
-0.17649109,
-1.7907579
],
[
-0.13367962,
0.306206,
-0.47174742
],
[
-1.45144216,
-1.70931727,
-0.04178103
],
[
-0.77545265,
0.15613511,
-0.39037983
],
[
0.51378866,
0.52472132,
0.07738178
],
[
-0.18318613,
0.42567763,
-1.01750426
],
[
0.72790058,
0.27548179,
0.31263664
],
[
-0.99800097,
-0.56290214,
1.02243844
],
[
-0.81067641,
0.33662836,
-0.41427187
],
[
-0.69217729,
-0.08622581,
-0.32983495
],
[
-0.52443696,
-0.04804857,
-0.0436656
],
[
-0.50036043,
-0.10970061,
0.69603209
],
[
0.52988693,
1.03769574,
0.17796501
],
[
-0.79520326,
0.01092716,
1.25271883
],
[
-0.05872909,
0.35826611,
-0.44907994
],
[
-0.08189769,
0.18054879,
0.36970143
],
[
-0.40078287,
-0.23307274,
0.66960464
],
[
-0.06890681,
-0.59995644,
-1.0296093
],
[
-0.56706912,
-0.48580414,
0.07693999
],
[
0.26779772,
-0.57261157,
0.20231295
],
[
-0.51312096,
0.12712306,
0.27569137
],
[
0.213176,
0.88753079,
-0.43525169
],
[
0.65744592,
0.03710419,
-0.3240625
],
[
0.36874506,
-0.04146284,
-0.39328156
],
[
0.47551313,
-0.48380158,
0.1992702
],
[
0.6019866,
-0.47017285,
0.18537352
],
[
0.5228625,
0.44980605,
0.40659188
],
[
0.69464214,
-0.07483491,
-0.14611296
],
[
-0.51800162,
0.80788631,
1.00553286
],
[
-0.50068064,
-0.77071401,
-0.1339082
],
[
0.33864694,
0.4702031,
0.76379982
],
[
0.97336311,
-0.81667035,
-0.06189333
],
[
1.00999874,
-0.54403392,
-0.37533726
],
[
0.22251315,
0.30522635,
0.45813451
],
[
-0.38804338,
0.19255006,
0.09916846
],
[
-0.93909147,
0.00977623,
-0.92499757
],
[
0.2199477,
0.37668823,
0.45257142
],
[
-0.42205945,
-0.40353411,
-0.02913572
],
[
-0.07782811,
0.15579049,
0.79017269
],
[
0.55555321,
1.22165347,
0.49908827
],
[
-0.29531601,
-0.51636626,
0.37876716
],
[
0.14973574,
0.45167074,
0.34616227
],
[
0.33148616,
-0.08048821,
0.39377845
],
[
0.42121459,
-0.79997576,
0.56505072
],
[
0.65565547,
-0.20297214,
0.03639448
],
[
-0.77683909,
0.40337538,
0.33653729
],
[
0.10567274,
-0.4214115,
-0.44209519
],
[
0.46216048,
-1.00915251,
-0.0855796
],
[
0.37914629,
-0.44932319,
-0.35413549
],
[
0.36216171,
-0.06917693,
0.62545199
],
[
0.17712476,
0.20688295,
0.28941147
],
[
-0.42136241,
-0.5824779,
0.24290576
],
[
0.88216262,
-0.25466251,
0.05615951
],
[
-0.04382859,
-0.78368418,
0.1450337
],
[
0.77808233,
0.51533547,
-0.1506268
],
[
-0.06313406,
-0.00678851,
1.10728049
],
[
-0.45213526,
-0.10294798,
-0.02102942
],
[
0.69639691,
0.31723962,
-0.19019815
],
[
0.18179085,
0.0047727,
0.92526633
],
[
0.41600644,
0.08515583,
-0.10935546
],
[
-0.3003172,
-1.45611853,
-0.77680975
],
[
-0.37497909,
0.9923503,
0.74434459
],
[
0.27084871,
0.50621767,
0.59799003
],
[
0.04050668,
0.05741163,
-0.36408135
],
[
0.49525504,
-0.00288057,
-0.33696711
]
] |
[
[
0.02264982308372478,
-0.007523577971061105,
0.004879864690633239
],
[
-0.007523577971061105,
0.016814351851263766,
0.006949741779679826
],
[
0.004879864690633239,
0.006949741779679826,
0.02613806346087459
]
] | true
| null | null | null | null | null | 2.796974
| 0.995551
| null |
CO_1767669108628298996862278
|
1767669108628298996862278213093086123522779000727811630602278330293034485635019836530652700741100462552848415503440286926608268821292460522160294354373268
|
6862617041906117375925717875075163902562620307665221384838727426525258910856623984542957776953358694391461014989256756436176398857855235542220325674734265
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16164414,
1.66945242,
8.80315949
],
[
1.13689112,
10.43101569,
6.51381873
],
[
1.78533911,
5.66733006,
4.19025105
],
[
2.1525157,
6.99282173,
1.08467322
],
[
10.66591592,
5.38949084,
10.31703531
],
[
9.12098479,
8.59603468,
5.03886151
],
[
7.62148221,
0.31039209,
7.7578167
],
[
5.90921995,
2.45889215,
6.14332496
],
[
9.62410546,
2.44172198,
0.24039891
],
[
9.7434088,
0.58184156,
5.28075343
],
[
1.4677233,
10.08046352,
9.81366528
],
[
5.98750205,
6.44337033,
4.61308814
],
[
4.62400835,
10.2309084,
5.89967095
],
[
6.23315731,
3.03736011,
10.00428384
],
[
5.13056799,
6.41384711,
9.47469915
],
[
10.82649328,
5.96069338,
7.17069319
],
[
7.31660195,
5.04171202,
1.20491272
],
[
4.03224901,
0.89666169,
2.95511765
],
[
8.23087022,
7.87237659,
8.17687799
],
[
10.09017691,
6.08384119,
2.20755376
],
[
2.4758117,
2.09342122,
5.80400535
],
[
4.2144717,
9.4544341,
0.28725159
],
[
0.51268564,
2.88601351,
3.38068845
],
[
9.2189266,
10.50140268,
10.87560484
],
[
2.78122388,
7.67433536,
6.91833593
],
[
3.3805193,
1.21063641,
10.96319587
],
[
2.79677278,
4.16822617,
8.50755349
],
[
3.67973886,
4.2435175,
0.78112712
],
[
7.20554651,
8.09902777,
0.29287524
],
[
7.50023267,
10.88377299,
2.19795581
],
[
3.40453591,
8.48126191,
3.73481487
],
[
8.59677801,
3.76895636,
4.86798366
],
[
0.76181182,
5.34242561,
8.78395285
],
[
7.57172067,
7.51248048,
5.18941561
],
[
5.9971239,
0.22196653,
6.53699117
],
[
10.63611082,
10.03067207,
5.56947594
],
[
3.8107061,
8.08123562,
1.84083545
],
[
11.32023999,
4.89045934,
3.33590591
],
[
10.17005489,
2.42282112,
4.28160473
],
[
3.51670311,
6.13903343,
8.1266993
],
[
9.90737437,
7.66129572,
6.79584898
],
[
8.15992774,
9.66473425,
7.19189882
],
[
1.15807659,
6.37604821,
6.02600326
],
[
8.26858924,
8.5593326,
10.02021716
],
[
9.44953395,
1.02392314,
7.12573005
],
[
1.68861466,
8.85686836,
8.09425022
],
[
3.46612255,
5.99526415,
11.06535307
],
[
3.0146379,
0.08477575,
6.4031255
],
[
9.56477203,
4.76518362,
0.66030698
],
[
1.99365727,
3.84092122,
4.84677191
],
[
2.84820793,
3.37633076,
10.35208305
],
[
5.25442672,
1.44699238,
10.43272759
],
[
8.65992485,
0.6579527,
1.04546073
],
[
5.60415909,
3.93403257,
0.74139733
],
[
8.55298238,
9.44557575,
1.15753673
],
[
11.03283941,
9.87042485,
10.65781405
],
[
2.50286009,
5.17897509,
2.1394346
],
[
2.23788999,
8.58101079,
11.09700523
],
[
6.52324117,
4.39149208,
5.42188927
],
[
9.96197329,
7.47125315,
3.61177776
],
[
8.58590221,
10.64274994,
4.020348
],
[
1.49964839,
0.89968215,
10.02623847
],
[
3.41196594,
10.67931085,
10.11499304
],
[
9.48286855,
6.28663845,
8.97899028
],
[
9.75981275,
4.64491874,
6.17804063
],
[
8.32021313,
6.83777523,
1.42089045
],
[
6.11095314,
9.55259174,
1.36995007
],
[
6.07808294,
5.85972046,
2.77360329
],
[
5.27567405,
8.53085758,
4.53631434
],
[
2.23365262,
8.98429806,
5.3635124
],
[
10.01199677,
0.98088376,
10.14836469
],
[
6.7145863,
6.17244995,
10.90023676
],
[
4.41872232,
8.68565619,
7.09155253
],
[
0.34782402,
11.03740783,
8.21143403
],
[
5.00113376,
4.43412677,
9.2285974
],
[
1.965054,
1.55192894,
3.72747264
],
[
1.55439199,
2.72298489,
7.69376973
],
[
0.14514107,
6.51429717,
0.62107104
],
[
3.52290672,
11.21204878,
1.22915887
],
[
5.98519977,
0.80529498,
2.67110008
],
[
4.41426947,
1.98038878,
4.77247498
],
[
6.5439738,
6.87006525,
8.09610679
],
[
7.77677387,
11.23937282,
9.60209973
],
[
3.57330034,
6.62931704,
4.79831282
],
[
0.55154702,
1.04048208,
5.84844552
],
[
1.56028664,
7.40299476,
3.04113319
],
[
8.53744005,
4.5617775,
2.95577227
],
[
10.86637239,
3.37596335,
10.05582797
],
[
3.26563493,
2.33301947,
1.42683189
],
[
7.90793915,
3.34221873,
10.91550299
],
[
10.99053793,
2.44420418,
1.66280696
],
[
3.86124496,
10.58864283,
4.04130189
],
[
7.7730034,
1.91500265,
5.20350798
],
[
5.2916929,
8.25292103,
10.42210115
],
[
6.73053843,
2.292828,
8.08236642
],
[
3.91901071,
3.11532022,
7.095305
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5476"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185392940709252329921853
|
11853929407092523299218535253011885915335333473638014102639570625209155235960480195939860584226591022864175131549580686078637587557418951131998991412998764
| 2025-04-16T17:32:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.460244
|
[
[
0.03123693,
0.74787061,
-0.26495201
],
[
0.312555,
-0.1995669,
-0.34364429
],
[
0.77894316,
0.21914549,
0.83560967
],
[
0.07650499,
-0.5181788,
0.27377079
],
[
-1.20797875,
-0.41325115,
-0.21392991
],
[
0.499343,
-0.16530006,
0.2544382
],
[
0.25197601,
-0.03968428,
-1.21511655
],
[
0.30098156,
0.05010725,
0.11836871
],
[
0.50277603,
-0.3732359,
0.18905097
],
[
0.30132835,
-0.66810049,
1.1552535
],
[
-1.10647421,
0.73483227,
-0.78722001
],
[
0.23784064,
0.05787858,
-1.03938352
],
[
-0.91205137,
-0.26137172,
0.29976507
],
[
-0.16805514,
0.75639136,
0.36395307
],
[
0.75027438,
-0.02111817,
0.3989841
],
[
-0.57629997,
0.62869698,
0.50046898
],
[
0.38692632,
0.37977294,
-0.66705023
],
[
1.20005438,
0.21868538,
0.83870406
],
[
0.00857264,
-0.13890145,
-0.73630829
],
[
-0.61714064,
0.07535969,
-1.57383022
],
[
-1.80503852,
1.32333154,
-0.08073522
],
[
2.20525389,
-0.46212567,
0.55973015
],
[
0.42393072,
0.66651165,
1.85025299
],
[
0.41124892,
0.10831387,
0.7181041
],
[
0.57308459,
-0.31184336,
-0.47114377
],
[
-1.69812763,
0.42368964,
-0.80612479
],
[
0.38081894,
0.49518706,
0.73540147
],
[
0.56107243,
0.29819396,
0.01385074
],
[
-1.0240749,
-0.53354538,
0.14798429
],
[
-0.9757045,
0.19977243,
-0.54899837
],
[
-0.23674113,
-1.01976427,
1.00038516
],
[
-1.03178418,
-1.53041551,
-0.4271137
],
[
0.19092236,
0.34499063,
-1.19947045
],
[
-0.78607439,
-0.42209653,
-0.34527699
],
[
0.88057041,
0.38502904,
0.46069798
],
[
1.03096758,
0.00378619,
0.117784
],
[
-0.82666355,
-0.25462009,
-1.36894217
],
[
-0.67883819,
-0.16923845,
-0.09249898
],
[
0.32235001,
1.26024058,
-0.48792056
],
[
-1.03009903,
0.28260167,
-1.13004685
],
[
0.06624891,
-0.16584796,
0.55431819
],
[
0.16033028,
-0.88551515,
-0.21162013
],
[
0.1190829,
-0.5089363,
-0.05264023
],
[
0.15097597,
-0.19039394,
0.24647545
],
[
0.00085007,
-0.05111762,
1.14171566
],
[
0.56446155,
-0.19688822,
0.03169596
],
[
0.30686987,
-0.05139789,
-0.23915451
],
[
0.10883324,
-1.16123074,
-0.42643227
],
[
-0.07257395,
0.20602741,
0.31386487
],
[
0.38262117,
-0.47674447,
0.72843147
],
[
-0.2078393,
-0.23536293,
1.13044412
],
[
0.53327489,
0.46207949,
0.29810266
],
[
0.41515925,
0.708454,
-0.26131222
],
[
-2.44165048,
-0.78537328,
-0.31909695
],
[
-0.18070445,
-0.16776433,
0.51947089
],
[
0.35379328,
0.26154467,
-0.43169012
],
[
-0.57224405,
0.5889262,
0.90698726
],
[
0.56305999,
0.03244064,
0.57497985
],
[
0.80286571,
-0.4195785,
0.32392556
],
[
-0.77253354,
0.0139569,
0.32198952
],
[
-0.43321265,
-0.36532114,
-1.05772883
],
[
0.20036774,
-0.3993126,
0.20052172
],
[
-0.99783223,
0.01339205,
-0.41383891
],
[
0.3861692,
0.690142,
0.28031277
],
[
-0.02500166,
0.34011414,
-0.06327041
],
[
0.12852193,
0.3914881,
-0.32365996
],
[
1.11822343,
0.05831271,
-0.21470275
],
[
-0.38721581,
1.25952733,
1.7820602
],
[
-0.07899607,
0.22005278,
-0.3007279
],
[
-0.88937798,
0.86391771,
-0.45673901
],
[
0.91591514,
0.1319357,
-0.75066212
],
[
0.48826234,
0.57910463,
0.80402845
],
[
0.28745649,
0.38325363,
0.29989844
],
[
0.00377515,
-0.38746638,
0.55434977
],
[
-0.18661953,
-0.35980087,
0.18836932
],
[
0.5377273,
-1.20010889,
0.27836902
],
[
-0.06271108,
-0.64760657,
-0.24733619
],
[
-0.96559313,
-0.49309508,
0.01867922
],
[
-0.41745712,
0.03804424,
0.09138505
],
[
-0.09296604,
-0.58505252,
-0.40231285
],
[
0.06526648,
0.25033961,
-0.06212299
],
[
-0.1258619,
-0.11277397,
-0.60807141
],
[
-0.16672561,
-0.36725143,
-0.2423647
],
[
0.47336175,
0.01770539,
-0.55681086
],
[
1.12899957,
-0.71650676,
0.47545445
],
[
-0.21845711,
-0.69053509,
0.23927208
],
[
0.90514681,
-0.04856898,
0.99765341
],
[
-0.32335194,
0.94845073,
0.67287266
],
[
0.18974414,
-0.46122968,
-0.83527907
],
[
0.66908084,
0.0887537,
0.33232842
],
[
-0.74713907,
-0.26165389,
-1.86314571
],
[
0.18975788,
0.08586955,
-0.19230473
],
[
-1.56368144,
1.14423992,
-0.00646049
],
[
0.30944377,
0.80626977,
0.1297794
],
[
0.70121885,
-0.2662566,
-0.32526335
],
[
0.70107506,
-0.05971277,
-0.57560753
]
] |
[
[
0.0330483079908889,
-0.007340573191067751,
0.0032978916814812138
],
[
-0.007340573191067751,
0.026655164452890266,
0.0081415519054864
],
[
0.0032978916814812138,
0.0081415519054864,
0.02511065997824352
]
] | true
| null | null | null | null | null | 2.584626
| 1.013276
| null |
CO_1183552750658659238514089
|
11835527506586592385140897326780251854512944678978110263282910689471484061488440001991116958243068020814576271504299733518060734493863989018135062508460845
|
3329378208505552246164115974260107951146271611496429861983993282849268120781268999513780709034651023869838677299158490296284823296252494724671796319293630
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23232641,
1.49772905,
8.48664265
],
[
0.85703602,
10.40456731,
6.43109793
],
[
2.01396787,
5.64395142,
3.95757424
],
[
2.39129449,
7.06172477,
1.08420904
],
[
11.24755605,
5.19034814,
10.26489558
],
[
9.22040908,
8.49360795,
4.74169157
],
[
7.4930247,
0.50665334,
8.15858303
],
[
5.79375449,
2.59173748,
6.15701173
],
[
9.72849504,
2.45819798,
0.04517103
],
[
9.54208642,
0.7416919,
5.279175
],
[
1.39637557,
9.98642802,
9.83675162
],
[
5.9814788,
6.30715604,
4.41270678
],
[
4.3714449,
10.57911026,
6.11171936
],
[
6.19966579,
2.6606727,
10.08075911
],
[
5.1987856,
6.42019664,
9.59793714
],
[
10.92577436,
5.92488407,
7.07298567
],
[
7.3557145,
4.86381428,
1.16314803
],
[
3.89021133,
1.03450347,
2.95529054
],
[
8.43658076,
7.97906437,
8.39568686
],
[
10.25462568,
6.04992821,
2.16388196
],
[
2.50250491,
2.12180775,
5.86288627
],
[
4.11987085,
9.51844652,
0.25196276
],
[
0.49898606,
2.76021833,
3.14916816
],
[
9.228888,
10.47890503,
11.03715914
],
[
2.70506777,
7.63177193,
7.01737672
],
[
2.92259176,
1.16819059,
11.2053597
],
[
2.8492209,
4.16824396,
8.48634242
],
[
3.81804776,
4.16744523,
0.47256306
],
[
7.22317643,
8.11517307,
0.48224518
],
[
7.41919409,
10.97200108,
2.39916071
],
[
3.55282852,
8.57356342,
3.81243714
],
[
8.64553881,
3.92767533,
4.75788671
],
[
1.04491805,
5.30714426,
8.59493945
],
[
7.8119621,
7.08752805,
4.78645327
],
[
5.88227816,
0.38052937,
6.71871185
],
[
10.39445738,
10.05026063,
5.55220256
],
[
3.94432331,
8.30688142,
1.90620378
],
[
0.28090784,
4.85450501,
3.05209612
],
[
10.10347486,
2.24648232,
4.08863041
],
[
3.65286811,
6.19527899,
8.25949976
],
[
9.68802033,
7.59612894,
6.62954579
],
[
7.99204849,
9.93618803,
8.00215003
],
[
1.14014621,
6.55991516,
5.99599321
],
[
8.33476061,
8.74342534,
10.2661893
],
[
9.28920279,
1.12285029,
7.26594843
],
[
1.45353406,
8.78626147,
8.09930841
],
[
3.66249313,
6.12200467,
11.15957381
],
[
2.7295694,
0.27675646,
6.74503436
],
[
10.01027264,
4.55975382,
0.44546458
],
[
1.82945163,
3.83001437,
4.75137981
],
[
2.39499688,
3.6929217,
10.36116051
],
[
4.3865192,
1.87371641,
10.28322872
],
[
8.66074874,
0.62509292,
1.18008492
],
[
5.81562075,
3.69889487,
0.69345554
],
[
8.52831489,
9.4548653,
1.3520436
],
[
11.03933045,
9.81128788,
10.9499864
],
[
2.91940679,
5.16369481,
2.06257935
],
[
2.26139178,
8.59938539,
11.06013921
],
[
6.48071038,
4.38552844,
5.2599628
],
[
10.38541221,
7.56407288,
3.4650612
],
[
8.3719544,
10.56575057,
4.23937303
],
[
1.22830394,
0.84617744,
10.06715685
],
[
3.38997211,
10.71960859,
10.16129828
],
[
9.9392086,
6.138037,
8.95964869
],
[
9.94315457,
4.54871453,
6.07021865
],
[
8.43056976,
6.7257535,
1.43905818
],
[
6.01045107,
9.74687825,
1.29867371
],
[
6.09407279,
5.55279499,
2.55410966
],
[
5.41838765,
8.22199884,
4.34396394
],
[
2.29930896,
9.05233349,
5.53753907
],
[
9.5890806,
0.88291804,
10.02821831
],
[
6.7173293,
6.05248382,
10.96293925
],
[
4.3093201,
8.85812844,
7.05259916
],
[
0.18106198,
10.85393379,
8.21864937
],
[
4.89909586,
4.35981398,
9.56427614
],
[
1.95872622,
1.54745377,
3.79067341
],
[
1.48382022,
2.76633005,
7.70168342
],
[
0.52597861,
6.43816633,
0.52809938
],
[
3.49824274,
11.18246007,
1.35772367
],
[
5.93158323,
0.95253292,
2.82054422
],
[
4.34534342,
1.7394891,
4.96294785
],
[
6.79765718,
7.05139347,
8.43180116
],
[
6.94271701,
0.7576856,
9.99915881
],
[
3.62592451,
6.49701406,
4.9717031
],
[
0.20944601,
1.04961063,
5.99324296
],
[
1.8567904,
7.52090672,
3.03090204
],
[
8.69754429,
4.56353936,
2.83652807
],
[
10.83946505,
3.11376366,
9.71930507
],
[
3.21705438,
2.46895381,
1.58339213
],
[
7.92556838,
3.22886363,
11.01789335
],
[
11.27886515,
2.18519863,
1.4613357
],
[
3.88530677,
10.56561133,
4.11832732
],
[
7.94323988,
2.08116389,
5.31707223
],
[
5.31430465,
8.19006366,
10.61994944
],
[
6.49906403,
2.56305627,
8.04827524
],
[
3.92222343,
3.22842302,
6.98467952
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3436"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185566320198621051399200
|
11855663201986210513992000467978842781638824733445971544624093970926054307974360898724809108048531982490054225861043775718498768795697755804343352495887991
| 2025-04-16T15:44:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.372469
|
[
[
-0.07517918,
-0.37353172,
0.11893586
],
[
0.68215105,
-1.15336904,
-1.06427757
],
[
-1.02980081,
-0.63454405,
0.26426612
],
[
0.90939595,
0.17699501,
-0.07709331
],
[
0.07313698,
1.16299373,
-1.61775351
],
[
-0.02535282,
0.6208815,
1.02708466
],
[
-0.05961262,
-0.76336486,
0.2055215
],
[
0.19776287,
-0.30356846,
0.02330911
],
[
-0.23858113,
-0.35694579,
0.02051034
],
[
0.10481284,
-0.42246322,
0.10154961
],
[
0.05827023,
-0.54552969,
0.44387884
],
[
0.15320321,
-0.10145747,
-0.53963333
],
[
-0.41534986,
0.79421415,
0.19634483
],
[
0.62327607,
1.05785256,
-0.83121038
],
[
0.45797854,
0.08358365,
-0.72396036
],
[
1.11840964,
0.74536046,
0.04281411
],
[
1.42256778,
0.40602012,
0.5606983
],
[
-1.18402353,
-0.79328918,
-0.14506537
],
[
-1.89126758,
1.12757913,
0.6507521
],
[
-0.74255083,
-0.99476049,
0.6416295
],
[
-0.99582664,
0.01587907,
0.18996817
],
[
0.39925321,
-0.3889167,
0.89995642
],
[
-1.28762508,
-0.16320567,
0.11517377
],
[
-0.65645134,
0.16120109,
-0.06651146
],
[
-0.5652766,
-0.46401815,
1.16781991
],
[
-1.64774556,
-0.02886557,
0.44750711
],
[
-0.26954946,
-0.08395697,
-1.1738254
],
[
-1.17617021,
-2.1690856,
-0.2224163
],
[
0.28830281,
0.68270171,
-1.2209742
],
[
0.13433246,
0.33647315,
0.19699643
],
[
0.14583262,
1.39990555,
-0.79219853
],
[
0.53345532,
0.27769814,
0.84703063
],
[
-0.2567459,
-0.29317585,
-0.08917593
],
[
-0.40046371,
0.08480595,
0.41272573
],
[
-0.05005204,
0.24815346,
-0.35553077
],
[
-0.7354456,
-0.32563833,
-0.07593654
],
[
0.12241015,
0.65826023,
-0.29993275
],
[
0.72001582,
0.85294469,
0.21990477
],
[
1.01477314,
-1.06657837,
-0.37935227
],
[
0.15124093,
0.34308237,
-0.37736208
],
[
0.27899229,
-1.30484874,
-0.07770111
],
[
-0.02513614,
-0.87957294,
-0.00027487
],
[
-0.36715777,
-0.181953,
-0.34840207
],
[
0.57372148,
-0.39714466,
0.22055426
],
[
0.89592219,
-0.04367156,
-0.64684713
],
[
0.71310233,
-0.17407758,
-0.28864901
],
[
0.4796561,
1.17376622,
-0.84714381
],
[
-0.15308496,
-0.59214437,
0.08196979
],
[
-0.27730969,
-0.06882272,
-0.86403668
],
[
0.60362782,
2.73950103,
0.3993028
],
[
0.91992424,
-0.22832762,
0.15223629
],
[
0.91583668,
0.04522703,
-0.34602058
],
[
0.15216429,
-0.15259107,
-0.53758816
],
[
0.14982219,
-0.09062207,
0.07704028
],
[
-0.08718845,
0.25827727,
0.74507908
],
[
1.69193704,
-0.14947718,
-1.06832074
],
[
-0.30898415,
0.12037864,
1.40057997
],
[
0.14928383,
0.8204889,
-0.07067485
],
[
-0.51655616,
0.69287997,
0.02801939
],
[
0.93219777,
-0.65174713,
-1.23737512
],
[
0.12704817,
0.37038527,
-0.44131209
],
[
-0.29705928,
-0.13672474,
-0.21000787
],
[
-0.94590341,
-0.46122532,
-0.99749635
],
[
0.41565678,
-0.28294895,
0.73083525
],
[
0.38631598,
0.20346771,
-0.26598302
],
[
0.37240783,
-0.18854308,
-0.59187514
],
[
-0.62507303,
0.2001646,
0.59217567
],
[
-0.52262733,
0.14727061,
0.71802199
],
[
0.42879286,
-1.05504951,
0.08034072
],
[
-0.03748714,
0.05224802,
0.4744034
],
[
-0.79996427,
-1.0238419,
0.5839252
],
[
-0.0475517,
-0.50795718,
-0.32902366
],
[
0.64306015,
0.84324857,
-0.26785879
],
[
-0.51836935,
0.19792439,
0.9128901
],
[
-0.28924853,
0.17841031,
0.05969881
],
[
0.499262,
-1.28388949,
0.12450884
],
[
0.46281851,
0.54251537,
0.30786437
],
[
-0.92059583,
-0.31384123,
0.29183021
],
[
0.15718058,
-0.00643979,
0.37581492
],
[
0.3616699,
0.31223298,
0.01566944
],
[
0.96853706,
-0.0173666,
-0.24873426
],
[
0.28369928,
-0.31174855,
0.2304779
],
[
-0.37175378,
0.56919021,
-0.14962299
],
[
0.28168001,
-0.09273162,
-0.5908334
],
[
-0.36030194,
1.52222683,
0.01761722
],
[
-0.03975528,
-0.63167594,
0.31802641
],
[
-0.49553008,
-0.31490662,
-0.05192033
],
[
-0.36315193,
2.63764407,
0.67812852
],
[
0.69362376,
-0.07568862,
-0.19487779
],
[
0.43233544,
-0.14915097,
0.38760469
],
[
-0.50891443,
-0.34583142,
0.11249834
],
[
0.17280962,
-0.89763343,
-0.50328323
],
[
0.00750905,
-0.65312989,
-0.1378449
],
[
-0.61781815,
-0.02198098,
0.7080321
],
[
-1.02035539,
-0.05579819,
0.6836158
],
[
-0.15142577,
0.42030686,
1.0079118
]
] |
[
[
0.023626679916911194,
-0.005876357011937245,
0.007780607286464781
],
[
-0.005876357011937245,
0.02306951936518983,
0.002409809480350645
],
[
0.007780607286464781,
0.002409809480350645,
0.029713700700631274
]
] | true
| null | null | null | null | null | 2.833492
| 1.011425
| null |
CO_1328448437813079247332252
|
1328448437813079247332252343992885343311516215627727031358538057711514942575410709266342832473858735879396060092469967230796977712703109822494026680029657
|
12157637583248625355998077318118689259375800444257847579848469541001092034136689974051252604180345499755849957381824670828188965802358642939816708494789073
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11909613,
1.5914931,
8.7467372
],
[
1.01951266,
10.43164482,
6.42240738
],
[
1.89660029,
5.61867984,
4.10549966
],
[
2.20195696,
7.0206002,
1.03844763
],
[
10.89063145,
5.1515041,
10.34214023
],
[
9.10266479,
8.67997816,
4.93344434
],
[
7.6047053,
0.2926891,
7.81683267
],
[
5.82097328,
2.61892512,
6.16946586
],
[
9.77297576,
2.46255726,
0.28339343
],
[
9.7444816,
0.76113024,
5.35125337
],
[
1.38975832,
10.03288461,
9.76838876
],
[
5.90886964,
6.47465156,
4.59170383
],
[
4.53911534,
10.1662945,
6.01680253
],
[
6.29246728,
2.78475054,
9.97059723
],
[
5.18031877,
6.4853862,
9.52767659
],
[
10.71040843,
5.83596364,
7.0992078
],
[
7.25424444,
4.99974725,
1.25333466
],
[
4.04858475,
1.02947621,
2.95999751
],
[
8.42762215,
7.83593736,
8.18790165
],
[
10.21048077,
6.25951675,
2.15396566
],
[
2.56752249,
2.03608576,
5.79432448
],
[
4.17530725,
9.48213213,
0.18690757
],
[
0.54862185,
2.81135301,
3.27541834
],
[
9.24566797,
10.5878407,
10.87047561
],
[
2.60863448,
7.53604368,
6.9479379
],
[
3.18567832,
1.23706995,
11.12291082
],
[
2.80018649,
4.14299537,
8.64487841
],
[
3.8531799,
4.31818003,
0.73334757
],
[
7.24292927,
8.13682168,
0.34499752
],
[
7.51529848,
10.88351083,
2.26101394
],
[
3.32126144,
8.4964878,
3.8063526
],
[
8.45611291,
3.85876843,
4.69512813
],
[
0.89723871,
5.25653232,
8.69905667
],
[
7.59178734,
7.32711622,
4.93826144
],
[
5.84956975,
0.17336808,
6.72000953
],
[
10.58588522,
10.14852602,
5.46319478
],
[
3.75870719,
8.16380573,
1.85451554
],
[
0.10936393,
4.87161954,
3.13974322
],
[
10.01395758,
2.51960472,
4.24923303
],
[
3.48416192,
6.06563675,
8.26018905
],
[
9.84894924,
7.68212476,
6.69078326
],
[
8.14343293,
9.71961346,
7.26927603
],
[
1.12448243,
6.23182427,
6.0226615
],
[
8.29551437,
8.71350207,
9.99570443
],
[
9.39874652,
1.09486097,
7.29581856
],
[
1.39346897,
8.74436977,
8.06100557
],
[
3.45291196,
5.99293321,
11.10337584
],
[
2.90297532,
0.10236737,
6.52044368
],
[
9.84292588,
4.6552037,
0.67707109
],
[
1.67942446,
3.62001547,
4.81572634
],
[
2.61932765,
3.4247595,
10.47551171
],
[
4.93253559,
1.5494463,
10.4467606
],
[
8.73727419,
0.81912564,
1.23671761
],
[
5.71326766,
3.79955963,
0.93337204
],
[
8.62957128,
9.50528724,
1.10924781
],
[
11.01459022,
9.81502426,
10.82498475
],
[
2.7958415,
5.22366518,
2.14229928
],
[
2.30200403,
8.53023638,
11.01725335
],
[
6.48131968,
4.40675038,
5.2920499
],
[
9.98817628,
7.61661662,
3.65293484
],
[
8.37793368,
10.50666277,
4.12160563
],
[
1.43725678,
0.85272286,
10.10864079
],
[
3.45292533,
10.70355314,
10.15404499
],
[
9.69812957,
6.16863676,
8.88799801
],
[
9.48207209,
4.62548595,
6.2168074
],
[
8.38541957,
6.87148813,
1.45512767
],
[
6.15533088,
9.64674371,
1.1366839
],
[
6.1193991,
5.93541693,
2.73652166
],
[
5.14576489,
8.62008788,
4.66560004
],
[
2.12893528,
8.91881031,
5.41891345
],
[
10.09207869,
1.04460501,
10.21188518
],
[
6.54835392,
6.22282748,
11.13417398
],
[
4.16790906,
8.63949722,
7.26401017
],
[
0.38332018,
10.98683679,
8.16881283
],
[
5.11342842,
4.33060232,
9.51956508
],
[
2.07078874,
1.61164633,
3.64763703
],
[
1.51406037,
2.64052241,
7.68129657
],
[
0.33717333,
6.46830056,
0.46446277
],
[
3.53911409,
11.17473853,
1.28030205
],
[
5.97480864,
0.68949904,
2.67115015
],
[
4.39044421,
1.95747125,
4.83400101
],
[
6.65554416,
6.94084968,
8.19940012
],
[
7.68893303,
11.2857176,
9.70173169
],
[
3.58929608,
6.57835661,
4.92808047
],
[
0.48823398,
0.89357462,
5.66776229
],
[
1.59945267,
7.40410279,
3.0406791
],
[
8.66724884,
4.78979775,
2.94657109
],
[
10.9058433,
3.16998236,
9.91257702
],
[
3.33860302,
2.43518687,
1.50673038
],
[
7.89230108,
3.31334922,
11.04854636
],
[
0.10060154,
2.49681612,
1.39580705
],
[
3.70656679,
10.62185405,
4.10152502
],
[
7.68873193,
2.09180608,
5.32654521
],
[
5.4046875,
8.33150847,
10.32847544
],
[
6.86717644,
2.36140215,
8.00399754
],
[
3.95943059,
3.18577768,
6.96522532
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4309"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185718510578095449871223
|
11857185105780954498712238728696795050072406700990257246171032424348001100100177181918437053402675337546526704966656124083641536511222740839643699614304960
| 2025-04-16T16:22:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.407284
|
[
[
0.10257891,
0.23173884,
0.61004221
],
[
-0.60089584,
0.22709622,
0.8158614
],
[
0.73257877,
0.12826367,
0.37202927
],
[
-0.29041793,
0.19111071,
-0.17163771
],
[
-1.39276038,
-0.56207202,
0.09278284
],
[
1.28477777,
-0.80629929,
-1.35469441
],
[
-0.83896318,
-0.01177607,
0.28337884
],
[
0.72556931,
-0.09259965,
0.06380657
],
[
0.26842165,
0.16288682,
0.41162889
],
[
-1.002224,
-0.28774258,
0.76537652
],
[
-0.20592894,
-0.23797978,
0.52353383
],
[
-0.55773817,
0.1722722,
1.09247954
],
[
1.1510186,
-0.130848,
-0.00453702
],
[
0.94315757,
-0.05901879,
0.52260164
],
[
0.70211425,
0.01720485,
-0.10475046
],
[
-0.54696377,
-0.16452284,
-0.43559023
],
[
0.42625289,
-0.14760184,
-0.40877862
],
[
-0.29292193,
-0.53471621,
0.22009587
],
[
-0.50912257,
-0.52105114,
0.39017241
],
[
-0.69859309,
0.17580671,
-0.35423369
],
[
-0.62575115,
0.62482308,
-0.63451675
],
[
0.76263542,
0.18349888,
0.50370559
],
[
0.25499692,
-1.48970707,
-0.85321897
],
[
-0.66464793,
0.18984739,
0.79123446
],
[
-0.25474086,
-0.5555343,
0.37287551
],
[
-1.77974175,
-0.76775691,
-1.24637056
],
[
-0.3861959,
-0.94401374,
-0.8276377
],
[
1.64765592,
1.98574203,
-1.64241004
],
[
-0.03880267,
0.0019502,
1.06450617
],
[
0.11972563,
0.18342732,
-0.76791095
],
[
0.44873624,
-0.21386,
0.02056342
],
[
-0.51737381,
-0.36656396,
0.20417914
],
[
0.38586086,
-0.34060822,
1.04207861
],
[
0.24797843,
-0.35836092,
0.49944647
],
[
0.62365356,
-0.50049307,
0.14195855
],
[
-0.77558239,
0.14856205,
-0.47154352
],
[
0.03025533,
-0.44898498,
-0.17138807
],
[
0.33430077,
1.58320782,
0.57096091
],
[
0.71708101,
0.04633711,
-0.30112784
],
[
-0.71094642,
1.25915908,
-0.22573692
],
[
0.18500002,
-0.22864291,
0.02083505
],
[
-0.34625258,
1.38641041,
-0.13577406
],
[
0.11106269,
-0.07389666,
-1.47599044
],
[
-0.12589657,
0.07035385,
-0.6077063
],
[
0.0291955,
-0.04167041,
-0.37190211
],
[
0.24283788,
0.227462,
0.11969306
],
[
0.02705932,
-0.72880775,
-0.55222423
],
[
-0.76162246,
1.26668399,
0.46642664
],
[
-0.02915541,
-0.31336536,
-0.49217822
],
[
-0.09134248,
-0.00253404,
-0.14275908
],
[
0.83973834,
0.1921394,
-0.24898946
],
[
0.31624375,
0.70426634,
-0.70600097
],
[
-0.04061742,
-0.05790313,
-0.30074241
],
[
-0.39613875,
0.77069968,
0.07872815
],
[
-0.42185102,
0.10139127,
-0.10178551
],
[
0.13459988,
0.41077122,
-0.26678505
],
[
-0.09505055,
0.35364124,
1.03661652
],
[
-0.11835764,
0.65257344,
-0.5221598
],
[
0.23544481,
-0.24100984,
0.02922292
],
[
-0.349963,
-0.01760134,
-0.19680629
],
[
-0.19975783,
0.05643725,
-0.01991549
],
[
0.66345159,
-0.16718019,
0.31916894
],
[
-0.09307094,
0.35553551,
0.08632082
],
[
0.08011366,
0.00809075,
0.82640996
],
[
0.63846028,
0.25471589,
0.63257458
],
[
0.3296284,
-0.36483059,
0.77711083
],
[
0.27562167,
-0.72047261,
0.88463822
],
[
0.17528329,
-0.61870908,
-1.62517658
],
[
-1.49754442,
0.59469489,
-0.25477222
],
[
0.34611541,
-0.46447845,
-0.19261911
],
[
-0.16433889,
0.29914466,
-0.24687881
],
[
-0.69216999,
-0.10346685,
0.05248865
],
[
0.1486274,
0.55599074,
-0.36375386
],
[
0.32953391,
-0.40018473,
-0.5976907
],
[
-0.85079633,
-1.22312874,
0.38295606
],
[
-0.76982253,
0.33563879,
-0.20204935
],
[
0.15777784,
-0.36010943,
-0.40782408
],
[
0.66424161,
0.86013011,
0.71503273
],
[
0.48027443,
-0.98100479,
0.09260416
],
[
0.35817336,
-0.58010166,
0.22263165
],
[
0.43245002,
-0.03000752,
-0.35816264
],
[
0.31174889,
0.04024185,
0.42958183
],
[
0.61956335,
0.44106609,
-0.67352904
],
[
0.22890821,
-0.22943257,
-0.70528533
],
[
-0.2371402,
0.4906179,
-0.00372376
],
[
0.20494833,
-0.05943973,
-0.29430474
],
[
-0.36289394,
0.86880866,
-0.90015016
],
[
-0.08150531,
0.18313673,
0.69553181
],
[
-0.54428358,
-1.30122667,
1.51514994
],
[
0.15178389,
-0.04673722,
-0.22003803
],
[
0.08538558,
0.07477192,
0.43120128
],
[
0.56392368,
-0.33717743,
0.67632353
],
[
-0.52270631,
-0.074601,
0.47074961
],
[
0.09027008,
0.28611165,
0.04532777
],
[
0.39261685,
-0.33217477,
0.11633064
],
[
-0.28227475,
0.30049144,
0.61073668
]
] |
[
[
0.04157980957601051,
-0.003402438407369875,
0.0003047353292149599
],
[
-0.003402438407369875,
0.03146322864506001,
0.008268875121511199
],
[
0.0003047353292149599,
0.008268875121511199,
0.0335343106948924
]
] | true
| null | null | null | null | null | 3.058668
| 0.893233
| null |
CO_1059042229477306591139083
|
10590422294773065911390833735029160515314970205008483172878695767011827323647648914874479046525918730349670989430228208764535167281906579946318001443543814
|
666260865234840916244404898629146626263759587344242945390276293680758128960842814068873201716077906703400620955022397716391251883675474124461027475871177
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2458088,
1.4116256,
8.47697311
],
[
1.04237422,
10.24891627,
6.49178196
],
[
1.69695604,
5.66629046,
4.13973382
],
[
2.30412232,
7.06881333,
1.02674658
],
[
0.05689621,
5.03610605,
10.15916708
],
[
9.19154614,
8.62092468,
4.83430091
],
[
7.48831217,
0.37865173,
8.09956989
],
[
5.78762293,
2.66221035,
6.23711336
],
[
9.66299052,
2.42022054,
0.05443906
],
[
9.74546727,
0.71500299,
5.36032732
],
[
1.45493371,
9.91833232,
9.7219188
],
[
5.97230051,
6.51518269,
4.51963962
],
[
4.42850528,
10.63534551,
5.92293958
],
[
6.0291488,
2.68983508,
10.07138719
],
[
5.25352512,
6.48006811,
9.5959871
],
[
10.85828966,
6.00410709,
7.04101447
],
[
7.15076983,
4.89902539,
1.26720158
],
[
3.95957459,
1.09899411,
3.00642239
],
[
8.47811093,
7.90250164,
8.29993652
],
[
10.18457507,
5.94838213,
1.99231608
],
[
2.45636668,
2.08232993,
6.05682938
],
[
4.20116004,
9.61374107,
0.12996955
],
[
0.59623972,
2.74368953,
3.2388947
],
[
9.61902903,
10.3479293,
11.20024078
],
[
2.94025351,
7.57822938,
6.80476829
],
[
2.70176521,
1.222429,
11.27757097
],
[
2.94345682,
4.26305451,
8.64051982
],
[
3.51934856,
4.15120771,
0.73025755
],
[
7.29221225,
8.19388569,
0.27851844
],
[
7.45021316,
11.0445238,
2.30335202
],
[
3.43556132,
8.54227233,
3.72951196
],
[
8.57700228,
3.80283942,
4.7072537
],
[
1.0226582,
5.24395017,
8.2732339
],
[
7.57578276,
7.55189429,
4.92415105
],
[
5.90607464,
0.45705902,
6.74696242
],
[
10.66795943,
10.10507278,
5.48766672
],
[
3.5342604,
8.63762977,
1.75099698
],
[
0.15448036,
4.67875184,
3.05350223
],
[
10.26680937,
2.32297027,
4.28858283
],
[
3.69679335,
6.11806459,
8.12300643
],
[
9.72568202,
7.74553354,
6.65674203
],
[
7.96843498,
9.73525696,
7.8234761
],
[
1.1874532,
6.53551697,
6.03295428
],
[
8.63827068,
8.74638847,
10.25001886
],
[
9.34118742,
1.03494816,
7.38027572
],
[
1.67101952,
8.75466902,
7.93251634
],
[
3.81884049,
6.18952743,
0.06324121
],
[
2.84307632,
11.32814326,
6.7181397
],
[
10.04395143,
4.5042056,
0.41258906
],
[
1.82931352,
3.77956501,
4.93311748
],
[
1.95122176,
4.15094158,
10.54563234
],
[
4.05347039,
2.26526876,
10.44246466
],
[
8.79889788,
0.69890823,
1.23115627
],
[
5.49779545,
3.70979877,
0.83543227
],
[
8.59968393,
9.43544305,
1.41646218
],
[
0.05070461,
9.60940876,
11.1440939
],
[
2.67606016,
5.18827166,
2.17079106
],
[
2.47588534,
8.415328,
10.8210168
],
[
6.59770488,
4.36154434,
5.32283455
],
[
10.14728668,
7.37462069,
3.59102746
],
[
8.52130258,
10.60805624,
4.12448107
],
[
1.07495416,
0.81673284,
10.11997861
],
[
3.26994118,
10.7913268,
10.11380797
],
[
10.00521989,
6.3037216,
8.83937542
],
[
9.74681843,
4.77751924,
5.92222355
],
[
8.44092281,
6.71767429,
1.25322725
],
[
6.16662248,
10.03095519,
0.87579277
],
[
6.17096974,
5.68627976,
2.85373074
],
[
5.41932494,
8.23794235,
3.81505596
],
[
2.2398883,
9.09953251,
5.35231257
],
[
9.69718435,
0.70676822,
10.08574286
],
[
6.74607645,
6.17079549,
11.0181187
],
[
4.48286877,
8.83202062,
6.78893886
],
[
0.12389204,
10.68667902,
8.33719749
],
[
5.02657846,
4.48363113,
9.44234173
],
[
2.04526383,
1.41265772,
3.97216908
],
[
1.67777375,
2.64575961,
7.96310137
],
[
0.37992993,
6.33121435,
0.43738197
],
[
3.45969666,
0.0302286,
1.31118584
],
[
5.92269599,
1.03501534,
2.65408502
],
[
4.32729477,
1.65578819,
5.08380119
],
[
6.74890714,
6.98030699,
8.26935693
],
[
6.5495757,
0.69889475,
9.83077981
],
[
3.62306641,
6.65554745,
5.00422979
],
[
0.45938373,
0.98487211,
6.30239038
],
[
1.74308532,
7.41067189,
3.07233795
],
[
8.70300819,
4.38632139,
2.81121298
],
[
10.65058602,
3.11644774,
9.57550973
],
[
2.91587548,
2.50347608,
1.57543153
],
[
7.7375538,
3.18099242,
11.21331984
],
[
11.22280222,
2.20269576,
1.42896559
],
[
3.88519234,
10.58615928,
3.91460612
],
[
7.96690096,
1.97357292,
5.24760418
],
[
5.43545924,
8.32312675,
10.4863388
],
[
6.58585179,
2.6525144,
8.06406274
],
[
3.97654501,
3.28838569,
6.96839963
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3249"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1185733917086805583159344
|
11857339170868055831593440131404814496705605182938805759666024347976926043382395502310041882339005648816444057008989627792684343752886425724714905708517728
| 2025-04-16T18:14:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.814631
|
[
[
-0.85526327,
-0.37075475,
-0.68921356
],
[
0.36071077,
0.36101091,
-0.87155189
],
[
0.22767857,
-0.1930214,
1.13645362
],
[
0.01052789,
0.16328752,
-0.44672758
],
[
-0.497577,
0.14839188,
-1.25474947
],
[
0.68843609,
0.94530076,
1.09601339
],
[
0.00076113,
-0.74090397,
0.59474434
],
[
0.23526993,
-0.03414056,
-0.42586481
],
[
-0.8895182,
-0.47000887,
0.14455974
],
[
-0.07700675,
-0.80250075,
0.47839528
],
[
0.27224533,
0.69878318,
-0.15233682
],
[
-0.54469491,
0.57196814,
0.39773113
],
[
0.82129343,
-0.18538118,
-0.78649127
],
[
0.28973012,
-0.82520775,
0.2753001
],
[
-0.49495128,
-0.06583727,
0.37103352
],
[
0.8403637,
1.79587677,
0.88870706
],
[
0.4234661,
-0.48765415,
-0.26641823
],
[
0.53509634,
-0.17978888,
-0.21301142
],
[
-1.23944745,
-0.11301777,
-1.26730368
],
[
0.17968671,
-0.71110935,
-0.5290808
],
[
0.04379131,
1.37528489,
0.0957326
],
[
0.08836022,
0.01300825,
-0.37614037
],
[
0.59425199,
0.55422756,
0.02927875
],
[
-0.18869586,
0.61072959,
0.32808075
],
[
0.760961,
-0.57995162,
-0.98900616
],
[
-0.28547625,
-0.80008653,
0.0977535
],
[
-0.81787601,
0.75978454,
-0.31071888
],
[
-0.03998711,
-0.06803819,
-0.84587905
],
[
-1.07369763,
-0.06466574,
0.4946668
],
[
-0.86921881,
0.73352752,
0.52811838
],
[
0.31553619,
-0.22629037,
-0.2125385
],
[
-1.1591988,
-0.01185367,
0.76297304
],
[
0.21058215,
-0.02691879,
1.0291053
],
[
0.49865948,
0.22034325,
0.21484799
],
[
-1.05413804,
-0.68310405,
-0.21823816
],
[
0.10509715,
0.30047673,
0.03178205
],
[
0.85551264,
0.39908144,
0.21897407
],
[
0.31372945,
-0.06112623,
0.35762999
],
[
0.00271447,
0.2412665,
0.30920011
],
[
0.4804751,
-0.56065969,
0.21465495
],
[
-0.32666806,
-0.5760093,
0.37822901
],
[
0.10716452,
-0.22063004,
0.3578108
],
[
-0.04674914,
-0.00153411,
-0.75392498
],
[
0.81908872,
0.21403295,
-0.11255275
],
[
0.28065011,
0.25142347,
-1.42391177
],
[
-0.70869386,
0.78446444,
0.3148599
],
[
-0.85226806,
0.22579531,
0.97125375
],
[
0.25830633,
-0.38203846,
0.56401358
],
[
0.37952273,
0.54452799,
0.4324776
],
[
-0.08974064,
0.90991494,
-0.45376285
],
[
0.71879171,
0.33308917,
0.20171115
],
[
0.48822409,
0.51109739,
-0.27141939
],
[
0.01517467,
0.43002182,
-0.75812619
],
[
-0.14998098,
-0.50894866,
-0.23198862
],
[
0.52556874,
-0.24749816,
-0.24004447
],
[
-0.42732041,
0.37687429,
-0.22914189
],
[
-0.1832273,
0.51903171,
0.38447009
],
[
0.39280628,
-0.48309353,
0.00895636
],
[
0.48006416,
-0.29602053,
-0.51183595
],
[
-0.00922735,
-0.12790318,
0.23231038
],
[
-0.12334128,
-0.33791139,
-0.02929057
],
[
0.21703175,
0.09903869,
0.88553769
],
[
0.00830548,
-0.17215676,
0.09947531
],
[
-0.35288873,
-0.06164959,
-0.05714611
],
[
-0.55746406,
-1.18006882,
-1.26072701
],
[
0.65127278,
0.0541424,
0.15123334
],
[
0.04155326,
-0.22004965,
0.69252646
],
[
-0.04347803,
-0.27065521,
-0.16111464
],
[
-0.19011353,
0.50408982,
-0.25809784
],
[
-0.9354431,
0.26104275,
0.28613495
],
[
0.2689292,
-0.62938341,
1.07732037
],
[
-0.25467357,
0.68972324,
-1.24971183
],
[
0.53626421,
0.19994173,
0.13616929
],
[
0.37672064,
-0.59508625,
0.93707507
],
[
0.19448584,
-1.47595717,
-0.49771306
],
[
-0.58182771,
-0.14189007,
0.19266463
],
[
0.58699264,
-0.32135663,
0.01606769
],
[
0.37577504,
-0.47618313,
0.1324631
],
[
-1.16122131,
1.12145962,
0.708528
],
[
0.58615694,
-1.10026731,
-0.32541359
],
[
-0.76771594,
-0.19793096,
0.10149551
],
[
0.1037148,
0.34708235,
0.51575501
],
[
-0.37861666,
0.82064597,
-0.40173753
],
[
-0.20939033,
-0.85353462,
-0.33003338
],
[
-0.75283982,
0.47600748,
-0.19854171
],
[
-0.38714771,
-0.39006656,
0.76118674
],
[
0.13392349,
0.28453224,
-0.61604248
],
[
0.87393776,
-0.04842897,
-0.75375088
],
[
0.84531286,
-0.48768619,
-0.36447065
],
[
-0.40745208,
-0.00507164,
-0.08814367
],
[
-0.52511321,
0.23895421,
-0.91393596
],
[
0.27880531,
-0.54173369,
0.1259975
],
[
0.63706815,
0.63733112,
0.50858352
],
[
0.17126387,
-0.73861413,
-0.38924061
],
[
0.51206512,
0.10901146,
1.16618624
],
[
-0.56085431,
0.49714477,
0.28029269
]
] |
[
[
0.04620620606299637,
0.0011354130165072997,
0.0008263098417569919
],
[
0.0011354130165072997,
0.04537135480962325,
0.0010289960536166126
],
[
0.0008263098417569919,
0.0010289960536166126,
0.03439628285955326
]
] | true
| null | null | null | null | null | 2.172829
| 0.899276
| null |
CO_1335769258444587091989559
|
13357692584445870919895595001188388191372491424793111445690654608951454249037434929448116755952105935544234193255209346166160067485900162816768649627838331
|
9733176393304789094763954655419336369906510122202720020063935034620454618180601968086367171619175455207673228129048879658357391387553065568355630664494263
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03480517,
1.57249435,
8.35106894
],
[
0.98057016,
10.19481551,
6.37692467
],
[
1.93781006,
5.6336353,
3.89119497
],
[
2.20670835,
7.24544104,
0.79472349
],
[
11.27263435,
5.06463148,
10.34486601
],
[
9.07730155,
8.42998594,
4.70011926
],
[
7.81073873,
0.48497379,
8.19373002
],
[
5.79414048,
2.58884244,
6.48267844
],
[
9.71488383,
2.35839563,
0.05610575
],
[
9.76477452,
0.66434347,
5.19436367
],
[
1.265247,
9.812631,
9.65641247
],
[
5.74127068,
6.33583306,
4.43191978
],
[
4.55056997,
10.65699231,
6.05997526
],
[
5.86282238,
2.5591146,
10.36495546
],
[
5.28553654,
6.55726212,
9.70485887
],
[
10.90875352,
5.8993936,
7.02218656
],
[
7.12597726,
4.74679089,
1.41226889
],
[
4.16630559,
1.20306408,
3.04606766
],
[
8.65546577,
7.86733959,
8.51855958
],
[
10.12548443,
5.91199251,
2.14772534
],
[
2.43198514,
1.9743891,
5.88155352
],
[
4.72865556,
10.30126253,
11.27893335
],
[
0.88625981,
2.55596476,
3.02825036
],
[
9.31272985,
10.3471914,
11.16042409
],
[
2.88221777,
7.54398479,
6.73861798
],
[
2.30703492,
1.29267879,
0.12849728
],
[
2.89473715,
4.21648485,
8.62575662
],
[
3.54856011,
4.28637742,
0.54869764
],
[
7.18956018,
8.09648905,
0.62085034
],
[
7.56259245,
11.09914504,
2.3768986
],
[
3.40926509,
8.81030708,
3.33980837
],
[
8.5282272,
3.81120256,
4.88456695
],
[
0.92921081,
5.12220146,
8.29207562
],
[
7.37205296,
7.42573985,
4.73735439
],
[
6.22086826,
0.46178854,
6.77052041
],
[
10.58413344,
9.98584681,
5.34091369
],
[
3.15410003,
8.94212618,
1.30692332
],
[
0.25700566,
4.71453078,
3.04007773
],
[
10.52783509,
1.85644904,
3.84624316
],
[
3.53732992,
6.25102288,
8.18375956
],
[
9.66667942,
7.66938672,
6.57680593
],
[
8.17454263,
9.87121826,
8.03071273
],
[
1.1802654,
6.41697361,
5.88650544
],
[
8.32782919,
8.62308296,
10.41739429
],
[
9.43488654,
1.15010443,
7.32275219
],
[
1.67330605,
8.75656377,
7.76742325
],
[
3.70347303,
6.28852403,
11.1264368
],
[
2.84818391,
0.08086728,
6.61002146
],
[
9.98255829,
4.30238516,
0.50461866
],
[
1.97817918,
3.60033502,
4.71205686
],
[
1.78724055,
4.19748485,
10.54742672
],
[
3.67608463,
2.36196466,
10.53994366
],
[
8.99776346,
0.58347517,
1.24949247
],
[
5.42983185,
3.68949338,
0.82536879
],
[
8.55386847,
9.40665931,
1.51865213
],
[
11.1498858,
9.93942715,
11.05983116
],
[
2.83960778,
5.26871544,
2.09659598
],
[
1.5802526,
8.08394735,
10.45222008
],
[
6.6653125,
4.29806872,
5.68241547
],
[
10.13187747,
7.37649086,
3.48499215
],
[
8.4472788,
10.56735325,
4.13461355
],
[
0.99364344,
0.96552055,
9.91973231
],
[
2.93074201,
10.74692572,
10.32859134
],
[
10.1488479,
6.44789898,
9.00441968
],
[
9.76563444,
4.57243816,
6.27941439
],
[
8.25933288,
6.55440197,
1.51315594
],
[
6.21162436,
9.91027768,
1.3084706
],
[
6.02236172,
5.14233611,
2.97684252
],
[
5.07189712,
7.78520646,
3.27096016
],
[
2.44686685,
9.07215997,
5.16885122
],
[
8.9918713,
0.74347914,
9.89951416
],
[
6.42110414,
6.1126281,
0.08167734
],
[
4.46319376,
8.86338195,
6.80727823
],
[
0.10993415,
10.77680776,
8.09805298
],
[
4.73045424,
4.5419108,
9.73682667
],
[
2.19759905,
1.20816748,
3.87885754
],
[
1.53081916,
2.73286641,
7.69080309
],
[
0.11944055,
6.41987613,
0.61657287
],
[
3.84271627,
0.22928564,
1.25514263
],
[
6.13656586,
1.25349576,
2.72052762
],
[
4.54994447,
1.80757608,
5.05934386
],
[
6.97014404,
6.861829,
8.50790731
],
[
5.93420195,
0.46864099,
10.50389711
],
[
3.74904626,
6.45793594,
5.0998009
],
[
0.53554788,
0.92243302,
6.10074476
],
[
1.89668866,
7.46005287,
2.89687288
],
[
8.69667372,
4.42802841,
3.02319522
],
[
10.46517622,
3.07814173,
9.68586941
],
[
2.74849825,
2.66618328,
1.79179231
],
[
7.72552499,
3.02794593,
0.0182663
],
[
0.40032856,
1.82602194,
1.19837161
],
[
4.28413983,
10.66833852,
3.99711709
],
[
8.06198581,
1.9087799,
5.0606309
],
[
5.45800845,
8.48822913,
10.61204617
],
[
6.53231467,
2.38714278,
8.38274568
],
[
4.00717547,
3.10650311,
7.20442489
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_590"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186875788338480639049189
|
11868757883384806390491895305486267076615920805005927509429984531547424474444730864967187316887521712994076661289140185575392880423102239373773399293688249
| 2025-04-16T16:55:24
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.637702
|
[
[
0.49722368,
0.51195164,
-0.09845318
],
[
0.51461171,
-0.59677461,
-0.83500951
],
[
-1.98506353,
-1.65644987,
-0.90691843
],
[
0.14953623,
0.04671879,
-0.60168388
],
[
-0.84669121,
-0.32233459,
-0.16087991
],
[
0.68300779,
0.41672348,
-0.86884646
],
[
0.97979116,
-0.09446993,
1.07172754
],
[
-0.66692545,
0.52231083,
-0.00962621
],
[
-0.1186891,
0.07139692,
0.5021091
],
[
0.4227498,
-0.13900448,
-1.02335826
],
[
0.66308615,
-0.5321229,
0.04152411
],
[
0.5240798,
0.06533344,
0.49211638
],
[
-0.36901751,
-0.88725862,
0.39140955
],
[
-0.35585531,
-1.49354618,
-0.28891501
],
[
-0.5943568,
0.59742116,
-1.13344481
],
[
-0.33835824,
0.46646335,
0.64228107
],
[
0.63210372,
0.98958259,
-0.47781867
],
[
-0.09308229,
-0.37193039,
1.74085409
],
[
-0.52137809,
-1.22851778,
-1.32185094
],
[
-0.12670802,
-0.55745562,
-1.1914124
],
[
0.21712865,
0.15144784,
-0.25277465
],
[
0.27965148,
-0.61733483,
-1.45838747
],
[
0.08558863,
0.44827327,
0.12179308
],
[
-0.35382753,
1.38965724,
-0.40924011
],
[
0.9946243,
0.08196476,
-0.59821415
],
[
0.32645256,
-0.0665849,
-1.13453293
],
[
1.01666915,
-0.43525852,
-0.3039074
],
[
-0.4479771,
-0.24963624,
-1.79006392
],
[
-0.57403945,
-0.3409378,
0.56715979
],
[
0.05488964,
0.51165736,
0.01907064
],
[
0.46877711,
0.6147875,
-0.30207096
],
[
0.31669444,
-0.74314802,
0.42730281
],
[
-0.42479533,
-0.03604416,
-0.07868987
],
[
-0.13609303,
0.12294323,
0.01498211
],
[
0.87375593,
0.44628882,
1.10846141
],
[
0.38263763,
0.14635866,
0.83282675
],
[
0.438677,
0.20860661,
0.07560022
],
[
0.6387895,
-0.519264,
0.36118522
],
[
-0.1482045,
0.0516399,
-0.43401392
],
[
0.52378663,
-0.15983685,
0.02794964
],
[
0.10917581,
-0.19328775,
0.94090359
],
[
-0.3710671,
0.45660975,
-0.55582769
],
[
-0.31800862,
-0.020881,
-0.04481106
],
[
-0.14389773,
0.91611531,
1.95410195
],
[
-1.36200765,
-0.47832894,
1.24621592
],
[
-0.46952823,
0.90914699,
0.6438984
],
[
-0.35777606,
-0.36601446,
0.6744088
],
[
-0.94310248,
0.09678847,
0.19218577
],
[
0.32577589,
0.80727089,
0.47477583
],
[
-0.16767143,
1.01850103,
-1.20890556
],
[
-0.19630523,
-0.44632789,
0.78097417
],
[
-0.69235751,
0.75953898,
0.17103983
],
[
0.00358392,
0.07780787,
-0.10356744
],
[
0.33101201,
0.00054623,
0.00923025
],
[
-0.45546564,
-0.8187095,
0.49715356
],
[
0.72054887,
0.26323647,
0.19673008
],
[
0.24815242,
0.09522519,
1.77023919
],
[
-0.14318464,
0.27301265,
-0.80998301
],
[
-0.31452909,
0.21817826,
0.00689422
],
[
-0.3279399,
0.44379323,
0.8396895
],
[
0.04576108,
-0.37754256,
-0.54360015
],
[
-0.70822669,
-0.61809496,
0.07501701
],
[
-0.25657637,
-0.38513558,
0.30053689
],
[
0.99210766,
-0.6070596,
-0.14091657
],
[
0.19333441,
0.24743175,
0.93466926
],
[
0.06177951,
0.33743893,
-0.27295547
],
[
1.1656122,
0.57514637,
1.46335753
],
[
-0.24069619,
-0.4152427,
0.13612041
],
[
-0.4336893,
-0.95380947,
-0.30945289
],
[
-0.04941792,
0.43279671,
0.1417947
],
[
0.19105513,
-1.58905401,
-0.26453209
],
[
0.8437595,
-1.05264229,
0.70770073
],
[
0.05526227,
0.30377666,
-0.4471385
],
[
-0.28901054,
0.30204547,
0.26239227
],
[
0.42007594,
1.14158519,
0.33449456
],
[
-1.34680225,
0.69194533,
0.2365756
],
[
-0.69676789,
0.24955899,
1.12660582
],
[
-0.24924788,
0.86365933,
0.07092964
],
[
-0.40942664,
-0.06038541,
0.43745202
],
[
1.5823986,
-0.11952961,
-0.6977994
],
[
0.00798513,
0.45838616,
-0.05138417
],
[
0.11332226,
0.10475495,
-0.42094511
],
[
0.05999504,
-0.56301013,
-1.15165332
],
[
1.6932135,
0.43846354,
-0.42956022
],
[
0.97744307,
-0.13800743,
-0.5830149
],
[
-0.78133231,
-0.83738781,
0.31876797
],
[
-0.27467351,
-0.03829096,
-0.82263442
],
[
0.30145521,
0.53824632,
-0.20639989
],
[
0.24811349,
-0.04575919,
-0.40417667
],
[
-0.68596206,
0.62574975,
0.15097154
],
[
0.27141611,
-0.202483,
0.58123684
],
[
-0.30053877,
0.01968863,
-0.14852247
],
[
-0.39669241,
0.05045547,
-0.49935102
],
[
-1.5319438,
-0.36993941,
-0.57898531
],
[
0.21261261,
-0.249472,
0.09144732
],
[
0.13561827,
0.45738654,
0.26071199
]
] |
[
[
0.02084059891806905,
-0.005756146488640612,
0.00002824809662832399
],
[
-0.005756146488640612,
0.023825719190022524,
0.0031963567334061557
],
[
0.00002824809662832399,
0.0031963567334061557,
0.022001683586169576
]
] | true
| null | null | null | null | null | 2.739855
| 0.99703
| null |
CO_7191806437894515027859789
|
7191806437894515027859789314397749266169380860827536407718892669002550936200359774517065572183854260443074657911552728446324597039933868310326437587747226
|
12148474640172905461968786652068310723367010959481815841849289283560280841729493027058389405239960266174458987167154168209913236522658554390703933409251391
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32805715,
1.52567554,
8.57199246
],
[
0.96163225,
10.38369374,
6.44957541
],
[
2.00842942,
5.67285345,
4.25742429
],
[
2.22946704,
7.01767423,
1.1165463
],
[
10.88996006,
5.30076153,
10.21946
],
[
9.11454405,
8.60883854,
4.86255907
],
[
7.55505184,
0.2951995,
7.83009527
],
[
5.83723685,
2.41833711,
6.10494417
],
[
9.72514863,
2.51397654,
0.16121498
],
[
9.67496993,
0.71101918,
5.42133311
],
[
1.38199168,
10.03015714,
9.81575966
],
[
5.89297632,
6.53342191,
4.51633116
],
[
4.54132483,
10.30461121,
5.86232252
],
[
6.24651564,
2.91738809,
9.94278534
],
[
5.25144988,
6.42235005,
9.68355195
],
[
10.86752982,
5.91684088,
7.01076422
],
[
7.34257789,
4.92421993,
1.24328943
],
[
3.88966661,
0.99454222,
2.86457607
],
[
8.40902763,
7.91135739,
8.21010757
],
[
10.15776119,
6.07239075,
2.26203689
],
[
2.51789871,
2.00178668,
5.89796223
],
[
4.19923515,
9.49768783,
0.36292903
],
[
0.55955237,
2.80908313,
3.3166161
],
[
9.22946966,
10.58941505,
10.86775754
],
[
2.72467628,
7.6112966,
7.10108816
],
[
3.19833717,
1.23471794,
10.99690819
],
[
2.79881664,
4.17530929,
8.52037616
],
[
3.73014166,
4.25222256,
0.78232284
],
[
7.33161938,
8.17298788,
0.27072234
],
[
7.43477732,
10.96653367,
2.28673894
],
[
3.34585676,
8.50613288,
3.83157558
],
[
8.50161624,
3.83374145,
4.7791363
],
[
0.92354185,
5.29950701,
8.63134549
],
[
7.62037101,
7.28897042,
5.00581196
],
[
5.94133911,
0.23055909,
6.41357248
],
[
10.59511495,
10.13546158,
5.28270506
],
[
3.81691673,
8.17024488,
1.89064344
],
[
0.13652279,
4.92829245,
3.31671568
],
[
10.21218326,
2.32109773,
4.30682805
],
[
3.48337939,
6.1361018,
8.245197
],
[
9.87400499,
7.602408,
6.47935638
],
[
8.18902078,
9.71988548,
7.36193782
],
[
1.24617721,
6.31618536,
6.05014518
],
[
8.45929549,
8.66692878,
9.9651978
],
[
9.48923032,
1.08396387,
7.35846407
],
[
1.51436106,
8.66413718,
8.16110726
],
[
3.63493241,
6.14039105,
11.12091478
],
[
2.87880837,
11.32508972,
6.45651556
],
[
9.53753817,
4.66650924,
0.37778989
],
[
1.88967884,
3.69867451,
4.94594627
],
[
2.81388052,
3.43297988,
10.35684543
],
[
5.08965302,
1.45529048,
10.42488607
],
[
8.7104687,
0.78198998,
1.17891967
],
[
5.62133809,
3.89805648,
0.92767645
],
[
8.59428755,
9.59792558,
1.12838149
],
[
10.95478832,
9.72393999,
10.64691626
],
[
2.6359165,
5.16734938,
2.0986174
],
[
2.17819266,
8.69333898,
0.01631773
],
[
6.56639045,
4.29438718,
5.26274159
],
[
10.07160936,
7.63736748,
3.41911489
],
[
8.32972078,
10.5946339,
4.16345643
],
[
1.48207082,
0.9560248,
9.94566395
],
[
3.39542491,
10.63557833,
10.10513883
],
[
9.7414361,
6.35021276,
8.84799517
],
[
9.80274382,
4.69361496,
5.92203752
],
[
8.39152416,
6.78057561,
1.39968538
],
[
6.09448564,
9.68899002,
1.1347683
],
[
6.16505277,
6.03704765,
2.70996168
],
[
5.25238401,
8.59203614,
4.67208802
],
[
2.12752872,
8.87078491,
5.472882
],
[
10.07284972,
1.09100315,
10.17067054
],
[
6.6509779,
6.14858459,
11.04811629
],
[
4.25930885,
8.85455476,
7.23224256
],
[
0.29120209,
10.82581214,
8.24216827
],
[
4.98894883,
4.30597958,
9.34752404
],
[
2.0283811,
1.38826667,
3.77479119
],
[
1.59983063,
2.69881159,
7.64577684
],
[
0.38393492,
6.13265444,
0.59876372
],
[
3.60530145,
11.23533418,
1.19025183
],
[
5.83453611,
0.72023248,
2.83061381
],
[
4.38965545,
1.734845,
4.85200752
],
[
6.731467,
6.92196241,
8.37740742
],
[
7.64534134,
0.09834334,
9.75852548
],
[
3.64749258,
6.50992646,
4.96337667
],
[
0.33214947,
1.02137297,
6.20451212
],
[
1.7592433,
7.42040567,
3.09744638
],
[
8.67992139,
4.64706047,
2.99246404
],
[
10.74969546,
3.33701224,
9.78648908
],
[
3.20742494,
2.40077608,
1.48863924
],
[
7.7992662,
3.07647878,
11.16841766
],
[
11.22343554,
2.59145469,
1.49164882
],
[
3.71894149,
10.47776074,
3.91614502
],
[
7.90277083,
1.98526105,
5.50164886
],
[
5.55488665,
8.33361667,
10.54064802
],
[
6.66366246,
2.28018592,
8.02818953
],
[
4.00829268,
3.04900338,
7.0010608
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4947"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186492012285100063174752
|
11864920122851000631747527155753190798876519408763623345797697341415191299659185918509142975832906097841483358881195454650506384552150752631868425276632679
| 2025-04-16T18:07:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.385679
|
[
[
0.02905632,
-0.38450582,
0.5033386
],
[
0.82161845,
-0.42272972,
0.28467878
],
[
-0.17443627,
-1.14714274,
0.88207266
],
[
-0.19909808,
0.0896926,
-1.45540637
],
[
0.89590582,
-2.58449645,
1.64045795
],
[
0.04730348,
-0.79936502,
0.5081175
],
[
-0.91846729,
0.82367191,
-1.54990603
],
[
-0.26053168,
-1.22281714,
0.2485028
],
[
0.03462716,
-0.06086357,
1.05851818
],
[
0.09350556,
0.1006408,
-0.74877479
],
[
1.10391735,
0.44067453,
0.02181309
],
[
-0.5691081,
0.9984866,
-1.22303028
],
[
0.45076025,
0.69648953,
-0.68818539
],
[
-0.88831956,
-0.01688571,
0.15259109
],
[
-1.32234992,
0.60117456,
0.45107817
],
[
1.88998775,
0.32263854,
-1.01738096
],
[
-1.09288795,
0.63522931,
-0.56131509
],
[
0.87518532,
-0.5035952,
0.7523656
],
[
-1.51571171,
0.96321231,
-0.83103108
],
[
0.23146579,
1.13137402,
0.25710071
],
[
1.0046701,
0.65713182,
-0.8089248
],
[
0.46672706,
1.56953088,
1.28400429
],
[
-0.2093636,
0.94637343,
0.49395069
],
[
0.89359145,
-0.67072588,
2.41279851
],
[
1.02443367,
0.65378098,
-0.54571832
],
[
0.58943778,
-0.87531968,
-0.42115609
],
[
0.85846146,
-0.74289301,
0.46349882
],
[
-0.32142552,
-0.15133242,
0.18385422
],
[
-1.18674439,
-0.58305029,
-0.10948598
],
[
-0.07620728,
0.12540472,
-0.71121383
],
[
1.27109835,
1.4690576,
1.30701332
],
[
1.47691429,
-0.70440275,
-0.24498967
],
[
-0.84229545,
1.16862024,
0.86415903
],
[
0.27933358,
-0.08546906,
-0.15870996
],
[
0.6608783,
-1.14879131,
-0.28858748
],
[
-1.05031835,
0.11871646,
-0.61606607
],
[
0.1454464,
-0.69213304,
-0.44048023
],
[
0.57642305,
0.2721466,
-0.13719605
],
[
-0.00277063,
-0.11164384,
0.31422579
],
[
-0.78484804,
-0.00959731,
-0.12794063
],
[
0.10146258,
0.0845661,
-0.05930763
],
[
-0.30424358,
-0.37537928,
0.465075
],
[
-0.29951789,
0.00818431,
0.08870289
],
[
0.05073036,
-0.22072052,
-1.15248443
],
[
0.04821499,
0.20487206,
0.3340108
],
[
0.23159992,
0.02470867,
0.344971
],
[
0.31190029,
-0.41455019,
0.6676444
],
[
-0.23914989,
0.52035053,
0.65748103
],
[
0.88169084,
0.64410638,
-0.47420662
],
[
-0.1296663,
0.36705402,
-1.23520836
],
[
0.3177021,
0.27924488,
-0.38391092
],
[
-0.21446643,
0.68778293,
-0.07921756
],
[
-0.85296326,
0.21825942,
-0.45038983
],
[
-0.54128712,
0.49170417,
-0.1718393
],
[
0.87638059,
1.0079079,
0.4588785
],
[
-0.845724,
0.01010269,
0.60601283
],
[
-0.33338878,
-0.18695863,
0.47088421
],
[
-0.94927539,
0.24422882,
-1.0605946
],
[
0.16712375,
0.23105118,
0.10574758
],
[
0.23156691,
-0.34375258,
-0.48981056
],
[
-0.04219906,
0.05908159,
0.67992803
],
[
-0.20994741,
-0.19941991,
-0.15910897
],
[
-0.34541727,
-0.4872622,
0.45284051
],
[
-1.573679,
0.81861942,
-0.10760894
],
[
-1.28158055,
-0.90085091,
-0.88477823
],
[
0.52984114,
-0.82910337,
0.51968775
],
[
-0.46205818,
0.15840229,
0.12702922
],
[
0.55089198,
-0.43114497,
0.43545046
],
[
-0.44479779,
0.40264854,
0.16269225
],
[
0.07643673,
0.08982383,
0.0934835
],
[
0.14030898,
-0.32438145,
-0.60647629
],
[
0.65698464,
-0.99709161,
0.5849751
],
[
-0.808898,
-0.91741321,
0.34948818
],
[
-0.01892194,
0.85958022,
-1.0231449
],
[
0.32294351,
-0.13920064,
0.20580845
],
[
-0.51366225,
-0.52426445,
-0.74754944
],
[
0.12580131,
-0.43988746,
0.38268839
],
[
-0.12710744,
-0.76522782,
0.33432898
],
[
0.20556602,
0.48755172,
-0.48328831
],
[
0.74541674,
-1.13429806,
-0.43057015
],
[
0.35639494,
0.20251699,
-0.30934159
],
[
1.68132248,
0.19306941,
-0.5351436
],
[
-0.45179661,
0.27130805,
-0.12657398
],
[
-0.9340647,
-0.47713538,
-0.2059023
],
[
-0.52913401,
-0.67505544,
0.46885574
],
[
0.12297795,
-0.57535088,
0.10095262
],
[
-0.57985791,
-0.18986001,
1.57036772
],
[
0.1878854,
0.83545067,
0.02155225
],
[
-0.02664695,
0.5446564,
-1.01381668
],
[
1.21121869,
-0.18550166,
0.17015436
],
[
-0.42307854,
0.01712087,
-1.49162351
],
[
-0.13453369,
-0.39004101,
0.48225647
],
[
-1.01825661,
0.51347473,
-0.11789596
],
[
-0.14525821,
0.21569364,
-0.61229631
],
[
0.97113635,
-0.00161444,
0.46790543
],
[
-0.79861551,
0.62059121,
1.23447542
]
] |
[
[
0.024413104287135036,
-0.0069941319917679835,
0.0019551640745050125
],
[
-0.0069941319917679835,
0.02887317989754554,
0.004597144618376896
],
[
0.0019551640745050125,
0.004597144618376896,
0.02191427735505751
]
] | true
| null | null | null | null | null | 3.189572
| 1.081454
| null |
CO_6457550975540758004318687
|
6457550975540758004318687013364703269133205425542186396268093411296503570356945832424261535805132972386057425754315149572212305556277631435828949685876902
|
3716008606843598017143624465177516655925925297338566731660521612306130434373178407130801597210319385883758617820435514616064545710703641590629940936001189
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.16734948,
1.64155385,
8.89129717
],
[
1.01508303,
10.41414101,
6.37583499
],
[
1.95422907,
5.66121233,
4.12207071
],
[
2.29430968,
7.01067948,
1.14258671
],
[
11.01945989,
5.45933695,
10.22230009
],
[
9.0934499,
8.69094471,
4.85928937
],
[
7.51617029,
0.04929805,
7.84726815
],
[
5.78896005,
2.53969428,
6.12863687
],
[
9.71206333,
2.57616592,
0.22149363
],
[
9.69848385,
0.72947887,
5.39042938
],
[
1.35580886,
9.84787735,
9.72248188
],
[
5.96309559,
6.42469232,
4.64408137
],
[
4.49210518,
10.18972503,
5.92262156
],
[
6.22346861,
2.73490063,
9.9671211
],
[
5.35439517,
6.3734977,
9.54289218
],
[
10.87320819,
5.96254361,
7.05502448
],
[
7.37695311,
5.00751592,
1.21954246
],
[
3.89051281,
0.98967459,
2.9450501
],
[
8.45400743,
7.77458194,
8.2843994
],
[
10.1231868,
6.03433127,
2.16266913
],
[
2.45512156,
2.04255244,
5.92789762
],
[
4.13102128,
9.49280072,
0.09141407
],
[
0.50510289,
2.77310943,
3.46111716
],
[
9.12926692,
10.67465021,
10.72520528
],
[
2.70496105,
7.53620581,
7.04126383
],
[
3.06727602,
1.25350381,
11.1573778
],
[
2.88910999,
4.18881299,
8.5187012
],
[
3.81916734,
4.23487849,
0.64470245
],
[
7.26897569,
8.2501948,
0.38516713
],
[
7.40899614,
11.11965606,
2.25180642
],
[
3.37607574,
8.44846829,
3.72012679
],
[
8.49492172,
3.89440723,
4.80899636
],
[
1.05211345,
5.18384759,
8.51392602
],
[
7.58223234,
7.40157528,
5.14061175
],
[
5.78372409,
0.30464721,
6.64685961
],
[
10.59226489,
10.07826966,
5.53560001
],
[
3.75916944,
8.32218051,
1.8014358
],
[
0.16026896,
4.86403769,
3.23981556
],
[
10.0246742,
2.4514049,
4.25620614
],
[
3.75737541,
6.08378137,
8.07666245
],
[
9.79735321,
7.58979866,
6.67244105
],
[
8.09588145,
9.54830453,
7.28457115
],
[
1.24106702,
6.40936468,
5.97276241
],
[
8.40205939,
8.64617587,
10.09070067
],
[
9.31641218,
0.78021521,
7.30822374
],
[
1.36959273,
8.61045029,
8.03336577
],
[
3.37995679,
6.02448533,
10.96976021
],
[
2.83872589,
0.00988889,
6.31030056
],
[
9.62353071,
4.77316665,
0.43783447
],
[
1.78647456,
3.83685765,
5.1230599
],
[
2.73361212,
3.28667606,
10.41139835
],
[
5.00443984,
1.39896165,
10.62097862
],
[
8.83815942,
0.81067505,
1.15509612
],
[
5.70227833,
3.89835977,
1.00196466
],
[
8.5054326,
9.64617712,
1.05244189
],
[
10.91111199,
9.79128341,
10.39212055
],
[
2.89032508,
5.26368183,
2.15496674
],
[
2.33091807,
8.57701395,
11.13399735
],
[
6.53689793,
4.37280648,
5.27712106
],
[
9.9655421,
7.52245842,
3.60053499
],
[
8.4710507,
10.58232207,
3.95961752
],
[
1.23843007,
0.94053527,
10.35239642
],
[
3.29448257,
10.73115374,
9.99268748
],
[
9.97407733,
6.30729177,
8.87882741
],
[
9.79346718,
4.68857852,
6.15749403
],
[
8.40727699,
6.93885024,
1.38461141
],
[
6.09022743,
9.79509592,
1.21429892
],
[
6.15145561,
6.07958739,
2.75075883
],
[
5.22093249,
8.48192888,
4.67492324
],
[
2.2594133,
8.92200841,
5.47322732
],
[
9.87276531,
1.17025121,
10.12633472
],
[
6.74323942,
6.19432074,
10.9698692
],
[
4.26192847,
8.87066255,
7.29990536
],
[
0.55728159,
11.02264519,
8.2270815
],
[
4.99044138,
4.29373607,
9.55622604
],
[
2.11898714,
1.63121088,
3.87614989
],
[
1.57373029,
2.68281733,
7.78170619
],
[
0.30699005,
6.57934874,
0.50926151
],
[
3.36386055,
11.13678227,
1.29350438
],
[
5.9202939,
1.07839438,
2.75373193
],
[
4.35914214,
1.80332319,
4.92715111
],
[
6.67490625,
6.87057972,
8.21668641
],
[
7.48696169,
11.18736679,
9.73848679
],
[
3.77061002,
6.50509135,
4.78951191
],
[
0.43555134,
1.0805147,
5.72694412
],
[
1.64073529,
7.4386799,
3.08126257
],
[
8.73128607,
4.59260737,
2.79605483
],
[
10.89698597,
3.39363563,
9.96753792
],
[
3.29047339,
2.41559173,
1.5756707
],
[
7.75408418,
3.22108985,
11.13157237
],
[
11.16268105,
2.44403367,
1.71527603
],
[
3.79187276,
10.46460419,
3.86876121
],
[
7.92998373,
2.06583557,
5.45921233
],
[
5.37126669,
8.18842247,
10.56307691
],
[
6.51227938,
2.24992356,
8.04740898
],
[
4.02497181,
3.20074232,
6.95380151
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5725"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186529775022775308407271
|
11865297750227753084072717376008535534252147661871988118681068350690837936654674610804218604434666932178782430522107230309518731317035920686817243098115683
| 2025-04-17T18:16:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.299956
|
[
[
1.21898773,
0.1368513,
1.3695634
],
[
-0.20036586,
0.00785909,
-0.48694405
],
[
0.50572533,
-0.59468994,
-0.56036121
],
[
0.74767505,
0.25818935,
-0.09650756
],
[
-0.15056034,
-0.85553081,
0.41851035
],
[
-0.75248202,
0.09367745,
-0.57562319
],
[
0.37376776,
-0.82378595,
-0.12018339
],
[
-1.30460934,
0.5349432,
1.15205829
],
[
0.80578049,
0.07631588,
-0.26954947
],
[
-1.0715631,
0.47253743,
-0.14903022
],
[
-0.78983277,
0.44223088,
0.97808522
],
[
-1.38111375,
0.14736897,
-0.23389031
],
[
-0.54262749,
-0.7617571,
0.36428296
],
[
0.77703986,
0.67857631,
0.23205114
],
[
-0.35036531,
-1.26864045,
-0.09133966
],
[
-0.04865355,
0.03090273,
0.21061917
],
[
0.02703892,
0.38140545,
0.60680438
],
[
0.71095331,
0.19047054,
1.00174486
],
[
0.66448393,
0.14107519,
-1.37207149
],
[
0.5539464,
0.63484912,
0.38631522
],
[
-0.08744869,
0.41731605,
-0.49969168
],
[
-1.46231921,
0.56789412,
-0.68693256
],
[
-0.12608829,
0.11994923,
0.62196515
],
[
1.25808881,
-1.17713937,
0.72204482
],
[
0.99443867,
-0.75475366,
-0.15335784
],
[
-1.23009034,
-1.47171191,
0.30214696
],
[
1.15994348,
0.28245093,
0.26401101
],
[
0.84535911,
1.78272039,
-0.62915443
],
[
-0.12104894,
0.08636425,
-0.2108117
],
[
-0.38024223,
0.76141318,
1.13430164
],
[
0.87822132,
-0.72788819,
-0.3262947
],
[
0.74774854,
0.63462701,
0.22559459
],
[
0.0272537,
0.1814219,
-0.32341171
],
[
0.72298072,
0.54994475,
-0.74528413
],
[
-0.42813203,
-0.15270767,
-1.21878125
],
[
-0.62548217,
0.47366987,
0.15700597
],
[
0.18690347,
0.97652069,
-0.56530516
],
[
-0.69796436,
0.85881867,
0.22603037
],
[
0.75141208,
-0.41252467,
-0.45261851
],
[
-0.40703935,
0.16026702,
-0.51672037
],
[
1.27944261,
-0.18741691,
0.07515458
],
[
0.60649364,
1.70166544,
0.2913049
],
[
0.14347496,
-0.03259058,
0.74328132
],
[
-0.06824345,
0.23755235,
1.26704247
],
[
-1.6624655,
-0.16016753,
0.11102597
],
[
-0.29309931,
0.80647314,
0.04867323
],
[
-1.13008046,
-0.06555644,
0.47730248
],
[
0.20447827,
-0.42509728,
-0.18929793
],
[
0.70291512,
0.98787588,
-0.13061926
],
[
-0.09049084,
0.60192507,
0.06448165
],
[
-0.02269468,
-0.16443633,
0.1330523
],
[
1.04707727,
1.11068505,
-0.96849789
],
[
0.16366007,
0.42194148,
-0.02680624
],
[
-0.12651496,
-0.04241273,
-0.53425801
],
[
-0.24374549,
-0.02668732,
-0.32653484
],
[
0.0720392,
-0.44511451,
-0.69536783
],
[
0.29786691,
0.07632016,
-1.06271256
],
[
-0.10446833,
0.5596303,
1.08570731
],
[
0.54104192,
0.23987384,
-1.00397781
],
[
-0.26208133,
-0.35811319,
-0.20688191
],
[
-0.59358651,
-0.0113104,
-0.0608538
],
[
0.36089152,
0.56033923,
-0.31172897
],
[
-0.69440785,
-0.43390374,
-0.56660258
],
[
0.23873787,
0.03908036,
0.16678352
],
[
-0.31698596,
-0.31291572,
-0.24168179
],
[
-0.17980983,
-0.18937223,
-0.54166632
],
[
0.86196279,
-0.72165139,
1.0304883
],
[
-0.14064818,
-0.77954344,
0.34022022
],
[
0.62080683,
0.19639673,
0.40542545
],
[
-0.10082179,
-0.13883227,
0.76644867
],
[
-0.2453313,
0.6893419,
-0.4700091
],
[
-0.0221656,
-0.18425775,
0.24060845
],
[
-0.74661916,
0.41946338,
-0.00532297
],
[
0.83867953,
-1.00978573,
-0.27730865
],
[
-0.04712508,
-0.35823157,
-0.36912942
],
[
0.371211,
-0.17879224,
0.65461708
],
[
-0.55005887,
0.1361315,
-0.34840794
],
[
-1.09423182,
-0.14583997,
0.24997485
],
[
0.11765216,
-0.96532851,
-0.64963452
],
[
0.73459959,
-0.42863922,
-0.34374179
],
[
0.15519675,
0.04168857,
0.48373102
],
[
-0.3814222,
0.11063913,
0.20363632
],
[
-0.36297993,
-0.44690216,
-0.24759103
],
[
-0.73932213,
-0.22864605,
0.64568424
],
[
0.29964927,
0.25479442,
-0.28952049
],
[
-0.37802082,
-1.10725691,
0.22436506
],
[
-0.58367666,
-0.13600046,
-0.05269146
],
[
-0.51543219,
0.04677607,
-0.0932497
],
[
-0.44381223,
-0.32757805,
0.09355218
],
[
-0.64438281,
-0.74593924,
-0.66610383
],
[
0.08803488,
-0.0619457,
1.05792959
],
[
0.01837064,
-0.13095504,
-0.37984168
],
[
-0.3124711,
-0.69358657,
0.5444984
],
[
0.39620001,
-0.075165,
-0.11950453
],
[
0.37776515,
-0.10449918,
0.48223735
],
[
0.70086717,
-0.40588225,
-0.6935291
]
] |
[
[
0.046746984594371634,
-0.0031584040824870338,
0.007131921369751647
],
[
-0.0031584040824870338,
0.04385709469715912,
0.005072300958893133
],
[
0.007131921369751647,
0.005072300958893133,
0.03235669382949468
]
] | true
| null | null | null | null | null | 2.070884
| 0.955971
| null |
CO_1716585554266279452834081
|
1716585554266279452834081331433187092992237819060000540164849842929039900855000598458221041697576430236480489481043329641724445309452762032810176400747429
|
11227440811680158191606409316315015860646493282102118137867470745164793509781605239496718513563432438493835745147763316745288133356400991769127295258765200
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23059333,
1.39734334,
8.28991225
],
[
1.18862706,
10.26714688,
6.45657753
],
[
1.96313206,
5.6867931,
4.06605718
],
[
2.21725333,
7.15185011,
0.82287663
],
[
11.16021393,
5.13799599,
10.14968979
],
[
9.34678682,
8.48020101,
4.85490313
],
[
7.81624558,
0.33987101,
8.16123777
],
[
5.73278519,
2.55576933,
6.6008563
],
[
9.62541549,
2.38853189,
11.32188504
],
[
10.00035679,
0.61512767,
5.09551923
],
[
1.43184783,
9.78258877,
9.67383765
],
[
5.91252194,
6.64877056,
4.44827625
],
[
4.68879582,
10.76850727,
5.95616542
],
[
5.74962486,
2.43320613,
10.48474858
],
[
5.09363547,
6.56784188,
9.79191537
],
[
10.76614835,
6.03571269,
6.91380638
],
[
7.27945609,
4.75287316,
1.25610179
],
[
4.02185267,
1.19172966,
3.01760715
],
[
8.25697928,
7.73880707,
8.51442203
],
[
10.21515421,
5.72296247,
2.10932168
],
[
2.46034629,
2.10433044,
6.0114764
],
[
4.70921179,
10.14095709,
0.20728411
],
[
0.93162945,
2.6347201,
2.88966989
],
[
9.37333445,
10.35830773,
11.10229534
],
[
3.04821971,
7.65270577,
6.6238528
],
[
2.21033777,
1.22162381,
0.10898643
],
[
2.66040668,
4.31601835,
8.62638258
],
[
3.52827398,
4.17054737,
0.65379826
],
[
7.30863546,
8.05497259,
0.64099474
],
[
7.62320872,
11.04560657,
2.33336684
],
[
3.35464657,
8.83916526,
3.34769691
],
[
8.21969622,
4.00899035,
4.7025295
],
[
0.79566928,
5.19410434,
8.28200184
],
[
7.41647409,
7.68907034,
5.06730004
],
[
6.23640957,
0.43751906,
6.86177372
],
[
10.88530124,
9.89351788,
5.32420294
],
[
3.36262971,
8.81480174,
1.32707837
],
[
0.42819223,
4.60499079,
2.98220842
],
[
10.68230604,
1.83366882,
3.77425032
],
[
3.60279535,
6.29671156,
8.23843337
],
[
9.42922721,
7.65412774,
6.72705991
],
[
7.72904225,
9.6505492,
8.01303104
],
[
1.07974169,
6.54904955,
5.77461593
],
[
8.4399564,
8.58371515,
10.33456099
],
[
9.49172917,
0.94505802,
7.1455409
],
[
1.8988142,
8.81759935,
7.78899665
],
[
3.88050451,
6.25799587,
0.10667701
],
[
2.97332299,
0.12187221,
6.7318735
],
[
9.79600421,
4.3832299,
0.36128987
],
[
2.05152975,
3.70801085,
4.82948279
],
[
1.85894313,
4.36725387,
10.50230519
],
[
3.6800783,
2.23426578,
10.81709349
],
[
8.88544229,
0.63422861,
1.06984238
],
[
5.45993957,
3.74735895,
1.10939577
],
[
8.6931005,
9.41354881,
1.46808381
],
[
11.23816362,
9.99515687,
11.14749186
],
[
2.85019366,
5.26703391,
2.28302817
],
[
1.81609544,
7.94238291,
10.30389926
],
[
6.53738703,
4.18443627,
5.91951171
],
[
10.18858607,
7.18576784,
3.69499864
],
[
8.73285895,
10.55090444,
4.06382436
],
[
0.92600999,
0.75951566,
9.9535892
],
[
3.06567662,
10.75465508,
10.42891678
],
[
9.86395557,
6.26578823,
8.90963382
],
[
9.6817075,
4.79232526,
5.89644984
],
[
8.44382012,
6.65931067,
1.58191543
],
[
6.27275341,
9.82434134,
1.37477793
],
[
6.67729996,
5.34063679,
3.22162223
],
[
5.0650501,
7.8441864,
3.15955011
],
[
2.34539418,
9.09830597,
5.16713265
],
[
9.08437357,
0.5874728,
9.81947643
],
[
6.64600445,
6.17270905,
11.24128401
],
[
4.73213102,
8.81498267,
6.48128694
],
[
0.08804715,
10.65000912,
8.19005755
],
[
4.59995209,
4.404074,
9.89812991
],
[
2.11149797,
1.28425674,
3.92597714
],
[
1.5978228,
2.60416112,
7.89125083
],
[
0.34113211,
6.22585609,
0.53871619
],
[
3.40541236,
0.16293084,
1.48513161
],
[
6.03485198,
0.95167448,
2.77545805
],
[
4.48195798,
1.72198279,
5.1627659
],
[
6.67225604,
6.70017376,
8.49064278
],
[
5.8572062,
0.52220292,
10.87189883
],
[
3.79124929,
6.48802123,
4.96858362
],
[
0.51861055,
0.96462042,
6.22191726
],
[
1.83558295,
7.58754669,
2.89777925
],
[
8.95013969,
4.28500677,
2.7794448
],
[
10.59039812,
3.00949417,
9.61634154
],
[
2.83875013,
2.62752175,
1.85455304
],
[
7.67499417,
3.08602348,
0.05790862
],
[
0.31155461,
2.10953898,
0.9078179
],
[
4.24044877,
10.63486479,
4.02928973
],
[
8.41025916,
2.14386537,
4.90405401
],
[
5.39937734,
8.47777399,
10.61377676
],
[
6.50261822,
2.21292362,
8.5511283
],
[
3.91471092,
3.22529629,
7.28951027
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_403"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186778468456706862283328
|
11867784684567068622833282338950836792626487824189998388613040769055586466021630233180797337764198510946411071862340730673990507786724915326560390984503071
| 2025-04-16T21:51:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.413219
|
[
[
-0.02772118,
-0.58585321,
0.61438663
],
[
1.63993971,
-0.5387183,
0.73687969
],
[
-0.04156095,
0.62305005,
0.94085669
],
[
-0.41171394,
-0.07519558,
-0.46827418
],
[
-0.49823281,
-0.54531984,
-0.04111023
],
[
-1.66359539,
0.17506766,
0.42460127
],
[
-0.44921115,
-0.33091436,
-0.16122366
],
[
0.86013812,
-0.27387186,
-0.34133169
],
[
0.83403805,
-1.13296295,
-1.28778677
],
[
-1.12319177,
-0.27102053,
1.40248875
],
[
-0.83405381,
-0.82666966,
-1.10633889
],
[
0.7044175,
-0.78032261,
-0.35352368
],
[
0.27612382,
-0.17470477,
0.3829431
],
[
0.88621898,
0.27307827,
-0.39393173
],
[
0.70352897,
-1.38813026,
-1.67448254
],
[
1.0988777,
2.08417545,
1.33556908
],
[
0.13187785,
0.5966044,
0.30541666
],
[
-0.17409126,
0.2487816,
-0.50869511
],
[
-1.26369278,
-0.64533987,
0.22043395
],
[
-0.55602101,
-0.5258147,
-1.04022672
],
[
-0.09914242,
-0.9299672,
-0.19534568
],
[
0.04031208,
0.40793994,
0.31027812
],
[
-0.56468863,
-0.11836396,
-1.28640461
],
[
-0.41314392,
0.98527528,
0.44160414
],
[
-1.00081739,
0.90079855,
1.15401278
],
[
0.23280404,
-0.47102446,
0.73266303
],
[
0.4699941,
1.33275776,
-0.3724898
],
[
1.09086326,
0.82177503,
0.36324863
],
[
-0.36551352,
0.0993816,
-0.3728155
],
[
-0.39027577,
0.78224069,
-1.45260362
],
[
-1.32910718,
-0.1278502,
0.03332374
],
[
-1.7552647,
0.64820478,
-0.94932601
],
[
-0.8877088,
0.0536138,
-0.08789208
],
[
0.34023777,
0.23950669,
0.24560646
],
[
0.01193766,
0.32322053,
-0.4117702
],
[
0.00509705,
0.25543949,
-0.40376119
],
[
-0.09955189,
-0.24441149,
0.28558155
],
[
0.24218441,
-0.34298399,
-0.20809739
],
[
0.22066426,
0.2254741,
-0.62189992
],
[
0.06575122,
0.51897355,
0.27337109
],
[
0.35351342,
-0.5076052,
0.04190565
],
[
-0.04089828,
0.10485129,
0.09766682
],
[
-0.09751224,
-0.32794661,
-0.56054065
],
[
-0.43048679,
-0.02536208,
-0.11095966
],
[
0.25362961,
-0.0266401,
-1.11121303
],
[
0.28142026,
0.00297094,
-0.4215654
],
[
-0.54782277,
0.01568466,
0.77071039
],
[
-1.22823824,
-0.03158142,
-0.00300459
],
[
0.11715482,
0.70918894,
0.1187287
],
[
0.89025676,
0.0942612,
0.90992702
],
[
-0.31764877,
-0.04952869,
0.04271169
],
[
-0.89822393,
-0.35127581,
-0.24637353
],
[
-0.85138207,
-0.55744143,
0.73775344
],
[
0.10335883,
0.08856317,
0.38776218
],
[
0.16114175,
1.58804712,
-0.46194697
],
[
0.5749956,
-0.36596185,
0.10840493
],
[
-0.05462795,
-0.5351332,
-0.10611199
],
[
-0.01002844,
1.06421003,
-0.77884926
],
[
0.40351623,
-0.59403739,
0.14805962
],
[
0.7686404,
0.06568661,
-0.29769709
],
[
0.90660021,
-0.16170368,
1.8627869
],
[
0.24727984,
-0.09487402,
-0.5687928
],
[
1.23425092,
0.7335542,
0.29607415
],
[
0.32704966,
-0.01331273,
-0.64309806
],
[
-0.47751628,
-0.99696449,
-0.16079341
],
[
1.01011731,
-0.32126947,
0.95845087
],
[
-0.32656821,
0.00545242,
-0.23952265
],
[
0.13974594,
0.45378916,
0.15988562
],
[
0.22023734,
-0.54892845,
-0.18126275
],
[
-0.35502042,
-0.05303255,
0.44257886
],
[
0.44547091,
-0.63535257,
0.38982118
],
[
-1.00740601,
-0.37082171,
-0.35826884
],
[
0.25207722,
-0.45795638,
0.26481224
],
[
0.30150517,
0.83970971,
-0.05032969
],
[
0.60314967,
-0.57012979,
0.76253979
],
[
0.12289156,
0.22802837,
0.69398013
],
[
-0.40213268,
-0.95427715,
-1.16620747
],
[
-0.64614845,
-0.17874945,
0.69905898
],
[
0.03651109,
0.72149223,
-0.50274527
],
[
0.28173149,
-0.64330662,
-0.17338805
],
[
0.32068251,
1.17463471,
-0.61052507
],
[
0.97944264,
0.99662668,
0.27491207
],
[
-0.06544197,
-0.12965619,
0.3333134
],
[
0.34295676,
-0.96155687,
-1.04508703
],
[
0.04490965,
0.97465894,
-0.1903916
],
[
0.10215556,
-0.4407563,
-0.22228854
],
[
0.29375242,
-0.27825996,
-0.17341232
],
[
-0.72515852,
0.10759324,
0.59712448
],
[
-0.59301404,
-0.82347014,
1.01131989
],
[
0.41000139,
0.05694103,
0.59732062
],
[
0.39421121,
-0.00743443,
0.74732742
],
[
0.78946989,
0.12081814,
0.53010596
],
[
0.16718773,
-0.20393004,
-0.28953107
],
[
-0.39362118,
0.9211481,
0.20948095
],
[
-0.19196157,
0.18908184,
0.03800637
],
[
-0.16184293,
-0.34746284,
-0.00451233
]
] |
[
[
0.05326070474514317,
0.0012089318024331517,
-0.008090205125779352
],
[
0.0012089318024331517,
0.04081003969297216,
0.0022944650060892965
],
[
-0.008090205125779352,
0.0022944650060892965,
0.03582705335653841
]
] | true
| null | null | null | null | null | 2.708332
| 0.981501
| null |
CO_2201248813055299893952546
|
2201248813055299893952546008948848385972828304934916593770789511361376447708515663766797996280777676101907895518246575058999648059351159396738029905741674
|
2642796006974153290501808893126322815045164676432982804633809532722202140127937206724084680085346687256258085234911918903141361040026616819128708627283816
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26057733,
1.47314064,
8.39221889
],
[
0.98651421,
10.23739015,
6.42236614
],
[
1.97916111,
5.70653937,
3.90267316
],
[
2.31586087,
7.12440721,
0.91894375
],
[
11.26123569,
5.1269269,
10.20394792
],
[
9.24124922,
8.46079734,
4.72562774
],
[
7.60570819,
0.40294648,
8.44948852
],
[
5.8619244,
2.6824609,
6.44783848
],
[
9.56752783,
2.43092243,
0.04425878
],
[
9.74848104,
0.6615854,
5.38788646
],
[
1.32192036,
9.62703958,
9.75494965
],
[
5.78110516,
6.52353722,
4.34646312
],
[
4.52669408,
10.80161381,
5.9926937
],
[
5.73932086,
2.49123156,
10.25867758
],
[
5.18822385,
6.55614049,
9.76153212
],
[
10.91498251,
5.98137469,
6.97232929
],
[
7.13625826,
4.7044033,
1.23733688
],
[
4.12581014,
1.20948136,
3.03324261
],
[
8.46798583,
7.81730727,
8.41965827
],
[
10.17144355,
5.82438064,
2.131514
],
[
2.54088773,
2.20966808,
6.01234605
],
[
4.66485206,
10.06659309,
0.02096556
],
[
0.82526184,
2.66828525,
3.18310527
],
[
9.38637397,
10.28356963,
11.16558221
],
[
3.06348753,
7.54369272,
6.5996215
],
[
2.19389916,
1.23941846,
0.16747705
],
[
2.7918135,
4.28473214,
8.56739935
],
[
3.46824005,
4.1636368,
0.43651027
],
[
7.33895855,
8.01432261,
0.58292093
],
[
7.57792224,
11.07357028,
2.37944265
],
[
3.44959512,
9.03100289,
3.26395079
],
[
8.76383496,
3.66666705,
4.83634113
],
[
0.98743032,
5.31355316,
8.35295089
],
[
7.45667451,
7.53153441,
4.69777392
],
[
6.07517544,
0.35083213,
6.95397961
],
[
10.52597772,
9.99453975,
5.50579026
],
[
3.54895154,
8.78469006,
1.18601979
],
[
0.22367593,
4.7996037,
3.20894979
],
[
10.39727969,
2.22362914,
4.29547063
],
[
3.62026563,
6.23856433,
8.06516046
],
[
9.56640383,
7.64129623,
6.62953366
],
[
8.02847571,
9.79763634,
8.20043417
],
[
1.18685297,
6.54478783,
5.85550587
],
[
8.6171669,
8.49545659,
10.4207109
],
[
9.36768101,
1.02745026,
7.45758779
],
[
1.74261651,
8.77858513,
7.77711897
],
[
3.80917933,
6.21393434,
11.20636894
],
[
2.91150012,
0.24199094,
6.76795846
],
[
9.85788905,
4.35755475,
0.45553882
],
[
1.95275158,
3.71158804,
4.62461142
],
[
1.88868207,
4.23174757,
10.47054189
],
[
3.74787614,
2.1784359,
10.65707071
],
[
9.01686802,
0.6436309,
1.17874826
],
[
5.41252868,
3.68529873,
0.66356116
],
[
8.67820803,
9.2242967,
1.54858786
],
[
11.21988758,
10.01045516,
11.14020708
],
[
2.78468449,
5.35571382,
2.06676188
],
[
1.63663932,
7.82991253,
10.54320363
],
[
6.71111765,
4.27866403,
5.47138298
],
[
10.06847821,
7.2081829,
3.57726738
],
[
8.47287759,
10.56562028,
4.00412725
],
[
0.83585486,
1.04257464,
10.12377673
],
[
2.84986442,
10.60954687,
10.43700268
],
[
9.97462183,
6.32972077,
9.00293936
],
[
9.98456023,
4.66295776,
6.00697437
],
[
8.30878025,
6.51000735,
1.4163354
],
[
6.27989873,
9.88197239,
1.29436553
],
[
5.9826402,
5.40306692,
2.75270785
],
[
5.11187571,
8.16211151,
3.50190932
],
[
2.32934813,
9.27393044,
5.08155148
],
[
9.02959134,
0.74308861,
9.97873151
],
[
6.68770479,
6.10414997,
11.11830977
],
[
4.52123629,
8.9203773,
6.56006686
],
[
0.12533962,
10.59550321,
8.30398173
],
[
4.57731485,
4.37556738,
9.57315046
],
[
2.05512031,
1.27042733,
3.87355417
],
[
1.64592298,
2.72261566,
7.87821777
],
[
0.32074492,
6.2055132,
0.64209676
],
[
3.54848284,
0.01962505,
1.47452783
],
[
6.11100514,
1.16419738,
2.70989393
],
[
4.45268435,
1.62005388,
5.20721116
],
[
6.74991978,
6.8034902,
8.4009525
],
[
6.04370614,
0.44746923,
10.09977247
],
[
3.74292173,
6.42670513,
5.05418948
],
[
0.3821171,
0.89521162,
6.27652989
],
[
1.92470755,
7.60792232,
2.95511448
],
[
8.63575835,
4.38163798,
2.94300817
],
[
10.63456796,
3.13526975,
9.578555
],
[
2.9129264,
2.66443581,
1.71891441
],
[
7.61182954,
2.99531988,
11.15298772
],
[
0.27218884,
2.11482183,
1.23267613
],
[
4.2151679,
10.74810094,
3.94615281
],
[
8.01498528,
1.93003538,
5.44572654
],
[
5.54840059,
8.39821335,
10.55037013
],
[
6.58940689,
2.48574579,
8.34481253
],
[
3.98728225,
3.41120346,
6.96595381
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_987"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186975279165170413725584
|
1186975279165170413725584587637839455949702636503164659895295075382736537608926022490130213547072911635399064239222515182097664197024331654293894528649409
| 2025-04-17T18:37:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.296322
|
[
[
-0.48151403,
0.40757344,
0.23304387
],
[
0.44324405,
0.07779601,
-0.38857142
],
[
-0.65278489,
-0.08025194,
-0.29226884
],
[
0.93860685,
-0.21924411,
-0.26901093
],
[
-0.24399753,
-0.68912486,
-0.84105392
],
[
0.46389003,
-0.13559316,
-0.5340063
],
[
-0.12323159,
-0.00809933,
0.54736626
],
[
-1.53935045,
-1.19539423,
-0.17088684
],
[
0.14957596,
-0.09252745,
-0.42730275
],
[
-0.18851081,
-0.89862157,
-0.30565554
],
[
0.83413702,
0.11136439,
0.16589557
],
[
1.06242469,
0.55235207,
-0.23616068
],
[
-0.40535281,
-0.09587906,
-0.15640072
],
[
-0.45247101,
0.22731787,
-0.42773505
],
[
-0.83297233,
0.0097362,
-0.96331906
],
[
-0.25054908,
-0.08184453,
0.76820483
],
[
0.80188994,
0.05909829,
-0.1724322
],
[
-1.63766697,
0.57262901,
0.36158851
],
[
-0.80996413,
-0.56235048,
0.25477679
],
[
-0.22821991,
0.67496063,
0.35077993
],
[
0.16079883,
-0.25527236,
-0.15515798
],
[
-0.57398058,
-0.04441024,
0.3926902
],
[
0.0086629,
0.76534306,
-1.09932064
],
[
1.04999252,
0.00744169,
-0.1435664
],
[
0.41759446,
0.25695653,
0.60826808
],
[
2.09323498,
-1.74697698,
0.56662251
],
[
0.04018895,
0.82251466,
-1.40460838
],
[
-1.32933406,
-0.70404111,
0.37198569
],
[
0.09582073,
-0.36217638,
0.26106172
],
[
-1.21398206,
0.89009053,
0.90561207
],
[
1.27151742,
0.36862907,
-0.33766818
],
[
0.70001023,
-0.81120167,
-0.06046398
],
[
-0.50245821,
-0.01933679,
0.308344
],
[
-1.39844548,
-1.12130291,
-0.0442721
],
[
-0.06181502,
0.33012512,
-0.51358425
],
[
-0.04126727,
0.15771866,
-0.00030542
],
[
0.37857652,
0.6499093,
-0.41954279
],
[
0.4951413,
-0.2858809,
-0.22675
],
[
-1.53326315,
0.05491451,
0.81702841
],
[
-0.12791133,
-0.15809764,
-0.21327479
],
[
0.52943456,
0.21734398,
-0.72222312
],
[
0.50101269,
0.43181435,
-0.4563784
],
[
0.66963259,
0.32860373,
-0.5572743
],
[
-0.11961545,
0.10320969,
0.72530538
],
[
-0.42716802,
0.06659765,
-0.05495093
],
[
-0.05173787,
0.09034885,
0.14062139
],
[
-0.5095415,
0.47960542,
-0.37296633
],
[
0.08700736,
0.23565321,
0.19340271
],
[
0.33319912,
-0.12508217,
-0.01595119
],
[
-0.10789972,
-0.84304753,
0.72809881
],
[
-0.01201767,
1.17008082,
-0.02724485
],
[
-0.63891539,
0.41085743,
0.41984697
],
[
0.65151389,
0.34304314,
-0.95560822
],
[
1.09398849,
-0.41890347,
0.19573653
],
[
0.1787917,
-0.35416072,
-0.56276192
],
[
-1.04696245,
0.17238566,
0.20389095
],
[
-0.27666573,
0.18389786,
0.66980396
],
[
0.25046662,
0.7322221,
-0.45862997
],
[
0.52229327,
0.48141225,
-0.17318161
],
[
-0.29925888,
0.33702019,
0.0067053
],
[
0.82267076,
-0.59745788,
0.46438644
],
[
0.00110835,
0.4956443,
-0.50486096
],
[
-0.30612516,
-0.66373577,
-0.40272174
],
[
-0.28217795,
-0.08488309,
0.55581787
],
[
0.21169944,
0.93743069,
-0.10835641
],
[
-0.07725281,
0.39793304,
0.0155254
],
[
-0.89322201,
-0.69431628,
-0.44318614
],
[
-1.01592759,
0.359871,
0.54708733
],
[
-0.67209496,
0.72842548,
-0.31457654
],
[
-0.33914996,
-0.13535826,
-0.47956635
],
[
0.32706609,
0.03771253,
0.25891659
],
[
0.81400259,
-0.37565286,
0.910646
],
[
-0.73829684,
-0.65435881,
0.11072499
],
[
0.13679094,
-0.53787483,
1.47102339
],
[
-0.38464876,
-0.75896617,
-0.02643977
],
[
0.59247604,
-1.27749975,
0.27180707
],
[
0.24004151,
-0.06176343,
0.43507933
],
[
0.04919888,
-0.34846697,
0.72764955
],
[
-0.28936644,
-1.10507566,
-0.24125405
],
[
1.77431214,
-0.47010957,
0.02007128
],
[
0.73557155,
-0.28066802,
-0.13351375
],
[
0.61248814,
-0.13430525,
0.20644225
],
[
-0.35671238,
0.074802,
-0.15138899
],
[
-0.19726327,
0.18419481,
0.14764294
],
[
0.70118704,
-0.14405769,
-0.25288972
],
[
-0.84103027,
-0.10206011,
0.08442537
],
[
0.74009102,
0.13477548,
-0.26088526
],
[
-0.06769344,
0.73997395,
-0.15070639
],
[
-0.01565564,
1.08730312,
0.11688345
],
[
0.45117265,
-0.1883451,
0.7668764
],
[
-0.28836371,
0.71948026,
-0.25829329
],
[
0.52308819,
-0.80975343,
0.05486523
],
[
-0.21006636,
0.92698703,
0.17229442
],
[
-0.35460934,
0.96358115,
-0.27711338
],
[
0.37356835,
-0.35432056,
-0.00139414
],
[
-0.0336322,
0.53377585,
0.71574198
]
] |
[
[
0.02079352650481517,
-0.007145420355892888,
0.0038906903827416028
],
[
-0.007145420355892888,
0.02193598645975199,
0.005875936995822129
],
[
0.0038906903827416028,
0.005875936995822129,
0.019533396033686527
]
] | true
| null | null | null | null | null | 2.784712
| 0.91366
| null |
CO_1206927385962855925823321
|
12069273859628559258233211868384908860274342401610610915073029482946685214511312316134932276616952757380137217008946692882702282621892550861009651955076368
|
13315054001005715443221851277294158129374892544956404986246075885524862014069199845829187028544526476889854324931872207687951153047552903223149363189866571
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02860972,
1.54314786,
8.83558954
],
[
1.07775958,
10.36239453,
6.33995158
],
[
1.97281373,
5.69645007,
4.14831777
],
[
2.17579057,
7.05739009,
1.05807211
],
[
10.92124039,
5.29277023,
10.28083037
],
[
9.13488048,
8.64499092,
4.86210283
],
[
7.64549757,
0.27783175,
7.79632177
],
[
5.87505738,
2.60258904,
6.25929798
],
[
9.69663781,
2.46023651,
0.34462444
],
[
9.86205164,
0.82395147,
5.4537474
],
[
1.35168309,
9.92277769,
9.69470918
],
[
5.91891714,
6.48798033,
4.63570679
],
[
4.5787213,
10.34993621,
5.95137132
],
[
6.18973046,
2.81435557,
10.03252354
],
[
5.25029098,
6.43974657,
9.58911131
],
[
10.85288751,
5.83415385,
7.05755051
],
[
7.25034209,
4.97655385,
1.24817405
],
[
4.08621891,
1.03914836,
2.92293255
],
[
8.28321319,
7.86487133,
8.0837475
],
[
10.11150037,
6.00121987,
2.15892902
],
[
2.49918626,
2.12980052,
5.84544398
],
[
4.22516294,
9.58758182,
0.25020623
],
[
0.55699337,
2.85043362,
3.35267761
],
[
9.12279944,
10.5602171,
10.8235136
],
[
2.82324134,
7.55198493,
6.94647457
],
[
2.9424051,
1.25093925,
11.053576
],
[
2.84890458,
4.07917828,
8.62709328
],
[
3.68877282,
4.22981418,
0.65115055
],
[
7.26438099,
8.13980917,
0.26776363
],
[
7.51636176,
10.90768718,
2.2369911
],
[
3.40055856,
8.58419586,
3.73386919
],
[
8.48621417,
3.78747032,
4.83427258
],
[
0.99219439,
5.22863421,
8.67606561
],
[
7.63593588,
7.46000755,
5.16982262
],
[
5.88960283,
0.29899139,
6.73975366
],
[
10.55720775,
10.13697645,
5.47600476
],
[
3.77816728,
8.22872825,
1.78430869
],
[
0.08294466,
4.94678817,
3.30789472
],
[
10.18383706,
2.3821614,
4.18339179
],
[
3.56628893,
6.12992255,
8.21217079
],
[
9.77236056,
7.51548803,
6.69859351
],
[
7.92646557,
9.65049108,
7.33095615
],
[
1.17782501,
6.35324205,
6.05933956
],
[
8.3335488,
8.623811,
9.94931252
],
[
9.5749616,
1.0244792,
7.43996388
],
[
1.55332826,
8.76003526,
7.92473407
],
[
3.5164278,
6.04562049,
11.13323759
],
[
2.88164551,
0.08310124,
6.38611101
],
[
9.67395877,
4.65325581,
0.56058948
],
[
1.89920087,
3.89013101,
4.86919128
],
[
2.65427128,
3.17616422,
10.3886451
],
[
4.89724744,
1.46867351,
10.38327047
],
[
8.67308356,
0.78057322,
1.21175158
],
[
5.53094413,
4.00502659,
0.93169776
],
[
8.61229292,
9.51253691,
1.15516761
],
[
10.90914156,
9.72362661,
10.41054693
],
[
2.67691995,
5.15311844,
2.12406278
],
[
2.17358232,
8.57670896,
11.1064338
],
[
6.53433756,
4.33506797,
5.41955029
],
[
10.03706703,
7.47614321,
3.55654846
],
[
8.25691901,
10.43794315,
4.0381031
],
[
1.14092274,
0.67082476,
10.31602517
],
[
3.3129741,
10.70294554,
10.13046955
],
[
9.83561028,
6.17269251,
8.85346066
],
[
9.74279961,
4.39527751,
6.22231765
],
[
8.36643067,
6.77541693,
1.34595102
],
[
6.18124632,
9.78191274,
1.14379535
],
[
6.29658682,
5.93925742,
2.83305023
],
[
5.25233416,
8.43918577,
4.58251353
],
[
2.33619299,
8.95116275,
5.44998146
],
[
9.84231703,
1.05783453,
10.18902124
],
[
6.70975595,
6.11476576,
10.90914824
],
[
4.38407032,
8.88368099,
7.18850279
],
[
0.53085201,
11.09022574,
8.03810209
],
[
4.97851771,
4.37106592,
9.56355852
],
[
2.07177509,
1.70911468,
3.77558505
],
[
1.49784133,
2.67286817,
7.75398312
],
[
0.22980012,
6.48378511,
0.5050067
],
[
3.5946187,
11.26328248,
1.27013944
],
[
5.94789666,
0.88867663,
2.6106005
],
[
4.40582215,
1.97010755,
4.9135143
],
[
6.5356323,
6.93429678,
8.12264706
],
[
7.59263388,
11.22735512,
9.66574258
],
[
3.74134296,
6.45428987,
4.8821004
],
[
0.46099275,
1.06908421,
5.80942745
],
[
1.7893952,
7.46488946,
3.06600552
],
[
8.50333527,
4.52878823,
2.98376272
],
[
10.93233734,
3.24965709,
10.08748569
],
[
3.291629,
2.32857784,
1.44576006
],
[
7.76038205,
3.2197013,
11.16727587
],
[
11.26035266,
2.20836235,
1.60569356
],
[
3.74359051,
10.60556703,
3.95241182
],
[
7.88411231,
1.8932004,
5.44591914
],
[
5.37583714,
8.16880557,
10.62599013
],
[
6.72096167,
2.40012837,
8.117256
],
[
3.9717866,
3.13581935,
7.07658688
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5301"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1186981870434803795960268
|
1186981870434803795960268199066289236357351311742435484797341459774208789450965865681596358136742923752225745858712922697775318634550614202173039523642410
| 2025-04-16T21:17:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.686561
|
[
[
-0.04749932,
0.87565442,
0.07188696
],
[
0.10566891,
-0.42353879,
0.05451238
],
[
0.88233531,
0.43452027,
0.84770852
],
[
-0.04337406,
-0.54634119,
-0.2084933
],
[
-1.4651526,
-0.2295056,
-0.4372712
],
[
0.25482244,
-0.61657547,
-0.08599299
],
[
0.30921349,
-0.32131865,
-1.85376906
],
[
0.69276267,
0.1991145,
0.05455708
],
[
0.36661893,
-0.26359931,
0.24659469
],
[
0.07270337,
-0.52743323,
1.0992096
],
[
-1.25721357,
0.67797068,
-0.84906105
],
[
0.14736263,
-0.15174396,
-0.57043428
],
[
-0.3492543,
-0.77415631,
0.59427362
],
[
-0.68772749,
0.72965279,
0.21661061
],
[
0.41162801,
0.01403634,
-0.15521226
],
[
-0.66225669,
0.80219077,
0.72079516
],
[
-0.17408011,
0.27285923,
-0.77259374
],
[
1.06011034,
0.15934501,
0.25531273
],
[
-0.17634594,
-0.51677018,
-0.63329603
],
[
-0.39836833,
-0.07047103,
-1.73609451
],
[
-1.4514149,
1.32539789,
-0.13131506
],
[
2.16843279,
-0.4687172,
0.73069478
],
[
0.34638355,
0.45647822,
1.31118929
],
[
0.57188088,
-0.38412669,
0.38695355
],
[
0.5586953,
-0.37914089,
-0.26743005
],
[
-1.60916793,
0.77487245,
-1.22882651
],
[
0.60592007,
0.48585989,
0.64449223
],
[
0.46506597,
0.24500005,
-0.13207167
],
[
-0.82944459,
-0.13460414,
-0.07514614
],
[
-1.3234649,
-0.03745918,
-0.76010327
],
[
-0.29927642,
-1.07939695,
1.12540663
],
[
-0.91746531,
-1.56101771,
0.22539267
],
[
0.12665419,
0.17604893,
-0.87657491
],
[
-0.5032562,
-0.19263088,
-0.46869226
],
[
0.70447731,
0.22363434,
0.60901085
],
[
1.38064251,
0.13055556,
0.31570941
],
[
-0.99154104,
-0.39482702,
-1.30968525
],
[
-0.56197727,
-0.33497507,
-0.227384
],
[
0.45525801,
1.03297005,
-0.34100125
],
[
-0.68434265,
0.16410637,
-0.60551139
],
[
0.19980551,
-0.24569484,
0.4375961
],
[
-0.01991531,
-0.34708333,
-0.37920006
],
[
0.20784921,
-0.44940866,
-0.14620463
],
[
-0.04512056,
-0.18265486,
0.51358208
],
[
0.41214422,
-0.09662497,
0.91812858
],
[
0.70638912,
-0.38707519,
-0.11221993
],
[
0.09358703,
0.06391725,
-0.13777094
],
[
-0.15069665,
-0.6568483,
-0.31486957
],
[
0.11674636,
0.29157849,
0.245031
],
[
0.58575049,
-1.16918907,
1.08929943
],
[
-0.43560546,
-0.03994054,
0.82735284
],
[
0.60070975,
0.31769128,
0.25115496
],
[
0.51996682,
0.56990165,
-0.01285682
],
[
-1.11738239,
-0.26426603,
0.02228322
],
[
-0.18364712,
0.30371425,
0.8789378
],
[
-0.00356242,
0.33771886,
-0.21721473
],
[
-0.74880573,
0.91042099,
1.10981338
],
[
0.64847345,
-0.46687955,
1.00204609
],
[
0.58357979,
-0.263151,
0.41504347
],
[
-0.83887639,
0.57057281,
0.993104
],
[
-0.29110766,
-0.20680203,
-0.80478033
],
[
0.32288219,
0.01266512,
0.22607258
],
[
-0.72470851,
0.41571004,
-0.97517804
],
[
0.49171197,
0.43447625,
0.25377204
],
[
-0.26527015,
0.20884603,
-0.19002205
],
[
-0.52088978,
-0.04632611,
-0.45986201
],
[
1.13839742,
0.20320149,
-0.19296372
],
[
-0.13618902,
1.13622974,
1.11075184
],
[
0.03333156,
0.42268845,
-0.40590831
],
[
-0.77951496,
0.8492307,
-1.04695814
],
[
0.89582648,
0.43131818,
-0.95026056
],
[
0.75899461,
0.22558115,
1.34844128
],
[
0.24673342,
0.87736486,
0.08776233
],
[
0.01902812,
-0.7848106,
0.15791439
],
[
-0.32724149,
-0.22549988,
0.16460677
],
[
0.1983185,
-0.7652614,
0.33650682
],
[
-0.16879872,
-0.91678216,
-0.680961
],
[
-0.62260362,
-0.46963821,
0.1727771
],
[
-0.2158014,
-0.1625016,
0.83628754
],
[
0.30607005,
-0.75287518,
-0.50630041
],
[
-0.58880254,
0.36639714,
0.24415777
],
[
0.1904486,
0.09039765,
-0.55583545
],
[
-0.28509245,
-0.06616304,
0.27141933
],
[
0.15572288,
-0.02128597,
-0.67606058
],
[
0.81714361,
-0.18123564,
0.31535678
],
[
-0.10858733,
-0.45715112,
0.32105014
],
[
0.79007899,
0.09966922,
0.34018745
],
[
-0.29603235,
0.87255821,
0.63231847
],
[
0.19484094,
-0.71953657,
-0.07698451
],
[
0.56712412,
-0.12224648,
0.31113007
],
[
-0.58553738,
-0.05418489,
-1.2641782
],
[
0.03259728,
0.08555253,
-0.37353326
],
[
-1.34473698,
0.96978748,
-0.18372709
],
[
0.41423858,
0.51170605,
-0.02035667
],
[
0.81078666,
-0.6155322,
-0.03607178
],
[
0.39905197,
-0.21736851,
-0.79548506
]
] |
[
[
0.03381798843934298,
-0.00607126155987908,
0.0028131935465076537
],
[
-0.00607126155987908,
0.026906115718050554,
0.008347375124798726
],
[
0.0028131935465076537,
0.008347375124798726,
0.02314638668331266
]
] | true
| null | null | null | null | null | 2.335746
| 0.988697
| null |
CO_3713476396940985972965374
|
3713476396940985972965374757971936358204355109579245710773001562180913220504557874588917174346114112666064844777107965175228567527137654079679015549438146
|
11743480994675922614415019211984779846080817623259334648660218426101896168138873034179940071200648813898705504786165399088019154925470725742745808763584349
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23472873,
1.50168748,
8.48578285
],
[
0.85836736,
10.40110568,
6.42593653
],
[
2.01541091,
5.63195411,
3.95210728
],
[
2.39264565,
7.06206658,
1.09185377
],
[
11.24178421,
5.19478819,
10.27061077
],
[
9.23335003,
8.49903627,
4.74447943
],
[
7.49345205,
0.50908489,
8.15765254
],
[
5.78683734,
2.59193937,
6.15988797
],
[
9.73474328,
2.45317752,
0.04538765
],
[
9.54419836,
0.74019946,
5.28489495
],
[
1.38817331,
9.98496662,
9.83550514
],
[
5.99375097,
6.30772875,
4.40949746
],
[
4.36435033,
10.57885251,
6.10831472
],
[
6.21450751,
2.66622633,
10.08168688
],
[
5.19873983,
6.42668032,
9.60776054
],
[
10.92731042,
5.92814358,
7.06301226
],
[
7.36642002,
4.86690045,
1.16267038
],
[
3.89477408,
1.04025265,
2.96024065
],
[
8.42972299,
7.97981778,
8.39034249
],
[
10.24962357,
6.04282606,
2.16390032
],
[
2.50468155,
2.1186894,
5.87249657
],
[
4.11474434,
9.51857783,
0.2475925
],
[
0.50220252,
2.75442462,
3.16070799
],
[
9.22828663,
10.47763158,
11.04471482
],
[
2.69924721,
7.634795,
7.01542577
],
[
2.91363235,
1.16794338,
11.20156283
],
[
2.84531991,
4.1804903,
8.49824615
],
[
3.81718479,
4.16300019,
0.47044896
],
[
7.22002341,
8.10169724,
0.48129701
],
[
7.41963345,
10.98424923,
2.39604543
],
[
3.55517849,
8.56987429,
3.81269817
],
[
8.63979938,
3.92483433,
4.75109397
],
[
1.03749232,
5.32603617,
8.58279066
],
[
7.80242511,
7.09072219,
4.81440044
],
[
5.89316189,
0.39691089,
6.69095864
],
[
10.36763025,
10.05268097,
5.53922241
],
[
3.94100636,
8.31857703,
1.91037612
],
[
0.25830493,
4.85118624,
3.08188128
],
[
10.0945057,
2.23725712,
4.07076371
],
[
3.63143102,
6.19612066,
8.22516375
],
[
9.68043327,
7.61353464,
6.62951837
],
[
8.01776759,
9.92704497,
8.02192497
],
[
1.13086753,
6.56163226,
5.9827493
],
[
8.35384252,
8.72975046,
10.25856463
],
[
9.27481981,
1.14214905,
7.28030762
],
[
1.42459487,
8.81351289,
8.08253512
],
[
3.67622908,
6.12676965,
11.15957778
],
[
2.7473202,
0.25962969,
6.73268515
],
[
9.97829034,
4.56107122,
0.45061183
],
[
1.79918802,
3.83271398,
4.72800457
],
[
2.42072957,
3.65266667,
10.36465024
],
[
4.40008827,
1.86293113,
10.2842835
],
[
8.61387997,
0.64645116,
1.14429079
],
[
5.77053355,
3.68208476,
0.67443719
],
[
8.53086415,
9.43613585,
1.32965357
],
[
11.04372904,
9.79393407,
10.93447987
],
[
2.9174606,
5.13698233,
2.05184924
],
[
2.25875506,
8.59932297,
11.04421077
],
[
6.5253385,
4.36177297,
5.22933381
],
[
10.37354473,
7.54877221,
3.42222723
],
[
8.36596027,
10.55269009,
4.20935584
],
[
1.20239915,
0.80971713,
10.0769108
],
[
3.35134854,
10.69461175,
10.18876258
],
[
9.9364963,
6.17824535,
8.96684386
],
[
9.9754038,
4.55067522,
6.05354008
],
[
8.4624851,
6.74346544,
1.44141642
],
[
6.01411562,
9.7246712,
1.32299508
],
[
6.09068627,
5.53639082,
2.57754948
],
[
5.40178804,
8.20344794,
4.34640466
],
[
2.30171581,
9.07498341,
5.57147719
],
[
9.60819503,
0.86950317,
10.04861524
],
[
6.71063818,
6.08216906,
10.95289776
],
[
4.32330937,
8.82179536,
7.05025451
],
[
0.18518548,
10.88893485,
8.21988395
],
[
4.92215013,
4.36565244,
9.55514554
],
[
1.98019504,
1.51784433,
3.79514337
],
[
1.49676672,
2.77709743,
7.73560047
],
[
0.50998524,
6.43658416,
0.51822885
],
[
3.4990332,
11.20706989,
1.32185465
],
[
5.91319843,
0.97013179,
2.82089306
],
[
4.3754994,
1.74530354,
4.93789232
],
[
6.77012138,
7.04518975,
8.41880912
],
[
6.95061405,
0.74331293,
9.97069161
],
[
3.63688699,
6.4868766,
4.97955618
],
[
0.23923492,
1.01341193,
5.98719785
],
[
1.8485656,
7.49643081,
3.02665516
],
[
8.68246103,
4.56136103,
2.86499866
],
[
10.83927664,
3.1235039,
9.72992879
],
[
3.19986904,
2.4713687,
1.53312484
],
[
7.92451813,
3.26428094,
11.0324627
],
[
11.27841174,
2.18153182,
1.44589851
],
[
3.91906906,
10.55964881,
4.12484385
],
[
7.94391285,
2.0745966,
5.33309482
],
[
5.31462743,
8.22105384,
10.61783682
],
[
6.4983693,
2.61195721,
8.03752395
],
[
3.93025541,
3.23729746,
6.99449408
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3441"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1187388442924555922052750
|
11873884429245559220527502826008806114588300438223068203468356183025050847048764578677685894002760711369030690099588775520839301025206689985705103081439410
| 2025-04-16T21:43:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.878056
|
[
[
1.43781117,
-0.43850643,
-0.18469525
],
[
0.64080939,
-0.24129134,
-1.21230608
],
[
0.51524694,
0.58457027,
-0.98265041
],
[
0.28077976,
-0.13080554,
1.72109044
],
[
-0.25072889,
-0.46050003,
1.04154299
],
[
0.00508887,
-0.69776198,
-0.34588941
],
[
-0.01003997,
0.46971455,
1.83066723
],
[
0.32945842,
1.06817021,
0.65239771
],
[
-0.46637585,
0.17511117,
0.3044174
],
[
0.3792066,
-0.91723476,
-0.05930045
],
[
0.28102444,
0.1519378,
-0.43213344
],
[
0.4456397,
-0.38942184,
1.36331753
],
[
-1.42958202,
-0.41906678,
-0.06498055
],
[
1.66857827,
0.79368173,
-0.74229932
],
[
0.32292424,
1.23377496,
-0.29177578
],
[
0.24807947,
1.46638149,
1.76524605
],
[
0.65230723,
0.6345972,
-0.43138554
],
[
-0.28328817,
0.49584635,
-0.22931001
],
[
-1.13636419,
0.14968275,
-0.59743098
],
[
-0.85081073,
0.69064567,
-0.49590018
],
[
-0.17647524,
-1.11832583,
0.50888414
],
[
0.461791,
-1.0299468,
0.99826821
],
[
0.77602256,
-1.23798546,
-0.84062373
],
[
-0.78361941,
-0.15570254,
0.15576707
],
[
-0.62604241,
0.2049872,
0.39869358
],
[
-0.50087488,
-0.20830168,
0.46056265
],
[
0.25976082,
-0.64308988,
0.09223381
],
[
-0.94155065,
-1.36461176,
0.4972895
],
[
-0.90367125,
-2.63978555,
-0.11354347
],
[
0.38883637,
-0.21704559,
0.82583372
],
[
-0.30438531,
0.04157656,
-1.29024819
],
[
-1.48219529,
0.19805826,
1.35092653
],
[
0.24747194,
-0.54978965,
0.15027756
],
[
0.32854074,
0.47172935,
0.29666712
],
[
-0.12884227,
0.57576212,
-0.1292039
],
[
0.21323003,
-0.46316817,
0.36651415
],
[
-0.6073195,
-0.28805685,
0.73718932
],
[
-0.53756434,
0.33402602,
0.28555852
],
[
-0.55133705,
0.26536346,
-0.31067303
],
[
0.21114603,
0.17396946,
-0.00046204
],
[
-0.6256692,
0.10680565,
0.96181346
],
[
0.77240283,
-1.61814217,
-0.15928244
],
[
0.1053653,
-0.3988292,
-0.57914433
],
[
0.6808162,
0.32836697,
-0.9362973
],
[
-0.35844807,
0.52631929,
0.12112221
],
[
0.39211581,
-0.67288842,
-0.79099019
],
[
0.62879646,
-0.36729482,
-0.68969724
],
[
0.38622743,
-0.92981078,
-0.30311607
],
[
0.12920306,
-0.10431342,
-0.18951231
],
[
0.26918712,
1.90898115,
0.43748381
],
[
0.06059695,
0.02199999,
1.02407568
],
[
0.28424739,
-0.41059488,
-0.37438398
],
[
0.31953845,
-0.30107398,
0.38631164
],
[
-0.31277288,
-0.55549949,
-0.41863397
],
[
0.98446121,
1.40401394,
0.21218346
],
[
-0.39117872,
-0.08541311,
0.20195389
],
[
-0.06990288,
0.22420327,
0.62840023
],
[
-0.0809478,
1.73261939,
-0.71452145
],
[
0.64777407,
-0.04547301,
-0.39823936
],
[
0.02619015,
-0.07216208,
-0.10473143
],
[
0.11309792,
-0.11942875,
-0.30667331
],
[
-1.11804541,
0.54367022,
-0.37142
],
[
0.342954,
0.32581867,
-0.07626467
],
[
-0.22421761,
-0.05283731,
-0.89299301
],
[
-0.61348103,
-1.40177607,
-0.91480833
],
[
0.85260777,
-0.33445269,
0.61243134
],
[
0.51220661,
0.36932968,
-0.04080862
],
[
-0.37797376,
0.22627024,
-0.80888743
],
[
0.19272934,
0.04595528,
0.33285077
],
[
-0.6405895,
-0.04016559,
-0.15693318
],
[
0.10595592,
0.02717494,
0.60289714
],
[
-0.33617467,
0.31086193,
0.44299708
],
[
0.9146495,
0.67094925,
0.30829403
],
[
-0.44793851,
-0.51513392,
-0.37013329
],
[
-0.22697652,
-1.51152267,
0.1918142
],
[
-0.59824451,
0.43475618,
0.57288433
],
[
-0.53601476,
0.39368343,
-0.03263377
],
[
-1.26487795,
-0.3926129,
-0.6833058
],
[
-0.4191391,
-0.48946184,
-0.63295476
],
[
0.48194463,
0.32972139,
0.18527952
],
[
-0.47092026,
0.06071736,
-0.03851685
],
[
0.71572307,
0.6912635,
-0.40788486
],
[
0.78041617,
0.36502178,
-0.82594636
],
[
-0.00201743,
-0.08406217,
-0.24907973
],
[
0.10115134,
0.79570088,
-0.25629557
],
[
0.25334391,
-0.42231721,
-0.09265767
],
[
0.39964158,
0.19103924,
-0.16126553
],
[
-0.53677085,
1.27998009,
0.67071783
],
[
-0.32191537,
0.36302825,
-0.61250729
],
[
0.06218446,
-0.12096111,
-0.23836395
],
[
-0.76745794,
-0.26279425,
-0.77583171
],
[
0.21558676,
-0.08019881,
0.28172557
],
[
1.52382051,
0.09676058,
-0.87330997
],
[
-0.12078167,
1.16580885,
0.13741516
],
[
-0.64595927,
0.09829365,
0.37167599
],
[
0.013047,
-0.30549603,
-0.27578257
]
] |
[
[
0.013202235936658601,
-0.008915412298843602,
0.004309404593953242
],
[
-0.008915412298843602,
0.012644356662678373,
0.0020750797988426124
],
[
0.004309404593953242,
0.0020750797988426124,
0.020960286234380187
]
] | true
| null | null | null | null | null | 2.792487
| 1.017233
| null |
CO_1633804360858935824788675
|
1633804360858935824788675557442165524255252866881220793278645597021595338711354281308851617204380405591826018877197421379363633848563301220704849360196795
|
3791132984469275883590283772702338580885638632158392788491247940052873097847072491946204970919908731879452849824843246634669733474573978818046402368475395
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08132816,
1.61476184,
8.91201824
],
[
1.01376518,
10.43066017,
6.50217206
],
[
1.96298851,
5.60690152,
4.17455837
],
[
2.3261072,
7.028416,
1.03569636
],
[
11.05530127,
5.40158751,
10.22840038
],
[
9.12898368,
8.64764486,
4.8562373
],
[
7.50542704,
0.1130628,
7.78174619
],
[
5.81621192,
2.50381042,
6.15233353
],
[
9.76064445,
2.57699841,
0.19852421
],
[
9.6583224,
0.65219524,
5.3374618
],
[
1.35309226,
9.93192087,
9.83430613
],
[
5.90180974,
6.50205729,
4.55477675
],
[
4.52919677,
10.23268873,
5.92903125
],
[
6.22921644,
2.75218114,
10.01546418
],
[
5.30033622,
6.32599539,
9.57235331
],
[
10.88600922,
5.9558389,
6.96391936
],
[
7.35053259,
5.00335662,
1.25124628
],
[
3.91594335,
0.96085516,
2.95606627
],
[
8.39596919,
7.78572886,
8.27290296
],
[
10.21848532,
6.05260267,
2.19201879
],
[
2.53872821,
2.08068397,
5.85711296
],
[
4.16272035,
9.56838899,
0.14610419
],
[
0.45624114,
2.81959832,
3.46985779
],
[
9.08822482,
10.65918084,
10.79735367
],
[
2.77877387,
7.56298445,
7.01737479
],
[
3.0951611,
1.26438244,
11.11162273
],
[
2.81077452,
4.17418574,
8.48660719
],
[
3.82215585,
4.27022057,
0.67258572
],
[
7.20467572,
8.24108505,
0.36178984
],
[
7.38307378,
11.04912734,
2.1516303
],
[
3.36741259,
8.51986939,
3.79773376
],
[
8.53553669,
3.82862367,
4.7718974
],
[
0.93441901,
5.37152817,
8.54090995
],
[
7.60329341,
7.33654513,
4.99062368
],
[
5.89243272,
0.1489666,
6.55751771
],
[
10.54805811,
10.09692162,
5.4375679
],
[
3.7917521,
8.3375078,
1.77229733
],
[
0.2710449,
4.86039354,
3.16679649
],
[
10.08219388,
2.45230118,
4.45364589
],
[
3.5815504,
6.08004873,
8.16661523
],
[
9.90120101,
7.63372821,
6.54859048
],
[
7.86080878,
9.56120073,
7.35676702
],
[
1.2151185,
6.40292327,
5.97591917
],
[
8.26564344,
8.615795,
10.07912187
],
[
9.38331839,
0.67514778,
7.26165453
],
[
1.48894899,
8.78905454,
8.11170758
],
[
3.42903346,
6.02105055,
11.05891709
],
[
2.87990507,
0.15604508,
6.53655464
],
[
9.77416468,
4.75350569,
0.46173869
],
[
1.73667099,
3.65276898,
4.88099973
],
[
2.79285197,
3.28814607,
10.25343449
],
[
4.9730614,
1.53677284,
10.66655955
],
[
8.61889046,
0.8316244,
0.96000963
],
[
5.650476,
4.03206366,
1.12721965
],
[
8.46679101,
9.54669245,
1.12175994
],
[
10.87329769,
9.85032079,
10.54461959
],
[
2.88051845,
5.18954034,
2.18227821
],
[
2.25514161,
8.46052305,
11.02839347
],
[
6.44804672,
4.37847624,
5.40081835
],
[
10.0600505,
7.54312171,
3.53665921
],
[
8.38574926,
10.64784212,
4.04853535
],
[
1.25747663,
0.82897,
10.40486596
],
[
3.27916468,
10.68548342,
10.06131975
],
[
9.89994083,
6.39654428,
8.99285244
],
[
9.6400867,
4.81999837,
6.10928928
],
[
8.36742971,
6.87469269,
1.36898252
],
[
5.99117837,
9.76059256,
1.17343878
],
[
6.2882852,
5.90153194,
2.84056297
],
[
5.21164249,
8.53243013,
4.55671761
],
[
2.36719586,
9.0423074,
5.5416799
],
[
9.76996833,
1.15580093,
9.98608348
],
[
6.79398221,
6.05150608,
10.94038948
],
[
4.31291417,
8.70950931,
7.19083203
],
[
0.61597433,
11.13267394,
8.27935899
],
[
5.10040703,
4.34682272,
9.56916971
],
[
2.03545629,
1.48637106,
3.68799697
],
[
1.58472063,
2.61498628,
7.74671839
],
[
0.43357218,
6.41109187,
0.65617849
],
[
3.51153729,
11.20425529,
1.27968357
],
[
5.88509095,
0.83783991,
2.61429824
],
[
4.43324794,
1.85979046,
4.86626882
],
[
6.76560418,
6.68682211,
8.27179686
],
[
7.36717389,
11.11481902,
9.74378211
],
[
3.67487055,
6.54134138,
4.95056929
],
[
0.41755741,
0.90845587,
5.79223247
],
[
1.71404383,
7.38606626,
3.13815403
],
[
8.71081527,
4.57254942,
2.94636455
],
[
11.04041424,
3.33761236,
9.95212202
],
[
3.36710896,
2.40528603,
1.50120269
],
[
7.80178964,
3.22423222,
11.24353496
],
[
11.16150335,
2.47787651,
1.66088331
],
[
3.74300387,
10.52181819,
3.9636113
],
[
7.65493089,
2.02907129,
5.46067463
],
[
5.30541548,
8.09271937,
10.56864595
],
[
6.72934282,
2.19561977,
8.10251807
],
[
3.96042963,
3.26144674,
7.03827453
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5768"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1187282552287841707411843
|
11872825522878417074118436994108312049341553613797384745767969147776385225835448270645463690290039962742687939744289458510104934612068921351489234144522692
| 2025-04-16T18:22:53
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.501319
|
[
[
0.64651566,
-0.54101313,
-0.65288889
],
[
0.75092772,
0.29269038,
0.56055728
],
[
-0.37105112,
-0.0583312,
0.51349021
],
[
1.35360499,
0.79829631,
1.03198182
],
[
0.69235844,
-0.65868776,
0.93867593
],
[
-0.53738645,
1.62170058,
0.61256734
],
[
-0.37821027,
0.24715746,
-0.41272677
],
[
0.47551954,
-0.31295129,
0.56621222
],
[
-0.08122837,
-0.10637232,
0.22821109
],
[
0.44130793,
-0.5710583,
-0.53372941
],
[
0.00375598,
0.80825661,
0.75593798
],
[
1.06949444,
-0.88274829,
-1.06084981
],
[
0.25846111,
0.08023899,
0.70784397
],
[
0.2647033,
-0.55115331,
-0.103715
],
[
-0.20374898,
-0.69972526,
-0.36325109
],
[
-0.48658457,
-0.88113766,
-1.90978583
],
[
0.18133209,
0.94058166,
-0.02384097
],
[
-1.51704907,
-0.26104855,
0.33520054
],
[
0.97869582,
0.47829374,
-0.13391182
],
[
-0.24362207,
-0.40458878,
-0.78718
],
[
-0.11137189,
0.14717293,
0.47627861
],
[
0.06300645,
0.0116416,
0.22088723
],
[
0.88142167,
-0.67896175,
-0.95896293
],
[
0.48896743,
1.23553961,
-0.82700533
],
[
-0.50932282,
0.90282269,
0.91341424
],
[
1.01573901,
0.5949244,
-0.16564217
],
[
-0.72623732,
0.08612624,
1.01950666
],
[
-0.72396863,
-0.56737616,
-1.07670493
],
[
-0.27305428,
-0.1277519,
0.42168862
],
[
0.51498964,
0.65606338,
1.06427568
],
[
-1.7355284,
-0.10765905,
-1.36154137
],
[
0.31530226,
1.33041838,
0.00937921
],
[
0.66887128,
-0.60762662,
0.19998484
],
[
0.14848589,
-0.00807074,
0.5529338
],
[
-0.27140346,
-0.22906879,
0.05053281
],
[
-0.70312717,
0.31536071,
-0.52403655
],
[
-0.78347838,
-0.36515087,
0.99958538
],
[
-1.09946719,
0.09761674,
-0.40080278
],
[
-0.49778364,
0.04426202,
0.8683679
],
[
0.26918898,
-0.68028179,
-0.03357287
],
[
-0.49118217,
0.14113016,
-0.02617817
],
[
-0.04990043,
-0.61310286,
0.01741014
],
[
-0.00075601,
-0.03120403,
-0.15715091
],
[
0.27309947,
0.20970204,
-0.18074629
],
[
0.33075117,
0.65345403,
0.36893689
],
[
0.20436458,
-0.217502,
-1.05827024
],
[
0.15297528,
-0.45814901,
0.41608486
],
[
0.39193428,
-0.55773933,
0.17174766
],
[
0.83969647,
0.84495302,
0.26466735
],
[
0.05179612,
0.0651305,
-0.01526448
],
[
0.10039954,
0.26576611,
0.17286144
],
[
-0.10895658,
0.04561654,
0.48944931
],
[
-0.37087051,
-0.13305472,
0.26642075
],
[
-0.14845983,
0.25320939,
0.31827549
],
[
0.06173085,
-0.50497619,
0.33229986
],
[
0.82799948,
-0.35218651,
-0.30074187
],
[
0.66434016,
-0.03500248,
-0.91358575
],
[
-0.17127411,
-1.47432528,
0.70343009
],
[
-0.38375312,
-0.44929998,
0.18262081
],
[
0.76644626,
-1.32879667,
-1.32114521
],
[
-0.08450397,
0.20620994,
-0.13126142
],
[
-0.93222975,
0.21487925,
0.35170247
],
[
-0.14261612,
-0.44584557,
-1.27534149
],
[
-1.02616713,
0.06657227,
1.33221771
],
[
-0.05341624,
0.05420819,
-0.17765681
],
[
0.38545067,
-0.58189725,
0.23076837
],
[
-0.46404706,
-0.08485552,
-0.29930582
],
[
0.04530172,
-0.48712288,
-0.14222676
],
[
0.97327181,
-0.52017113,
0.28282582
],
[
-0.15888306,
0.47918108,
0.97622098
],
[
-0.17749796,
0.77351074,
-0.28750758
],
[
0.11090548,
-1.10655594,
0.19665184
],
[
0.19191966,
0.01224585,
-0.36100836
],
[
0.88026339,
0.0337817,
0.01734956
],
[
0.2620011,
0.09154828,
0.00309138
],
[
-0.7999198,
0.59095142,
-0.25277147
],
[
0.17418361,
0.76436458,
0.46072317
],
[
-1.19453964,
-0.73657373,
-0.26437511
],
[
-0.41646796,
0.63542787,
0.057115
],
[
1.03080281,
-0.04300728,
-0.26779476
],
[
0.3538458,
-0.44187045,
-0.14724106
],
[
-1.10055656,
-0.49572282,
0.15056808
],
[
0.14759277,
0.23522234,
-0.29401323
],
[
0.23701246,
0.67598728,
0.20200806
],
[
-0.76142424,
0.48076588,
-0.35688831
],
[
-0.01965557,
0.7281464,
-0.67231108
],
[
0.40206147,
0.25055057,
-0.093783
],
[
-0.34240317,
0.34049647,
-0.61246234
],
[
0.5917662,
0.22548357,
0.51486395
],
[
-1.03331345,
0.20049978,
-0.13407698
],
[
0.33059682,
0.13727402,
0.47273724
],
[
0.33922375,
0.29645677,
-0.32296659
],
[
0.08602327,
-0.79458455,
0.0088448
],
[
-0.14228906,
0.26595118,
-0.74326268
],
[
-0.38365229,
0.24314388,
0.14030973
],
[
-0.35465353,
0.01107916,
0.03460384
]
] |
[
[
0.042263358634074516,
0.002482059560957988,
-0.001159633947892894
],
[
0.002482059560957988,
0.032646692225406865,
0.006804396711616279
],
[
-0.001159633947892894,
0.006804396711616279,
0.03487418875960171
]
] | true
| null | null | null | null | null | 2.208494
| 0.910465
| null |
CO_1305456186721555168472168
|
13054561867215551684721687154513732609362921735460369847033610442408097286452984367528340900527613301712288941753094450291467213938419542742162542252757979
|
8742411414453203545929354972226490377785533955582316005715711294215757872384227498058560572889310197539753145797822554204696862908625249829158749596764267
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.13398194,
1.35541233,
8.36664956
],
[
0.94215041,
10.21131553,
6.38994334
],
[
2.05544796,
5.57563729,
3.97602407
],
[
2.21238672,
7.20157936,
0.84106101
],
[
11.19794202,
5.0263257,
10.16464095
],
[
9.25329287,
8.45217283,
4.83910883
],
[
7.57289622,
0.50312463,
8.4168286
],
[
5.90251727,
2.69198123,
6.31275409
],
[
9.73078338,
2.30327022,
0.04113511
],
[
9.57723386,
0.66530716,
5.28668773
],
[
1.39200417,
9.98787752,
9.60668389
],
[
5.88278572,
6.57233518,
4.53691424
],
[
4.55100865,
10.80649866,
5.95890309
],
[
5.99491055,
2.70015233,
10.23517908
],
[
5.19434147,
6.54954477,
9.67352632
],
[
10.99210299,
6.07917047,
7.13824603
],
[
7.25576588,
4.81651363,
1.30260812
],
[
4.04002765,
1.11049904,
2.97499897
],
[
8.37882475,
8.02035288,
8.35130697
],
[
10.22594776,
5.90805142,
2.15544824
],
[
2.42992022,
2.06429464,
5.89042479
],
[
4.25583261,
9.74234247,
0.19764549
],
[
0.73812411,
2.62932542,
3.10570415
],
[
9.42549899,
10.24355932,
11.21863816
],
[
2.90694213,
7.52755989,
6.66463341
],
[
2.42638019,
1.24749269,
11.32358379
],
[
2.89440372,
4.22976807,
8.49285022
],
[
3.61111634,
4.2258119,
0.58996338
],
[
7.22743226,
8.06914778,
0.50806001
],
[
7.46203214,
10.96625303,
2.26675848
],
[
3.52540103,
8.62937675,
3.71222771
],
[
8.60434083,
3.89639081,
4.86211473
],
[
1.02958622,
5.32215841,
8.43170532
],
[
7.56872966,
7.48971375,
5.00110362
],
[
6.09472719,
0.5629347,
6.79688144
],
[
10.56593422,
10.04882099,
5.41164894
],
[
3.67905864,
8.55418014,
1.65280217
],
[
0.36853636,
4.71052873,
3.04506568
],
[
10.39696019,
2.02827358,
3.99056839
],
[
3.62404154,
6.38865528,
8.17561917
],
[
9.80686154,
7.74051285,
6.73434595
],
[
7.85191871,
9.89420558,
8.00746608
],
[
1.3074549,
6.38104908,
5.93829837
],
[
8.4413283,
8.60984223,
10.33060517
],
[
9.25499027,
0.95986529,
7.23624608
],
[
1.75371346,
8.82133799,
7.92747446
],
[
3.58832094,
6.21836091,
11.13808346
],
[
2.79621027,
0.09795292,
6.59606118
],
[
9.93386184,
4.38221499,
0.41626935
],
[
1.8954457,
3.64185862,
4.72513978
],
[
2.01053162,
4.00914194,
10.45053753
],
[
3.98805311,
2.22468698,
10.57841621
],
[
8.84797875,
0.58262036,
1.0978155
],
[
5.55338662,
3.73903807,
0.79823157
],
[
8.61014484,
9.36579962,
1.4825819
],
[
11.27107971,
9.87717183,
11.07067955
],
[
2.95256556,
5.12677237,
2.25048313
],
[
2.44413711,
8.70962963,
10.78329755
],
[
6.76108074,
4.51996738,
5.43046529
],
[
10.13750124,
7.32609509,
3.63222658
],
[
8.40519519,
10.56599291,
4.12758469
],
[
1.20851359,
0.7812846,
9.72453207
],
[
3.18969284,
10.96261727,
10.33966201
],
[
10.13625691,
6.30667726,
8.93857052
],
[
9.91805157,
4.69224975,
6.16706909
],
[
8.47813676,
6.65100316,
1.34886294
],
[
6.19370407,
9.80322634,
1.21983589
],
[
6.20606824,
5.75634136,
2.79869156
],
[
5.38501736,
8.29300057,
3.75164469
],
[
2.07151338,
8.90444047,
5.17026957
],
[
9.44256322,
0.57434276,
9.89507513
],
[
6.58122117,
6.1813407,
11.1647283
],
[
4.41543063,
8.92038172,
6.52317286
],
[
11.23424439,
10.56016159,
8.18386028
],
[
4.76203197,
4.44311054,
9.58878433
],
[
2.07066831,
1.21927655,
3.94532632
],
[
1.62187012,
2.64848357,
7.69908499
],
[
0.40750594,
6.41397762,
0.50578889
],
[
3.52421857,
11.3087746,
1.39139442
],
[
5.95750638,
0.91746751,
2.71472089
],
[
4.43037137,
1.80671594,
5.04734938
],
[
6.80591359,
6.99879705,
8.40464355
],
[
6.47990122,
0.73393818,
10.09184711
],
[
3.77302446,
6.46413457,
4.9300329
],
[
0.42035071,
0.91675375,
6.2815959
],
[
1.86450605,
7.3113081,
2.97295331
],
[
8.71147839,
4.47865259,
2.91612757
],
[
10.72277543,
2.98646165,
9.69325175
],
[
2.7702767,
2.4992982,
1.67211486
],
[
7.82694045,
3.08863822,
11.2896843
],
[
0.10614011,
1.99769569,
1.17137351
],
[
4.00191742,
10.59763827,
4.04890934
],
[
7.90749854,
2.14091957,
5.27356641
],
[
5.4486184,
8.33015889,
10.63905594
],
[
6.77609863,
2.59366599,
8.21493124
],
[
4.10167401,
3.3652593,
7.02526639
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2608"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1187276473869017453338937
|
11872764738690174533389378084935737842652037089444499825497826161141953133153205741888002040707766508445168654169236546933261297728359724881238218544327555
| 2025-04-16T17:42:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.004713
|
[
[
-0.14087042,
0.18306409,
-0.23032486
],
[
0.71755964,
-0.28158361,
0.00667781
],
[
-0.13934471,
0.81007948,
0.81097209
],
[
-0.37594036,
0.03066533,
0.51822289
],
[
1.23335505,
0.37396861,
0.63262279
],
[
-0.83025392,
-0.72509754,
0.03634471
],
[
0.83756503,
-0.42431043,
0.88161123
],
[
0.00693583,
0.30463297,
0.13890358
],
[
0.56037953,
-1.02743761,
-0.6358423
],
[
0.53033611,
0.34655131,
0.17388784
],
[
0.38015086,
0.51295743,
1.71262782
],
[
1.40554194,
0.71027115,
-1.05710432
],
[
0.10687349,
-1.27083665,
-0.79125485
],
[
-0.84723207,
1.0143327,
0.33325875
],
[
-0.54624287,
-0.72921994,
-0.33089233
],
[
0.69925848,
-0.99285502,
-1.67582504
],
[
-0.38829243,
-0.46249812,
0.78576181
],
[
-0.31723999,
-0.36476929,
-0.52941164
],
[
-0.47159816,
0.66533038,
-0.4166408
],
[
-0.89827768,
-0.79556267,
-1.22629343
],
[
0.44285253,
-0.41430071,
-0.00203264
],
[
-0.08055567,
0.86251449,
-1.47007282
],
[
-0.24413355,
-0.33508919,
1.1052759
],
[
0.51226131,
0.01540966,
-1.45090682
],
[
0.41408337,
-0.31286331,
-0.47920736
],
[
0.02764071,
0.44385479,
-0.7808442
],
[
-0.84072114,
-0.25686599,
-1.32845001
],
[
1.03746293,
-0.87870248,
-1.33938737
],
[
0.57464587,
-0.71840232,
-0.08052155
],
[
-0.63555386,
0.5841422,
-0.326113
],
[
-0.76077613,
0.05688339,
-0.6317235
],
[
0.74942623,
0.02783355,
-0.01089782
],
[
0.31539402,
0.2316304,
0.73803327
],
[
-0.69536472,
-0.15020354,
0.3702635
],
[
0.57679177,
1.12573467,
-0.31508937
],
[
0.01589336,
0.52307698,
0.1745641
],
[
-0.36625888,
-0.26826113,
1.30425804
],
[
0.95206316,
0.38527971,
-0.34228944
],
[
0.46071231,
-0.47201504,
-0.09267175
],
[
0.77703684,
0.64840293,
0.40783083
],
[
-0.72584319,
1.02254173,
0.19203932
],
[
0.65784954,
-0.51174865,
0.41388323
],
[
-0.93541875,
-0.23928426,
0.11270419
],
[
-0.39088937,
-0.62553283,
0.94692929
],
[
0.16375568,
-0.23191805,
-0.0289998
],
[
-0.31299419,
-0.28561543,
-0.33964798
],
[
-0.60381708,
0.01166789,
0.81609542
],
[
-0.19997318,
0.53706757,
0.40299875
],
[
-0.58159456,
-0.75801352,
-0.45338624
],
[
-0.32159895,
0.25650432,
0.33155001
],
[
-0.91588493,
-0.52964105,
0.62513534
],
[
-0.28789031,
-0.31170678,
0.39623073
],
[
-0.72764844,
0.69638492,
-0.02010041
],
[
0.02903541,
0.28634035,
0.66399436
],
[
-0.48178069,
-0.56996198,
-0.08277788
],
[
-0.17337923,
0.57352848,
-0.12417892
],
[
-0.73843462,
0.72690095,
0.65743667
],
[
0.11840735,
0.04088583,
0.11715922
],
[
-0.61087835,
-0.60780209,
0.87844685
],
[
0.26375172,
0.34100772,
-0.01306399
],
[
-0.52089168,
0.43450202,
-0.00492079
],
[
0.55065796,
0.01870549,
0.36864396
],
[
-0.32850247,
-0.88565185,
0.35244841
],
[
-1.5522005,
1.1449943,
-0.14182276
],
[
-0.14450987,
-0.14011245,
-0.38917915
],
[
0.49689453,
0.98345124,
-0.5051956
],
[
0.00569217,
-0.24572327,
-0.10573051
],
[
-0.51681781,
-0.07173258,
0.40745421
],
[
-0.02363995,
-0.22086746,
0.34404515
],
[
-0.29834591,
0.32312456,
-0.04112669
],
[
-0.1577679,
0.06543203,
0.74935231
],
[
0.90724108,
0.25944643,
0.17892545
],
[
-0.03417876,
0.28104955,
-0.02201167
],
[
-0.30510754,
0.11293042,
0.0460228
],
[
0.88289835,
-0.93998389,
-0.61768153
],
[
-0.05758163,
-0.41477181,
-0.18786387
],
[
-0.20784797,
0.70291881,
0.117033
],
[
0.78600946,
-0.23749848,
0.25070184
],
[
0.4099232,
0.19545862,
-0.34262747
],
[
1.49412798,
-0.92833266,
-0.38539413
],
[
0.54780999,
-0.3765045,
0.44594829
],
[
0.57736311,
-0.45694308,
0.01738633
],
[
0.09662998,
0.13832877,
-0.15396549
],
[
0.76831273,
-0.30185402,
-0.02820192
],
[
-0.91038455,
-0.39772118,
0.29822993
],
[
-0.20890944,
0.37982827,
-0.76986978
],
[
0.18854228,
-0.10053104,
-0.12660451
],
[
-0.00824253,
-0.23635993,
0.4163706
],
[
0.67864756,
0.90380574,
-0.01927421
],
[
0.6611563,
0.22970847,
0.26218776
],
[
-0.19223005,
0.29740248,
-0.18370789
],
[
0.16307736,
0.57446947,
0.11165347
],
[
-0.59128613,
-0.20344492,
-0.91573696
],
[
-0.77165814,
0.47924491,
0.55380773
],
[
-0.64079107,
-0.15089405,
0.0144339
],
[
0.32076063,
0.00623047,
0.10069951
]
] |
[
[
0.027336967511191388,
-0.003319409384056842,
0.0028638303483101233
],
[
-0.003319409384056842,
0.017635572609898367,
0.006924648453839179
],
[
0.0028638303483101233,
0.006924648453839179,
0.028022256789380806
]
] | true
| null | null | null | null | null | 2.069568
| 0.91792
| null |
CO_1530637205229555744458802
|
1530637205229555744458802245609957221400339941924596730398919306049588079948236672430634990801300196165165543361749496030000733028067911311696265179884025
|
4195081388679028107222790175621817323203890352156040277865218685872595568169959604481003833550326289165608908708579708692279882647447517441218026326812586
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.1672176,
1.59841228,
8.89691991
],
[
1.04121646,
10.4455617,
6.27442565
],
[
1.90742001,
5.59875376,
4.06462434
],
[
2.24092631,
6.98094858,
0.8937662
],
[
10.77950815,
5.30022451,
10.31167201
],
[
9.15656184,
8.63758048,
4.97823085
],
[
7.49684989,
0.22418485,
7.77021531
],
[
5.81369042,
2.50791194,
6.10351926
],
[
9.64128242,
2.56291238,
0.26581948
],
[
9.6880883,
0.6988637,
5.30119115
],
[
1.40539321,
9.93033461,
9.60565925
],
[
5.9006803,
6.35420042,
4.60464388
],
[
4.45215673,
10.19577388,
6.00837267
],
[
6.2423586,
2.85270678,
9.88051937
],
[
5.22024105,
6.61967877,
9.5062353
],
[
10.92249853,
5.95075216,
7.23773807
],
[
7.27651131,
5.06956255,
1.18368171
],
[
3.91245725,
0.95566736,
3.04156722
],
[
8.35239744,
7.89636612,
8.16581548
],
[
10.1076038,
6.1725382,
2.34533809
],
[
2.42048463,
2.12818119,
5.86278306
],
[
4.2052508,
9.47976777,
0.32497798
],
[
0.48285867,
2.81322613,
3.26833646
],
[
9.24347752,
10.62522946,
10.91329928
],
[
2.69636962,
7.55222602,
6.96029085
],
[
3.17796868,
1.0895132,
11.07731889
],
[
3.11085649,
4.15300854,
8.65318864
],
[
3.68318916,
4.12407514,
0.78775955
],
[
7.23830999,
8.27878255,
0.31682705
],
[
7.50088027,
11.02706021,
2.33684546
],
[
3.54003009,
8.41505541,
3.70991274
],
[
8.56470247,
3.91251741,
4.89304588
],
[
0.85189388,
5.2210033,
8.69428749
],
[
7.68237288,
7.27150648,
4.89091966
],
[
5.73265841,
0.21231624,
6.65413839
],
[
10.61248032,
10.06395115,
5.42532258
],
[
3.90863466,
8.03648242,
1.63870413
],
[
11.30105113,
4.86374483,
3.37475709
],
[
10.00401669,
2.44649864,
4.20426128
],
[
3.45424703,
6.07867004,
8.12417417
],
[
9.87610946,
7.57000424,
6.68442058
],
[
7.89372951,
9.5955747,
7.09474033
],
[
1.28041274,
6.32964056,
6.00729681
],
[
8.42341209,
8.75653805,
9.96218504
],
[
9.35375404,
0.83870424,
7.2311556
],
[
1.47854257,
8.74895779,
7.96004692
],
[
3.47845874,
5.92574172,
10.97401502
],
[
2.88424258,
0.07360719,
6.29828455
],
[
9.61084886,
4.76456786,
0.63543465
],
[
1.8805334,
3.7298804,
4.77257853
],
[
2.96198585,
3.24191448,
10.39871752
],
[
5.00751377,
1.49374853,
10.33166901
],
[
8.86039401,
0.73981414,
1.20146038
],
[
5.6029014,
3.90575367,
0.66910177
],
[
8.5932782,
9.60536604,
1.19973263
],
[
11.01310526,
9.72045287,
10.52930034
],
[
2.68524434,
5.01615482,
2.18895653
],
[
2.29191711,
8.53145726,
10.97761215
],
[
6.57215187,
4.42644579,
5.26098699
],
[
10.11402947,
7.63319017,
3.62211484
],
[
8.52577537,
10.57950408,
4.07541403
],
[
1.3054967,
0.81051711,
10.25505156
],
[
3.39827984,
10.66151824,
10.04091228
],
[
9.7788737,
6.20949293,
8.93636295
],
[
9.77742317,
4.65631468,
6.30690045
],
[
8.24894719,
6.85709291,
1.46582911
],
[
6.10635164,
9.76525014,
1.29887662
],
[
6.09394975,
5.86428808,
2.7392573
],
[
5.28881542,
8.44652709,
4.63662109
],
[
2.38374765,
8.93807462,
5.40521739
],
[
9.95628461,
1.08029831,
10.147349
],
[
6.52630412,
6.23452342,
11.00953192
],
[
4.29648689,
8.71327491,
7.30056803
],
[
0.55358827,
11.08139945,
8.08165719
],
[
5.06431935,
4.50496547,
9.38194842
],
[
1.98870524,
1.52255391,
3.72022082
],
[
1.67733756,
2.52916833,
7.813242
],
[
0.18434641,
6.48113852,
0.59445033
],
[
3.40220293,
11.04250341,
1.33156385
],
[
5.89918423,
0.93787917,
2.77247475
],
[
4.31083406,
2.06952957,
4.78849315
],
[
6.60847815,
7.02281966,
8.15463502
],
[
7.6491765,
11.21336935,
9.66536564
],
[
3.66165509,
6.4976757,
4.79067273
],
[
0.49212636,
1.04485947,
5.67937972
],
[
1.81005702,
7.33731814,
3.00248843
],
[
8.58019846,
4.76337486,
3.06955416
],
[
10.75031167,
3.35895112,
9.93617704
],
[
3.24533623,
2.20675899,
1.48276872
],
[
7.76418674,
3.17462204,
11.10436559
],
[
11.25219493,
2.43078376,
1.47768957
],
[
3.86395793,
10.41478271,
3.92203468
],
[
7.8356284,
2.08433379,
5.53980282
],
[
5.51773376,
8.42666174,
10.40051926
],
[
6.80978501,
2.30031287,
8.0068041
],
[
4.03689118,
3.17626245,
7.06243853
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5600"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6378315804801995840119656
|
6378315804801995840119656710619107681348719121482526151385639212698952908706822913610519751425983131606459090221443148637776324103298611550780570588584953
| 2025-04-16T17:08:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.830875
|
[
[
-0.38997104,
0.05324833,
-1.52763275
],
[
0.17452992,
-0.29593288,
-0.45206716
],
[
0.83949289,
-0.22014994,
-2.20364762
],
[
-0.37844996,
0.14262336,
0.04474896
],
[
0.47033827,
0.07486829,
0.17814703
],
[
-0.47699474,
-1.10074265,
-0.37758206
],
[
-0.24144344,
-0.00378394,
0.76584414
],
[
-0.22091793,
-0.31386027,
0.33534662
],
[
-0.46793872,
-0.46247382,
1.61066628
],
[
-0.13690166,
-0.12701435,
-0.68330593
],
[
1.73188995,
0.75670149,
2.00479466
],
[
1.68694987,
-1.58033743,
0.39072401
],
[
-0.63670702,
0.12604735,
0.17623866
],
[
-0.75923584,
0.20774335,
-0.17456614
],
[
-0.8013287,
-0.26610708,
-0.0688128
],
[
-0.09934339,
-0.74309065,
-0.07967136
],
[
-0.08582903,
0.4841067,
-0.12023705
],
[
1.22633713,
1.0151516,
0.81512108
],
[
-0.43559472,
0.35368323,
0.66631894
],
[
1.52687719,
-0.44878222,
-0.52034252
],
[
0.37458271,
-0.23423452,
0.514834
],
[
0.22108856,
0.13463082,
-1.16325825
],
[
-0.68098377,
1.26790358,
1.0787139
],
[
-0.12540246,
0.65587338,
-0.65988885
],
[
-0.23347129,
-0.32995079,
0.87427588
],
[
1.19033469,
-0.55563955,
-0.10825449
],
[
0.25558159,
0.59953033,
-0.18408046
],
[
-0.22673684,
1.01023388,
-0.80654661
],
[
-0.70426156,
0.20319558,
0.64641717
],
[
-0.659848,
-0.12541422,
0.30325039
],
[
-0.25308155,
0.26174943,
-0.62107694
],
[
0.85555922,
-0.43969726,
1.29142027
],
[
-0.37066634,
-0.53802394,
1.07835549
],
[
0.01254547,
0.22393631,
0.03706254
],
[
-0.1748722,
0.57463171,
-0.02498846
],
[
1.04952206,
0.26186181,
0.59331837
],
[
0.1774453,
-0.0369728,
1.43777603
],
[
-0.12558287,
0.47624606,
0.16883794
],
[
0.13816013,
0.29971222,
-0.58849566
],
[
-0.48324901,
0.24718892,
-0.33122397
],
[
-0.8845494,
1.08282599,
0.09351946
],
[
0.21983683,
-0.91506806,
-0.13399079
],
[
0.57116243,
0.7534006,
-0.5229007
],
[
0.51455425,
0.52273809,
-0.78018247
],
[
0.75025995,
0.41837021,
0.11927952
],
[
0.31257966,
-0.93469042,
-1.24492458
],
[
-0.12156413,
-0.53006907,
0.36411633
],
[
-0.11993814,
0.23729481,
-1.00502095
],
[
-0.05655668,
0.08077477,
-0.43242357
],
[
-0.01352775,
0.57392881,
0.21776195
],
[
-0.500681,
-0.15353139,
-0.31121477
],
[
0.40746805,
0.07549625,
0.45153608
],
[
0.68238292,
-0.17084089,
-1.12793092
],
[
0.36344557,
-0.57961496,
-0.35600686
],
[
0.59722826,
-0.55858629,
-0.24066905
],
[
-0.36092956,
-0.48617187,
0.3444939
],
[
-0.23514449,
0.28133469,
-0.02397378
],
[
-0.20562981,
0.38734807,
-0.87014253
],
[
0.02981418,
0.1805957,
0.46541951
],
[
-0.25404406,
0.45900485,
0.83083413
],
[
-0.3997745,
-0.44257004,
0.7445106
],
[
-1.72554568,
0.11498269,
-0.64604398
],
[
0.34919863,
-0.41593418,
0.3118841
],
[
0.37994709,
-0.16150287,
-0.0140475
],
[
-0.29259865,
-0.0239418,
-0.23442384
],
[
-0.74739802,
-0.01405398,
-0.26699522
],
[
-0.10939293,
0.15706521,
0.25414701
],
[
-0.00662603,
1.0097388,
0.40388851
],
[
-0.80887187,
0.50373044,
-0.29306339
],
[
0.27061893,
-0.82527982,
-0.70770743
],
[
0.70760228,
-0.04149111,
0.58321832
],
[
0.18697677,
-0.96671249,
0.40081246
],
[
0.17128037,
-0.09183746,
0.07812635
],
[
-0.74088075,
0.11877691,
1.41759386
],
[
0.29288571,
-0.51333174,
-0.15375671
],
[
-0.15854141,
-1.38702011,
-0.44664148
],
[
-0.88312159,
0.34254382,
0.46797867
],
[
-0.08275199,
-0.62074532,
-0.277246
],
[
-0.28577259,
-1.15779741,
-0.77843104
],
[
0.04664494,
-0.0407093,
-0.28933959
],
[
0.66440947,
-0.25985206,
0.54420195
],
[
0.60100348,
0.53447583,
-0.42354531
],
[
-0.71955422,
0.65388636,
0.31162047
],
[
-0.56149708,
0.85720336,
-0.20492257
],
[
0.14000118,
0.02398872,
0.520857
],
[
-0.00332493,
-0.69943116,
1.07588144
],
[
-0.50493505,
-0.17829,
-0.45048904
],
[
1.28595498,
1.10722581,
-0.68933449
],
[
-0.30916875,
0.11187583,
0.04796595
],
[
-0.44284575,
0.05227311,
0.27534924
],
[
-0.42100772,
-0.87700851,
-1.80864549
],
[
-0.54600338,
0.08851627,
-0.40746817
],
[
0.16180652,
0.46254921,
-0.23289174
],
[
0.25738172,
0.16238154,
0.41904993
],
[
0.25251083,
-0.09108878,
-0.05269451
],
[
-0.378177,
0.22287052,
0.38561372
]
] |
[
[
0.045932401050299984,
-0.00301789986648643,
0.0001679378643446
],
[
-0.00301789986648643,
0.035526857040005064,
0.00830006021019078
],
[
0.0001679378643446,
0.00830006021019078,
0.026338196658324375
]
] | true
| null | null | null | null | null | 2.755221
| 0.958396
| null |
CO_5718707361732341191301162
|
5718707361732341191301162890179922565853046246171958329246981365102276482297634211366642186610825737766126426941861761336551959484497787299024433635441567
|
792784966946775750162597663629707837515803919642906280687333461863980094681800537593410093417792952654782092203599648554167768923554635340744563753854378
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30256736,
1.45172144,
8.50414386
],
[
1.05601013,
10.43023973,
6.37186885
],
[
1.81370819,
5.63789646,
4.26350747
],
[
2.3236181,
7.0297598,
1.03908945
],
[
11.26971008,
5.09218302,
10.25970257
],
[
9.27951172,
8.61227695,
4.72905844
],
[
7.69453243,
0.40121555,
8.18224469
],
[
5.88959388,
2.61711567,
6.24852913
],
[
9.71778714,
2.39896754,
11.26623236
],
[
9.69189016,
0.78525289,
5.27044931
],
[
1.30599521,
9.89765237,
9.65360149
],
[
5.89293746,
6.45667802,
4.37016919
],
[
4.60850216,
10.73390207,
6.01881942
],
[
6.08853037,
2.52301061,
10.1685561
],
[
5.20189182,
6.48193238,
9.64294129
],
[
10.85474872,
5.92487614,
7.09505654
],
[
7.30872711,
4.83560981,
1.19810559
],
[
3.88564994,
0.9060429,
3.02714663
],
[
8.48355421,
7.81832783,
8.33368737
],
[
10.15534222,
6.00385025,
2.09646955
],
[
2.50534761,
2.12361402,
5.97648825
],
[
4.07317316,
9.69031909,
0.19396871
],
[
0.85424737,
2.67884813,
3.07392929
],
[
9.24488725,
10.37622972,
11.10705602
],
[
2.94921983,
7.65064379,
6.79852536
],
[
2.3955552,
1.37333964,
0.064953
],
[
2.91585305,
4.14793155,
8.664664
],
[
3.70480629,
4.17044302,
0.68121725
],
[
7.1125616,
8.16044267,
0.45136751
],
[
7.42438291,
11.14243548,
2.26806738
],
[
3.55995186,
8.45125253,
3.74103434
],
[
8.39621233,
3.98956391,
4.68740342
],
[
1.03694612,
5.23510542,
8.3748798
],
[
7.63416553,
7.39451912,
4.90442177
],
[
6.24623014,
0.29080397,
6.71301807
],
[
10.50581226,
10.13253923,
5.38817434
],
[
3.61760908,
8.51298091,
1.68363894
],
[
0.36263356,
4.7639248,
3.09213962
],
[
10.49648328,
2.15513532,
4.1139873
],
[
3.69272615,
6.24684624,
8.1390467
],
[
9.84003356,
7.57762087,
6.60614845
],
[
8.10508988,
9.80128083,
8.00697755
],
[
1.19293523,
6.36338325,
6.03396522
],
[
8.37169756,
8.57686304,
10.33950566
],
[
9.34044986,
1.08022455,
7.23288291
],
[
1.83476858,
8.85785913,
8.01757465
],
[
3.70564807,
6.18543293,
11.18626657
],
[
2.92573956,
0.06743621,
6.86062864
],
[
10.05225883,
4.4280121,
0.44513773
],
[
2.00645796,
3.72268761,
4.8344474
],
[
2.00679694,
4.05732629,
10.61399757
],
[
3.96925829,
2.16892769,
10.51923222
],
[
8.71298114,
0.82643524,
1.17665546
],
[
5.63082738,
3.74491811,
0.76902795
],
[
8.41482746,
9.52808185,
1.42652509
],
[
11.05466862,
9.90523456,
10.87446135
],
[
2.99376966,
5.24806473,
2.21518353
],
[
2.23170927,
8.56490821,
11.00631365
],
[
6.54019619,
4.37082846,
5.38696355
],
[
10.2179952,
7.50240205,
3.42046526
],
[
8.54516375,
10.74285184,
3.93260855
],
[
1.01020419,
0.89046602,
10.09573258
],
[
3.00179687,
10.90583333,
10.21412639
],
[
9.97478271,
6.31188624,
8.99023021
],
[
9.76264865,
4.66539837,
6.02212935
],
[
8.46190843,
6.71084801,
1.35278546
],
[
6.02761183,
9.90737018,
1.01885034
],
[
6.31064011,
5.19150795,
2.87309
],
[
5.49673693,
7.99189984,
3.3743737
],
[
2.18925959,
9.07954095,
5.36207604
],
[
9.39534097,
0.72414582,
9.82868135
],
[
6.52140182,
6.26388577,
11.23045477
],
[
4.55931695,
8.8002785,
6.47409902
],
[
0.21102547,
10.75496348,
8.09542747
],
[
4.7527832,
4.40234421,
9.64482369
],
[
2.09601104,
1.38214372,
4.0316098
],
[
1.77935462,
2.52837186,
7.90982654
],
[
0.34902665,
6.45031671,
0.51269255
],
[
3.26503696,
0.0327884,
1.38773894
],
[
5.86031922,
0.98480039,
2.71670435
],
[
4.40536886,
1.60355918,
5.08292848
],
[
6.85099841,
6.79099892,
8.46771505
],
[
6.77380643,
0.62255804,
9.95721624
],
[
3.79852332,
6.52692249,
4.95234815
],
[
0.47721101,
1.06930049,
6.14337786
],
[
1.86732178,
7.44792289,
3.04642613
],
[
8.90400791,
4.54542715,
2.84633595
],
[
10.49893057,
3.06217908,
9.5809819
],
[
2.97223162,
2.52719427,
1.80289006
],
[
7.86487099,
3.20169457,
11.04434876
],
[
0.22354247,
2.21556409,
1.31568061
],
[
4.23365138,
10.41116632,
4.06382232
],
[
7.89958825,
2.11605098,
5.21059824
],
[
5.22337548,
8.39070492,
10.37726286
],
[
6.56270393,
2.54625896,
8.16163102
],
[
4.05984066,
3.27498464,
6.97609648
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2810"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6386053492431169272163673
|
6386053492431169272163673314209885996957254540216641276424934930985944943405502292021200360039241836833009767877542376499321166898466642848649922332746222
| 2025-04-16T17:50:49
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.5223
|
[
[
-1.29338281,
1.13153026,
-0.41890349
],
[
0.16298294,
0.01451846,
1.23028766
],
[
0.90118645,
-0.61468388,
0.25413602
],
[
-0.83763308,
-1.57181769,
-1.30203905
],
[
0.83995617,
-0.0076553,
1.35663494
],
[
-0.68041747,
0.49840197,
0.77872176
],
[
0.320769,
-0.32730221,
-0.01786649
],
[
0.28269087,
-0.1658212,
0.29367284
],
[
-0.41418903,
0.5729837,
0.08853727
],
[
-0.34078362,
0.41631489,
-0.4863808
],
[
0.51408739,
0.09177552,
1.20551735
],
[
-0.58871421,
0.14908244,
-0.4878862
],
[
-0.32507613,
-0.34677133,
0.53645864
],
[
0.62358485,
-0.06754489,
-0.98861813
],
[
-0.2959386,
1.30543059,
0.16341505
],
[
0.8979447,
-0.02267854,
0.63013578
],
[
-0.80920823,
-0.29908939,
-0.21988798
],
[
0.073469,
-0.90211974,
0.32697555
],
[
-1.43304627,
0.56278229,
0.66860403
],
[
0.76565119,
-0.05431217,
-1.14280432
],
[
-0.60443911,
0.64153296,
-0.28079612
],
[
-0.10231889,
0.16914307,
0.00658339
],
[
0.1268456,
-0.21630733,
1.40438674
],
[
0.07859407,
-0.16673232,
-0.13204208
],
[
0.24511896,
0.08670404,
0.14199731
],
[
-1.14305364,
-1.56808217,
0.84595866
],
[
0.23563071,
-0.39155208,
-0.84608028
],
[
-0.32576108,
0.22891444,
0.18219769
],
[
-1.21997838,
1.24809515,
-0.19571936
],
[
-0.1733365,
0.62910173,
-0.15475902
],
[
0.04516248,
0.60499168,
0.62837369
],
[
-0.53649943,
-1.55305963,
-0.17382943
],
[
-0.21132438,
0.15000439,
-0.5536168
],
[
0.19887511,
0.04448292,
-0.16557151
],
[
-0.88392611,
-0.048051,
-0.91377133
],
[
-0.69892061,
0.35117488,
-0.46375877
],
[
0.34819633,
0.03122245,
0.48644054
],
[
0.11107018,
-0.20327587,
0.3391562
],
[
0.42167801,
-0.83576051,
-0.06809817
],
[
0.32909317,
0.74792857,
-0.38552613
],
[
0.2388616,
-0.49073655,
-0.22366558
],
[
-0.11112988,
0.956699,
0.17886684
],
[
0.52827294,
0.16665541,
-0.29901975
],
[
0.09706547,
0.28321058,
0.1339467
],
[
0.62022053,
-0.11668239,
-0.24690975
],
[
0.31188273,
0.34731418,
0.0492151
],
[
-0.04825077,
0.01377728,
-0.402133
],
[
-0.3645947,
-0.49793056,
-0.16677468
],
[
-0.15442229,
0.76642817,
0.16420746
],
[
-0.61171021,
0.00479813,
-0.29384993
],
[
-0.70153272,
-0.84341274,
0.88825777
],
[
0.25453501,
-0.41604345,
0.07571309
],
[
-0.52841242,
-0.48044445,
-0.47416942
],
[
0.23831194,
-0.53320121,
0.0946299
],
[
0.06394354,
0.1912359,
0.2190065
],
[
0.20040767,
0.05828738,
-0.9463758
],
[
-0.50548087,
-0.19480321,
0.72574142
],
[
0.16356983,
0.39769905,
-0.05590284
],
[
0.11833357,
-0.27543164,
0.01366826
],
[
0.00617815,
-0.24992658,
-0.34891832
],
[
0.25704049,
-0.20366612,
0.19853616
],
[
0.58704678,
0.41604734,
0.64426507
],
[
-0.29189008,
0.51562394,
0.03374329
],
[
-0.52220507,
0.02407728,
-0.1467926
],
[
0.31930346,
0.38963422,
0.44939738
],
[
0.86829576,
-0.6945878,
0.05801273
],
[
1.35345691,
-0.15428465,
-0.15849794
],
[
0.10543922,
-0.30834396,
0.4855665
],
[
-0.25484692,
0.70814373,
0.01763205
],
[
-0.55768613,
-0.30700546,
0.00151697
],
[
0.2099134,
-0.43134944,
-0.90754884
],
[
0.57946107,
-0.5557386,
-0.15500934
],
[
0.36214371,
0.75938532,
-0.26581948
],
[
-0.29409913,
-0.67372224,
-1.1482125
],
[
0.34273967,
0.43391247,
-0.18692521
],
[
-0.61613111,
0.83048431,
0.02339766
],
[
-0.18959648,
0.06591444,
0.50357056
],
[
0.20434096,
0.01944926,
0.08128831
],
[
0.68028543,
-0.19730308,
-1.12030494
],
[
-0.55753134,
0.08125042,
-0.27468463
],
[
0.67135371,
-0.14306434,
0.36782117
],
[
-0.26175324,
-0.20785822,
-0.21741729
],
[
0.83833386,
-0.19865632,
0.8630183
],
[
-0.32119408,
0.60389907,
-0.0573708
],
[
0.40819774,
-0.23053072,
-0.24291322
],
[
0.18025927,
0.32279016,
1.01276698
],
[
0.42190037,
0.23665155,
-0.07313796
],
[
-0.28870106,
-0.65441788,
0.3095679
],
[
-0.2735445,
1.57459546,
-1.76040488
],
[
-0.2097857,
-0.13907822,
-0.03326708
],
[
0.48028505,
-0.08006591,
-0.11622471
],
[
0.46697435,
-1.52545551,
0.4311127
],
[
0.30114158,
0.75194049,
0.2205664
],
[
0.6331691,
-0.56099369,
-0.16377315
],
[
-0.46695212,
-0.01122041,
0.20653214
],
[
0.47299565,
0.1408834,
-0.12945049
]
] |
[
[
0.015309167960366733,
-0.007972305358957339,
-0.00039608194986838247
],
[
-0.007972305358957339,
0.017272791152190055,
0.009344734385478807
],
[
-0.00039608194986838247,
0.009344734385478807,
0.020108615599391973
]
] | true
| null | null | null | null | null | 2.377646
| 0.860333
| null |
CO_5811559316665506914418375
|
5811559316665506914418375330188538000132024182128040589584487428444374363344338842877399688473888487523417431377685299742629724399175376411384987343009784
|
10400126344478905788381157683615103386088009222133982546030508742753140220138048676630315250445248789212624015731561807881137117873658703504916976538409406
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.38907888,
1.61334848,
9.14965286
],
[
1.17558992,
10.43549551,
6.35465439
],
[
1.76649603,
5.71049282,
4.06794559
],
[
2.21148307,
7.10606977,
1.04602381
],
[
10.79259163,
5.36300416,
10.27124806
],
[
9.24565743,
8.58852035,
4.90814069
],
[
7.46955802,
0.11044658,
7.75325882
],
[
5.79046099,
2.69115848,
6.17129864
],
[
9.67201711,
2.49138417,
0.30437156
],
[
9.85544719,
0.60816612,
5.33174751
],
[
1.36295645,
9.89618667,
9.67900461
],
[
5.99219543,
6.45970313,
4.5819935
],
[
4.5339604,
10.16210959,
5.90711696
],
[
6.22613627,
2.91519616,
10.00101753
],
[
5.19404497,
6.38873731,
9.49824219
],
[
10.78934028,
5.86375321,
7.07718984
],
[
7.31910011,
5.07496335,
1.23686738
],
[
4.05033517,
1.04538664,
3.02235842
],
[
8.39137279,
7.76796855,
8.12262576
],
[
10.0190186,
6.11442236,
2.24582861
],
[
2.52700586,
2.08863312,
5.8738398
],
[
4.1682656,
9.55337065,
0.20153266
],
[
0.52212701,
2.79197801,
3.34533368
],
[
9.14711515,
10.62724612,
10.8274487
],
[
2.70557375,
7.479947,
6.88482652
],
[
3.25795961,
1.24930519,
11.14208925
],
[
2.79918575,
4.1769983,
8.6270389
],
[
3.72140555,
4.25865944,
0.7475145
],
[
7.19107097,
8.14704989,
0.23675896
],
[
7.52131209,
10.90317598,
2.31251321
],
[
3.45265636,
8.48352748,
3.65862398
],
[
8.45620105,
3.89300271,
4.81528834
],
[
0.88941191,
5.30561737,
8.75067195
],
[
7.69641212,
7.30564208,
5.01601139
],
[
5.83062991,
0.15597257,
6.65524925
],
[
10.73637689,
9.98302575,
5.56747752
],
[
3.74527454,
8.23994745,
1.70692038
],
[
0.08328081,
4.88980132,
3.14238516
],
[
10.04237413,
2.50245076,
4.30509383
],
[
3.45417203,
6.06387942,
8.18808734
],
[
9.86922619,
7.58667851,
6.65562347
],
[
8.00124888,
9.45654887,
7.13941468
],
[
1.04822005,
6.33418847,
5.95647811
],
[
8.36342449,
8.56224339,
9.97050716
],
[
9.15760666,
0.88213608,
7.09409455
],
[
1.40533135,
8.73899367,
7.8740068
],
[
3.48738087,
6.03291429,
11.11013312
],
[
3.01776644,
0.15864952,
6.47817267
],
[
9.56662056,
4.70264699,
0.57534316
],
[
1.89994353,
3.80163996,
4.80344023
],
[
2.82142963,
3.29867337,
10.42125562
],
[
5.05825849,
1.52639021,
10.51220575
],
[
8.78781373,
0.79307289,
1.24212418
],
[
5.62437509,
4.05454727,
0.79771177
],
[
8.4891807,
9.54696413,
1.05359512
],
[
10.95185771,
9.8268838,
10.65413795
],
[
2.75475295,
5.27836051,
2.15766249
],
[
2.19339363,
8.54503844,
10.98881436
],
[
6.46366926,
4.56555466,
5.45468674
],
[
10.18795558,
7.56722249,
3.59409346
],
[
8.58153013,
10.5179751,
4.06341253
],
[
1.36195888,
0.71572933,
10.50288753
],
[
3.36713513,
10.65829567,
10.03808046
],
[
9.74179774,
6.23381793,
8.85437666
],
[
9.65738126,
4.58763766,
6.16918783
],
[
8.25655975,
6.96205486,
1.46454389
],
[
5.95791742,
9.70397959,
1.23137176
],
[
6.07940839,
6.02703901,
2.70766972
],
[
5.243002,
8.4201613,
4.58837861
],
[
2.44122043,
9.06180114,
5.40553167
],
[
9.97401253,
1.11417967,
10.23681529
],
[
6.57338871,
6.22473911,
11.03187459
],
[
4.27009119,
8.60084203,
7.1958031
],
[
0.67154464,
11.20570672,
8.22528747
],
[
4.93692999,
4.33100157,
9.4551729
],
[
2.03856546,
1.4018491,
3.78738342
],
[
1.55088085,
2.66615212,
7.79160142
],
[
0.16594756,
6.44885803,
0.59730108
],
[
3.40172199,
11.20948547,
1.36758865
],
[
6.08371328,
0.76935107,
2.84015511
],
[
4.34952777,
2.10375207,
4.82748278
],
[
6.72033401,
6.75522722,
8.26351824
],
[
7.51163224,
11.16141668,
9.63897912
],
[
3.58981599,
6.49596313,
4.84507871
],
[
0.44312288,
1.01392108,
5.81678044
],
[
1.66062715,
7.48469227,
2.97398509
],
[
8.50703698,
4.73430742,
3.00914103
],
[
10.95482084,
3.40647938,
10.06258027
],
[
3.45745749,
2.35503222,
1.63873177
],
[
7.79983223,
3.22825987,
11.17923885
],
[
11.16371148,
2.45313175,
1.59796442
],
[
3.83876973,
10.57685931,
3.95369387
],
[
7.49232147,
2.14470715,
5.19190324
],
[
5.23497173,
8.28810122,
10.39881337
],
[
6.72448074,
2.32101797,
8.05775909
],
[
3.87487724,
3.21940345,
7.10210998
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4700"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6389249102394929185264419
|
6389249102394929185264419579926649370625680186648135068977296363759294594463852395481214713789176277814561843258256744100612090568305173111211745959025255
| 2025-04-16T19:49:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.336672
|
[
[
0.06322736,
-0.88795447,
-0.7105825
],
[
-1.11413795,
0.21065351,
0.09482654
],
[
-0.60015705,
-0.08813637,
0.40374128
],
[
-1.33271009,
-0.36678328,
0.02624738
],
[
-1.08349446,
0.15890022,
-0.39948763
],
[
0.5944946,
0.31379629,
-0.83093195
],
[
0.81951497,
-0.87950927,
-1.38881651
],
[
-0.06235285,
0.15684482,
0.20181242
],
[
-0.4373262,
0.4788506,
0.75824739
],
[
0.22419223,
0.75713692,
0.38662099
],
[
0.14393024,
0.83930853,
-0.29208286
],
[
-0.4634867,
-0.85026612,
-0.69897232
],
[
0.07792656,
0.65080398,
0.67402518
],
[
-0.47048636,
-0.08310702,
-0.04459381
],
[
0.89852825,
0.55843165,
0.35554617
],
[
-1.21404951,
-1.28184593,
-0.52516927
],
[
1.37637423,
0.12481307,
-0.2086463
],
[
0.79870086,
-0.2606634,
-0.55727857
],
[
2.18196648,
0.6832797,
-1.43419393
],
[
-1.66100212,
0.18825139,
-0.40387135
],
[
-0.19317276,
-0.317069,
0.17054206
],
[
1.08935962,
0.42858864,
-0.76487814
],
[
-0.63271089,
-0.87856859,
0.36835622
],
[
0.533035,
0.31142822,
0.2743028
],
[
-0.68771213,
0.46618318,
0.40426112
],
[
0.55188861,
-0.04379601,
0.28458692
],
[
0.35172365,
0.40779115,
-0.30878586
],
[
0.17197307,
-1.43063012,
-0.56547283
],
[
0.51288967,
-0.40649335,
0.14902108
],
[
0.48430503,
-1.31273219,
-0.36816412
],
[
0.28313823,
-0.81552416,
-0.18148629
],
[
0.3686274,
-0.07352732,
-0.32858546
],
[
0.79429882,
0.18715372,
0.62355495
],
[
-0.01899218,
-0.22100336,
0.20538034
],
[
0.697322,
-0.67408004,
-0.1118616
],
[
-0.1580872,
-0.70444282,
-0.46401814
],
[
-0.51067352,
-0.63346428,
1.09429548
],
[
0.0375956,
1.11471851,
-0.33568378
],
[
0.38631176,
0.13827788,
0.0703822
],
[
-0.74828713,
-0.18583907,
-0.34250971
],
[
0.5605266,
-0.40667893,
1.45801341
],
[
-0.41161925,
0.2378836,
0.24343991
],
[
0.57287277,
0.31253377,
-0.55589331
],
[
0.18387628,
0.665543,
0.25281544
],
[
0.54899044,
-0.10485455,
-0.02017679
],
[
0.49158247,
-0.53012059,
-0.15824895
],
[
-0.56902291,
0.47896825,
0.45904545
],
[
0.48654056,
0.02539895,
-0.08260562
],
[
0.85156483,
0.25558671,
0.00972398
],
[
-0.17262738,
1.33991964,
-0.86719086
],
[
-0.44282244,
0.03119655,
-0.77293472
],
[
-0.77485469,
0.01162594,
0.41458952
],
[
0.18174769,
0.67515333,
0.10222968
],
[
-0.68588764,
0.54376801,
0.25913543
],
[
0.51992615,
-0.2912313,
0.77466531
],
[
-0.25533099,
0.09022296,
-0.19908059
],
[
0.2984699,
0.0663102,
-0.14838398
],
[
-0.97349621,
-0.23490811,
-0.38594728
],
[
0.5889394,
0.12957327,
0.86373195
],
[
-0.03482569,
0.07391904,
-0.22298697
],
[
-0.0023903,
-0.40933378,
-0.3735403
],
[
-0.42438166,
0.50050608,
0.04481957
],
[
0.144211,
-0.43326776,
-0.55260162
],
[
0.30409278,
0.18604987,
-0.4740792
],
[
0.21431904,
-0.12573393,
0.22803937
],
[
0.75243327,
-0.06317094,
1.27380063
],
[
-0.70680899,
0.66337025,
0.034419
],
[
-0.67467164,
0.69398755,
-0.10987791
],
[
-0.64348212,
0.78051748,
-0.44490366
],
[
0.95053637,
-0.58932952,
-0.30518738
],
[
0.5261445,
-0.36508844,
-1.1160833
],
[
-1.44207838,
-0.08938717,
-0.37211008
],
[
-0.27826828,
-0.47551935,
-0.35285933
],
[
-0.82787704,
0.97218647,
0.34692421
],
[
-0.28806243,
-0.96896907,
-0.06064548
],
[
0.30854135,
-0.65004498,
-0.32172585
],
[
-0.82845279,
-0.92997456,
1.14866467
],
[
1.13525781,
-0.38416579,
0.55119253
],
[
0.04785554,
0.14360782,
0.52678884
],
[
-1.29316857,
0.31813325,
0.43701789
],
[
-0.21269467,
-0.094316,
-0.41476855
],
[
-1.32423055,
-0.7963855,
-0.38726584
],
[
-0.35508725,
0.60154847,
1.06394259
],
[
-0.90540894,
-0.33284347,
0.58183912
],
[
0.07059346,
0.39606771,
0.73573303
],
[
0.54785868,
-0.22813007,
-0.34515519
],
[
-0.06587544,
0.29538416,
0.1189691
],
[
0.56280328,
0.14113589,
-0.18846338
],
[
0.57290038,
0.70905568,
0.83633655
],
[
0.08967277,
-0.23830537,
0.13946315
],
[
0.30966919,
0.01029251,
0.29039075
],
[
-0.33854431,
-0.15268133,
-0.64867681
],
[
-0.36397436,
0.86462741,
0.54572382
],
[
0.30188547,
0.44228051,
0.39063499
],
[
0.63777818,
0.2710425,
0.00188202
],
[
0.4860855,
0.24587226,
0.72155712
]
] |
[
[
0.043740614630244395,
-0.0036844012847051027,
0.0015073725509701312
],
[
-0.0036844012847051027,
0.02674745751726301,
0.006109496732708783
],
[
0.0015073725509701312,
0.006109496732708783,
0.029967899909827473
]
] | true
| null | null | null | null | null | 2.69903
| 0.948346
| null |
CO_1306297262715391501931610
|
13062972627153915019316101284408711153330168985128807596460960289091711615522444448506085527230244841210103668433652647313530620163436932417899069995058246
|
1721592440756578065745224955216019661899667414386505585038064799846397053207857557936276466176975303760477407325208312872417287945532773801397343996345409
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19131253,
1.47318426,
8.41767582
],
[
1.06349772,
10.3310665,
6.44208635
],
[
2.03608689,
5.63571642,
4.14514969
],
[
2.43455378,
7.10427664,
1.08918578
],
[
11.2681909,
5.06671294,
10.27206685
],
[
9.23748577,
8.55820587,
4.8223931
],
[
7.48377106,
0.56815886,
8.2454876
],
[
5.83005731,
2.63991073,
6.18243445
],
[
9.63913841,
2.32239859,
11.30446619
],
[
9.64039101,
0.682017,
5.3075877
],
[
1.36644674,
9.8317375,
9.76919248
],
[
6.07186925,
6.45979818,
4.50941062
],
[
4.50070873,
10.71682447,
6.03251028
],
[
6.05252404,
2.69556171,
10.10508852
],
[
5.19663786,
6.41197297,
9.61456926
],
[
10.91091747,
6.15554501,
7.12973652
],
[
7.27123185,
4.8210928,
1.21142064
],
[
3.86307287,
1.04559725,
2.99894137
],
[
8.27460138,
7.98237226,
8.393965
],
[
10.29200844,
5.93586127,
2.06708692
],
[
2.45822257,
2.14544482,
5.91966931
],
[
4.19700663,
9.64009225,
0.2249973
],
[
0.6767235,
2.72592026,
2.99981805
],
[
9.29892944,
10.29871644,
11.06680745
],
[
2.98319398,
7.59319821,
6.81549239
],
[
2.61080296,
1.23294985,
11.11723222
],
[
2.82770778,
4.1746012,
8.60039214
],
[
3.65871609,
4.25285611,
0.68728955
],
[
7.13729152,
8.05357237,
0.4771888
],
[
7.39020279,
11.06107741,
2.31974804
],
[
3.55196317,
8.59341041,
3.77871903
],
[
8.66379106,
3.78265662,
4.73880457
],
[
0.92713796,
5.16146934,
8.38811442
],
[
7.6397587,
7.45995748,
5.03711947
],
[
5.8799462,
0.56836359,
6.85354812
],
[
10.58145072,
10.15684962,
5.49376768
],
[
3.75763587,
8.49689385,
1.76845332
],
[
0.33002722,
4.70585212,
3.11146376
],
[
10.28817713,
2.25898607,
4.13957668
],
[
3.65718252,
6.26005559,
8.19392013
],
[
9.67511223,
7.77636601,
6.63809926
],
[
7.95978283,
9.90303799,
7.91985795
],
[
1.28517715,
6.40896804,
6.01480763
],
[
8.33145862,
8.59564517,
10.27488451
],
[
9.32223863,
1.1740159,
7.32421586
],
[
1.71956506,
8.73956242,
7.96570343
],
[
3.84521817,
6.12304404,
11.29543122
],
[
2.80123153,
0.13819005,
6.68342845
],
[
9.90665359,
4.4779463,
0.38382582
],
[
1.98285341,
3.71801473,
4.83460137
],
[
2.10783297,
4.10378187,
10.59854656
],
[
4.07872408,
2.14610284,
10.22093806
],
[
8.69432159,
0.56787472,
1.05764759
],
[
5.56495103,
3.62620753,
0.74854424
],
[
8.46573204,
9.42439776,
1.3119405
],
[
11.15312605,
9.70298304,
11.01908749
],
[
2.90616572,
5.23969185,
2.26030392
],
[
2.50911401,
8.51420813,
10.97422926
],
[
6.6074117,
4.27414467,
5.15367155
],
[
10.13647682,
7.34269538,
3.56379178
],
[
8.40862917,
10.62923684,
4.14477955
],
[
1.0260872,
0.77545124,
10.01154688
],
[
3.1506631,
10.80080216,
10.19569661
],
[
10.03224755,
6.30584714,
9.04823604
],
[
9.79089775,
4.87163223,
6.02570983
],
[
8.45794716,
6.63248898,
1.23769795
],
[
6.09638595,
9.71289764,
1.23025614
],
[
6.31742662,
5.55027518,
2.79375244
],
[
5.48283863,
8.18303368,
3.85274349
],
[
2.19442315,
9.06266864,
5.34357058
],
[
9.3972321,
0.74785722,
9.97033586
],
[
6.75762319,
6.07762024,
11.0341175
],
[
4.51524817,
8.93805774,
6.82944654
],
[
0.24168131,
10.64310047,
8.22287914
],
[
4.87945415,
4.43472463,
9.51311483
],
[
1.98415937,
1.40370998,
3.89145996
],
[
1.64819456,
2.75596431,
7.71499372
],
[
0.34155062,
6.46108828,
0.50058897
],
[
3.41193195,
11.29707627,
1.28843723
],
[
5.92666508,
0.97789775,
2.53373357
],
[
4.41935542,
1.7039739,
4.97433099
],
[
6.72034036,
6.97645483,
8.36742042
],
[
6.55484972,
0.68054813,
9.89512656
],
[
3.83467127,
6.64241253,
4.90727421
],
[
0.40372663,
1.01294537,
6.15760517
],
[
1.82034199,
7.43747647,
3.09626811
],
[
8.81040837,
4.42807339,
2.84040323
],
[
10.63725363,
3.06618317,
9.64146256
],
[
2.72370817,
2.4344483,
1.51341028
],
[
7.78133119,
3.16911735,
11.11086218
],
[
11.15722995,
2.1475077,
1.31416857
],
[
4.1015069,
10.57750713,
4.06317517
],
[
7.90549989,
1.91737381,
5.16815072
],
[
5.33702312,
8.26632129,
10.52029935
],
[
6.59469711,
2.61561779,
8.09719964
],
[
3.96200761,
3.32267673,
6.87600239
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2122"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6400989573057231716832133
|
6400989573057231716832133247998846319848078825680638141319212589912804311717389661717529968413608408906922550053465058796172785258213845554862752608185899
| 2025-04-16T15:44:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.449771
|
[
[
-1.06641936,
0.56741837,
-1.84607275
],
[
-0.55623655,
-1.47418541,
0.90856546
],
[
0.76476759,
1.19361046,
-2.51249766
],
[
-0.27952827,
0.21777211,
0.94979358
],
[
0.47353968,
-0.44960421,
-0.32310617
],
[
-1.29670367,
0.19254529,
1.15571364
],
[
-0.02731641,
-0.21169768,
0.04588638
],
[
0.07120343,
-0.48728128,
1.08822227
],
[
1.01550497,
-0.20114267,
-0.06341306
],
[
0.00688978,
-0.32037528,
-0.38015051
],
[
-0.29112151,
0.9698421,
0.52108369
],
[
0.7586643,
1.86033861,
1.61074463
],
[
0.36641886,
-0.11746988,
-0.02042976
],
[
-0.28082414,
1.89750439,
0.06627841
],
[
-0.08569167,
-0.52881288,
0.04896209
],
[
-0.18394261,
1.00471223,
0.66373073
],
[
0.2886099,
-0.00753777,
-0.19039613
],
[
0.45401511,
0.3407508,
-0.14377871
],
[
0.48502148,
0.96215948,
0.65551176
],
[
0.8058093,
-0.30721675,
-0.40528738
],
[
-0.77529411,
-0.63121461,
0.49287326
],
[
-0.06642075,
-0.35015676,
-0.34094283
],
[
-0.47137025,
0.21675228,
-1.37358469
],
[
1.14449474,
0.49741844,
0.17911628
],
[
0.81043923,
-0.70246711,
-0.76992473
],
[
-0.38804755,
-0.42628356,
-0.67670811
],
[
-0.69365685,
1.16100116,
0.45076039
],
[
-0.53691513,
-0.03493915,
-0.40072816
],
[
0.19913043,
-0.04827054,
-0.09618532
],
[
0.21799229,
-0.09011666,
-0.01267632
],
[
-0.84190216,
0.51893035,
-0.24961164
],
[
0.03458854,
1.43944954,
-0.13189056
],
[
1.15491083,
-0.01338145,
-1.80040303
],
[
0.29948583,
-0.28684151,
-0.20577993
],
[
-0.26512423,
-0.71826963,
0.41965714
],
[
0.01070713,
-0.03773229,
-0.22908841
],
[
-0.40251466,
0.47225156,
-1.49325668
],
[
-0.06283206,
-0.17986849,
0.07037415
],
[
-0.22346203,
-0.20010627,
0.46458034
],
[
-0.10602232,
0.30303799,
0.29672354
],
[
1.15435869,
-0.78683781,
-1.02955369
],
[
-0.54507033,
1.07342225,
0.00107874
],
[
-0.44949129,
-0.70474582,
0.59698733
],
[
-1.00165733,
-0.64571204,
0.36145678
],
[
-0.45980689,
0.08756298,
0.09470975
],
[
-0.83177432,
1.33867026,
1.69266632
],
[
-0.28486315,
0.30403976,
0.16582442
],
[
-0.37036084,
0.02776224,
-0.12812982
],
[
-0.35975446,
0.51830665,
0.18137252
],
[
0.18474592,
-1.21788132,
0.27401396
],
[
1.34112619,
-0.2297299,
0.34080878
],
[
-0.51313037,
-0.09012871,
0.24008727
],
[
-0.26098862,
-0.6730794,
0.3372553
],
[
-0.35947591,
-0.23396463,
0.82032404
],
[
-0.42161023,
0.01546261,
0.11365139
],
[
0.29576257,
-0.03478907,
-0.23850995
],
[
-0.2342282,
0.13929047,
-0.54871388
],
[
0.92037209,
-1.0643336,
0.501602
],
[
0.41614063,
0.57861174,
-0.45008717
],
[
-0.07752792,
-1.01170854,
-0.75479955
],
[
-0.39385634,
-0.31893848,
0.48776957
],
[
0.84602007,
-0.68366188,
1.12357112
],
[
-0.0178898,
-0.31513632,
-0.42350908
],
[
-0.94926854,
0.44894612,
-0.35696884
],
[
0.5131275,
-0.18333155,
0.10286458
],
[
0.55514839,
-0.27807594,
0.30638082
],
[
0.58639432,
0.1199305,
0.51552444
],
[
0.07051268,
-0.50046351,
-1.42707556
],
[
0.6437996,
-1.09180329,
0.41878684
],
[
-0.40126898,
0.25256368,
0.63565455
],
[
0.46975789,
0.51131059,
-0.67618731
],
[
-0.58650657,
0.22256573,
-1.00763149
],
[
-0.27035481,
0.63774041,
0.0927232
],
[
0.63738626,
0.64289667,
-0.73767244
],
[
-0.50215387,
0.33038059,
-0.3949583
],
[
-0.43918332,
0.9170708,
-0.27498383
],
[
0.8230227,
0.22142974,
-0.61358596
],
[
-0.68050641,
0.41099243,
0.6554363
],
[
-0.37981021,
0.87382411,
1.21356414
],
[
0.52971253,
-0.01585212,
-0.49036478
],
[
-0.09332139,
-0.12852279,
-0.88091276
],
[
-0.59640518,
-0.34412077,
0.13210242
],
[
0.06775254,
-1.48097466,
-0.50556368
],
[
-0.12499633,
-0.15859361,
0.38492617
],
[
0.4851821,
-0.02663464,
-0.43950302
],
[
0.32757678,
-0.17266953,
-0.37001145
],
[
0.48574562,
-0.26243015,
0.55089417
],
[
-1.00251513,
-1.35431015,
1.34452547
],
[
0.06381316,
-0.2883646,
0.35140737
],
[
-0.54294555,
0.49579017,
-0.12430153
],
[
0.24758772,
-0.13960509,
0.84952735
],
[
0.15130148,
-0.09565753,
0.28026815
],
[
-0.05684478,
-0.89367764,
0.25081513
],
[
0.02915426,
-0.64505137,
0.03586607
],
[
0.11164915,
-0.18939499,
0.09543295
],
[
0.88711686,
0.09447993,
-0.15746721
]
] |
[
[
0.046523723759482286,
-0.00293947785709694,
0.0016442775508012208
],
[
-0.00293947785709694,
0.03694374361201514,
0.0063374160864549806
],
[
0.0016442775508012208,
0.0063374160864549806,
0.03265033586863834
]
] | true
| null | null | null | null | null | 2.884826
| 0.983749
| null |
CO_3205860802984139668351487
|
320586080298413966835148769478640994122718862758615280972940127695964666766889199892241818640465557037732963333748533885877068697621892929637400418637998
|
327396615348993759643284264111681124089108551666712275333718253685789420435311638984124986410096504469500894012351105742072874048370668448923624174749895
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2461249,
1.43191036,
8.51446236
],
[
1.102348,
10.46955837,
6.33474622
],
[
1.809912,
5.63333212,
4.26864168
],
[
2.32614538,
7.01926411,
1.00524864
],
[
11.27881337,
5.05406622,
10.25913949
],
[
9.31788423,
8.58041553,
4.72735198
],
[
7.679129,
0.40468443,
8.19112581
],
[
5.88163974,
2.62758248,
6.25729344
],
[
9.69887188,
2.40177172,
11.30739409
],
[
9.72824341,
0.79969875,
5.25754881
],
[
1.34212367,
9.89783229,
9.67526665
],
[
5.89445709,
6.43689697,
4.3171419
],
[
4.59704696,
10.72372983,
5.96242748
],
[
6.06523682,
2.53672548,
10.17548424
],
[
5.19420132,
6.46620855,
9.62461449
],
[
10.88281214,
5.91239845,
7.10228649
],
[
7.27383323,
4.84845288,
1.23059444
],
[
3.87821255,
0.9061358,
3.04518736
],
[
8.47244876,
7.81198181,
8.36733964
],
[
10.15635633,
5.98620221,
2.08216486
],
[
2.49768646,
2.14700569,
6.03706963
],
[
4.08614017,
9.68785095,
0.19518007
],
[
0.86671508,
2.67089501,
3.11461167
],
[
9.2607442,
10.3963101,
11.05264675
],
[
2.95751838,
7.6250671,
6.78906066
],
[
2.40869974,
1.37000366,
0.05113434
],
[
2.91406763,
4.09143957,
8.68850625
],
[
3.6993681,
4.19292414,
0.66042866
],
[
7.1057343,
8.22041825,
0.44993942
],
[
7.43358387,
11.1749914,
2.25254907
],
[
3.53003403,
8.41270249,
3.74438075
],
[
8.40607923,
3.97872538,
4.72391267
],
[
0.98845338,
5.25478848,
8.52321093
],
[
7.59198414,
7.52357766,
4.82127408
],
[
6.25563457,
0.45468627,
6.6220403
],
[
10.61346033,
10.19467185,
5.40188978
],
[
3.58719127,
8.49155809,
1.75475091
],
[
0.3029275,
4.79567813,
3.11599682
],
[
10.5100486,
2.17028894,
4.00105762
],
[
3.67969615,
6.20194405,
8.1032239
],
[
9.64977595,
7.68709946,
6.71283747
],
[
8.10009649,
9.7548154,
7.97495242
],
[
1.2019156,
6.55709161,
5.96644166
],
[
8.4706656,
8.67887908,
10.29174764
],
[
9.35502137,
1.07727253,
7.24020531
],
[
1.89345045,
8.82891462,
7.80123449
],
[
3.66930729,
6.08779962,
11.14008245
],
[
2.94458173,
0.12646351,
6.7642725
],
[
10.05091254,
4.40219092,
0.4613093
],
[
1.92929771,
3.73114013,
4.83347884
],
[
1.89920133,
3.95509341,
10.59219748
],
[
4.03055853,
2.19678864,
10.58593156
],
[
8.7502446,
0.8500449,
1.07702452
],
[
5.63729384,
3.75375289,
0.67734651
],
[
8.46782302,
9.53878646,
1.39712955
],
[
11.07154195,
9.84512959,
10.95418151
],
[
3.04548374,
5.23682604,
2.24739832
],
[
2.19868714,
8.58259738,
10.90618126
],
[
6.55618377,
4.3810817,
5.54405073
],
[
10.28931983,
7.51670731,
3.51935151
],
[
8.58382267,
10.82673471,
3.92143195
],
[
0.89346914,
0.90953342,
10.07713229
],
[
3.02277467,
10.93291719,
10.23465599
],
[
10.10737256,
6.3137401,
8.98221784
],
[
9.68191993,
4.76847746,
6.01887074
],
[
8.41247465,
6.75920604,
1.33334282
],
[
5.99793668,
9.95640539,
1.01344773
],
[
6.31384648,
5.18213003,
2.99259535
],
[
5.43435506,
8.05703457,
3.33698244
],
[
2.2349741,
9.08873363,
5.22942626
],
[
9.42063159,
0.76160642,
9.88843148
],
[
6.46426791,
6.25456189,
0.03670333
],
[
4.62749717,
8.76054645,
6.40454962
],
[
0.11229545,
10.59463605,
8.17533287
],
[
4.87668442,
4.35974849,
9.58863127
],
[
2.04844517,
1.15114845,
4.07607749
],
[
1.62308317,
2.58325074,
7.98981215
],
[
0.47669358,
6.31242712,
0.50992101
],
[
3.38030721,
11.29891857,
1.28570307
],
[
5.85571263,
0.96894842,
2.81727202
],
[
4.405497,
1.6422036,
5.18518595
],
[
6.83208848,
6.84106749,
8.46579582
],
[
6.76178975,
0.74748957,
9.99725216
],
[
3.76141111,
6.56950222,
4.84636994
],
[
0.41698402,
1.11828947,
6.31407432
],
[
1.79657293,
7.33893351,
3.09104066
],
[
8.78104455,
4.58350566,
2.78421058
],
[
10.66289784,
3.26895709,
9.40179225
],
[
2.88838263,
2.51708435,
1.80737554
],
[
7.85053276,
3.16632178,
11.17454796
],
[
0.22761533,
2.15982848,
1.16666337
],
[
4.13702266,
10.45945944,
4.012263
],
[
7.95248604,
2.17870623,
5.15945359
],
[
5.30652657,
8.42441815,
10.41479257
],
[
6.58652068,
2.56642839,
8.13780736
],
[
3.90225204,
3.2671063,
7.06016809
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2787"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6397193373775035837506415
|
6397193373775035837506415774445034906010989191256438991829557560619078671204359289417970997449668261521187535134885696575352565464462229513994090761525796
| 2025-04-16T15:42:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.863378
|
[
[
-0.55813095,
-0.12312877,
-1.47080053
],
[
0.1729351,
-0.37709079,
-2.05025962
],
[
-0.01878253,
0.65697808,
0.64600311
],
[
-1.0314332,
2.29160837,
0.73227777
],
[
0.3620828,
-0.05330705,
0.76304467
],
[
-1.09493087,
-0.033714,
1.69625188
],
[
0.51189435,
-0.72814072,
0.42724177
],
[
0.31202259,
-0.56509428,
-0.63964108
],
[
-0.73129688,
-0.02247456,
-0.84185507
],
[
0.2363962,
-0.00185859,
0.25887678
],
[
0.19554107,
-0.24688412,
0.41270457
],
[
0.78590049,
0.87491759,
-0.6788592
],
[
0.80163905,
-1.24142474,
-0.25651576
],
[
0.16797104,
-0.40133209,
0.66575655
],
[
-0.56211155,
0.45611406,
-1.02359338
],
[
0.20546719,
0.38970041,
-0.04671499
],
[
0.65298693,
-0.55169168,
1.45518417
],
[
-0.48345633,
-0.92760761,
-0.31123858
],
[
0.51891883,
0.41527332,
0.06183572
],
[
0.42307554,
-0.60503204,
-0.76922487
],
[
-1.18733259,
-0.89618149,
-1.3058504
],
[
0.22578002,
-1.15552181,
1.50830325
],
[
-0.78410266,
0.40963341,
0.16219997
],
[
0.97848204,
0.9786492,
-1.1820277
],
[
-1.06211316,
0.44077168,
1.37669184
],
[
0.6030095,
1.605183,
0.01902158
],
[
-0.38765622,
-0.57317188,
1.09479771
],
[
-0.90484178,
-1.03108767,
-1.07608685
],
[
-0.19568856,
-0.75602496,
-0.12746825
],
[
0.05665291,
-0.87196782,
0.79448477
],
[
0.60035624,
0.95666502,
-0.21994137
],
[
0.79392677,
0.06805823,
0.86252668
],
[
-0.19718194,
-0.33620654,
1.0474832
],
[
-0.73199737,
-0.50953733,
-0.7743058
],
[
-0.73382306,
0.01984589,
-0.10499345
],
[
-0.69826782,
-0.48783861,
-0.28677069
],
[
-0.00456939,
0.15065636,
0.54276971
],
[
0.6558018,
0.81531693,
-0.80293691
],
[
0.62172348,
-0.66500395,
-0.35488427
],
[
-0.21114224,
0.13215338,
-0.88315572
],
[
-0.48599232,
0.06455359,
0.31261195
],
[
-0.4761453,
0.13717524,
-0.00935681
],
[
0.29241295,
-0.43309909,
-0.37126492
],
[
-0.53873544,
-0.32294745,
-0.0324389
],
[
0.71297533,
-0.04090529,
-0.26952966
],
[
-0.17172646,
0.31385736,
-0.51439878
],
[
1.68719011,
-0.78987326,
-0.98309577
],
[
-0.2385794,
1.4394446,
0.58819296
],
[
0.15178322,
0.62316166,
-1.02411111
],
[
0.3222832,
-0.9712509,
0.4530398
],
[
-0.11536517,
0.528723,
-0.62483712
],
[
0.20386261,
-0.01830575,
0.24060337
],
[
-0.49556726,
-0.58788732,
0.95120516
],
[
0.0588648,
0.0853731,
0.01963562
],
[
-0.9236927,
0.25020193,
-0.04790322
],
[
-1.11538003,
0.08392003,
0.3430545
],
[
-0.06733432,
-0.89634788,
-0.75706333
],
[
-0.49563726,
0.37748607,
-0.54526975
],
[
-0.1032167,
-0.00468405,
-0.04672156
],
[
0.33817896,
0.12860326,
0.1503887
],
[
-0.05295189,
0.5434738,
-0.47502948
],
[
0.86431183,
0.29763132,
1.11428306
],
[
-0.059292,
-0.66581715,
-0.40459668
],
[
-0.26817456,
-0.66194944,
0.12027626
],
[
-0.27123572,
0.42873747,
-0.28669441
],
[
0.70937549,
-0.63394433,
0.36096063
],
[
1.23703215,
0.51115959,
-0.57689919
],
[
0.30664568,
-0.01634213,
-0.07099439
],
[
-0.15302555,
-0.71893841,
0.504231
],
[
0.45563669,
-0.18774822,
0.30542719
],
[
-0.10510491,
-0.30373465,
0.44189292
],
[
-0.20795811,
0.91898925,
-0.5128344
],
[
-0.05280489,
1.08825543,
-0.33983113
],
[
-0.27178999,
-0.35202214,
0.37421491
],
[
0.57470234,
0.40957574,
0.09925121
],
[
0.44390397,
0.803107,
-0.67488814
],
[
-0.16321414,
0.32639555,
-0.41391944
],
[
-0.1490101,
-0.63400412,
-0.37922473
],
[
-0.37250962,
-0.31603566,
-0.23275864
],
[
0.63475058,
0.37061641,
-0.21645221
],
[
0.43941226,
0.03698895,
0.72202957
],
[
0.40630343,
0.25072178,
-0.22963672
],
[
-0.21225089,
-0.46850642,
-0.15422389
],
[
0.93394023,
-0.46333454,
-0.33785014
],
[
-0.17031088,
0.30221057,
0.56917138
],
[
-1.03928258,
-0.57008693,
0.12942873
],
[
-0.59550598,
-0.0292813,
0.09019498
],
[
-0.1437113,
0.95999691,
0.00501561
],
[
-0.16842847,
0.13410617,
0.90865852
],
[
0.33550841,
0.81535343,
0.38620353
],
[
0.66491599,
-0.32239892,
0.51344944
],
[
-0.17675617,
0.02800501,
0.77929236
],
[
-0.5454631,
0.65031909,
0.01421789
],
[
0.38715126,
-0.66846988,
0.62337315
],
[
-0.24288232,
0.32736055,
-0.02735873
],
[
0.19126903,
0.3681793,
-0.00771153
]
] |
[
[
0.044579137682296655,
0.001251797057804128,
-0.002328009553739208
],
[
0.001251797057804128,
0.03806320863647944,
0.0027244717675510848
],
[
-0.002328009553739208,
0.0027244717675510848,
0.033107102438877385
]
] | true
| null | null | null | null | null | 2.617547
| 0.988184
| null |
CO_2004913316694311634960625
|
2004913316694311634960625530342726284562943276183159562219885620368470656521197345364613131012799279250820720375314373205522877878686825619671305515880544
|
2478753494887882122035794300884598276126335904903759617343617782403753647017155840076030636474322778295430167763133962380739060996077875276377534929294491
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21651987,
1.37972226,
8.61057604
],
[
1.01366752,
10.29811824,
6.57090426
],
[
1.74149205,
5.61305336,
4.04429051
],
[
2.29224532,
7.0570008,
0.98161985
],
[
11.27599492,
5.03392114,
10.1644957
],
[
9.35412758,
8.62642348,
4.6190579
],
[
7.43703564,
0.47027834,
8.16220645
],
[
5.8504172,
2.69613431,
6.28793705
],
[
9.68973641,
2.37852337,
0.13713447
],
[
9.66669607,
0.73680501,
5.43102372
],
[
1.51873993,
9.88983883,
9.67764382
],
[
5.96003253,
6.57547845,
4.54961523
],
[
4.48800864,
10.71753313,
5.88195595
],
[
5.99025026,
2.72697844,
10.09300306
],
[
5.21388846,
6.50091935,
9.70066173
],
[
10.84440518,
5.93861979,
6.99221967
],
[
7.10155052,
4.89705994,
1.24073948
],
[
3.94583977,
1.08631215,
3.04313603
],
[
8.4458489,
7.94554816,
8.24522317
],
[
10.09984555,
5.91920253,
2.03263217
],
[
2.46239694,
2.16150378,
6.12709424
],
[
4.24846171,
9.68433936,
0.06366959
],
[
0.70764705,
2.58385234,
3.21234378
],
[
9.64910162,
10.29056925,
11.25416763
],
[
2.97371964,
7.56614403,
6.65971412
],
[
2.60734858,
1.14090756,
11.25642538
],
[
2.88969595,
4.29692092,
8.58919831
],
[
3.5768824,
4.24901675,
0.76053272
],
[
7.29015424,
8.24927167,
0.38822327
],
[
7.44248584,
11.04698118,
2.24506669
],
[
3.43160232,
8.49339461,
3.67471613
],
[
8.58897614,
3.74101327,
4.66909555
],
[
1.02379852,
5.18753751,
8.21234515
],
[
7.70129346,
7.57320846,
5.11431077
],
[
6.04819309,
0.43767155,
6.69389424
],
[
10.66489706,
10.19882968,
5.412349
],
[
3.61743245,
8.5369454,
1.63495994
],
[
0.07264168,
4.67504719,
3.26660599
],
[
10.2574464,
2.33745613,
4.29533275
],
[
3.62078804,
6.31073324,
8.25715919
],
[
9.86252487,
7.71073788,
6.5953455
],
[
7.99913218,
9.82426316,
7.87540906
],
[
1.11795139,
6.50543384,
5.86430009
],
[
8.64810314,
8.80283173,
10.24685508
],
[
9.21605162,
1.0912473,
7.39832325
],
[
1.86860588,
8.79094352,
7.95243686
],
[
3.63582666,
6.13626109,
11.29882884
],
[
2.83413696,
11.32389445,
6.64357154
],
[
10.04359433,
4.42293646,
0.48153232
],
[
1.93696589,
3.74021,
4.80529114
],
[
1.97209589,
4.16196965,
10.58724748
],
[
3.96942767,
2.24726882,
10.45191645
],
[
8.75094137,
0.67370258,
1.0213928
],
[
5.4632521,
3.71828766,
0.8453071
],
[
8.71879105,
9.40236178,
1.45238513
],
[
0.18573927,
9.70609844,
11.13645099
],
[
2.88274244,
5.32669748,
2.31737019
],
[
2.61874917,
8.49505088,
10.7755657
],
[
6.68916608,
4.32030772,
5.40747956
],
[
10.12760782,
7.40168552,
3.35830545
],
[
8.45821771,
10.49903571,
4.04926486
],
[
1.07236581,
0.69036847,
10.02740882
],
[
3.2906874,
10.91761289,
10.10706598
],
[
10.14008347,
6.39587017,
8.92909618
],
[
9.77699424,
4.53329071,
6.08341746
],
[
8.32805352,
6.72813656,
1.27445759
],
[
6.09994875,
9.6969232,
1.29734113
],
[
6.11659968,
5.57507851,
2.88811253
],
[
5.40909345,
8.1924789,
3.66033735
],
[
2.13565144,
9.0415558,
5.28887105
],
[
9.72884206,
0.71391694,
10.03752101
],
[
6.44423682,
6.17045277,
11.24079208
],
[
4.57379533,
8.76124786,
6.49295457
],
[
0.10878635,
10.61617002,
8.29569496
],
[
4.79102905,
4.421057,
9.51898931
],
[
1.84301831,
1.17670984,
4.09674452
],
[
1.77983624,
2.54230257,
8.03455866
],
[
0.34651047,
6.44812444,
0.56215216
],
[
3.62940677,
0.02557159,
1.28165106
],
[
5.896066,
0.86999522,
2.73905223
],
[
4.33138587,
1.72331866,
5.00752114
],
[
6.82727512,
6.85792246,
8.51601712
],
[
6.59442565,
0.81566911,
9.9277832
],
[
3.61356069,
6.63676248,
4.91638339
],
[
0.38368862,
1.04732263,
6.37788383
],
[
1.83625751,
7.45113595,
2.99387503
],
[
8.6947145,
4.49376972,
2.77846627
],
[
10.73850549,
3.04961959,
9.73752106
],
[
2.7913619,
2.45570242,
1.66745717
],
[
7.70044238,
3.13429439,
11.16172665
],
[
11.172913,
2.1132732,
1.45671902
],
[
4.02243003,
10.54425399,
3.90385064
],
[
7.90913147,
1.91320386,
5.21260233
],
[
5.51707982,
8.52807312,
10.31379959
],
[
6.68118894,
2.59706883,
8.09388518
],
[
3.99531422,
3.3009786,
7.01789063
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3191"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6400724978208962882464864
|
6400724978208962882464864255614792137480895826149923391240346885146303232364520889960395502597397327314940466961886206863261423136790314258360442769499497
| 2025-04-16T18:34:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.407617
|
[
[
-0.05788902,
-0.22406501,
-0.3872298
],
[
-0.22624251,
0.19796672,
1.26166322
],
[
-0.12061678,
0.48193279,
-0.15757282
],
[
0.50345912,
0.82578431,
-1.35835504
],
[
-0.66923899,
-1.05721625,
-1.16191066
],
[
-0.40736812,
-0.01597372,
-1.01265566
],
[
-2.4312197,
-1.31169108,
1.15324043
],
[
-1.36068715,
0.08901773,
-0.31274777
],
[
-1.17961501,
0.24587592,
-0.54783356
],
[
-0.06673237,
-0.53569099,
-0.70200225
],
[
1.32577828,
-0.14578067,
0.50153559
],
[
-0.3185422,
0.70782001,
0.20963068
],
[
0.60615845,
0.93185037,
0.74512519
],
[
-0.26135215,
-0.66418188,
-0.65600463
],
[
-0.11273054,
-1.04817622,
0.44026105
],
[
-0.98608167,
-0.1993136,
0.47343659
],
[
0.24565159,
-0.46234527,
-0.15391039
],
[
0.55478238,
0.07980276,
-0.23139585
],
[
-0.05814964,
0.17865641,
-0.05711919
],
[
-0.24826195,
0.47852707,
0.83452815
],
[
1.60707753,
-0.6315859,
0.82386433
],
[
-1.27647811,
0.84035479,
0.0756832
],
[
0.12547587,
1.58961812,
-0.76076151
],
[
-0.51660636,
-0.32375924,
0.48744644
],
[
0.1674003,
0.03252531,
1.50663072
],
[
0.97798793,
1.1143923,
1.34960492
],
[
0.44687526,
-0.72922393,
0.11968716
],
[
0.83222308,
0.20751481,
0.36402049
],
[
0.69873249,
0.25704133,
0.45434723
],
[
0.21087244,
-0.26753032,
1.7494456
],
[
-0.16673319,
0.78581398,
-0.74020528
],
[
-0.43359499,
1.42488511,
0.86067981
],
[
0.35956625,
0.43827119,
-0.2205893
],
[
-0.64336498,
-0.13238744,
0.17584537
],
[
0.66683914,
0.23154079,
-0.26261007
],
[
-0.23897543,
1.19946148,
-0.16666017
],
[
-0.1478257,
-0.25549031,
0.24594434
],
[
0.12048941,
-0.83777491,
0.47529101
],
[
-0.27532366,
-1.18269247,
0.86592335
],
[
-0.23062659,
-1.008698,
-0.15774357
],
[
0.29698452,
-0.43624575,
0.56994696
],
[
-0.17913623,
0.35303746,
0.07385166
],
[
0.19782955,
-0.22927626,
-0.30727906
],
[
0.0983971,
-0.04634902,
-0.72206318
],
[
1.75313155,
0.57891034,
-1.19107325
],
[
0.08060887,
0.04686998,
-0.33789749
],
[
0.10399615,
-0.59813957,
0.29831956
],
[
0.13040393,
-0.61131155,
0.03182418
],
[
0.6715808,
0.31138471,
0.5017553
],
[
-0.78697035,
1.09042695,
-0.90237625
],
[
0.19392253,
-0.11223212,
-0.4942116
],
[
-0.4390595,
-0.74798174,
0.07863286
],
[
0.66535664,
0.58719682,
-0.8527593
],
[
-1.01744178,
-0.5630085,
-0.08014699
],
[
0.19102022,
0.3193183,
-0.61677361
],
[
0.60207818,
0.00408206,
-0.48577922
],
[
0.4769726,
-0.24478739,
-0.42892514
],
[
-0.01456964,
0.50615656,
-0.01145209
],
[
0.54373365,
0.54362549,
-1.04892043
],
[
0.20208099,
-0.2265833,
-0.0297341
],
[
0.45333062,
0.01084685,
0.55663135
],
[
0.02515647,
-0.17004785,
0.55091117
],
[
-0.06667629,
-1.31350612,
-0.23153852
],
[
-0.11542638,
0.04893659,
0.11194404
],
[
0.43443137,
-0.51275981,
-0.25038752
],
[
0.30402078,
-0.29328042,
0.09076956
],
[
-1.26494939,
-0.12987277,
-0.47875694
],
[
-0.37207276,
-0.13869064,
0.16169414
],
[
0.96873393,
-0.4696646,
0.26610443
],
[
0.96720488,
0.05731732,
-1.5770108
],
[
0.81800564,
0.66048628,
-0.43659594
],
[
-0.77522388,
1.39294371,
-1.54892719
],
[
0.13017475,
-0.3743026,
-0.30665188
],
[
0.22658729,
-0.90451214,
0.64032757
],
[
-0.03820317,
1.33317088,
-0.5373899
],
[
-0.27235619,
-0.39004582,
-0.02079598
],
[
-0.62031901,
0.02819288,
0.02098846
],
[
0.26021615,
0.46309935,
0.00500532
],
[
0.18654923,
-1.30970792,
-0.01872954
],
[
-0.65245221,
-0.3996781,
0.28312429
],
[
0.01657922,
-0.03849218,
0.33861912
],
[
0.48487532,
0.50706682,
0.02813552
],
[
-0.51763797,
0.06219279,
0.06851995
],
[
-0.68875722,
-0.14050548,
0.70765883
],
[
-0.66891963,
0.59787449,
-0.62120579
],
[
-0.37274833,
0.25826523,
0.46620245
],
[
0.60236012,
0.0872652,
0.13271452
],
[
-0.04740862,
0.20782125,
0.75418143
],
[
-0.34954926,
0.44765698,
0.01152125
],
[
0.19881876,
-0.07160254,
0.6419555
],
[
0.23569276,
-0.41782258,
0.01308365
],
[
-0.80654714,
-0.27800512,
-0.84232592
],
[
1.1956786,
-0.47274052,
-0.01111384
],
[
-0.10550616,
-0.32682816,
-0.13342954
],
[
-0.12600051,
0.17939032,
1.01756676
],
[
-0.51989751,
0.020794,
-0.03127401
]
] |
[
[
0.026590040540429287,
-0.004564687803488388,
0.0005524670616888832
],
[
-0.004564687803488388,
0.030203238551713116,
0.006163808428978919
],
[
0.0005524670616888832,
0.006163808428978919,
0.030118435909959322
]
] | true
| null | null | null | null | null | 2.993547
| 0.978844
| null |
CO_9897297084818750732614203
|
9897297084818750732614203882184139148303242448268292761191666435576987707850851754490679249500594067952383551746536852225556921222576475186287590433709189
|
11093993244105555721715570141841590196962847757069478503735391160959600222442162828377521976742283633238294415139647053931034620130860983917960262707718983
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25871361,
1.57753566,
8.5330187
],
[
0.95536463,
10.36411322,
6.40025017
],
[
2.05873591,
5.51129903,
4.02239298
],
[
2.30945786,
6.9769957,
1.1326431
],
[
11.00684262,
5.30262229,
10.24117037
],
[
9.27849036,
8.53462953,
4.77235534
],
[
7.54540291,
0.51478512,
7.98825649
],
[
5.84261182,
2.63471217,
6.22283609
],
[
9.80588085,
2.37606089,
0.09677125
],
[
9.60025856,
0.71208325,
5.42059079
],
[
1.22363515,
9.98951521,
9.75629889
],
[
6.09851624,
6.35853261,
4.39608792
],
[
4.37543086,
10.55251674,
6.07815715
],
[
6.27362964,
2.73230447,
10.09803214
],
[
5.22471679,
6.52966741,
9.62107378
],
[
10.90326028,
6.04019636,
7.01869457
],
[
7.43451119,
4.88928005,
1.15548291
],
[
3.96834332,
1.05460957,
2.98479099
],
[
8.36343661,
7.9449554,
8.32250419
],
[
10.22297341,
5.96035554,
2.06669254
],
[
2.3908054,
2.13861366,
5.97022743
],
[
4.17994761,
9.57701792,
0.24333044
],
[
0.57185434,
2.63776219,
3.32304029
],
[
9.25463554,
10.44684613,
11.10051105
],
[
2.71810673,
7.61037166,
6.88909889
],
[
2.79302078,
1.22969113,
11.06023268
],
[
2.86786832,
4.27647539,
8.61396641
],
[
3.79626386,
4.11357706,
0.50218122
],
[
7.18151586,
8.09588892,
0.49762958
],
[
7.38683905,
11.06299834,
2.24005529
],
[
3.55188001,
8.41859805,
3.82761477
],
[
8.58813651,
3.74798332,
4.74134511
],
[
0.89936288,
5.24492089,
8.56136727
],
[
7.80151183,
7.25628851,
4.84488373
],
[
5.77831378,
0.39407499,
6.85604028
],
[
10.54891893,
10.08324209,
5.44793274
],
[
3.76001145,
8.38858142,
1.81044868
],
[
0.25839398,
4.83712842,
3.12367282
],
[
10.13156772,
2.38967867,
4.23661055
],
[
3.59173714,
6.37063337,
8.28298207
],
[
9.76489077,
7.72081813,
6.62906904
],
[
8.02959564,
9.79761629,
7.71568822
],
[
1.25047485,
6.35801395,
5.97007708
],
[
8.30446505,
8.73847829,
10.27082105
],
[
9.30158644,
1.11944769,
7.40603063
],
[
1.50235978,
8.74841216,
8.04105548
],
[
3.65306355,
6.14510947,
11.17558439
],
[
2.72047721,
0.17175713,
6.62597381
],
[
9.68925026,
4.65577596,
0.36990531
],
[
1.85636282,
3.65538486,
4.86739407
],
[
2.32729771,
3.58331362,
10.4968201
],
[
4.51581318,
1.99588658,
10.56299975
],
[
8.74845748,
0.69060435,
1.1884118
],
[
5.79155168,
3.83269743,
0.73559241
],
[
8.52743028,
9.43767259,
1.43587333
],
[
11.02929439,
9.74070874,
11.00978468
],
[
2.82893126,
5.14261493,
2.14556185
],
[
2.30051624,
8.55260126,
11.03390994
],
[
6.57158335,
4.36836824,
5.43362793
],
[
10.21454921,
7.49425871,
3.44805815
],
[
8.39185781,
10.70513124,
4.08252979
],
[
1.1016442,
0.85496135,
10.00526464
],
[
3.2082162,
10.83074911,
10.12230627
],
[
9.9390612,
6.44419886,
8.94598752
],
[
9.67712005,
4.81017429,
6.08075524
],
[
8.49024817,
6.78883848,
1.37005339
],
[
6.12971341,
9.79282695,
1.21827298
],
[
6.29282881,
5.83538945,
2.5893994
],
[
5.42883893,
8.249773,
4.06541367
],
[
2.09861514,
8.97633429,
5.47737836
],
[
9.77996111,
0.80666971,
10.11662495
],
[
6.71330844,
6.10272596,
11.10150306
],
[
4.29743653,
8.84318272,
6.98629602
],
[
0.12687217,
10.86440195,
8.16972429
],
[
4.82195408,
4.30663726,
9.64844779
],
[
1.9429547,
1.31601982,
3.882731
],
[
1.64778046,
2.67977262,
7.85125434
],
[
0.3846982,
6.27560902,
0.56976834
],
[
3.39331716,
11.32152147,
1.28346515
],
[
5.95520025,
1.07867943,
2.54830678
],
[
4.32343071,
1.88614833,
4.91788297
],
[
6.7144099,
6.88397295,
8.31301683
],
[
7.11875592,
0.72623919,
9.85245007
],
[
3.83078115,
6.44846965,
4.72506976
],
[
0.34664246,
1.06418248,
6.18198648
],
[
1.84983394,
7.32065566,
3.08569469
],
[
8.64515689,
4.49150506,
2.90199792
],
[
10.69595339,
3.24339955,
9.67105852
],
[
3.23527049,
2.43749867,
1.60416939
],
[
7.95569298,
3.14793177,
11.05638618
],
[
11.24530906,
2.40972303,
1.49497937
],
[
4.12799867,
10.51506374,
4.12961302
],
[
7.70200552,
2.00363147,
5.34260609
],
[
5.41020579,
8.35005755,
10.52898051
],
[
6.76155488,
2.56270007,
7.99251391
],
[
3.99242553,
3.32799097,
7.07447244
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3513"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6395070420027619166498861
|
6395070420027619166498861084427324760449932074629559382047760473542759949959893279711653982080679390361194555131971010049027784322780973145974771495884173
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.872528
|
[
[
-0.3945625,
1.03606157,
-0.72625082
],
[
0.72316352,
-0.32563968,
-0.88941169
],
[
-0.41034489,
-0.52654876,
-0.1331197
],
[
0.52223119,
0.15749478,
-0.66838243
],
[
0.86278213,
0.33817496,
-0.19168193
],
[
-1.22989546,
-1.01592448,
0.16527353
],
[
0.37894105,
0.32042588,
-0.43290358
],
[
-1.44105689,
-0.3712166,
-0.56467375
],
[
-0.08626824,
0.61931286,
1.05271677
],
[
0.22878904,
1.50023599,
-0.16097628
],
[
-1.31701604,
-1.37776494,
0.67614523
],
[
0.29468487,
1.11256449,
-0.34026066
],
[
-0.51915435,
0.83604577,
-0.3766621
],
[
0.64769607,
0.72889508,
-0.12042368
],
[
-1.27606108,
-0.08053849,
-0.44282178
],
[
0.62661712,
0.86217174,
1.38093403
],
[
-0.45835251,
-0.9185323,
0.8655687
],
[
0.0696,
-1.13816209,
1.03269536
],
[
0.31287508,
0.45373228,
-0.05910445
],
[
0.22377717,
-0.18281285,
0.52319807
],
[
0.22511939,
0.57992587,
0.87577827
],
[
0.56286459,
-0.70074365,
0.52071596
],
[
-0.15047728,
1.15661325,
0.87034108
],
[
0.47874119,
-0.61746509,
0.2251847
],
[
0.62182242,
-2.30452203,
-0.14901917
],
[
-0.55801498,
0.39092424,
0.41747568
],
[
1.46129379,
0.43938738,
-1.49916248
],
[
-0.08688986,
-0.39753435,
-0.69709108
],
[
0.24311773,
-0.42983771,
0.38221008
],
[
0.13589343,
0.48100269,
-0.53782593
],
[
1.4581285,
1.20110441,
-0.57933757
],
[
0.23356979,
0.22617976,
-0.00747101
],
[
-1.29889925,
1.44612861,
0.00447845
],
[
0.43186185,
-0.40797254,
0.31279001
],
[
0.13988004,
0.48407802,
0.4960768
],
[
-0.18634858,
0.20360346,
0.42556823
],
[
0.12228329,
0.18945553,
0.62610299
],
[
-0.14615841,
-0.23221257,
-0.40522785
],
[
0.14318259,
-0.74294554,
0.1144837
],
[
0.00627542,
-0.40331408,
0.5315689
],
[
-0.34747361,
-0.21150182,
0.66322947
],
[
0.23880827,
-1.34581267,
0.17177261
],
[
0.07745641,
0.5475978,
-0.43130843
],
[
0.17050608,
-0.49717688,
-0.91774034
],
[
0.09205234,
-0.432562,
1.09438094
],
[
-0.56063797,
0.72335763,
-0.15967804
],
[
-0.18175573,
-0.01952295,
0.55368196
],
[
-0.97451959,
-0.36353192,
-0.37691898
],
[
-0.46126563,
0.45995163,
0.34666307
],
[
0.30143895,
-0.32893571,
0.34410356
],
[
-0.52520033,
-0.38939668,
0.63874712
],
[
-0.77704629,
0.29718385,
-0.4464534
],
[
-0.54285929,
-0.7512457,
0.74397763
],
[
0.83949874,
0.04125526,
0.83399703
],
[
0.34875819,
0.39876108,
0.13624266
],
[
0.18758769,
-0.05746102,
-0.73701359
],
[
0.12176751,
0.23089723,
-0.10614722
],
[
0.13276035,
0.5307337,
0.68596201
],
[
0.2064177,
-0.86245127,
0.69297497
],
[
0.56160918,
-0.56622094,
-0.66061281
],
[
0.36319095,
-0.70640281,
0.10758509
],
[
0.65784341,
-1.26035685,
0.19926492
],
[
-0.69632362,
0.54087368,
-0.31744062
],
[
0.38915883,
0.05015869,
-0.01576546
],
[
-0.59168494,
-1.47120091,
-0.72124678
],
[
1.03999926,
-0.81764189,
0.45995713
],
[
0.21326446,
-0.14071719,
0.1378426
],
[
-0.17549379,
0.48728471,
-0.06198288
],
[
-0.45642172,
-0.63551478,
-0.43436938
],
[
-0.7034113,
0.04412454,
0.47658016
],
[
0.36580968,
0.53962406,
-0.83224277
],
[
-0.48546727,
0.99145101,
-0.85924639
],
[
0.41967319,
-0.02104263,
0.20671759
],
[
-0.37876223,
0.93047903,
0.88587547
],
[
-0.2039814,
0.24782539,
0.18826022
],
[
0.61072417,
-0.30270748,
0.27041381
],
[
0.67385667,
-1.41638097,
-0.79577581
],
[
-0.54387873,
0.11972397,
0.16797996
],
[
0.49009637,
-1.25233449,
-0.69272048
],
[
-0.4256163,
0.37839259,
-0.35499584
],
[
-0.50940341,
0.43500981,
0.53870793
],
[
0.41004903,
0.66890013,
-0.647069
],
[
-0.36750765,
-0.63469872,
-0.18189823
],
[
-0.13019741,
0.0017156,
-0.0957384
],
[
-0.36397955,
0.08904546,
0.80531254
],
[
-0.24463747,
0.518535,
-0.51471995
],
[
0.00198199,
-0.10891986,
1.04833115
],
[
-0.02019388,
-0.15372275,
-1.4348139
],
[
0.35540099,
0.59845529,
-1.09536055
],
[
-0.63179861,
0.35767619,
0.1819847
],
[
0.19453157,
-0.05742328,
-0.44733677
],
[
-0.38357344,
0.58425187,
-0.47786045
],
[
0.45123653,
1.05124204,
-0.30598116
],
[
0.03063663,
0.98551664,
-0.03750635
],
[
0.17268182,
0.23137659,
-1.0638144
],
[
0.02784636,
-0.86311649,
0.2567629
]
] |
[
[
0.05933362119747641,
0.00028251447694573674,
-0.0018469864193389684
],
[
0.00028251447694573674,
0.04212994378004096,
0.006524102857511875
],
[
-0.0018469864193389684,
0.006524102857511875,
0.03525717388248636
]
] | true
| null | null | null | null | null | 2.391588
| 1.001458
| null |
CO_7507546079470693391067164
|
7507546079470693391067164285734627898991356082301745488029208949939823110309633970883023002863944266842403581367799588850446314350849654990696724617398655
|
9370522387479494187238595660026638958997108858993136622695991066676230637394854341163752973511789004942077715968953111013078937209877771120451820130556812
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02481897,
1.46309031,
8.38050832
],
[
1.19242518,
10.42333981,
6.36805521
],
[
2.10034833,
5.66156242,
4.10965364
],
[
2.14856056,
7.13677376,
0.81783657
],
[
11.07710431,
5.00885213,
10.14026338
],
[
9.23229446,
8.61742612,
4.7277799
],
[
7.59554966,
0.36721058,
8.40902831
],
[
6.05395236,
2.65723611,
6.39195626
],
[
9.64667075,
2.2671822,
11.31504981
],
[
9.71570986,
0.62096738,
5.35946639
],
[
1.45255938,
9.7851582,
9.69151663
],
[
5.88616216,
6.32032008,
4.42259182
],
[
4.72941022,
10.57904625,
5.98826713
],
[
5.76194972,
2.41596606,
10.41628886
],
[
5.18473378,
6.34709713,
9.72351592
],
[
10.84739279,
6.04348895,
6.88258134
],
[
7.25314275,
4.76151047,
1.18427855
],
[
4.14346544,
1.28467004,
3.05317741
],
[
8.38937177,
7.84038296,
8.44653173
],
[
10.17408696,
5.88358095,
2.05020045
],
[
2.56274606,
2.17402984,
5.89860382
],
[
4.65143176,
10.18209786,
0.06242333
],
[
0.78263939,
2.64754617,
3.0817894
],
[
9.41065875,
10.33696626,
11.3231731
],
[
3.02909792,
7.71404487,
6.70581927
],
[
2.25287117,
1.2101421,
0.2446535
],
[
2.68584515,
4.30990334,
8.59600749
],
[
3.48597918,
4.25267563,
0.59261823
],
[
7.11588648,
8.10003021,
0.53638559
],
[
7.50612755,
11.02401777,
2.43818297
],
[
3.33288103,
8.79478084,
3.33048698
],
[
8.62106415,
3.77053547,
4.64027396
],
[
0.8097629,
5.05318693,
8.25795396
],
[
7.4152633,
7.70687077,
4.71530697
],
[
6.18288129,
0.36278582,
6.7718769
],
[
10.77146542,
10.12100224,
5.25300679
],
[
3.26090088,
8.83190325,
1.21632158
],
[
0.22387386,
4.78014758,
3.13661389
],
[
10.19456898,
2.3253957,
4.24960883
],
[
3.56022581,
6.33319283,
8.14792657
],
[
9.6959177,
7.78762147,
6.58595987
],
[
7.88473521,
9.8363109,
8.00586329
],
[
1.22652328,
6.44390939,
5.90426565
],
[
8.37452428,
8.726828,
10.41544708
],
[
9.31637536,
1.03108399,
7.26889728
],
[
1.98247727,
8.93837825,
7.81473852
],
[
3.67500674,
6.20172075,
11.19830637
],
[
3.11725429,
0.22251737,
6.68237877
],
[
9.95788684,
4.30951587,
0.37715679
],
[
1.92076837,
3.71649544,
4.70028875
],
[
1.88744001,
4.30482317,
10.47430636
],
[
3.7620723,
2.16583382,
10.84880887
],
[
8.92274834,
0.63222204,
1.22442629
],
[
5.38530819,
3.68324366,
0.74177257
],
[
8.49073103,
9.35769231,
1.55138898
],
[
11.31794304,
10.08694028,
11.20123903
],
[
2.78072425,
5.24710376,
2.14130534
],
[
1.65546699,
7.95055593,
10.32432995
],
[
6.71367711,
4.48703204,
5.35710078
],
[
10.02913952,
7.41253322,
3.49412603
],
[
8.41265842,
10.75414356,
4.23436945
],
[
0.83460804,
1.26175739,
10.13115114
],
[
3.00131526,
10.78035436,
10.39810131
],
[
9.8604672,
6.32532502,
8.88758856
],
[
9.69377891,
4.9466708,
5.8618878
],
[
8.30749016,
6.65265682,
1.30877038
],
[
6.09946045,
9.82799806,
1.41571364
],
[
6.18398082,
5.30571957,
2.79681561
],
[
5.03921635,
7.99052478,
3.56575644
],
[
2.46653903,
9.1666124,
5.18520271
],
[
8.97136798,
0.50211902,
10.02522572
],
[
6.51010139,
6.02106278,
11.21360365
],
[
4.68316504,
8.77704794,
6.71461157
],
[
0.31993667,
10.688568,
8.15807479
],
[
4.6757929,
4.29406893,
9.60678982
],
[
2.03333619,
1.27744168,
3.99785295
],
[
1.49804152,
2.75395365,
7.84622572
],
[
0.24814108,
6.2615273,
0.54684322
],
[
3.53353135,
0.19207056,
1.48156212
],
[
6.12257046,
1.06095627,
2.67005425
],
[
4.66702371,
1.91132961,
4.97665796
],
[
6.82689716,
6.7390314,
8.59976652
],
[
5.95091428,
0.38606975,
10.45308237
],
[
3.83184103,
6.23823759,
5.08064648
],
[
0.52785705,
1.03550727,
6.14062138
],
[
1.89602112,
7.40557688,
3.00912143
],
[
8.73912328,
4.39931412,
2.68644561
],
[
10.45994933,
3.05335585,
9.63596104
],
[
2.6529311,
2.55464045,
1.9458852
],
[
7.71470561,
2.91665677,
11.26112262
],
[
0.04241591,
1.98906744,
1.35830465
],
[
4.37442853,
10.6398865,
4.01607347
],
[
7.77471563,
2.05179078,
5.4299251
],
[
5.37443703,
8.33813603,
10.64133114
],
[
6.53155865,
2.29395813,
8.50268756
],
[
3.91611284,
3.4440416,
6.96334088
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_854"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6404456943887979826730228
|
6404456943887979826730228990276985941986924560857433344136077593353981146776732105346192591718600413607837737498254524487783052572854072902018593865051144
| 2025-04-16T20:11:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.026449
|
[
[
0.13692189,
-0.00084118,
0.38370486
],
[
0.38402529,
-1.70929898,
-0.38509155
],
[
-0.31932656,
1.04703098,
-1.12525157
],
[
0.42431185,
-0.08695817,
-1.54802613
],
[
0.23092523,
0.65551225,
0.26304703
],
[
-0.30698507,
0.06115988,
-0.13847081
],
[
0.32323355,
-0.74142248,
-0.04454623
],
[
0.46777205,
0.23908494,
-1.1655193
],
[
0.95398391,
-0.73394847,
1.18426044
],
[
1.34028683,
-0.12722054,
-0.29006718
],
[
0.07234031,
0.3188512,
0.60538354
],
[
0.4110522,
1.53764121,
-0.10264062
],
[
-0.8920723,
-1.14883891,
-0.63945017
],
[
-0.27942284,
-0.31773045,
0.71504395
],
[
0.20766241,
2.68985038,
0.48158716
],
[
-0.13190509,
0.59362373,
-0.72628963
],
[
0.139862,
0.46665118,
-0.2303947
],
[
-0.07739383,
0.35632385,
-0.79734905
],
[
-1.58951127,
0.25307169,
0.31314558
],
[
-0.02013489,
0.44005902,
0.08093697
],
[
0.71358702,
-1.29332449,
0.59657533
],
[
-0.85039946,
-0.35614053,
-0.03784208
],
[
0.32543964,
-0.85050234,
-1.15249159
],
[
0.79359613,
-0.34941968,
0.70989028
],
[
-0.39715806,
1.03286916,
-0.05694947
],
[
-0.73527459,
-0.66486651,
0.33062676
],
[
0.14753391,
0.00948953,
-0.1148972
],
[
-0.06049793,
-0.83500195,
1.01344767
],
[
0.68496976,
-0.55118455,
-0.2506085
],
[
0.97976333,
0.74065317,
-0.32274187
],
[
0.62745842,
0.69321107,
0.48619758
],
[
0.05354314,
0.28019171,
0.75154799
],
[
-1.08804822,
0.30025744,
0.57252312
],
[
0.37526589,
-0.36938037,
0.04595668
],
[
0.6267956,
1.09747671,
0.3321055
],
[
-0.40183504,
0.81723134,
-0.028779
],
[
-0.73243052,
-0.67960758,
-0.25884166
],
[
0.15036731,
0.22319071,
-0.0789021
],
[
-0.30936051,
0.13641624,
0.89300371
],
[
0.06151922,
-0.62434493,
-0.08914831
],
[
-0.11344599,
0.3327109,
-0.5620028
],
[
0.00076211,
0.66122314,
-0.46732683
],
[
-0.06348478,
-0.44278377,
-0.2854863
],
[
-0.27617621,
-0.07380442,
1.08351883
],
[
-0.04346517,
0.05743837,
-0.79935014
],
[
-0.1665589,
-0.13212335,
0.68792198
],
[
0.01986386,
-0.30687276,
0.32583019
],
[
0.1576736,
0.26306607,
0.40842772
],
[
0.32265983,
-0.27416543,
-0.31788056
],
[
-0.43229843,
0.06463795,
-0.15880418
],
[
-0.27901208,
-0.24329314,
0.39436675
],
[
0.96102407,
0.24117334,
-0.71238887
],
[
-0.26993541,
0.10125426,
-0.18416995
],
[
-0.34002935,
-0.26441035,
-0.4358509
],
[
-0.22896233,
-0.2517576,
-0.48500846
],
[
0.06562597,
-0.32295363,
-0.61687438
],
[
-0.37651087,
0.90400518,
0.13841732
],
[
-0.30715235,
0.65145578,
-0.33610495
],
[
-0.87881366,
-0.31269368,
-0.03152099
],
[
0.01227857,
-0.44577436,
-0.67607859
],
[
-0.07513274,
-0.16690461,
-0.08016775
],
[
0.16360515,
0.39113755,
-0.08017032
],
[
-0.24333767,
-0.47040014,
-0.02123855
],
[
0.43394977,
-0.34490787,
0.70729901
],
[
0.26472226,
-0.41421675,
0.10995357
],
[
0.23283039,
0.29850032,
0.39075379
],
[
-0.05343429,
-1.28929929,
0.02242266
],
[
0.28177587,
-0.52181347,
0.48445281
],
[
0.29629178,
-0.84564776,
0.12637445
],
[
-0.26180574,
0.20121132,
0.37374874
],
[
-0.40589554,
0.37022177,
0.17514922
],
[
-0.03724218,
-0.08545059,
-0.41766751
],
[
-0.05553058,
0.8296179,
0.25331015
],
[
-0.92975429,
0.87818263,
-0.33809107
],
[
-0.42101463,
-1.62253611,
0.33952054
],
[
-0.76107324,
0.08591309,
-0.45112551
],
[
-0.37912969,
-0.71631116,
0.15154323
],
[
0.1897783,
-0.14168736,
0.24162761
],
[
-0.10087671,
-0.13004301,
-0.90286062
],
[
-0.04086677,
0.22051521,
0.63195022
],
[
0.68243011,
0.0535175,
0.19051701
],
[
0.70832258,
-0.27149638,
0.21588583
],
[
0.13027581,
1.33966118,
-0.33258172
],
[
0.20454114,
-0.7171951,
-0.45748154
],
[
-0.80082627,
0.18198736,
0.17100251
],
[
0.02120232,
-0.20913047,
-0.36689933
],
[
-0.35146494,
0.27688618,
-0.16781443
],
[
-0.07713175,
-0.31287033,
-0.29990679
],
[
0.04984956,
0.33942783,
0.31195913
],
[
-0.64931116,
-0.62599082,
-0.53760249
],
[
-0.14189301,
-0.08749678,
0.42852584
],
[
0.55577498,
0.29321158,
0.98061398
],
[
0.09759614,
-0.18350817,
0.21243952
],
[
0.35268026,
0.67684165,
-0.05158735
],
[
0.3135972,
-0.33352081,
0.52613533
],
[
0.75383657,
0.25333815,
0.3416236
]
] |
[
[
0.04438327071237214,
0.0034064482586662896,
-0.0024365242379150317
],
[
0.0034064482586662896,
0.0365174772559008,
0.005044702715711978
],
[
-0.0024365242379150317,
0.005044702715711978,
0.02818352913391857
]
] | true
| null | null | null | null | null | 2.740501
| 0.876877
| null |
CO_1452848501095770473354024
|
1452848501095770473354024957622513663145051123255530316278616851473060141797155042738458146807118362503783643077184363779527656156629883685071937902817357
|
5062478264020699846841880796833315633506221618654547204582222875725876462238120540501791297262825354829841644994937008085054359789440717822095864004687559
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32050057,
1.4340964,
8.32484193
],
[
1.15766861,
10.35789137,
6.38842835
],
[
1.98159583,
5.59682627,
4.16135174
],
[
2.19986496,
7.17867157,
0.98539553
],
[
11.22121314,
5.0398661,
10.20998759
],
[
9.23259797,
8.44037605,
4.87672917
],
[
7.77098957,
0.39431472,
8.23973208
],
[
5.64929818,
2.60204816,
6.62697862
],
[
9.59442713,
2.44560519,
11.21946091
],
[
9.74607952,
0.57814915,
5.11382518
],
[
1.41561904,
9.76541283,
9.72530996
],
[
5.7394311,
6.51420586,
4.44120106
],
[
4.65135256,
10.65676618,
5.91633955
],
[
5.83472735,
2.51185825,
10.37481942
],
[
5.23519153,
6.3239265,
9.68583826
],
[
10.88233369,
5.90660531,
6.99086081
],
[
7.19716548,
4.77814316,
1.32125464
],
[
4.12804003,
1.14497339,
3.09501144
],
[
8.53807621,
7.75912345,
8.49676742
],
[
10.17825182,
5.79922247,
2.12178146
],
[
2.40564201,
2.14169791,
5.92588776
],
[
4.74795885,
10.25966325,
0.07449769
],
[
0.88976834,
2.65817974,
2.97236621
],
[
9.30470309,
10.39030318,
11.07109239
],
[
3.04060285,
7.55537292,
6.69231852
],
[
2.30368477,
1.30737956,
0.12877304
],
[
2.75419044,
4.32574659,
8.58137911
],
[
3.53329977,
4.32542936,
0.53563206
],
[
7.17630879,
8.12804536,
0.61981777
],
[
7.57248598,
11.11669905,
2.40062087
],
[
3.31237341,
8.77181289,
3.37616241
],
[
8.38524645,
3.89747686,
4.71314586
],
[
1.02762315,
5.25989267,
8.22715661
],
[
7.37671949,
7.59798642,
4.90181008
],
[
6.16915475,
0.21745408,
6.82749876
],
[
10.71067218,
9.90151632,
5.43154466
],
[
3.34018734,
8.93402023,
1.39262322
],
[
0.22826666,
4.62102131,
3.2035644
],
[
10.78023313,
1.46893454,
3.64414742
],
[
3.60534574,
6.33233971,
8.23006468
],
[
9.67171801,
7.57819471,
6.74541163
],
[
8.15930586,
9.78989735,
8.30095708
],
[
1.18908103,
6.52967194,
5.9001043
],
[
8.50045213,
8.50197403,
10.4073375
],
[
9.37610453,
0.97695094,
7.22659807
],
[
2.02018825,
8.93994083,
7.76166886
],
[
3.71939173,
6.25848735,
11.23082706
],
[
2.97238264,
0.1024188,
6.58155517
],
[
9.86852308,
4.45629145,
0.37927134
],
[
2.10169326,
3.7426735,
4.80755796
],
[
1.91232831,
4.40713548,
10.44055347
],
[
3.65983658,
2.44254474,
10.62159483
],
[
8.88867676,
0.70498404,
1.07474581
],
[
5.44527845,
3.73422494,
0.82382503
],
[
8.61327758,
9.4891892,
1.47385497
],
[
11.17073217,
10.09089633,
11.0923574
],
[
2.83265268,
5.16982398,
2.18990685
],
[
1.71973421,
8.01143754,
10.58114845
],
[
6.66526163,
4.14934604,
5.73515352
],
[
10.09820333,
7.21316824,
3.69910231
],
[
8.47694693,
10.53354326,
4.19852694
],
[
0.96141178,
0.96310317,
9.96107282
],
[
3.01729343,
10.81806296,
10.36683254
],
[
9.9805584,
6.22177405,
8.88363216
],
[
9.7486221,
4.69704181,
5.91862121
],
[
8.36377491,
6.57019775,
1.45383146
],
[
6.22818159,
10.02029329,
1.41378659
],
[
6.15735762,
5.39947217,
2.92416826
],
[
5.08109377,
7.97857607,
3.34069468
],
[
2.31680994,
9.09309891,
5.16429709
],
[
9.19876793,
0.76505819,
9.80683639
],
[
6.52081133,
6.14841544,
11.30499608
],
[
4.69207018,
8.67072996,
6.32605702
],
[
0.30936303,
10.6260231,
8.20681531
],
[
4.94663692,
4.41423197,
9.48417689
],
[
2.24679513,
1.34266024,
4.0175019
],
[
1.53244937,
2.79517747,
7.77248892
],
[
0.23946434,
6.28171554,
0.65172813
],
[
3.62893478,
0.21835081,
1.39563178
],
[
6.10762123,
1.11539624,
2.58709417
],
[
4.52297832,
1.69272887,
5.17013475
],
[
6.74055273,
6.98761806,
8.45566709
],
[
5.89618496,
0.39398696,
10.48415049
],
[
3.72166602,
6.35647879,
5.08859359
],
[
0.56352406,
1.02935,
6.20871799
],
[
1.81840214,
7.41094697,
3.03514178
],
[
8.76347446,
4.28737124,
2.7901382
],
[
10.58313304,
3.16940048,
9.56144216
],
[
2.77757316,
2.56464988,
1.78308657
],
[
7.68805397,
3.14408199,
11.23871843
],
[
0.32754639,
2.22308193,
0.98533095
],
[
4.21769734,
10.59904359,
3.87466085
],
[
8.31452671,
1.99401608,
4.86371152
],
[
5.45204548,
8.4227441,
10.75077709
],
[
6.54535782,
2.30196733,
8.42668519
],
[
3.85810746,
3.25817317,
7.1028882
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_493"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6404404132277125655814314
|
640440413227712565581431483606019195352529109593860069201638326426256428501064981953020472559274462514749250238345306225323074685293322819051319851809997
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.034615
|
[
[
-0.72725624,
-1.3696945,
-0.12050437
],
[
0.09194233,
1.43823025,
0.95163798
],
[
-0.07818679,
-0.14335893,
0.8459298
],
[
0.06648077,
-0.7495238,
0.26858578
],
[
0.73597559,
-0.03203548,
-0.85760776
],
[
-0.19094868,
-0.88977835,
0.12528
],
[
1.16443462,
0.23620931,
0.13333624
],
[
-0.43374369,
-0.33489035,
1.00863602
],
[
0.56460063,
0.13188579,
-0.70794762
],
[
0.1171676,
-0.3053802,
0.15064529
],
[
0.78302636,
0.85354936,
-0.64901714
],
[
0.11587708,
1.5657453,
-0.19732042
],
[
-0.45863101,
-0.65903138,
-0.31935053
],
[
-0.33914036,
-0.27926569,
-1.27396802
],
[
-0.21248976,
-1.04185046,
0.33679953
],
[
-0.86896402,
-0.77304161,
-0.31811817
],
[
-0.22149592,
1.24902307,
-0.91615324
],
[
0.13946581,
-0.68823524,
-0.0141474
],
[
-0.17071542,
0.76373553,
1.14958783
],
[
0.83993485,
-0.43649254,
0.64753535
],
[
0.07119863,
0.76685843,
0.4510609
],
[
0.2233477,
-0.24057091,
0.84141291
],
[
-0.75012816,
0.86255119,
-0.55513
],
[
0.19273063,
-0.60791434,
-0.23591414
],
[
0.10306954,
-0.06040117,
0.32077184
],
[
-0.09501957,
1.46820795,
0.37051596
],
[
0.18526831,
-0.08479519,
-0.11780492
],
[
-0.59374798,
-0.02280962,
0.51361451
],
[
-0.18057975,
-0.13606017,
-1.07511953
],
[
0.51925586,
-0.76266196,
0.45920079
],
[
0.5780845,
0.42249273,
0.72025779
],
[
1.13204132,
1.7114072,
-0.68552636
],
[
1.55739797,
-0.72047013,
0.03019573
],
[
-0.11905914,
-0.60033826,
0.01769049
],
[
0.11711216,
0.29676697,
-0.15953222
],
[
-0.34945886,
-0.16821258,
-0.11613829
],
[
-0.96702139,
-0.75445808,
-0.02787967
],
[
-0.10549124,
0.99018412,
-0.50058985
],
[
-0.31477503,
-0.39480067,
0.85999955
],
[
-0.19787589,
0.47926899,
-0.3046131
],
[
-0.03511718,
1.15143975,
-0.10347329
],
[
0.06693224,
-0.37915517,
-0.21142005
],
[
1.32244835,
-0.01270634,
-0.31129285
],
[
-0.14957751,
0.31497124,
-0.15138285
],
[
-0.60899007,
-0.5981818,
0.96653394
],
[
-0.0949932,
-0.33583225,
0.41897839
],
[
0.65511623,
0.51165115,
-0.59365392
],
[
0.34650242,
0.13518024,
-0.84565608
],
[
-1.12495109,
-0.53325279,
-0.33486515
],
[
0.20150087,
-0.2151161,
-0.08086122
],
[
-0.64766295,
-0.15020267,
-0.46505449
],
[
0.32484893,
-0.02055765,
0.04434679
],
[
0.14941495,
-0.15011226,
-0.34781174
],
[
0.65138144,
0.28869852,
0.35579445
],
[
-0.03303522,
0.89533361,
-0.11654842
],
[
-0.10496286,
-0.29045123,
0.47640454
],
[
-0.48408197,
-0.48387311,
0.07281474
],
[
0.10901366,
0.0339145,
0.90523754
],
[
-0.95225242,
0.1745089,
0.32669528
],
[
-0.37317125,
0.15507818,
-0.47080042
],
[
0.35292106,
0.46151942,
0.31997658
],
[
-0.34731611,
-0.28321713,
-0.95410947
],
[
-1.14668953,
-0.79747695,
-0.87948674
],
[
-0.557786,
0.70227803,
0.39556907
],
[
-0.06723261,
-0.25863284,
-0.38415736
],
[
0.57957428,
-1.29461232,
0.89457709
],
[
-0.00121975,
0.27327662,
-0.03711617
],
[
0.29888974,
0.0309671,
-0.07104575
],
[
-0.52111233,
-0.55393713,
0.39684355
],
[
1.45721693,
-0.56144972,
-1.4362679
],
[
0.16285889,
0.08773514,
0.12001138
],
[
-0.02060895,
-1.25497446,
0.65799285
],
[
-0.23961412,
-0.07697872,
-0.56555705
],
[
0.18792403,
0.52191859,
-0.60628357
],
[
-0.15071487,
0.72306398,
0.59425758
],
[
0.41792608,
-0.60709357,
0.60776551
],
[
0.45927719,
0.72069467,
0.04065246
],
[
-0.30141872,
0.82239095,
0.1673674
],
[
1.4160973,
-1.07385363,
0.85378995
],
[
-1.34280468,
0.88595019,
0.52146071
],
[
0.10556124,
0.19805351,
0.69647431
],
[
-1.02914454,
-0.69200072,
-0.60760638
],
[
0.24899632,
0.16976978,
0.45248751
],
[
0.16391045,
0.34076295,
0.11557328
],
[
0.76382959,
-0.19098031,
0.39197594
],
[
0.34835478,
-0.29746356,
-0.34799908
],
[
0.06798686,
-0.03829225,
-0.15888211
],
[
-0.9621847,
0.05756582,
0.83934228
],
[
-0.55776535,
1.39342187,
-0.33408681
],
[
0.21976379,
-0.05509271,
-0.19627419
],
[
-0.01558844,
-0.39343484,
0.6496835
],
[
-0.33083449,
-0.2350029,
-0.19956065
],
[
-0.62101719,
-1.14807641,
-0.71432035
],
[
0.08555315,
0.43104503,
-0.61163077
],
[
-0.72209462,
0.59095321,
-0.3124796
],
[
0.46724076,
0.03103519,
-0.84847076
]
] |
[
[
0.05029596511635729,
0.006226031175651019,
-0.0009463281016065118
],
[
0.006226031175651019,
0.045109035041288256,
0.00013445943300085882
],
[
-0.0009463281016065118,
0.00013445943300085882,
0.03901647054916257
]
] | true
| null | null | null | null | null | 2.163418
| 0.950469
| null |
CO_9201018840598685132762162
|
9201018840598685132762162846221210484936937957227310384086541498847143399526899130898609478447685480197702341153115588112111788087091158013429947380903738
|
11083947526455045284462445777755955079450357230790629338110237074728723971135174968652332290500958744756405213109813905772322006634739570551785075591640702
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04238589,
1.57787985,
8.35589125
],
[
0.9686466,
10.16518579,
6.3454165
],
[
1.93670248,
5.63734052,
3.85707444
],
[
2.23321632,
7.34614092,
0.7273019
],
[
11.25619891,
5.08292224,
10.30611306
],
[
9.10330729,
8.4884888,
4.74225182
],
[
7.81070781,
0.47225195,
8.21309313
],
[
5.85743461,
2.5529784,
6.43003862
],
[
9.72455938,
2.3597835,
0.11745652
],
[
9.80437176,
0.70808222,
5.22833907
],
[
1.25285972,
9.84592572,
9.66338592
],
[
5.73123077,
6.28386464,
4.42328779
],
[
4.52246895,
10.65516554,
6.12946744
],
[
5.87984899,
2.54507763,
10.40761949
],
[
5.21340027,
6.66230632,
9.71935866
],
[
10.92898266,
5.99041748,
7.06102268
],
[
7.15141278,
4.67793214,
1.42520746
],
[
4.13569019,
1.2051801,
2.99202854
],
[
8.59583052,
7.86182028,
8.41826768
],
[
10.1269788,
5.86830089,
2.10700286
],
[
2.43350477,
1.99868578,
5.86097498
],
[
4.70202024,
10.3190275,
11.26502021
],
[
0.92587052,
2.57817533,
3.03570124
],
[
9.30951747,
10.35609756,
11.23233377
],
[
2.86112373,
7.5311969,
6.65956796
],
[
2.27195206,
1.21426311,
0.09085371
],
[
2.8982688,
4.21576746,
8.66416935
],
[
3.57365076,
4.26801357,
0.53933728
],
[
7.19911461,
8.0968874,
0.65996074
],
[
7.54836888,
11.04251077,
2.37718195
],
[
3.43547283,
8.79956406,
3.27463275
],
[
8.5385031,
3.78190876,
4.93444043
],
[
0.83530164,
5.19761469,
8.41157554
],
[
7.34870151,
7.53493769,
4.7722638
],
[
6.05525899,
0.39754976,
6.86856827
],
[
10.53630178,
10.03219079,
5.37122862
],
[
3.4638384,
8.98476891,
1.29858092
],
[
0.27053235,
4.59215226,
3.13245424
],
[
10.42884846,
2.00401928,
3.79763961
],
[
3.59638996,
6.13776509,
8.18954964
],
[
9.51182405,
7.46615916,
6.59649409
],
[
8.14472257,
9.85539734,
8.07683658
],
[
1.04980675,
6.50323262,
5.82671759
],
[
8.44205871,
8.61822225,
10.4630313
],
[
9.52981663,
1.15068643,
7.24600944
],
[
1.61070348,
8.75339104,
7.72735052
],
[
3.6707168,
6.23816157,
11.25738454
],
[
2.79532815,
0.06521324,
6.79058255
],
[
10.16220011,
4.3144295,
0.5858929
],
[
1.99923345,
3.67022804,
4.73819697
],
[
1.94973294,
4.36614765,
10.56662317
],
[
3.59107062,
2.39090158,
10.54236558
],
[
8.96328208,
0.66124993,
1.26062477
],
[
5.41846673,
3.55375006,
0.82354711
],
[
8.65543155,
9.29936019,
1.57848167
],
[
11.15440006,
9.9887312,
11.02604769
],
[
2.94598399,
5.32681972,
2.16981389
],
[
1.72097503,
8.04165923,
10.29747744
],
[
6.708819,
4.29283854,
5.52354084
],
[
10.12167635,
7.21769587,
3.64243971
],
[
8.33875043,
10.4914772,
4.15310496
],
[
0.8953784,
0.90864281,
10.04592243
],
[
2.98843639,
10.81132357,
10.34524782
],
[
10.05751223,
6.34402138,
9.00991984
],
[
9.82666401,
4.57543222,
6.20987111
],
[
8.35315414,
6.57631174,
1.35253621
],
[
6.23128566,
9.85367559,
1.32861477
],
[
5.92084078,
5.15227383,
2.89071108
],
[
5.1299324,
7.85728654,
3.29572135
],
[
2.18943735,
9.04463279,
5.27297354
],
[
8.92775771,
0.66271167,
9.9728798
],
[
6.44410143,
6.2412764,
11.26572185
],
[
4.45299467,
8.83485357,
6.88856493
],
[
0.11071475,
10.69305428,
8.19942618
],
[
4.83735841,
4.31112014,
9.61657584
],
[
2.10276629,
1.20108855,
3.89974719
],
[
1.58816595,
2.6156971,
7.70369759
],
[
0.34388156,
6.27104933,
0.67436151
],
[
3.52310295,
0.21366197,
1.30258127
],
[
6.14553048,
1.02441496,
2.54432444
],
[
4.51106598,
1.81673001,
4.99441749
],
[
6.91150727,
7.05940731,
8.66470558
],
[
5.75183299,
0.50423266,
10.37870013
],
[
3.70376352,
6.27448536,
5.05218551
],
[
0.39895689,
0.99017434,
6.00186984
],
[
1.84520174,
7.56388186,
2.92356032
],
[
8.61056777,
4.43069211,
2.95276983
],
[
10.68269759,
3.06016582,
9.64431692
],
[
2.94348685,
2.51659185,
1.88650056
],
[
7.74280346,
3.07724013,
0.10174277
],
[
0.37600277,
2.07963655,
1.06323419
],
[
4.28550572,
10.60672944,
4.09225122
],
[
8.05440724,
2.03555191,
5.53801298
],
[
5.3500572,
8.48005474,
10.62846439
],
[
6.80218617,
2.30477751,
8.46175797
],
[
4.0509643,
3.06259363,
7.26699732
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_627"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6399873216575608943058661
|
6399873216575608943058661644902222688965258247793996895481646776243151817440272950343276901769001623314554231579779445113210044061167584336292343906897163
| 2025-04-16T20:10:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.660648
|
[
[
-0.06805754,
-0.15546373,
-0.8817766
],
[
-0.64746788,
-1.08123162,
-1.23362196
],
[
0.1918602,
0.15364129,
-0.07479228
],
[
-0.11528326,
-0.49970437,
0.33865949
],
[
-0.96293822,
-0.51052572,
0.38062269
],
[
0.72006574,
-0.31907647,
0.02940342
],
[
-0.29686333,
0.6209904,
-0.48609575
],
[
-0.54800163,
0.43153261,
0.62534485
],
[
-0.16729257,
-0.68266648,
1.51813131
],
[
0.4416862,
-0.17922157,
0.02491589
],
[
-1.31272656,
-0.93713309,
0.5041234
],
[
-0.17304179,
-0.17143429,
0.0571326
],
[
1.22764355,
-0.64863415,
0.3385328
],
[
0.00890972,
0.03960645,
0.07178513
],
[
-0.44808168,
-0.22642083,
0.2093236
],
[
0.20979336,
1.50884499,
-0.0043717
],
[
-0.16187307,
-0.50894035,
-1.23312737
],
[
0.06271482,
0.62253561,
-0.10664625
],
[
0.77461167,
0.4349152,
0.41593961
],
[
-0.75668254,
-0.78989982,
-0.77428429
],
[
-0.10115825,
1.40590358,
-0.32006582
],
[
-0.26652978,
0.29430922,
-0.17356272
],
[
-0.82961538,
-0.61659189,
-0.03064278
],
[
1.95211334,
0.80774875,
-1.84894323
],
[
-1.36652486,
0.52891956,
-0.27943189
],
[
-0.14235732,
0.31659323,
-0.20920472
],
[
-0.0303966,
0.30950764,
-0.3341176
],
[
0.48699566,
0.95703712,
0.08877844
],
[
0.05894732,
-0.57002085,
-1.18879712
],
[
0.50237557,
1.63282916,
0.37223397
],
[
-1.27959127,
0.92881163,
0.54787525
],
[
-0.76987217,
0.23946815,
1.2334199
],
[
0.07670193,
-0.14908671,
1.05627812
],
[
0.31708032,
0.46068364,
0.33918184
],
[
-0.25167048,
0.12669982,
-0.26159001
],
[
0.61696361,
0.29429195,
0.07974913
],
[
-0.16136242,
0.91537833,
-0.42618563
],
[
0.19174361,
0.75885037,
0.41098399
],
[
0.20052104,
0.27986498,
0.21823101
],
[
0.29771515,
-0.60489795,
0.36218406
],
[
-0.60381026,
0.70137328,
-0.93727582
],
[
-0.78884948,
-1.22168116,
0.01378059
],
[
-0.00634829,
-0.94278963,
-0.22277215
],
[
-0.35101402,
-0.29253166,
-0.16699778
],
[
0.4262552,
0.30954642,
-0.39900458
],
[
0.52869515,
-0.36440214,
0.06947836
],
[
0.61734406,
-0.1266301,
0.0620979
],
[
0.40318653,
-0.86769397,
0.38199324
],
[
0.45585999,
0.139806,
-0.16113909
],
[
0.02624266,
0.45680591,
0.23914315
],
[
-0.0939666,
-0.00096291,
-0.19432925
],
[
-0.46268453,
-0.23447288,
0.64815756
],
[
-0.59119231,
-0.8757181,
0.30505303
],
[
-1.07061565,
-0.13637264,
-0.42903061
],
[
-0.35401433,
-0.89726926,
1.38457249
],
[
0.28666568,
-0.5204342,
-0.57946971
],
[
0.21230915,
-0.47725909,
0.15186443
],
[
0.13242472,
0.96318049,
-0.40342632
],
[
0.7110201,
-0.60959489,
0.08497303
],
[
-0.34856053,
0.64890378,
0.72548845
],
[
-0.55796393,
-0.21838352,
-0.28270956
],
[
0.41074929,
-0.10744346,
0.17189452
],
[
-0.07742175,
0.06075471,
0.37099714
],
[
0.55513029,
-0.56304505,
0.22198805
],
[
-0.79793624,
-0.92771415,
-1.04503516
],
[
-0.37535023,
-0.17317349,
0.28007683
],
[
-0.11431501,
0.22591966,
0.56746079
],
[
-0.13278609,
-0.23358624,
0.06471131
],
[
1.14473307,
-1.12440721,
0.49163294
],
[
-0.51191036,
0.48287563,
0.68491184
],
[
-0.08844845,
0.44725847,
0.06209773
],
[
-0.07984758,
-0.33723883,
-0.08945003
],
[
1.02338602,
-0.2195715,
0.38846437
],
[
-0.21540868,
0.80433267,
0.21574548
],
[
0.43620825,
-0.78190756,
0.4955643
],
[
0.28331851,
-0.60962871,
0.21344574
],
[
-0.5686562,
-0.81882387,
0.28781612
],
[
-0.00309467,
0.22709147,
-0.42679426
],
[
0.18384267,
0.03969337,
0.0474195
],
[
-0.75162025,
0.30281935,
0.44975821
],
[
0.42751672,
-0.73092356,
-0.44010689
],
[
0.65699669,
0.25181418,
-0.80648814
],
[
0.0358438,
-0.15901405,
0.0695752
],
[
-0.21055648,
0.34937746,
-0.26307853
],
[
-0.10232234,
-0.36789623,
0.92549241
],
[
0.2165806,
-0.26471521,
-0.30688523
],
[
0.34919425,
0.45746198,
0.08296526
],
[
1.0853223,
0.68000141,
-1.35441545
],
[
0.97863816,
0.2761056,
-1.10659524
],
[
-0.67647597,
0.03576276,
0.39325635
],
[
0.76351379,
0.1928986,
0.59416611
],
[
0.19974909,
-0.15382803,
-0.36197128
],
[
0.70208332,
0.58337089,
-0.30112331
],
[
-0.55062508,
0.29730326,
-0.22478206
],
[
-0.19562493,
0.64879936,
0.37848051
],
[
-0.10068997,
0.33732145,
-0.3502609
]
] |
[
[
0.0484874411918519,
0.0035343758649857837,
-0.001556100181236648
],
[
0.0035343758649857837,
0.038822391509459236,
0.007431733327911509
],
[
-0.001556100181236648,
0.007431733327911509,
0.033713091252716904
]
] | true
| null | null | null | null | null | 2.807454
| 0.900431
| null |
CO_1292587950497648685653560
|
12925879504976486856535601344974101325614280464180651049914688031438495872318150930619358077693896423020679225674783035923310011908985794619864325269739712
|
7935922261028469968116676629671079894654362842808788826001870730992781590714990517006859413589572037860885765075677493272314384136934396330894705871893339
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32532039,
1.59130831,
8.32263573
],
[
1.11706656,
10.3767553,
6.37905802
],
[
1.91615068,
5.61762528,
3.97004502
],
[
2.18118015,
7.32985118,
0.83205198
],
[
11.29376407,
5.10955938,
10.19046893
],
[
9.24860278,
8.41658207,
4.86196903
],
[
7.81884571,
0.38161792,
8.31489991
],
[
5.92057873,
2.56445433,
6.40564168
],
[
9.60975692,
2.42174708,
11.25021668
],
[
9.75259344,
0.59149547,
5.20923722
],
[
1.32421992,
9.99579959,
9.64581118
],
[
5.89168951,
6.40891071,
4.49338508
],
[
4.46365464,
10.79673848,
6.03009221
],
[
5.87939536,
2.51566328,
10.32679753
],
[
5.16319189,
6.55236333,
9.87557776
],
[
10.83166567,
5.90021964,
6.9501143
],
[
7.3494769,
4.73808855,
1.32869419
],
[
4.15663921,
0.91056826,
3.11989804
],
[
8.45219186,
7.73264289,
8.63438634
],
[
10.3032332,
5.83029761,
2.09718116
],
[
2.43241487,
2.13941059,
5.91677698
],
[
4.75134933,
10.22085966,
0.06653154
],
[
0.7861605,
2.56330008,
2.90129481
],
[
9.12386283,
10.33735701,
11.07137325
],
[
2.94453166,
7.61700771,
6.68091386
],
[
2.33045752,
1.28393068,
0.07206569
],
[
2.87639415,
4.32097039,
8.5690572
],
[
3.50323182,
4.21158096,
0.57705245
],
[
7.18401561,
8.03917908,
0.86628626
],
[
7.63972414,
10.99082751,
2.37992495
],
[
3.56297277,
8.48357642,
3.44247336
],
[
8.20202744,
4.04319358,
4.58588792
],
[
0.88763159,
5.2548449,
8.25490167
],
[
7.47955295,
7.46819769,
4.92198144
],
[
6.14972015,
0.22954294,
6.86352889
],
[
10.58370303,
9.99556756,
5.46516363
],
[
3.51320534,
8.74912852,
1.44853523
],
[
0.29511498,
4.55251322,
2.98648544
],
[
10.43614719,
1.67325008,
3.74535441
],
[
3.51715187,
6.34612483,
8.12351955
],
[
9.64790692,
7.58893218,
6.78610715
],
[
8.50551451,
9.89142395,
8.56238546
],
[
1.13581946,
6.60638286,
5.85185129
],
[
8.39431848,
8.37750338,
10.591164
],
[
9.30078964,
1.04280384,
7.20085155
],
[
1.76255289,
8.97410101,
7.77234255
],
[
3.48731471,
6.24676047,
11.14959984
],
[
2.78291935,
0.27116828,
6.69930761
],
[
9.83897629,
4.50585042,
0.31207294
],
[
1.99967621,
3.72622492,
4.69903411
],
[
1.8736916,
4.2282882,
10.45380203
],
[
3.77431637,
2.36075285,
10.57356773
],
[
8.77911955,
0.72089594,
1.0748369
],
[
5.50643084,
3.76051403,
0.94005059
],
[
8.69396811,
9.46129346,
1.46075076
],
[
11.01766937,
10.27576663,
10.97806398
],
[
2.88898083,
5.3479328,
2.1657987
],
[
1.50445121,
8.20304835,
10.56220136
],
[
6.31703451,
4.5243773,
5.65660041
],
[
10.16387303,
7.16561098,
3.61705903
],
[
8.51840607,
10.50417423,
4.20615977
],
[
1.05569109,
1.00879638,
9.87176446
],
[
3.06667396,
10.7453542,
10.28392821
],
[
9.90574904,
6.30526877,
8.96997309
],
[
9.66001911,
4.75498181,
5.89832783
],
[
8.4545645,
6.56603051,
1.54469423
],
[
6.27486297,
9.84380981,
1.37095625
],
[
6.69445981,
5.14750001,
3.22797811
],
[
5.35522121,
7.78936508,
3.10421194
],
[
2.35334401,
9.13584633,
5.11767406
],
[
9.01303546,
0.81596051,
9.89670194
],
[
6.4242729,
6.20737589,
0.15116544
],
[
4.44068477,
8.9355138,
6.5995099
],
[
0.18062432,
10.80929049,
8.11082988
],
[
4.6909686,
4.52845707,
9.64913742
],
[
2.16909072,
1.34278328,
3.86231503
],
[
1.53019705,
2.85277022,
7.67351362
],
[
0.34069037,
6.22786289,
0.65684251
],
[
3.54486747,
0.17267029,
1.34415155
],
[
6.11685357,
0.91812632,
2.64507904
],
[
4.46250345,
1.73773256,
5.15022669
],
[
6.71802901,
6.87086772,
8.68252776
],
[
5.86939,
0.49195914,
10.54570712
],
[
3.76484158,
6.55978963,
4.91736668
],
[
0.42302312,
1.11031335,
6.01530715
],
[
1.8009407,
7.49039466,
2.98518617
],
[
8.85481296,
4.05945534,
2.68890277
],
[
10.49735747,
3.05762834,
9.5972108
],
[
2.50887054,
2.65306966,
1.67836957
],
[
7.68225517,
3.15934199,
11.11128738
],
[
0.04079998,
2.03007067,
1.00205598
],
[
4.30910993,
10.48047972,
4.02464847
],
[
7.65466601,
2.22920544,
5.23520025
],
[
5.5016134,
8.46988851,
10.69940268
],
[
6.62054299,
2.24222672,
8.37715602
],
[
4.00317319,
3.13556149,
7.23272724
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_18"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6379724364614303832717517
|
6379724364614303832717517075585354167492505516789245285508249676325096161619088385050059144601076575083277388611349829204473761609533446827740107194037862
| 2025-04-16T19:49:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.827857
|
[
[
0.0064234,
-0.43363006,
0.08114563
],
[
-0.62488679,
0.26178664,
0.90641911
],
[
-0.18230249,
0.23407571,
-0.98000514
],
[
-0.44381865,
-0.58357117,
0.27703487
],
[
1.00843232,
-0.32451881,
1.4371581
],
[
-0.19215257,
0.07293454,
1.55124934
],
[
1.42705789,
0.7696376,
0.59120812
],
[
0.4226173,
-0.39734881,
0.0801094
],
[
-0.19586327,
0.72306941,
-0.17451541
],
[
-0.10290509,
-0.05053181,
-0.10516676
],
[
0.00068902,
1.06801842,
-0.38442313
],
[
-0.41431025,
-0.41247349,
-0.48625798
],
[
-0.70226112,
0.19413517,
0.56196958
],
[
0.28805003,
-0.11472696,
0.16173315
],
[
0.45778594,
-0.10901061,
0.41620159
],
[
0.89254796,
0.53674677,
-0.0297496
],
[
-0.44584987,
-0.39356563,
1.21585289
],
[
0.21259537,
0.65563353,
0.66154028
],
[
-0.74069457,
-0.49107568,
-0.05439469
],
[
-0.82810123,
0.13551345,
0.28417173
],
[
0.147035,
0.35861392,
-0.89831758
],
[
2.05092246,
-1.5608251,
0.18539923
],
[
-0.75920137,
0.18151417,
0.24436238
],
[
-0.89211039,
-0.68137998,
-0.05806689
],
[
-0.17212671,
0.96533736,
0.78502099
],
[
0.4462176,
-0.34058728,
-1.33861763
],
[
-0.05059378,
0.18106904,
0.61051281
],
[
-0.80857527,
1.26140205,
0.58359419
],
[
0.78452906,
-0.72703967,
-0.11780065
],
[
-0.34095106,
-1.46840973,
0.25246698
],
[
-0.60606844,
0.78854255,
-0.80007188
],
[
-0.05767504,
0.45160544,
-0.94953178
],
[
-0.13797829,
-0.22196401,
-0.26239641
],
[
0.39532936,
0.2860861,
-0.25727236
],
[
-1.06525701,
0.12013906,
-0.84294803
],
[
0.67733469,
-0.59584193,
0.58655792
],
[
0.21226762,
0.16886693,
0.61569958
],
[
-0.79051213,
-0.03999732,
-0.41450139
],
[
1.2750564,
0.79393537,
-0.75578429
],
[
-0.75536716,
-0.03214933,
-0.90033892
],
[
0.22608201,
-0.38930071,
-0.37888632
],
[
-0.28615556,
1.16309827,
-0.25159282
],
[
0.30992611,
0.03900117,
0.2589702
],
[
0.1160314,
0.13784474,
0.12960462
],
[
-0.10133214,
0.08895326,
0.79823468
],
[
0.11298548,
-0.51946158,
-0.92612977
],
[
-0.09923239,
-0.16952762,
0.56365947
],
[
-0.67791215,
-0.26926017,
-0.9694187
],
[
0.01141492,
0.24825301,
-0.1216366
],
[
0.12071995,
-0.70890124,
0.34996915
],
[
-0.59788114,
0.24969695,
-0.4240928
],
[
-0.81487427,
-0.03498252,
0.69692918
],
[
0.50334546,
-0.67357521,
0.20062409
],
[
1.02802003,
-0.4571294,
0.04093849
],
[
-0.47129068,
0.83928497,
0.32308214
],
[
0.54694275,
-0.07599198,
0.0282705
],
[
0.04374567,
-0.04078876,
-1.05681123
],
[
-0.17543375,
-0.08543704,
-0.1864093
],
[
0.33052278,
0.1016404,
0.55105155
],
[
0.71019274,
-0.34288595,
-0.71931682
],
[
-0.85582761,
0.98743585,
-0.97450395
],
[
0.52150021,
0.34486456,
0.57773863
],
[
-0.75290132,
0.03281718,
-0.29694277
],
[
0.26600331,
-0.6192695,
0.25826387
],
[
-0.30188081,
0.09090779,
0.1848878
],
[
-0.0567709,
0.39556263,
-0.87329482
],
[
-0.23450254,
0.46535985,
0.36940749
],
[
0.28886064,
-0.12905071,
-0.17493243
],
[
0.2788076,
-0.55330514,
0.30725527
],
[
0.45305881,
-0.08066883,
-0.43006129
],
[
0.1890611,
0.05798155,
-0.35000873
],
[
0.4781826,
1.04608346,
-0.14192432
],
[
0.08373885,
-0.09206043,
-0.24799511
],
[
0.23892075,
-0.91512779,
-0.84004348
],
[
-0.09176378,
0.61696726,
-0.17311536
],
[
0.1785372,
-0.47928347,
-0.11546527
],
[
0.13806954,
-0.63049078,
0.0123975
],
[
0.51176923,
0.09414333,
-0.47390559
],
[
-0.25274267,
0.47980491,
0.32687155
],
[
-0.3215189,
0.02581974,
0.00798734
],
[
0.47299313,
0.08708761,
0.77311196
],
[
-0.08629012,
-0.38749694,
0.53122168
],
[
0.41828532,
-0.24437966,
0.41909741
],
[
0.12198122,
0.25285702,
0.98817018
],
[
0.86519658,
0.50790504,
-0.43665164
],
[
-0.07984861,
0.37315406,
0.65655053
],
[
0.25041597,
-0.22476422,
-0.02290015
],
[
-0.59688442,
0.09142864,
0.61650527
],
[
0.14452759,
-0.75295834,
0.6466246
],
[
-0.49747405,
0.26104116,
-0.74426675
],
[
-0.00067555,
0.12432393,
-0.37143026
],
[
-0.77167596,
-0.10896426,
0.01065465
],
[
-1.04344658,
-0.2701882,
-0.1127917
],
[
0.08885766,
-0.40728867,
-0.1386511
],
[
-0.37906509,
-0.4843751,
-0.71915026
],
[
0.0914162,
-0.2628709,
-0.19647299
]
] |
[
[
0.0306468482953412,
-0.0012449588666473194,
-0.0016343799466331597
],
[
-0.0012449588666473194,
0.030006125526906704,
0.0077218185681816685
],
[
-0.0016343799466331597,
0.0077218185681816685,
0.03331945965067474
]
] | true
| null | null | null | null | null | 2.583956
| 0.876817
| null |
CO_4534335203420544803028670
|
4534335203420544803028670562820149632929463222438854103783675219606769951382408253377201863205667603102332522137833933040989461090758217444304950962286028
|
6762754922970206159181899309065849950133431854909471936840600496675269737737970830929532702027070654814961268097953819576185357624438361067339439841050568
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24246194,
1.53167669,
8.53533876
],
[
1.05830153,
10.31291067,
6.47654258
],
[
2.05764623,
5.53039238,
4.09698867
],
[
2.27680485,
7.01093292,
0.96759873
],
[
10.68612286,
5.29737785,
10.07377104
],
[
9.2367796,
8.58283734,
4.71060442
],
[
7.4769978,
0.41709006,
7.93420852
],
[
5.77332844,
2.70488027,
6.24408432
],
[
9.76743561,
2.36515416,
0.18247953
],
[
9.6716983,
0.636156,
5.45820173
],
[
1.36355782,
9.95461146,
9.76035271
],
[
6.09467541,
6.50694135,
4.40260649
],
[
4.51334129,
10.62678773,
5.97721776
],
[
6.23484802,
2.66910925,
10.09346758
],
[
5.22820051,
6.48394587,
9.57459928
],
[
10.80490686,
6.06759506,
7.03209686
],
[
7.46829648,
4.9224353,
1.10701441
],
[
3.91791877,
0.96241082,
3.00017675
],
[
8.3147209,
8.02673368,
8.23107653
],
[
10.29008559,
5.91929668,
2.13175373
],
[
2.37929468,
2.09723916,
6.09849596
],
[
4.0291233,
9.67656309,
0.23244319
],
[
0.59697637,
2.6619339,
3.32947038
],
[
9.33750316,
10.47176412,
11.05135847
],
[
2.83929837,
7.51493231,
6.80004454
],
[
2.81199007,
1.32144826,
11.17780657
],
[
2.94785983,
4.2161172,
8.65556139
],
[
3.81139844,
4.14096489,
0.65275481
],
[
7.15537597,
8.19291633,
0.44585738
],
[
7.46501952,
11.07512311,
2.29288397
],
[
3.54100137,
8.40019727,
3.7477769
],
[
8.60994918,
3.73913573,
4.8650441
],
[
0.80323753,
5.53120165,
8.68414709
],
[
7.6839043,
7.36885168,
5.13763344
],
[
5.93211323,
0.48055708,
6.73829112
],
[
10.65743972,
10.16820421,
5.33215651
],
[
3.67669416,
8.30850993,
1.72453296
],
[
0.38721868,
4.73228612,
3.12830989
],
[
10.1283345,
2.19938912,
4.31755543
],
[
3.647347,
6.21915341,
8.21460562
],
[
9.82383649,
7.82792045,
6.68926396
],
[
7.97579942,
9.81896161,
7.57467847
],
[
1.20998621,
6.37465932,
5.96368869
],
[
8.25438504,
8.83593736,
10.14844456
],
[
9.3912586,
1.04231531,
7.39442112
],
[
1.756836,
8.84132887,
8.02899959
],
[
3.49550087,
6.00307576,
11.01093724
],
[
2.91235211,
0.13770582,
6.84546075
],
[
9.73138883,
4.55100673,
0.5093168
],
[
1.8545033,
3.7046692,
4.91081537
],
[
2.59140903,
3.33011254,
10.48841256
],
[
4.62804518,
1.6917884,
10.50780773
],
[
8.67524218,
0.7701421,
1.11248183
],
[
5.67333609,
3.87521588,
0.77815402
],
[
8.61430777,
9.42388079,
1.31778179
],
[
11.05148967,
9.70373759,
10.89549409
],
[
3.07204825,
5.1365134,
2.329566
],
[
2.270076,
8.60846716,
11.04907171
],
[
6.55346445,
4.28813406,
5.19599672
],
[
10.09932303,
7.36010164,
3.56466914
],
[
8.47330686,
10.46039118,
4.15559282
],
[
1.16121283,
0.82702483,
10.03074186
],
[
3.27475046,
10.78058945,
10.11530325
],
[
9.59001155,
6.38620176,
8.8141197
],
[
9.88305617,
4.65181764,
6.08079818
],
[
8.48044142,
6.73316609,
1.39910191
],
[
6.14311808,
9.84097958,
1.12886266
],
[
6.29902777,
5.81392267,
2.64097412
],
[
5.47031143,
8.28892929,
3.79755011
],
[
2.13618529,
8.97848067,
5.37021372
],
[
9.83774669,
0.89349508,
10.12386295
],
[
6.67578656,
6.03323809,
10.94689706
],
[
4.40628553,
8.81243273,
6.69884831
],
[
0.14741525,
10.7930975,
8.29368011
],
[
4.89252155,
4.26990935,
9.53989245
],
[
1.92281834,
1.32148349,
3.99336203
],
[
1.51119876,
2.89068797,
7.83609948
],
[
0.26436919,
6.31626693,
0.51826737
],
[
3.33330056,
11.1999606,
1.35959327
],
[
5.92940603,
0.90151176,
2.70511853
],
[
4.29126249,
1.77624805,
4.95590835
],
[
6.59429377,
7.12563477,
8.1959335
],
[
6.96720097,
0.70259169,
9.73903537
],
[
3.763751,
6.56287772,
4.82172148
],
[
0.37185456,
1.02556967,
6.34823949
],
[
1.76737611,
7.24711758,
2.96100165
],
[
8.76973041,
4.54575231,
3.0235137
],
[
10.69436375,
3.29991498,
9.66115286
],
[
3.11235993,
2.44250191,
1.60808794
],
[
7.86272404,
3.04017029,
0.03822987
],
[
11.23646657,
2.15166168,
1.57604027
],
[
4.10172635,
10.47414469,
4.02956277
],
[
7.92312403,
1.97204422,
5.51262606
],
[
5.29966664,
8.28964883,
10.59744011
],
[
6.71229298,
2.73402157,
8.06909102
],
[
3.93770799,
3.30490349,
7.07967837
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3586"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6390530526087652658808754
|
6390530526087652658808754506362991844288127340150221504216773591108219377675948727563891353488653551476685836655136056365950912965911526605336702895853315
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.534726
|
[
[
0.01327592,
-0.77382439,
1.32911686
],
[
0.43012751,
1.43091478,
0.00575298
],
[
-0.21641628,
-0.75443975,
-0.00566045
],
[
-0.87879915,
-0.0215774,
0.39917729
],
[
-1.99803112,
-0.7448867,
-0.1462519
],
[
0.80477827,
-0.06184743,
0.35556462
],
[
-0.30108799,
-1.56008517,
1.63640889
],
[
-1.18815376,
0.00707575,
-0.05957269
],
[
0.40822549,
-0.19753351,
-1.03275943
],
[
0.0005623,
1.00642289,
0.05311286
],
[
-0.66885181,
-0.84688049,
1.28559017
],
[
0.37157838,
0.17531853,
-0.23742387
],
[
-0.97683966,
0.46951317,
-0.38865676
],
[
0.47921652,
-0.38323353,
-1.0721609
],
[
-0.14592492,
0.7497833,
1.28662554
],
[
0.23647689,
-0.51512489,
0.61231
],
[
0.62327909,
-0.41348599,
0.00443572
],
[
-0.05919452,
0.21149915,
0.39889246
],
[
1.08167612,
0.72446658,
-0.53575189
],
[
-0.03874767,
-1.40712034,
-0.15927165
],
[
-0.12434489,
0.02420681,
0.77584821
],
[
0.5696892,
-0.39533811,
-0.56711896
],
[
0.84904728,
0.45460912,
-0.18498305
],
[
0.7897816,
0.33960094,
0.2019231
],
[
-0.06269638,
-0.6949654,
-0.49460332
],
[
-0.12187697,
-0.06280628,
-0.41355961
],
[
-0.94035126,
0.30005094,
0.45347617
],
[
-2.76089602,
0.46715406,
-0.22142271
],
[
-0.95187671,
0.36749988,
-0.38644424
],
[
0.61152274,
-0.12164452,
-1.2226284
],
[
-0.39512356,
-1.28445416,
0.0094466
],
[
0.33990356,
-0.28620607,
-0.28733633
],
[
0.96540082,
-0.07728158,
-0.51833695
],
[
-0.02484722,
0.12972367,
-0.1848789
],
[
-0.21066193,
0.23964372,
-0.50116546
],
[
-0.30679672,
-0.49403434,
0.02956694
],
[
-0.1341382,
0.26417535,
-0.01118439
],
[
-0.59288583,
0.35239021,
0.02101067
],
[
-0.27374266,
0.24562851,
-0.05961337
],
[
0.34444245,
-0.28930865,
0.82021345
],
[
-0.29000861,
0.54418266,
-1.02684684
],
[
0.06768787,
-0.25638926,
-0.01924797
],
[
0.88907826,
-0.35088961,
-0.35701005
],
[
-0.130362,
0.44789082,
1.02687845
],
[
0.81204622,
0.69619104,
-1.47188855
],
[
0.46938504,
-0.39159114,
0.18885507
],
[
0.2191673,
-0.15433181,
0.18872258
],
[
-0.01269014,
-0.14649304,
0.24978202
],
[
0.66953353,
0.91364049,
0.41091807
],
[
0.09166386,
-0.43042114,
0.35633601
],
[
1.05201361,
-0.35186517,
0.06812644
],
[
-0.0949618,
-0.16657061,
0.2264447
],
[
-1.08798348,
-1.00088366,
-0.27308585
],
[
1.38218793,
-0.1402214,
0.71033711
],
[
1.17816299,
0.0177007,
-0.37195797
],
[
-0.22535311,
0.31865518,
-0.7986743
],
[
0.81300722,
-1.15562597,
-0.82376326
],
[
-0.50137952,
0.42599086,
-0.10216267
],
[
0.32267832,
0.06486833,
-0.88755488
],
[
0.00312194,
1.02285904,
1.12373942
],
[
-0.17781203,
0.05596383,
0.01007785
],
[
-0.08878493,
0.21430581,
-0.19712298
],
[
0.62450907,
-0.07588772,
0.57073655
],
[
-0.3301414,
0.99148212,
-0.23564573
],
[
-0.21241768,
-0.31767058,
-0.68084383
],
[
-0.23027611,
-0.09751415,
-0.05487681
],
[
-0.05643875,
-0.18836707,
-0.33314237
],
[
-0.08989919,
-0.73904148,
-0.06271909
],
[
-0.07522471,
0.4956954,
0.67921139
],
[
0.22015039,
0.57374878,
0.38650113
],
[
-0.53242432,
0.14951742,
1.74889279
],
[
-0.79264981,
-0.51956824,
-0.29787351
],
[
-0.50150664,
-0.38687999,
0.17532811
],
[
0.71697958,
-0.12839512,
-0.89881729
],
[
0.75048815,
0.07485618,
-0.2038157
],
[
-0.84601905,
0.13525703,
0.00606963
],
[
-0.24249665,
-0.31250002,
-0.56113832
],
[
-0.10990683,
0.21594583,
-0.32328922
],
[
-0.34316573,
0.25230411,
0.45316024
],
[
0.21302148,
0.47552445,
0.11554497
],
[
1.00392423,
-0.42519644,
-0.33209774
],
[
-0.71301505,
-0.44023158,
-0.58875653
],
[
-0.16587467,
-0.21923391,
0.26213744
],
[
-0.8708605,
0.14605375,
-0.26810135
],
[
0.07593089,
-0.25062738,
-0.3302617
],
[
-0.06435313,
0.8018702,
0.7570361
],
[
0.36778581,
0.26614977,
0.91618877
],
[
0.56997351,
-0.42509898,
-0.19200486
],
[
-0.37845497,
0.2899188,
0.62357305
],
[
-0.40089744,
0.0418671,
-0.17499871
],
[
0.55289637,
0.50449973,
-0.18080282
],
[
0.41395806,
1.29487793,
-0.23533716
],
[
-0.00634683,
0.21300459,
-0.03452536
],
[
0.18129208,
0.41394737,
0.24421619
],
[
-0.00253983,
0.21677945,
0.14578945
],
[
0.39850242,
0.1882579,
-0.21619754
]
] |
[
[
0.04027798041877407,
0.0017464820130771942,
-0.00034480037520717266
],
[
0.0017464820130771942,
0.04284967475416054,
0.005061290013051725
],
[
-0.00034480037520717266,
0.005061290013051725,
0.041922684008746706
]
] | true
| null | null | null | null | null | 2.80888
| 0.919599
| null |
CO_3926206446721297438260045
|
3926206446721297438260045323704256342099969608771666992641893650069858547609022837836473702263103590369839062672522113144782964980106235193895411750939097
|
10016758212551902887855901372318514400640328803370746648239105097658270814601800538825378278852364516241068895638492373529145520655786172051705536851830061
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28469681,
1.5904782,
8.27427203
],
[
1.01450262,
10.24242727,
6.33049424
],
[
1.94769962,
5.70931783,
3.94521721
],
[
2.31046449,
7.2879784,
0.70232488
],
[
0.01530849,
5.09471177,
10.18873449
],
[
9.09664665,
8.41419096,
4.79558115
],
[
7.84370694,
0.51836515,
8.26560651
],
[
5.87110314,
2.57186125,
6.62609673
],
[
9.67904007,
2.39858925,
0.10493861
],
[
9.73760433,
0.58077489,
5.21011118
],
[
1.30756548,
10.03910137,
9.60337272
],
[
5.78305996,
6.43208927,
4.51095654
],
[
4.69218506,
10.69977508,
6.08849876
],
[
5.85010892,
2.42486327,
10.56000784
],
[
5.20056547,
6.41436068,
9.63132907
],
[
10.76830651,
6.03490942,
6.96537158
],
[
7.27793679,
4.7341078,
1.3414252
],
[
4.10887575,
0.88143036,
3.12051448
],
[
8.45705961,
7.76329137,
8.59803049
],
[
10.24022979,
5.83635938,
2.02407179
],
[
2.49336468,
2.13730941,
5.87536736
],
[
4.66853496,
10.1465182,
0.09934238
],
[
0.81618982,
2.56513864,
2.94713247
],
[
9.28350856,
10.34037294,
11.08862873
],
[
2.88211387,
7.7173378,
6.66928045
],
[
2.34595805,
1.27979618,
0.07374394
],
[
2.84687002,
4.30954929,
8.5191912
],
[
3.61986547,
4.28009507,
0.56926078
],
[
7.19722179,
7.99934653,
0.67878559
],
[
7.53456892,
11.08297993,
2.45486902
],
[
3.54988635,
8.57535247,
3.35548654
],
[
8.17648531,
4.07528941,
4.73047531
],
[
0.82180225,
5.27749142,
8.31698194
],
[
7.33435853,
7.56612307,
5.04126632
],
[
6.24169741,
0.37585797,
6.90461936
],
[
10.61080321,
10.03518746,
5.32022536
],
[
3.46784861,
8.87527243,
1.37833326
],
[
0.38190308,
4.62183274,
2.99424573
],
[
10.69357215,
1.58996678,
3.86632501
],
[
3.56608001,
6.24304699,
7.95611682
],
[
9.58803239,
7.70544562,
6.77825691
],
[
8.07810776,
9.87863357,
8.37878884
],
[
1.01655508,
6.5858127,
5.83787051
],
[
8.50627688,
8.41016229,
10.48954925
],
[
9.36211264,
1.03961299,
7.2325897
],
[
1.65996052,
8.94159789,
7.7440113
],
[
3.75213809,
6.26282532,
11.17535848
],
[
2.87813335,
0.04322348,
6.54592441
],
[
9.85880187,
4.41753974,
0.35157863
],
[
2.08688327,
3.80471072,
4.75988309
],
[
1.87365874,
4.33529173,
10.4502109
],
[
3.77049514,
2.34286293,
10.58653565
],
[
8.97963108,
0.67787752,
1.20795301
],
[
5.42636354,
3.74065265,
0.89468922
],
[
8.42297273,
9.46322628,
1.47542898
],
[
11.14308988,
9.92710807,
11.11068872
],
[
2.93574865,
5.38292604,
2.20684509
],
[
1.9430442,
8.25478576,
10.39328931
],
[
6.48605702,
4.34587331,
5.95992399
],
[
9.94435335,
7.1266738,
3.55505126
],
[
8.39569615,
10.46524612,
4.21182172
],
[
0.98852861,
0.93362243,
9.94052804
],
[
3.02728848,
10.8395916,
10.2596807
],
[
9.91696099,
6.21048835,
8.96669998
],
[
9.5869647,
4.80003978,
5.9838204
],
[
8.37259497,
6.57523305,
1.53231964
],
[
6.08514261,
9.8796436,
1.55014443
],
[
6.61542441,
5.10981361,
3.34446595
],
[
5.25035409,
7.50060371,
2.96019918
],
[
2.19977749,
8.95780639,
5.1037105
],
[
9.27624337,
0.7302776,
9.78608632
],
[
6.63179414,
6.10028342,
11.23651347
],
[
4.60251132,
8.86122276,
6.66968117
],
[
0.01925752,
10.78413571,
8.18202308
],
[
4.60549235,
4.44054791,
9.69791261
],
[
2.25885714,
1.30313971,
3.90948494
],
[
1.61400469,
2.75886547,
7.80160055
],
[
0.35495348,
6.30935386,
0.60655313
],
[
3.6111842,
0.15975823,
1.32417608
],
[
6.04411468,
1.00729793,
2.78395158
],
[
4.47206275,
1.68495124,
5.20990385
],
[
6.81534385,
6.84322781,
8.54910235
],
[
5.92069588,
0.45897394,
10.66754092
],
[
3.77349283,
6.61595101,
4.97932585
],
[
0.4626642,
1.06043058,
6.22214623
],
[
1.87798244,
7.46522096,
2.8061268
],
[
8.83039562,
4.19515187,
2.68910194
],
[
10.52706989,
3.13314285,
9.62312081
],
[
2.70541378,
2.62337434,
1.62364772
],
[
7.67570533,
2.98857155,
0.14334035
],
[
0.11458515,
1.9412675,
1.16575213
],
[
4.31356369,
10.33805129,
4.08064885
],
[
8.07819511,
2.15582484,
5.11909716
],
[
5.44982806,
8.37550848,
10.6214395
],
[
6.6081062,
2.31309283,
8.567502
],
[
4.00477813,
3.13443612,
7.21439512
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_107"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6393527437227465078499074
|
6393527437227465078499074593162338954299072503642252283307951282673102254834654775254551607912938953291235025555163674294239556330318190079821047490210923
| 2025-04-16T17:49:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.487642
|
[
[
0.08364922,
-0.71783437,
1.22189804
],
[
0.38635838,
1.54956267,
-0.14299196
],
[
-0.33525349,
-0.71441224,
0.05296281
],
[
-1.03073728,
0.18625645,
0.30819996
],
[
-2.01536587,
-0.60099069,
-0.29029937
],
[
0.86530699,
-0.1144624,
0.35019934
],
[
-0.06783479,
-1.43745974,
1.52562609
],
[
-1.1706737,
-0.08139036,
-0.00893902
],
[
0.26154658,
-0.24857699,
-1.08034322
],
[
-0.04567151,
1.04304282,
0.00523594
],
[
-0.60049154,
-0.97117102,
1.31005141
],
[
0.42113617,
0.31842288,
-0.29435648
],
[
-0.94950304,
0.38856946,
-0.27984632
],
[
0.61883406,
-0.20099008,
-1.11166878
],
[
-0.01840131,
0.85239833,
1.30256765
],
[
0.15530728,
-0.5230534,
0.59569897
],
[
0.73878738,
-0.42746385,
-0.10104436
],
[
-0.04834029,
0.1870715,
0.30253092
],
[
0.94403805,
0.55716682,
-0.65436144
],
[
-0.10595313,
-1.40270511,
-0.17944332
],
[
-0.27776189,
0.0442899,
0.92768103
],
[
0.53721038,
-0.49132147,
-0.56985307
],
[
0.78409724,
0.5257036,
-0.00078094
],
[
0.87338551,
0.31839987,
0.29317714
],
[
-0.06771963,
-0.64534621,
-0.48083805
],
[
-0.04463969,
-0.08767581,
-0.2902449
],
[
-1.01915524,
0.27948426,
0.47701796
],
[
-2.46826527,
0.37535333,
-0.21891172
],
[
-0.97504576,
0.35078278,
-0.34257535
],
[
0.65541255,
-0.11848265,
-1.07446202
],
[
-0.40534347,
-1.13252317,
0.03050364
],
[
0.46858081,
-0.48891157,
-0.36164212
],
[
1.02726672,
-0.20262177,
-0.2834057
],
[
-0.09568417,
0.06003136,
-0.16896914
],
[
-0.45949243,
0.14228074,
-0.67681585
],
[
-0.20299988,
-0.6709341,
0.0990239
],
[
-0.06633145,
0.31813059,
-0.16887953
],
[
-0.49875762,
0.2123603,
0.06475966
],
[
-0.159742,
0.34737977,
-0.18758387
],
[
0.36275263,
-0.26775562,
0.79091585
],
[
-0.43636102,
0.75696874,
-1.24547061
],
[
0.08046991,
-0.28781289,
0.02594179
],
[
0.99232744,
-0.37475315,
-0.42870151
],
[
-0.08652916,
0.51014186,
1.12535427
],
[
0.75172636,
0.6265607,
-1.10606337
],
[
0.50635462,
-0.4588205,
0.19656852
],
[
0.34430796,
-0.36966375,
0.15165175
],
[
0.08438208,
-0.25780825,
0.25831069
],
[
0.7557739,
1.06361979,
0.39556592
],
[
0.10652415,
-0.19708672,
0.32822642
],
[
1.16692917,
-0.39246655,
0.16956927
],
[
-0.03739063,
-0.14905428,
0.21733666
],
[
-1.00089884,
-1.01649134,
-0.23581915
],
[
0.94421062,
-0.13632256,
0.61484582
],
[
1.18900112,
-0.09712459,
-0.59572695
],
[
-0.38695737,
0.36508207,
-0.75794974
],
[
0.86427876,
-1.14741187,
-0.86601585
],
[
-0.49901208,
0.40392565,
0.01261538
],
[
0.22231369,
0.24365171,
-0.85953558
],
[
0.00625835,
1.15750642,
1.26998093
],
[
-0.2644025,
0.06352634,
-0.05429517
],
[
-0.28587556,
0.33393753,
-0.32281618
],
[
0.73011609,
0.01495049,
0.67606722
],
[
-0.23489002,
0.87632805,
-0.02122779
],
[
-0.2909303,
-0.38687026,
-0.75171922
],
[
-0.11212932,
-0.13572766,
-0.02443145
],
[
0.04601485,
-0.16254649,
-0.29932304
],
[
-0.1989005,
-0.69222786,
0.13837398
],
[
-0.0106262,
0.31775083,
0.76057645
],
[
0.24032511,
0.58656759,
0.45941462
],
[
-0.49807516,
0.14649797,
1.59169388
],
[
-0.86394664,
-0.45220107,
-0.43094804
],
[
-0.61484888,
-0.28061934,
0.10531895
],
[
0.65473907,
-0.11542355,
-0.92265191
],
[
0.66562257,
0.01742015,
-0.12887852
],
[
-0.76355065,
-0.07117697,
-0.19558254
],
[
-0.40481519,
-0.24038849,
-0.43802206
],
[
-0.13052107,
0.18493905,
-0.45645372
],
[
-0.35425682,
0.34072993,
0.5475376
],
[
0.05711841,
0.49644015,
0.14383993
],
[
1.10306012,
-0.54431591,
-0.43365392
],
[
-0.67777411,
-0.38915266,
-0.50365692
],
[
-0.22513083,
-0.37014026,
0.26539256
],
[
-0.72422056,
0.09505045,
-0.36856188
],
[
0.04985151,
-0.3102973,
-0.22232518
],
[
-0.19621499,
0.59065832,
0.84212895
],
[
0.33437915,
0.27611094,
0.97993845
],
[
0.56973213,
-0.51538894,
-0.16216288
],
[
-0.4025082,
0.24474956,
0.55241152
],
[
-0.48809904,
0.02113442,
-0.18379029
],
[
0.53823678,
0.46118951,
-0.25988628
],
[
0.427907,
1.42646493,
-0.20054207
],
[
-0.01092956,
0.39514985,
-0.11376065
],
[
0.11273551,
0.46875663,
0.20573472
],
[
-0.06830027,
0.31921529,
0.27581336
],
[
0.65193982,
0.17924995,
-0.38499241
]
] |
[
[
0.04055330415916153,
0.0020672272501056836,
-0.0002617323549451209
],
[
0.0020672272501056836,
0.04212331810602838,
0.004865447266424124
],
[
-0.0002617323549451209,
0.004865447266424124,
0.04146774344193452
]
] | true
| null | null | null | null | null | 2.506221
| 0.939247
| null |
CO_1039925535626438815794358
|
10399255356264388157943585290328693190509068829758521754529297738867341531052170063677202960657529045916235815245739263093335064764700614440695693831933668
|
10785603066886986331987588219067637395538731675089677933764865161756578981178714350089430713699509050394602132180371726255101693122375529522227047104187494
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28510739,
1.58726831,
8.27359237
],
[
1.01428226,
10.2408511,
6.33129558
],
[
1.94970983,
5.70578641,
3.94355811
],
[
2.31194798,
7.28539345,
0.7025457
],
[
0.01109084,
5.09000367,
10.18871341
],
[
9.09547358,
8.41714514,
4.79369115
],
[
7.84200433,
0.51802311,
8.26756539
],
[
5.8665183,
2.57249526,
6.63073494
],
[
9.68480534,
2.39776854,
0.1074711
],
[
9.73726128,
0.58518525,
5.20973742
],
[
1.30615552,
10.03894638,
9.60213508
],
[
5.77981993,
6.42941436,
4.50833545
],
[
4.69690438,
10.69746226,
6.0887982
],
[
5.84901924,
2.42171275,
10.56400865
],
[
5.1996284,
6.41038491,
9.62598412
],
[
10.77066907,
6.03621323,
6.96419161
],
[
7.27481562,
4.73313187,
1.34533186
],
[
4.10897885,
0.88435735,
3.12386542
],
[
8.45906018,
7.76860425,
8.59694399
],
[
10.23663118,
5.83448751,
2.02420729
],
[
2.49684444,
2.13704294,
5.8744014
],
[
4.66766281,
10.14644614,
0.09913369
],
[
0.81851113,
2.56831907,
2.94778811
],
[
9.28485927,
10.33976137,
11.08961689
],
[
2.880092,
7.71634431,
6.66951894
],
[
2.34552186,
1.27952507,
0.07378529
],
[
2.84724016,
4.31166849,
8.51701287
],
[
3.61846922,
4.28304607,
0.57116052
],
[
7.19734358,
7.99935401,
0.67390731
],
[
7.53205376,
11.0835055,
2.45134429
],
[
3.54898021,
8.57464494,
3.3564133
],
[
8.17746373,
4.07584694,
4.73503331
],
[
0.81494005,
5.2824745,
8.30389733
],
[
7.33664913,
7.56596503,
5.03744169
],
[
6.25451566,
0.37933592,
6.90912773
],
[
10.61079448,
10.04974072,
5.31342321
],
[
3.46092535,
8.87845739,
1.38324394
],
[
0.37566775,
4.6358594,
2.99304616
],
[
10.69167808,
1.59076359,
3.86523194
],
[
3.56013347,
6.24425336,
7.96051472
],
[
9.60408036,
7.70561183,
6.79182144
],
[
8.07868704,
9.88127041,
8.36742246
],
[
1.01368168,
6.59755272,
5.8382343
],
[
8.50303946,
8.414994,
10.48502094
],
[
9.35716718,
1.04973628,
7.2187528
],
[
1.66021317,
8.94762453,
7.74202648
],
[
3.75050664,
6.27076915,
11.17629045
],
[
2.8776523,
0.04810323,
6.53354087
],
[
9.85823686,
4.4070956,
0.34946941
],
[
2.07344371,
3.79293105,
4.75042779
],
[
1.86659975,
4.3438375,
10.4423883
],
[
3.76436495,
2.3529545,
10.59000974
],
[
8.96915419,
0.68103983,
1.20233276
],
[
5.43868839,
3.74619563,
0.89815391
],
[
8.41968693,
9.46834531,
1.48930191
],
[
11.14831654,
9.91739004,
11.10737891
],
[
2.93043951,
5.37815913,
2.20841786
],
[
1.94850765,
8.24809578,
10.38285524
],
[
6.49439319,
4.33071289,
5.95536306
],
[
9.93412242,
7.12072851,
3.546595
],
[
8.40002857,
10.46051082,
4.2113316
],
[
1.00105909,
0.9216582,
9.94618092
],
[
3.02923467,
10.83042146,
10.2484785
],
[
9.907286,
6.21724937,
8.95251606
],
[
9.58748076,
4.8031332,
5.98489353
],
[
8.3654458,
6.5772087,
1.52913865
],
[
6.07547046,
9.88461466,
1.54827822
],
[
6.61969418,
5.11692834,
3.33341737
],
[
5.24834899,
7.51445454,
2.96541848
],
[
2.2003016,
8.95782022,
5.10042255
],
[
9.27835871,
0.72791313,
9.79689448
],
[
6.63231767,
6.0958078,
11.2441684
],
[
4.61500895,
8.85787839,
6.67742753
],
[
0.02278259,
10.78884903,
8.18129663
],
[
4.61464572,
4.44545916,
9.68873318
],
[
2.26040339,
1.31991843,
3.92006221
],
[
1.62467271,
2.74555619,
7.79919075
],
[
0.35788002,
6.30667896,
0.61877307
],
[
3.61388562,
0.15877471,
1.32018887
],
[
6.04580528,
1.01145418,
2.78613807
],
[
4.469903,
1.70615858,
5.21733593
],
[
6.81345726,
6.84158831,
8.5380915
],
[
5.92895297,
0.46695606,
10.67041477
],
[
3.7676538,
6.61005511,
4.99143725
],
[
0.46390026,
1.06788565,
6.21606826
],
[
1.8933478,
7.47310055,
2.80436812
],
[
8.83339421,
4.19146467,
2.68544533
],
[
10.53300669,
3.13866261,
9.61830065
],
[
2.71537823,
2.62676063,
1.63165046
],
[
7.68285586,
2.98716669,
0.13856902
],
[
0.12553109,
1.94164285,
1.16794768
],
[
4.31690228,
10.33673105,
4.08355058
],
[
8.07859697,
2.14813434,
5.12050633
],
[
5.46321596,
8.36981594,
10.63199581
],
[
6.61154324,
2.30370233,
8.56421722
],
[
3.99384659,
3.13210575,
7.23467286
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_109"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6398958775628701359482528
|
6398958775628701359482528657662161372288468809982827885640987060543651515591635438613721892405827925940706312646046691290873184934292690308011652161031985
| 2025-04-16T18:57:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.185211
|
[
[
-0.37435225,
-0.19486163,
0.10559064
],
[
0.00709074,
0.56893168,
-0.13064575
],
[
0.48254653,
0.05288615,
0.01598504
],
[
1.27144429,
-0.28708866,
0.68241525
],
[
-0.36581058,
-0.5696941,
0.7716435
],
[
-0.84003846,
-0.14401577,
0.9287495
],
[
-0.37622216,
-0.66769917,
0.82810355
],
[
-1.25006412,
0.80882415,
0.87069581
],
[
0.34077163,
0.49883129,
-0.29751064
],
[
0.92400694,
-1.67442631,
-0.49797276
],
[
-0.11581579,
0.93679499,
-0.61438093
],
[
0.84715176,
-0.31061592,
0.36199952
],
[
-0.27595181,
0.64590006,
-0.16710142
],
[
-0.41492111,
-0.3207182,
-0.91398679
],
[
0.64766253,
-0.45612065,
0.37837365
],
[
-1.49599013,
-0.49067459,
-2.17257014
],
[
0.2634218,
0.75681168,
0.51403264
],
[
0.43003711,
-1.2101546,
0.66630586
],
[
-0.55580595,
-0.1395832,
0.36429272
],
[
-0.05767594,
-0.27231635,
-0.36344658
],
[
0.94689559,
-0.71582502,
0.09273687
],
[
-0.43143236,
-1.52333218,
0.99398278
],
[
-0.33347706,
-0.30534808,
0.31832132
],
[
0.92341853,
-0.96599893,
-1.68290799
],
[
-0.46202365,
1.07456746,
-0.32229624
],
[
-0.63626892,
0.20444378,
-1.23638996
],
[
0.53958203,
-0.22617088,
0.19817724
],
[
-0.82034944,
-0.25532339,
-1.05019748
],
[
-0.96830442,
-1.16059328,
0.2252556
],
[
-0.76001756,
-0.43722583,
0.13434526
],
[
1.42988713,
0.35331514,
1.43380818
],
[
0.97497751,
1.03870497,
0.27662818
],
[
-0.34704148,
-0.36118913,
0.6855496
],
[
0.50124045,
0.21578897,
-0.18655761
],
[
-0.21162043,
0.09575899,
-0.50477646
],
[
-0.32755364,
-0.14034468,
0.08891873
],
[
-0.27879255,
0.30529315,
-1.48324748
],
[
0.66145852,
-0.40425151,
0.91135622
],
[
0.26382579,
0.67884434,
-0.39745502
],
[
-0.08357298,
0.21575616,
0.41481542
],
[
-0.06673188,
0.12148143,
-0.15550584
],
[
-0.06215265,
-0.13753774,
-0.0716995
],
[
0.4662922,
0.24601079,
-0.79859469
],
[
-0.49379225,
0.24642815,
0.16689651
],
[
-1.12506301,
0.88320062,
0.82579668
],
[
0.03891688,
-1.27751196,
-0.09044192
],
[
-0.48015844,
0.20662128,
0.46312311
],
[
0.70638689,
-0.26605397,
0.24057154
],
[
0.03810744,
-1.11409189,
0.02269547
],
[
-0.4446247,
0.46955844,
-0.20936313
],
[
-0.15759163,
0.07303078,
0.0868089
],
[
-0.0378737,
-0.13177815,
0.12531007
],
[
-0.13667311,
1.05474862,
1.12206515
],
[
0.05686756,
-0.35910124,
0.15423541
],
[
0.72193721,
0.2479114,
1.1240501
],
[
-0.53904858,
-0.3194125,
0.56400553
],
[
-0.11232231,
0.5504833,
-0.1227989
],
[
0.02033557,
0.43845936,
-0.0172225
],
[
0.12494252,
-0.4347996,
0.04545509
],
[
-0.01716443,
-0.16069365,
-0.57955617
],
[
0.08467246,
0.06185825,
-0.84075949
],
[
0.17434965,
0.12370208,
0.15315459
],
[
0.28316661,
0.51527893,
-0.38099597
],
[
-0.19099858,
0.34183084,
0.50097118
],
[
0.27370749,
0.2173102,
-0.16747329
],
[
-0.49584951,
0.16760756,
-0.32211748
],
[
-0.70921762,
0.38221034,
-0.27617785
],
[
-0.01597412,
0.08995029,
0.48236162
],
[
-0.4646126,
0.92643803,
-0.48849729
],
[
0.17145346,
-0.38383595,
-0.69766451
],
[
0.04241983,
1.10539741,
-0.31557519
],
[
-0.71465638,
0.58845944,
-1.1356195
],
[
-0.38045154,
-1.18164076,
0.43754447
],
[
-0.40945207,
-0.8242772,
0.23428814
],
[
0.03452943,
0.30274471,
-0.72731748
],
[
-0.33328083,
-0.11852409,
-0.00021947
],
[
0.81995414,
0.61429097,
0.15548922
],
[
0.69520341,
0.55469849,
-0.14495166
],
[
0.21295224,
0.25092447,
0.99384518
],
[
0.12295323,
-0.15507014,
-0.12449895
],
[
0.85553016,
0.37228566,
-0.00491033
],
[
1.47758397,
0.57210834,
-0.49522883
],
[
0.69050315,
0.40308349,
-0.16053378
],
[
-0.73090053,
0.02854426,
0.17261398
],
[
0.07527665,
0.36728402,
-0.34989843
],
[
0.24122977,
-0.37733947,
0.05684091
],
[
0.24735649,
-0.99310857,
0.96216175
],
[
0.24986854,
-0.38416785,
0.35517215
],
[
0.46848146,
-0.06497586,
-0.15208106
],
[
0.93537215,
-0.85399303,
0.02461603
],
[
-0.75507902,
0.31414858,
-1.28141506
],
[
-0.16049263,
0.70141549,
-0.61771304
],
[
-0.72480641,
0.38776657,
0.19095697
],
[
0.15601305,
1.37598323,
0.94909758
],
[
0.08765961,
-0.77580665,
-0.41422849
],
[
-0.53421127,
-0.13710711,
0.30258634
]
] |
[
[
0.03231126239637113,
-0.004629107829757692,
0.002531156501319483
],
[
-0.004629107829757692,
0.024432350873060497,
0.01075222854731098
],
[
0.002531156501319483,
0.01075222854731098,
0.025320960150912224
]
] | true
| null | null | null | null | null | 2.68306
| 0.942647
| null |
CO_1563533980110889043135549
|
156353398011088904313554948229359311817272550088494720972666588862396050790551727541808802741497351650912706242895566437419932243511068703605382386126917
|
12597500818579351621335374202504297296826702025417978339977447086496589036413183848537709303359788267832227483534901168715465908633973574594135597937834259
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02594456,
1.46930831,
8.59505898
],
[
1.04298069,
10.25950543,
6.46038494
],
[
1.81437981,
5.67239324,
4.09440451
],
[
2.12178736,
7.01151345,
0.86826293
],
[
10.79545778,
5.2520312,
10.22768333
],
[
9.21301541,
8.66299437,
4.8650288
],
[
7.60799982,
0.55235006,
7.92402677
],
[
5.8828349,
2.56125022,
6.18525891
],
[
9.67112615,
2.33233868,
0.15883022
],
[
9.79953393,
0.85516121,
5.45073748
],
[
1.47814524,
9.89987546,
9.76542167
],
[
5.9002807,
6.56099407,
4.3689277
],
[
4.45447861,
10.71499361,
5.92404172
],
[
6.23273313,
2.61310943,
10.16539572
],
[
5.17876821,
6.27660557,
9.60385468
],
[
10.97346044,
6.02404416,
7.25406656
],
[
7.377132,
4.89159547,
1.21972906
],
[
3.85098865,
1.01348296,
2.99710927
],
[
8.2079767,
7.96428225,
8.03918327
],
[
10.11941837,
6.13319169,
2.203423
],
[
2.30911242,
2.16022569,
5.95540939
],
[
4.34389562,
9.57662353,
0.20328682
],
[
0.69658284,
2.79966454,
3.1594972
],
[
9.37048303,
10.44329047,
11.02507108
],
[
3.00949723,
7.53625339,
6.82015416
],
[
2.88010129,
1.22983694,
11.26267488
],
[
2.83991504,
4.12491862,
8.66270218
],
[
3.79444694,
4.17861865,
0.858827
],
[
7.34985146,
8.09837735,
0.23473346
],
[
7.46805187,
10.94231856,
2.29050658
],
[
3.28747434,
8.48525489,
3.62366155
],
[
8.60572926,
3.84118372,
4.83107822
],
[
0.9852129,
5.36861716,
8.7203986
],
[
7.5382824,
7.4922953,
5.2299004
],
[
5.97930648,
0.47569341,
6.71829299
],
[
10.61710538,
10.22029069,
5.38323908
],
[
3.62433464,
8.32480704,
1.68653013
],
[
0.19214318,
4.84703884,
3.01423717
],
[
10.2892727,
2.39956586,
4.26792996
],
[
3.65184245,
6.05437302,
8.10073672
],
[
9.87663424,
7.75385181,
6.7691058
],
[
7.92241299,
9.85951189,
7.58461358
],
[
1.29554199,
6.31974453,
6.15607104
],
[
8.52248708,
8.67780243,
9.98894544
],
[
9.58465075,
0.91194616,
7.41594364
],
[
1.89260719,
8.93398159,
7.9347673
],
[
3.51707359,
5.91784933,
11.13554304
],
[
2.71936974,
0.13384437,
6.56483706
],
[
9.56798351,
4.81252528,
0.49597614
],
[
1.89046092,
3.76524469,
4.8168875
],
[
2.61515475,
3.33350109,
10.53273852
],
[
4.69480105,
1.62892593,
10.78395308
],
[
8.70241452,
0.58892231,
0.99061766
],
[
5.66568853,
3.78293351,
1.00410243
],
[
8.54354668,
9.4394962,
1.1785032
],
[
11.20670871,
9.85802206,
10.9309139
],
[
2.87104128,
5.09531689,
2.38340743
],
[
2.23607103,
8.31333088,
10.77871339
],
[
6.64022559,
4.27358012,
5.26484311
],
[
10.17095128,
7.4946088,
3.71476009
],
[
8.34059545,
10.48240688,
4.11047084
],
[
1.27694907,
0.84092631,
10.08742383
],
[
3.30854221,
10.64189387,
10.20489722
],
[
9.73710867,
6.22286736,
8.88432247
],
[
9.78635154,
4.72648278,
6.19552892
],
[
8.44570252,
6.92079943,
1.46559006
],
[
6.19182744,
9.68065884,
1.1165906
],
[
6.16731245,
5.80893235,
2.62143268
],
[
5.27966556,
8.24132762,
3.80428858
],
[
2.08828202,
8.88342834,
5.38466841
],
[
9.88692737,
0.83083338,
10.10444421
],
[
6.82875861,
6.06643616,
11.06453145
],
[
4.50488469,
8.93867837,
6.63428788
],
[
0.3503121,
10.83170884,
8.25168974
],
[
4.94065016,
4.19805733,
9.73430619
],
[
1.93010528,
1.37243203,
3.9350699
],
[
1.46464846,
2.76012021,
7.82643096
],
[
0.21643759,
6.3124909,
0.54438312
],
[
3.39591423,
11.1480384,
1.33460244
],
[
5.88860005,
0.77899603,
2.7263398
],
[
4.27304015,
1.64580187,
5.00556339
],
[
6.5006428,
6.88402926,
8.28773165
],
[
6.98325483,
0.58395645,
9.75050518
],
[
3.69101924,
6.59061326,
4.85914967
],
[
0.41559671,
1.09301936,
6.24178329
],
[
1.59411487,
7.39581828,
2.92976449
],
[
8.68162434,
4.78254673,
2.99407307
],
[
10.58627643,
3.27707642,
9.80293155
],
[
2.90176679,
2.41743607,
1.73032893
],
[
7.7855562,
3.15283769,
11.30536361
],
[
11.15463651,
2.14512589,
1.56877712
],
[
3.83713409,
10.44557088,
4.03450642
],
[
8.01283753,
1.95810502,
5.47588478
],
[
5.29971343,
8.0889481,
10.46867229
],
[
6.70937041,
2.66505474,
8.07042984
],
[
3.98248702,
3.21583883,
7.04523903
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3737"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6398597323795217393525589
|
63985973237952173935255891226511018696678570780415372100028976873325379230618974254949120186458108408906652665812779423692037532119918995654291914535874
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.716617
|
[
[
0.49227596,
0.84507812,
-0.51108
],
[
-0.72297794,
0.75633626,
0.36862222
],
[
-0.09507275,
-0.602202,
0.96015858
],
[
0.86312825,
0.83826505,
1.28159956
],
[
-0.34694705,
0.00843562,
-1.02815066
],
[
-0.65225616,
-0.23385841,
-0.06751475
],
[
0.13062544,
-0.75178986,
0.92381788
],
[
-0.52531396,
-0.80471282,
-0.19397118
],
[
1.62092124,
0.13214854,
-0.90869117
],
[
-0.44105818,
-0.58298262,
0.96003744
],
[
1.42776727,
-0.62439674,
-1.10918418
],
[
0.26042621,
1.329231,
-0.04717189
],
[
-0.74337622,
-0.59689173,
-1.10146953
],
[
-0.38239124,
0.01855667,
-1.62462628
],
[
0.81898581,
-0.33713767,
-0.93635079
],
[
-0.95596997,
-0.65513903,
0.15221542
],
[
0.91276785,
0.95943727,
0.13882874
],
[
-0.58667751,
-0.49577395,
1.05926674
],
[
-1.08920665,
-0.00026606,
0.35939991
],
[
-0.40831052,
-0.48753307,
0.27285241
],
[
-0.82838383,
0.34050984,
0.26881994
],
[
2.41142252,
-0.39317016,
0.45128437
],
[
0.0677953,
0.15753916,
-0.1466035
],
[
-1.6604248,
0.69081434,
-0.74264541
],
[
-0.12474876,
0.21893986,
0.89549196
],
[
0.27423367,
0.91052891,
-0.3784191
],
[
-0.5844786,
0.08926531,
1.09751178
],
[
-0.70452525,
-0.51147731,
-0.46248232
],
[
-0.63282194,
-0.80425863,
0.25564153
],
[
-0.72264591,
-0.43718375,
0.25308396
],
[
0.75498705,
1.04875842,
-0.79568709
],
[
1.02828506,
1.06045118,
-0.74804132
],
[
0.84758016,
0.1391633,
-0.22082222
],
[
0.02067476,
0.06877647,
0.39468796
],
[
-0.99327694,
-0.07853273,
-0.46781431
],
[
1.41124548,
0.09139887,
0.66421488
],
[
-1.09968477,
-1.11869243,
0.60944453
],
[
0.00626216,
-0.59858931,
-0.52013597
],
[
0.21392687,
0.47777472,
-0.54578555
],
[
-0.31789131,
0.17065423,
0.18895151
],
[
0.51823885,
-0.39018641,
-0.52520523
],
[
-0.17052184,
0.9129689,
-0.20681697
],
[
-0.27677838,
-0.19094673,
0.33285407
],
[
-0.19082991,
-0.18513399,
-0.13686825
],
[
1.04490129,
-0.04909871,
0.03080414
],
[
-0.19550575,
-0.21256198,
0.54343497
],
[
0.6665043,
0.23995824,
-0.66322744
],
[
0.06265311,
0.80513983,
0.00240507
],
[
0.99892922,
0.04707097,
-0.64690307
],
[
-0.52373725,
-0.42419781,
-0.05762801
],
[
0.01227603,
-0.43070514,
0.02551781
],
[
-0.43582598,
-0.31799082,
0.57757196
],
[
-0.83039003,
-0.99203488,
0.7353557
],
[
1.43586095,
0.11249875,
-0.37179772
],
[
1.39445028,
-0.11890915,
0.69970195
],
[
0.39564875,
-0.30403706,
0.69291725
],
[
0.06900563,
0.12296391,
-0.38192088
],
[
0.05651616,
-0.28822869,
-0.00353052
],
[
-0.67938942,
-0.18371379,
0.72955763
],
[
0.34280465,
1.01407186,
1.00431279
],
[
-0.57101306,
0.83031123,
-0.70554833
],
[
-0.09010983,
-0.73931544,
-0.65777162
],
[
-1.17167634,
2.00457452,
-1.4789005
],
[
-0.18705855,
0.1470381,
0.0628391
],
[
0.26830334,
0.5947168,
0.8806901
],
[
-1.16400929,
0.71932025,
-1.20167012
],
[
0.41986119,
0.22237587,
-0.60622064
],
[
-0.35797921,
-0.18375295,
-0.32845155
],
[
0.61880975,
-0.64148226,
0.35867716
],
[
-0.01657643,
-0.16758714,
-0.07406474
],
[
0.28427042,
0.04323348,
0.17955425
],
[
-0.23051775,
-0.6265019,
0.12146071
],
[
0.29386602,
0.42176249,
-0.30180937
],
[
0.21398794,
0.22097741,
0.74489081
],
[
0.12250409,
-0.33666331,
1.20873878
],
[
0.01848507,
-0.18202633,
-1.23588833
],
[
-0.36511068,
-1.2096057,
-0.88095893
],
[
-1.16511969,
-0.74945305,
0.27994712
],
[
0.1699402,
0.26332589,
-0.4677501
],
[
0.20220784,
0.51551794,
-0.62685884
],
[
0.37671744,
0.14968444,
0.59713985
],
[
-0.23324406,
0.20660821,
1.01056728
],
[
-0.44465703,
-0.0061299,
0.58013937
],
[
0.96161998,
-0.30874415,
0.06571009
],
[
-0.43726161,
0.34742587,
0.25782843
],
[
-0.24367297,
-0.15405633,
-0.83267222
],
[
-0.07836403,
-0.91273128,
-0.24734517
],
[
-0.33338425,
-0.46462089,
1.10540824
],
[
-0.19701899,
-0.4024825,
-0.18027521
],
[
-0.98996858,
0.08022636,
0.54988701
],
[
0.01491793,
0.05695365,
0.36288138
],
[
0.21415559,
0.81706968,
0.61581732
],
[
-0.12846857,
-0.54312163,
0.31456971
],
[
0.48449652,
0.21577823,
0.42768283
],
[
0.12259796,
0.66471611,
0.19826146
],
[
1.03352697,
-0.3927664,
-1.40725397
]
] |
[
[
0.036029963588643577,
-0.004366405063698206,
0.004265209778549778
],
[
-0.004366405063698206,
0.028241840819900697,
0.0060816116360097126
],
[
0.004265209778549778,
0.0060816116360097126,
0.029580365294767385
]
] | true
| null | null | null | null | null | 2.75287
| 1.036734
| null |
CO_2159606717011421621587323
|
2159606717011421621587323861211806719964827238666909109028572598019781504647208074465852916557895416570925673102933048594196749083338402978069075376224217
|
184166317045399542420456133190910770483177271625317121189215950286924675629268980854459398528826360556675356702155781680059498614759443175045372067859147
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.15067796,
1.42871543,
8.48732084
],
[
1.04902626,
10.28185003,
6.41175612
],
[
1.82673899,
5.68648482,
4.00867493
],
[
2.22493442,
7.03825821,
0.94937662
],
[
11.3104048,
5.0410421,
10.19673145
],
[
9.31027383,
8.49484241,
4.63633366
],
[
7.646799,
0.47333347,
8.21977655
],
[
5.99896982,
2.65397286,
6.26978733
],
[
9.6024267,
2.47060554,
0.09053331
],
[
9.75929261,
0.73522782,
5.33601229
],
[
1.30587115,
10.05195112,
9.76546812
],
[
6.03146626,
6.34450482,
4.40221992
],
[
4.62503367,
10.71777275,
6.09258103
],
[
5.99954004,
2.65828907,
10.23299292
],
[
5.21536594,
6.53209465,
9.58256011
],
[
10.879163,
6.0158087,
6.98007893
],
[
7.20181773,
4.8865869,
1.18452871
],
[
3.96134471,
0.96578295,
3.10335701
],
[
8.54437906,
7.87439099,
8.350346
],
[
10.18535341,
5.96618153,
1.96872852
],
[
2.51671432,
2.13286007,
6.04869477
],
[
4.05679358,
9.5467534,
0.29425722
],
[
0.74288785,
2.74655999,
3.18407326
],
[
9.44720075,
10.43218943,
11.08141577
],
[
2.82601186,
7.59170396,
6.71888394
],
[
2.58378266,
1.13414744,
0.11904209
],
[
2.92119924,
4.2935599,
8.50391217
],
[
3.56354253,
4.21551356,
0.64050711
],
[
7.19436697,
8.20583157,
0.42203734
],
[
7.5135134,
11.04388119,
2.32053623
],
[
3.40610732,
8.45411313,
3.78389834
],
[
8.60821984,
3.78316758,
4.69174955
],
[
0.8794367,
5.26813582,
8.34698633
],
[
7.74772128,
7.24794634,
4.60858135
],
[
6.27049724,
0.39160979,
6.75390608
],
[
10.5003266,
10.15011103,
5.338527
],
[
3.71351248,
8.36642648,
1.76651756
],
[
0.12954107,
4.80664355,
3.23814253
],
[
10.3444535,
2.22190887,
4.18019335
],
[
3.60927109,
6.27547329,
8.08077938
],
[
9.65860689,
7.72386895,
6.61579171
],
[
8.1318428,
9.82822771,
8.03867356
],
[
1.09297891,
6.55402957,
5.8452669
],
[
8.50442937,
8.7208903,
10.30797835
],
[
9.27673768,
1.23721361,
7.25072208
],
[
1.73014562,
8.91930507,
7.87792705
],
[
3.72232121,
6.13220727,
11.30719038
],
[
2.85732992,
0.02085272,
6.73017849
],
[
9.77957443,
4.53690608,
0.45204785
],
[
2.12413484,
3.82573316,
4.85387305
],
[
1.97805931,
4.31499949,
10.50888846
],
[
3.96995993,
2.2448776,
10.5526476
],
[
8.91178893,
0.81161834,
1.1047255
],
[
5.45514468,
3.70591239,
0.80370148
],
[
8.42173984,
9.59066334,
1.25766549
],
[
11.15691964,
9.7004093,
10.95192534
],
[
2.69590942,
5.16131096,
2.18709417
],
[
2.25467767,
8.56910547,
10.9366496
],
[
6.7252763,
4.37554971,
5.27961866
],
[
10.20893949,
7.4464377,
3.26899901
],
[
8.43769797,
10.35033988,
4.01500781
],
[
0.99137414,
0.87248624,
10.2552087
],
[
3.19658823,
10.77686746,
10.378019
],
[
10.02629886,
6.37365416,
8.91332295
],
[
9.88276138,
4.63480824,
5.91111481
],
[
8.39561277,
6.72668321,
1.46326342
],
[
6.00891048,
9.73519703,
1.31669257
],
[
6.07930869,
5.56166466,
2.67053507
],
[
5.30913237,
8.0889234,
3.87306576
],
[
2.05230616,
9.01828275,
5.27223236
],
[
9.4936561,
0.79828573,
9.85935883
],
[
6.65323407,
6.25582094,
11.05384123
],
[
4.39229014,
8.85947665,
6.70743294
],
[
0.07411464,
10.72412002,
8.22607124
],
[
4.87438599,
4.45584042,
9.36805262
],
[
1.96355057,
1.36893993,
4.17321842
],
[
1.63107515,
2.7388304,
7.98049654
],
[
0.3801674,
6.44007558,
0.43593496
],
[
3.23507766,
11.14940554,
1.56518554
],
[
5.91171528,
0.77313174,
2.85458544
],
[
4.43957357,
1.65386703,
5.10981089
],
[
6.81917234,
6.93371002,
8.22183286
],
[
6.69421872,
0.78875961,
9.95196092
],
[
3.47831281,
6.64087149,
4.93428136
],
[
0.40645547,
1.01576779,
6.28946302
],
[
1.7388304,
7.44343378,
3.00104652
],
[
8.63672454,
4.61359275,
2.8658699
],
[
10.63181692,
3.18629057,
9.58927581
],
[
2.94640896,
2.45087207,
1.81094854
],
[
7.76838468,
3.22859738,
11.09064629
],
[
0.01585106,
2.32784379,
1.36694003
],
[
4.01879936,
10.44565404,
4.12860039
],
[
7.8503226,
2.0192454,
5.16045603
],
[
5.25258522,
8.38146023,
10.42019291
],
[
6.64370693,
2.54097021,
8.11631282
],
[
3.97638821,
3.25777335,
7.13382377
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2328"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6398788996696380508568170
|
6398788996696380508568170792372885055319659391037761078958565935216126680059523778632891812182203188459722718055620298085190586145746625013805624019699162
| 2025-04-16T18:14:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.71611
|
[
[
0.50039308,
0.23809585,
1.09361137
],
[
0.107646,
1.05787436,
0.49926594
],
[
-0.28993976,
-0.89450171,
0.08816864
],
[
1.47844909,
-0.01848766,
0.43195011
],
[
-0.2070408,
-0.43717598,
0.67083785
],
[
-0.93684943,
1.40347548,
0.74409908
],
[
0.50803182,
0.19812542,
-0.4373207
],
[
0.76537787,
0.54692197,
-0.11957554
],
[
1.2384745,
-0.63600145,
0.12914542
],
[
0.16711575,
-0.15185102,
-0.07763988
],
[
1.15292434,
0.21332024,
2.06391935
],
[
-0.82858902,
-1.11455071,
0.03961147
],
[
0.74475868,
-0.92740304,
1.01855474
],
[
0.12777111,
-0.07062505,
-0.25429829
],
[
1.24646007,
-0.48913747,
0.19370263
],
[
-0.20277238,
-0.60012065,
0.39969901
],
[
0.2937837,
-0.81421464,
0.25911259
],
[
-0.15178371,
1.06699567,
-0.15372999
],
[
0.53480115,
-0.58490655,
0.12692248
],
[
1.26970405,
-1.37987904,
0.23119032
],
[
-0.26960227,
-1.2142189,
-0.63646847
],
[
-0.90927709,
0.23573881,
-0.52763066
],
[
-0.09882634,
-0.10534794,
-0.88620025
],
[
-0.1576245,
0.44981079,
0.59721989
],
[
1.08032007,
1.60862536,
-0.06583783
],
[
0.53180921,
-0.45547669,
0.54334113
],
[
0.03308813,
-0.26445295,
-0.43056723
],
[
0.72434167,
-0.32210683,
0.52457901
],
[
-0.2251309,
0.97243838,
-0.0105335
],
[
0.79500362,
-0.150269,
-0.50922798
],
[
-0.63349338,
-0.43931614,
1.11203099
],
[
-1.07602553,
-0.6932714,
-0.67801719
],
[
-0.09543657,
0.65281292,
-1.11248011
],
[
0.65463662,
0.2829004,
-0.13191072
],
[
0.33808477,
-0.10607785,
0.42099852
],
[
-0.66619653,
-0.3844116,
0.21862025
],
[
0.30443959,
-0.13529596,
-1.42730866
],
[
0.70330456,
0.40977461,
0.26361227
],
[
-0.31749038,
-0.06830756,
0.59410564
],
[
-0.40230908,
-0.02006719,
0.85489713
],
[
1.32163663,
-0.4824594,
-0.99060733
],
[
-0.01151402,
0.97278799,
-0.10838482
],
[
-1.56478997,
-0.49560073,
0.53681969
],
[
0.34009886,
0.34665445,
1.03658804
],
[
-0.60507661,
-0.6416826,
-0.5468063
],
[
-0.12485475,
-0.95255555,
0.74784033
],
[
-0.67398447,
0.77997473,
0.37476246
],
[
-1.30738516,
1.09877904,
-0.16105198
],
[
-0.2370451,
0.63448213,
0.20336963
],
[
-0.00060308,
0.48706741,
-0.28464212
],
[
-0.29512684,
-0.24797268,
0.71317568
],
[
-0.5666494,
0.08112879,
-0.08435296
],
[
-0.36011124,
-0.78305335,
0.47437455
],
[
-0.51472023,
0.27784254,
0.15605458
],
[
0.48153914,
0.19450591,
-0.72748837
],
[
-0.049227,
0.09452463,
-0.72572449
],
[
0.19963453,
0.10257353,
-0.32620739
],
[
-0.13173484,
0.01386095,
-0.81633741
],
[
0.56122145,
-0.10425592,
-0.09201408
],
[
0.60189513,
0.4291654,
-0.01971098
],
[
0.60871742,
0.14275165,
0.00836523
],
[
-0.67692081,
0.25974452,
-1.12912881
],
[
-0.47812055,
-0.28268529,
-0.62825979
],
[
0.31092003,
-0.02986808,
-0.87473407
],
[
0.8108638,
0.52555396,
0.36225465
],
[
-1.42381876,
0.51908638,
-0.53595048
],
[
0.08845945,
-0.0408773,
0.28527224
],
[
0.04727796,
0.59478206,
-0.28261528
],
[
0.37520656,
-0.13582173,
-0.51036288
],
[
-0.34365478,
-0.35557186,
-0.24797512
],
[
-0.25684098,
-0.02815286,
-0.5560668
],
[
-0.42997733,
-0.10677068,
0.2064096
],
[
0.03657287,
0.0454236,
-0.03411836
],
[
-0.47306461,
-0.3994323,
-1.36619708
],
[
0.13153865,
0.53027244,
0.86772559
],
[
1.07920494,
-0.30820923,
-0.04028855
],
[
-0.30885279,
-0.43071929,
-0.24103757
],
[
-0.63478117,
0.05444421,
-0.36545619
],
[
0.13419111,
-0.36567769,
0.04225852
],
[
0.21176558,
0.4459905,
-0.44174311
],
[
-0.64619297,
-0.48760554,
-0.76926303
],
[
-0.10797893,
-0.06747364,
-0.36342257
],
[
0.45985919,
-0.06000161,
-0.1131115
],
[
-0.14162339,
0.04519155,
-0.31239616
],
[
-0.13549912,
0.26326742,
0.13033854
],
[
-0.44879099,
0.07382751,
0.18560345
],
[
-0.71205078,
-0.64631145,
0.492873
],
[
-0.27375177,
-0.12439488,
-0.12570141
],
[
-0.09638012,
-0.33152815,
0.14969856
],
[
-1.68476093,
0.31635373,
0.00246221
],
[
0.48048921,
-0.22701317,
0.76074306
],
[
-0.11705563,
0.43057442,
-0.33495745
],
[
0.55333269,
0.56617357,
0.16482006
],
[
-0.2696077,
0.42945114,
0.06372633
],
[
-0.35062789,
0.33281175,
0.5159795
],
[
-0.15790569,
0.1341887,
-0.04317173
]
] |
[
[
0.0463055718931634,
-0.00043627449116750966,
-0.003415694467734428
],
[
-0.00043627449116750966,
0.03734735126775357,
0.003942351615919922
],
[
-0.003415694467734428,
0.003942351615919922,
0.02972035223945767
]
] | true
| null | null | null | null | null | 2.373711
| 0.925824
| null |
CO_1201185655228643515430955
|
12011856552286435154309550363083833560972581583694942616901803982854651978677044550880570479999631816960620234311575106406963271598922125425911208926030561
|
9989001888359637234508461775007852030818728817588690035253108060153691558447339229248244439252225563681567089323500303206180981956230065084096811384200154
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03696119,
1.50218338,
8.2876358
],
[
1.17061251,
10.28537284,
6.23440265
],
[
2.08751116,
5.69443602,
3.96448515
],
[
2.15215384,
7.24087851,
0.74042378
],
[
11.22005118,
5.08102534,
10.13351335
],
[
9.12483446,
8.39583301,
4.77384676
],
[
7.76317762,
0.39391467,
8.38552255
],
[
5.89472424,
2.47721271,
6.41629327
],
[
9.70117314,
2.37067528,
0.02306198
],
[
9.80792153,
0.75637035,
5.36009643
],
[
1.28740556,
9.90582007,
9.60865988
],
[
5.86035004,
6.3515629,
4.47019791
],
[
4.56782952,
10.57248961,
5.96014945
],
[
5.82190298,
2.5036015,
10.37759561
],
[
5.01960818,
6.55098271,
9.67721477
],
[
10.87178565,
6.14578936,
7.0227535
],
[
7.22679633,
4.78881593,
1.23138071
],
[
4.04337384,
1.09192809,
3.13748411
],
[
8.24107508,
7.90739306,
8.43887001
],
[
10.19577172,
5.86637634,
2.07299698
],
[
2.56819932,
2.24816193,
6.02617842
],
[
4.70807487,
10.21167592,
0.09596073
],
[
0.83531467,
2.708232,
3.10837306
],
[
9.39623567,
10.23668817,
0.01679595
],
[
2.92264274,
7.45021655,
6.62837137
],
[
2.24476442,
1.28341167,
0.14659873
],
[
2.90231956,
4.27808985,
8.60331799
],
[
3.49755266,
4.20790872,
0.55502327
],
[
7.20863891,
7.9688152,
0.54442957
],
[
7.46907085,
10.9762917,
2.50030154
],
[
3.45891492,
8.86582222,
3.24717717
],
[
8.61909134,
3.85473613,
4.80397193
],
[
0.87068711,
5.21185752,
8.3079984
],
[
7.41386864,
7.41173143,
4.96883321
],
[
6.06064291,
0.3906555,
6.68777945
],
[
10.72607788,
10.18271521,
5.2150435
],
[
3.29918876,
8.96099929,
1.3246177
],
[
0.27922189,
4.69773189,
3.10336324
],
[
10.4263316,
2.13830709,
4.04491466
],
[
3.6089286,
6.22474738,
8.08278471
],
[
9.45832274,
7.76808717,
6.7712557
],
[
7.77506107,
9.76185796,
8.01549533
],
[
1.23213775,
6.62578302,
5.78164592
],
[
8.3522906,
8.63116875,
10.34882807
],
[
9.4431033,
1.15412506,
7.42457801
],
[
1.73377187,
8.91504459,
7.61154098
],
[
3.74070488,
6.16789263,
11.26333981
],
[
2.99395479,
0.06122433,
6.70014588
],
[
10.08644677,
4.32198914,
0.39462322
],
[
1.95933371,
3.7413595,
4.86743316
],
[
1.96045647,
4.36168845,
10.41793561
],
[
3.72837651,
2.3310368,
10.65200119
],
[
8.89684571,
0.59695915,
1.25042002
],
[
5.50195589,
3.66682918,
0.74221295
],
[
8.54430123,
9.25104452,
1.61845018
],
[
11.25131168,
9.84222254,
11.19257135
],
[
2.91480643,
5.17752502,
2.23349378
],
[
1.83365013,
8.1296758,
10.404822
],
[
6.69403348,
4.26608619,
5.50165339
],
[
9.96381015,
7.10492718,
3.6494816
],
[
8.22850336,
10.31985263,
4.24889439
],
[
0.91032672,
0.85592142,
10.09807247
],
[
2.97112948,
10.76694062,
10.43939333
],
[
9.96546313,
6.36866112,
9.03821992
],
[
9.76197884,
4.76161787,
6.11633955
],
[
8.5148436,
6.52608127,
1.28218819
],
[
6.17238197,
9.7393901,
1.42493091
],
[
6.22256304,
5.27419917,
2.88209609
],
[
5.05837394,
7.88160485,
3.54888175
],
[
2.43883975,
9.19500041,
5.0944683
],
[
8.99614492,
0.46579297,
10.02153399
],
[
6.56652414,
6.11323163,
11.15382327
],
[
4.52758639,
8.72922851,
6.65499173
],
[
0.2265005,
10.80753271,
8.18337356
],
[
4.77594488,
4.35256227,
9.50059352
],
[
2.01213316,
1.30642074,
4.03853997
],
[
1.71164367,
2.71595989,
7.87802449
],
[
0.36617166,
6.28735947,
0.6171108
],
[
3.59064814,
0.2445836,
1.38925936
],
[
6.02001367,
0.91961095,
2.87835416
],
[
4.50302053,
1.92769696,
5.07755883
],
[
6.62683032,
6.89137307,
8.50948178
],
[
5.76127527,
0.49105651,
10.59440062
],
[
3.79249509,
6.18154894,
5.1563749
],
[
0.46980001,
1.08633424,
6.21798001
],
[
1.97220964,
7.46381372,
2.90497951
],
[
8.83457736,
4.47051978,
2.8444012
],
[
10.62852093,
3.04609021,
9.59161106
],
[
2.7009846,
2.65138768,
1.78683325
],
[
7.83250847,
3.03968901,
11.28262803
],
[
0.17949068,
2.08370239,
1.15759383
],
[
4.30004742,
10.60151048,
3.9771576
],
[
8.0205184,
1.95584081,
5.27968131
],
[
5.42817717,
8.40645435,
10.61308351
],
[
6.70000121,
2.18514175,
8.41799724
],
[
4.10522084,
3.17654568,
7.18629126
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_749"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6397760814224984980052557
|
6397760814224984980052557443029880403579267895391094056033637516346951917321073594989651624879698451504826284931767885913263540515703802191633344595244457
| 2025-04-16T20:47:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.344291
|
[
[
0.21126114,
-0.85343649,
-0.34259753
],
[
-1.06565706,
-0.2741327,
0.46675265
],
[
0.62343903,
0.05179096,
-0.95140978
],
[
0.13547469,
-0.39091462,
0.02144333
],
[
-0.38846291,
0.28684291,
0.41670153
],
[
1.32018158,
0.75309568,
-0.67597966
],
[
-1.29643456,
0.6639544,
-0.68363976
],
[
1.0040215,
-0.15528738,
-1.40075024
],
[
-0.7459333,
0.04122798,
0.65082103
],
[
-1.15942098,
0.20543624,
-0.90174275
],
[
0.15416524,
-0.01509992,
0.2212336
],
[
0.26599449,
-0.63371934,
-0.86300499
],
[
-0.67202001,
-0.68427835,
-0.3469432
],
[
-0.27395875,
-0.44962831,
-0.35970323
],
[
0.60507997,
-0.12888403,
-0.27693457
],
[
1.23704845,
1.16156971,
0.47657671
],
[
-0.99454097,
1.10158654,
-0.50119345
],
[
1.41164323,
-0.01311679,
1.05368171
],
[
0.9424186,
-0.09908416,
1.05474111
],
[
-0.30746238,
-0.31430656,
-1.57494666
],
[
-0.6488018,
1.87452237,
-0.78561354
],
[
1.3728397,
-0.04668306,
1.17418011
],
[
-0.22399841,
0.76125269,
0.45177753
],
[
-1.00721328,
0.18434885,
1.49847573
],
[
0.29166392,
0.06305165,
-0.48661691
],
[
-0.17764004,
0.07853098,
-0.64328195
],
[
0.29915776,
-0.06230723,
0.81000213
],
[
-0.42990993,
-0.43888021,
0.8886508
],
[
-1.2815086,
-0.63246479,
0.72684558
],
[
0.81007477,
-0.58715736,
0.28585969
],
[
-0.01033276,
0.00935767,
-1.39031502
],
[
-0.32062433,
-0.05793445,
0.48297625
],
[
-0.58056739,
-0.26183243,
0.01982653
],
[
-0.47958782,
-0.36738343,
0.31017463
],
[
0.68499858,
0.6992054,
0.29444522
],
[
0.42913349,
0.81475945,
0.66420513
],
[
0.72909161,
0.3999131,
0.68839642
],
[
0.18381239,
-0.88934304,
0.69578179
],
[
0.824405,
-0.16561853,
0.29293351
],
[
-0.19660425,
-0.61459973,
-0.29009557
],
[
-0.47127856,
-1.01033991,
-0.17330325
],
[
-0.12410952,
0.29454506,
-0.55004483
],
[
-0.83586408,
0.09886117,
0.29573049
],
[
0.43625178,
0.55068993,
-0.59961619
],
[
1.3041244,
0.21921754,
-1.53364229
],
[
0.28291279,
-0.35316549,
-0.51904935
],
[
-0.09053496,
0.39137437,
-0.06339243
],
[
0.48585957,
-0.00262313,
0.62332028
],
[
0.94064854,
-0.25065309,
0.09353065
],
[
0.03982592,
-0.25949002,
0.05835581
],
[
0.48462156,
-0.19439852,
-0.21428025
],
[
-0.1714551,
-0.24264973,
0.48325781
],
[
-0.53233816,
0.59849378,
-0.47423753
],
[
1.41085311,
-0.24171568,
-0.22356642
],
[
0.55164403,
0.78224591,
-0.5033071
],
[
0.4891235,
-0.16034443,
-0.25965821
],
[
-0.58242852,
-0.56976943,
-0.35019034
],
[
0.48660241,
-0.3317912,
-0.10398326
],
[
0.20127101,
-0.18665112,
0.14353242
],
[
-0.39091238,
0.53336,
1.20279236
],
[
-0.77558426,
-0.34428231,
-0.16807961
],
[
-0.66635194,
1.0263739,
0.24607133
],
[
-0.45222073,
-0.28454885,
0.03317309
],
[
-0.16208151,
0.08207842,
-0.25166374
],
[
-0.25402371,
-0.23522008,
-0.19560046
],
[
-0.17586719,
0.87952305,
-0.19045434
],
[
0.3573032,
-0.10438155,
-0.83100738
],
[
-0.275814,
0.25073821,
0.61364498
],
[
0.80287819,
-0.39095312,
0.24437598
],
[
-0.20386862,
0.43851194,
-0.38312397
],
[
0.54227656,
-0.89992859,
-0.03755202
],
[
-0.06371646,
-0.25139753,
0.03680689
],
[
0.05197076,
-0.43170104,
0.11213419
],
[
-0.52541592,
0.88208176,
-0.96911739
],
[
-0.62689461,
0.46753049,
-0.23396003
],
[
-1.49935749,
-0.29956807,
0.5694322
],
[
-0.23758484,
-0.25508271,
-0.35882506
],
[
0.23851897,
0.20675202,
-0.08421392
],
[
-0.00612769,
-1.36829366,
-2.68869432
],
[
-0.72660506,
0.53924946,
-0.43328643
],
[
0.79245876,
-0.020973,
0.6597362
],
[
-0.69952002,
-0.00359419,
0.39637834
],
[
-0.25008849,
-0.40106667,
0.71174204
],
[
1.34315022,
0.0563345,
0.05465108
],
[
-0.1624373,
-0.22012053,
-0.05289758
],
[
-1.02519309,
-0.6091626,
-0.35071511
],
[
0.70273244,
-0.17770808,
0.11304506
],
[
1.00516896,
-0.04928091,
-0.00097541
],
[
-0.00836781,
0.48990608,
0.40385372
],
[
-0.20834838,
0.04094828,
0.45361451
],
[
-0.73282872,
-0.03924793,
-0.6544992
],
[
-0.33369511,
-0.71426341,
0.85442553
],
[
-0.32856534,
-0.49819437,
0.46672853
],
[
-0.24403781,
0.8317842,
1.16134901
],
[
0.16390579,
0.21434579,
0.95950927
],
[
-0.47712421,
0.45499024,
1.17005328
]
] |
[
[
0.01942050711891152,
-0.006465326740835688,
-0.0008656947692242845
],
[
-0.006465326740835688,
0.01891005970045422,
0.004786682373489294
],
[
-0.0008656947692242845,
0.004786682373489294,
0.024266865272685425
]
] | true
| null | null | null | null | null | 3.016843
| 0.995227
| null |
CO_1027080408110785262233044
|
10270804081107852622330447245597600750482479162203001460245707535892802988476036000679344965953841141051934805761913263512065775530231796553506242297672083
|
7512437053409978869102696948132974238644861057228053175794045069876487750045126366229009472285406336839266202787490811439580890723277013765363362270251839
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08029751,
1.62858877,
8.88068988
],
[
1.14712091,
10.36286414,
6.40690413
],
[
1.80738291,
5.69944356,
4.29553554
],
[
2.13054385,
7.06822238,
1.14210928
],
[
10.83205257,
5.30386753,
10.25687471
],
[
9.14115377,
8.61934013,
4.90948211
],
[
7.67039596,
0.20315845,
7.81417114
],
[
5.77322001,
2.57043792,
6.24639351
],
[
9.76313808,
2.47130548,
0.28653625
],
[
9.90754194,
0.67982836,
5.47312094
],
[
1.41332084,
10.02101691,
9.75949235
],
[
5.87871117,
6.52504087,
4.69630969
],
[
4.64820283,
10.33996836,
5.84343253
],
[
6.28045206,
2.91138252,
9.92745532
],
[
5.20847338,
6.42999194,
9.53260913
],
[
10.76748172,
5.89000457,
7.10736859
],
[
7.37557101,
4.86225318,
1.22564671
],
[
4.02565702,
1.07065074,
2.84863528
],
[
8.193758,
7.80409577,
8.03599797
],
[
10.07575801,
6.07366136,
2.26900207
],
[
2.58676641,
1.98866581,
5.78919978
],
[
4.09945817,
9.46054118,
0.17505833
],
[
0.55119671,
2.80512957,
3.3457352
],
[
9.23581455,
10.51900133,
10.80494311
],
[
2.78316781,
7.64103361,
7.05046286
],
[
3.18927455,
1.21713198,
11.07195469
],
[
2.77203867,
4.18727421,
8.50934458
],
[
3.65402373,
4.36492451,
0.62711751
],
[
7.25286019,
8.09812379,
0.27619055
],
[
7.52312698,
10.89713586,
2.27412393
],
[
3.35061631,
8.57386501,
3.79581419
],
[
8.51120806,
3.75478218,
4.78327895
],
[
0.93221972,
5.32770365,
8.69951347
],
[
7.60244664,
7.44776212,
5.12310057
],
[
5.91328635,
0.27648716,
6.57642979
],
[
10.66444739,
10.04510421,
5.48281779
],
[
3.64051403,
8.24887117,
1.77697213
],
[
0.16286366,
4.93937672,
3.16780901
],
[
10.04739256,
2.31400259,
4.12695114
],
[
3.56612465,
6.20713208,
8.22190537
],
[
9.8994898,
7.69752038,
6.70404302
],
[
7.99446338,
9.60990149,
7.27407636
],
[
1.20606494,
6.33621714,
6.13498663
],
[
8.25929277,
8.5102966,
9.94570927
],
[
9.48685168,
0.94494246,
7.53221192
],
[
1.53061081,
8.82482941,
8.07164595
],
[
3.41930987,
6.1482268,
11.04625711
],
[
2.89867802,
0.05803438,
6.28197951
],
[
9.48708904,
4.68943062,
0.47465336
],
[
1.73232463,
3.78070159,
4.92423228
],
[
2.55766204,
3.44754379,
10.36344885
],
[
4.92867176,
1.62951382,
10.23303337
],
[
8.94729518,
0.58083754,
1.19951
],
[
5.5121645,
4.08127696,
0.8969634
],
[
8.5407655,
9.38614387,
1.10808641
],
[
10.9548555,
9.73611269,
10.53936484
],
[
2.86114582,
5.35132396,
2.22533492
],
[
2.11416903,
8.71263649,
11.18196871
],
[
6.52393919,
4.37913834,
5.38139474
],
[
10.05303422,
7.60253297,
3.46105768
],
[
8.63980255,
10.56373232,
4.09091377
],
[
1.38896695,
0.77432237,
10.22020594
],
[
3.46359561,
10.6928551,
10.07209257
],
[
9.71111131,
6.1930431,
8.88484816
],
[
9.75552145,
4.63877857,
6.06495902
],
[
8.32005769,
6.70791966,
1.41338088
],
[
6.02217806,
9.60527042,
1.28981332
],
[
6.17072967,
5.98340585,
2.91138762
],
[
5.14987729,
8.57597446,
4.66697726
],
[
2.20582611,
8.90579809,
5.47390324
],
[
9.98911142,
1.07262186,
10.23725567
],
[
6.6957413,
6.11319186,
10.94323037
],
[
4.24633572,
8.99082252,
7.20965348
],
[
0.54037926,
11.05369451,
8.1957358
],
[
5.00965902,
4.33166696,
9.43839043
],
[
2.23950411,
1.69371329,
3.61852371
],
[
1.56310147,
2.68330098,
7.82880359
],
[
0.17616262,
6.35413992,
0.64378985
],
[
3.47354976,
11.23864184,
1.3680313
],
[
6.11757504,
0.75351519,
2.82662898
],
[
4.41181333,
1.88901402,
4.81082902
],
[
6.60264513,
6.7190404,
8.0182807
],
[
7.70174347,
11.28068105,
9.6654207
],
[
3.54236919,
6.58826725,
4.96838093
],
[
0.54633407,
1.04077064,
5.73153576
],
[
1.707679,
7.48867426,
3.17037165
],
[
8.5265826,
4.57020341,
2.95326334
],
[
10.53596393,
3.36942166,
9.8286179
],
[
3.45650003,
2.40586917,
1.34398863
],
[
7.77768409,
3.03025852,
11.26193755
],
[
0.09769733,
2.55032786,
1.48913298
],
[
3.82091504,
10.5879779,
3.85410496
],
[
7.90025352,
2.01131585,
5.45599394
],
[
5.31225819,
8.26304977,
10.29730999
],
[
6.72951786,
2.2778108,
8.02161556
],
[
3.95976889,
3.18194524,
6.91030328
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5385"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6411946001687639009269258
|
6411946001687639009269258196613706595651247888761977969916143782084491619853436253522063595665216656498765083023765511486502670726103023036438770651296417
| 2025-04-16T20:34:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.697679
|
[
[
0.09606662,
-1.12517982,
1.26087893
],
[
-2.25154753,
0.05075114,
0.7964305
],
[
0.75975319,
0.70007496,
1.07804935
],
[
-0.08185389,
0.00934431,
-0.28784618
],
[
-0.19002569,
1.27515756,
-0.6553388
],
[
-0.21762371,
0.44637254,
0.35022274
],
[
1.62217968,
-1.01107574,
1.44027553
],
[
0.18634706,
0.68354012,
-0.35662193
],
[
-0.08342372,
-1.28464576,
-0.18207321
],
[
-0.25711884,
-0.70559437,
0.25696885
],
[
-1.3983,
-0.40746198,
0.10661781
],
[
-0.86240422,
1.77142098,
-0.07228675
],
[
0.12928777,
-0.64424505,
1.09614694
],
[
0.10940067,
-0.37742183,
-0.31874073
],
[
-0.3243941,
1.45953555,
0.09916227
],
[
0.5450448,
0.95400794,
0.63637414
],
[
0.35009538,
0.16302569,
0.23962681
],
[
-0.58662444,
-1.08634331,
-0.82904657
],
[
-0.78418325,
-0.49248342,
-0.82926447
],
[
-0.10085367,
1.14250864,
0.87053506
],
[
0.14482645,
-0.38716414,
-0.68597448
],
[
-0.31665748,
0.20612048,
1.21887908
],
[
-0.55797176,
-0.27521768,
-0.43480985
],
[
0.01824934,
-0.2165928,
0.46590002
],
[
0.04330365,
-0.94102405,
-0.06903925
],
[
-1.27294841,
-0.36691273,
0.90757632
],
[
0.45262366,
0.08091086,
-0.73694349
],
[
-0.51088698,
1.65493509,
0.08713688
],
[
-0.26093542,
0.10592076,
-0.46889836
],
[
0.01732734,
-0.32478844,
-0.01129459
],
[
1.48097017,
-0.37887732,
0.15850647
],
[
-0.32390512,
0.00379939,
-0.85277914
],
[
-0.86630826,
-0.16217373,
0.8445479
],
[
-0.89149557,
-0.1569348,
-0.63702502
],
[
-0.44956899,
-0.09219866,
-0.29948216
],
[
0.46953366,
0.37659869,
0.06546083
],
[
0.21024406,
-0.48875412,
0.60136842
],
[
-1.42965267,
0.88253159,
-0.22731856
],
[
0.10992988,
0.00739667,
0.01755546
],
[
-0.11058227,
0.49221226,
-0.19091027
],
[
0.60487298,
-0.66815137,
0.08408218
],
[
-0.71106685,
0.17513285,
0.59129098
],
[
-1.00903206,
-0.3341536,
-0.40589634
],
[
0.19348244,
0.00620299,
-0.39791783
],
[
0.37687066,
0.76736909,
0.23027568
],
[
0.04831085,
0.6587873,
-0.19590999
],
[
-0.31307308,
-0.18724633,
0.88265235
],
[
0.02479513,
0.70462827,
0.38869592
],
[
-0.44559835,
0.96685619,
0.89029674
],
[
-0.07192091,
-0.41182219,
0.71502938
],
[
-0.56178397,
-0.0263251,
-1.22168085
],
[
0.6493386,
0.04892022,
-0.3623346
],
[
-0.54670259,
-0.27603217,
-0.37744323
],
[
0.91306091,
0.10470128,
0.75971964
],
[
-0.0834467,
-0.1633637,
0.58582189
],
[
-0.43577242,
-0.21320004,
0.39494286
],
[
0.38216367,
-0.1910283,
-0.56031089
],
[
-0.4726399,
-0.03081258,
-0.83391223
],
[
-0.31990541,
-0.19426588,
0.56856928
],
[
0.13358693,
-0.70182754,
-0.2749935
],
[
-0.79112836,
0.1857679,
-1.00171741
],
[
0.3678845,
0.51347965,
-0.8884771
],
[
0.13380745,
-0.05778549,
-1.11324237
],
[
0.40779441,
-0.04145238,
-0.05594943
],
[
-0.20372793,
-0.34086383,
-0.30982485
],
[
0.37611618,
-0.95069115,
0.02620299
],
[
1.13736214,
0.68595398,
0.55605211
],
[
-0.28349265,
-0.53862842,
-0.62583132
],
[
-0.00060531,
-0.43633277,
1.20679571
],
[
0.7779788,
-0.53831422,
-0.78763355
],
[
-0.12276315,
0.3414468,
0.61919922
],
[
-0.40228664,
-0.01288818,
-0.02581013
],
[
-0.09166732,
1.05196708,
-0.41867151
],
[
1.01399502,
0.38039114,
-0.57862435
],
[
0.63519124,
-1.4528768,
0.1116179
],
[
0.10653414,
-0.50701193,
0.86207517
],
[
0.82848872,
0.80774773,
0.05699222
],
[
0.82989401,
0.34857656,
0.69330505
],
[
0.69158707,
0.35485523,
0.08244005
],
[
0.48836143,
-0.06660434,
0.34709851
],
[
-0.3466549,
0.71156045,
-0.66025244
],
[
1.03431569,
0.59633795,
-0.11235527
],
[
-0.01325162,
0.60499236,
-0.55189464
],
[
0.95871024,
-0.17371616,
0.47347029
],
[
0.24391465,
0.30233991,
-0.46612566
],
[
-0.07275816,
0.35435968,
-0.32945211
],
[
0.76114588,
0.00165341,
-0.68480704
],
[
0.47597468,
-0.94372091,
-1.80399589
],
[
0.81859084,
0.52063009,
-0.0000919
],
[
-0.65363144,
-0.2653113,
-0.02253314
],
[
0.16792658,
-0.06758548,
0.39889629
],
[
-0.05507204,
0.10447903,
-0.10241351
],
[
-0.31431218,
-0.82920491,
0.27134173
],
[
0.81257163,
-1.30151261,
-0.58690687
],
[
-0.41958348,
-0.505403,
-0.09247398
],
[
-0.21222541,
-0.39598047,
-0.4406796
]
] |
[
[
0.0488818109147633,
-0.006699475463972518,
-0.0038232331195429715
],
[
-0.006699475463972518,
0.032438127017512905,
0.00257390750586591
],
[
-0.0038232331195429715,
0.00257390750586591,
0.02975911446404249
]
] | true
| null | null | null | null | null | 2.393352
| 1.001106
| null |
CO_1274481916580430998405752
|
127448191658043099840575271724872916212669925191768798523964000235970079199588046214272323612900155499903364878636949154450650711916332132049444681255220
|
5916045332201028799724086091707934433158307711933811551622153117203068901718716247772217731701538264494982726753236002316928482767772835536654030640795726
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05457606,
1.35077866,
8.32134099
],
[
1.12279523,
10.29820424,
6.39708911
],
[
1.9144381,
5.58087573,
3.97427287
],
[
2.23256623,
7.09354971,
0.94276934
],
[
11.3282365,
4.91329394,
10.240379
],
[
9.34053914,
8.48487547,
4.80204987
],
[
7.51571745,
0.48298443,
8.2219048
],
[
5.91391197,
2.6293508,
6.36702706
],
[
9.73092375,
2.44703668,
0.16890911
],
[
9.72454068,
0.72174419,
5.21341114
],
[
1.48158161,
10.00671244,
9.69340107
],
[
5.99481561,
6.45762744,
4.41584224
],
[
4.61576316,
10.74939772,
5.83717476
],
[
6.04167747,
2.68157345,
10.24045672
],
[
5.19460975,
6.42099889,
9.62675283
],
[
10.94806446,
6.01049084,
7.11215204
],
[
7.2181375,
4.89209329,
1.22736359
],
[
3.94441825,
1.08397339,
3.04603855
],
[
8.44663789,
7.96163136,
8.44169368
],
[
10.18821911,
5.842431,
2.00908087
],
[
2.40586328,
2.1303261,
6.08451699
],
[
4.15682354,
9.70981952,
0.16497673
],
[
0.83695734,
2.63369081,
3.08203706
],
[
9.43714702,
10.40962255,
10.98576751
],
[
2.94393606,
7.59849885,
6.7562624
],
[
2.44335559,
1.28085199,
11.32432724
],
[
2.86226246,
4.17009849,
8.72728674
],
[
3.59352506,
4.11830738,
0.63952495
],
[
7.11357412,
8.18636627,
0.54923126
],
[
7.48026456,
11.11783133,
2.26632966
],
[
3.35229365,
8.49992983,
3.64949304
],
[
8.56582534,
4.02203214,
4.9101867
],
[
1.11554001,
5.16537249,
8.37762257
],
[
7.689571,
7.37997017,
4.99931797
],
[
6.1364316,
0.48879264,
6.78023697
],
[
10.63019521,
10.09648735,
5.35787878
],
[
3.3027408,
8.70103118,
1.67113701
],
[
0.41983227,
4.63316138,
2.9647037
],
[
10.43608793,
2.19444819,
4.08454361
],
[
3.6362514,
6.17466635,
8.12241877
],
[
9.74349763,
7.72869262,
6.72428293
],
[
8.08923746,
9.83325951,
7.85441427
],
[
1.34376396,
6.43437909,
6.02641452
],
[
8.32566525,
8.7389249,
10.32652471
],
[
9.25118829,
0.9909188,
7.16459404
],
[
1.83935751,
8.83546707,
7.92565981
],
[
3.61247294,
6.12981311,
11.11564608
],
[
2.87962364,
0.03445747,
6.55203115
],
[
10.04387326,
4.39864862,
0.5030954
],
[
2.06926786,
3.69570889,
4.76197917
],
[
1.94051408,
4.01235296,
10.70661042
],
[
3.9281693,
2.3265827,
10.59637842
],
[
8.91876068,
0.74359085,
1.16893437
],
[
5.51266334,
3.75461711,
0.69481022
],
[
8.47368119,
9.58808779,
1.29434503
],
[
11.16360067,
9.62372796,
10.77881581
],
[
2.91618082,
5.30029758,
2.18561884
],
[
2.41700793,
8.58827847,
10.83559918
],
[
6.63601009,
4.47899621,
5.4298297
],
[
10.20475912,
7.35679863,
3.52604976
],
[
8.48553224,
10.67964201,
4.11488993
],
[
0.82576261,
0.68826389,
10.26933371
],
[
3.19666674,
11.00650489,
10.27243857
],
[
10.05435275,
6.21807518,
8.98510789
],
[
9.93714107,
4.66301747,
6.192784
],
[
8.41638561,
6.7772249,
1.4051298
],
[
5.95037941,
9.79609235,
1.2152515
],
[
6.22830101,
5.44976291,
2.83392635
],
[
5.2973178,
7.96781854,
3.28605078
],
[
2.07839155,
9.01160012,
5.28503577
],
[
9.36273509,
0.65164485,
9.68656663
],
[
6.59816667,
6.19994088,
11.1676332
],
[
4.56780902,
8.78852126,
6.42094518
],
[
0.08348497,
10.66410965,
8.21919659
],
[
4.77018403,
4.45779726,
9.57617194
],
[
2.0624741,
1.30412402,
3.99603535
],
[
1.5092989,
2.46080242,
7.94358815
],
[
0.28336998,
6.3443862,
0.42556672
],
[
3.15911732,
0.0202075,
1.43263444
],
[
5.8640999,
1.00666031,
2.44894571
],
[
4.52927314,
1.56007478,
5.15846712
],
[
6.73936494,
6.93324494,
8.43594585
],
[
6.52908314,
0.72724457,
10.01766699
],
[
3.60267186,
6.66157783,
4.78737062
],
[
0.37220646,
1.00745995,
6.27307562
],
[
1.68769809,
7.35037794,
2.98912806
],
[
8.70828266,
4.57835252,
2.98243229
],
[
10.5789538,
3.09746508,
9.81512951
],
[
2.75799592,
2.52461646,
1.79235471
],
[
7.81561203,
3.25240292,
11.2407258
],
[
0.10346361,
2.14126671,
1.26505599
],
[
4.11844639,
10.50273322,
3.94422939
],
[
7.92300858,
2.23076993,
5.25683074
],
[
5.27631746,
8.4077534,
10.53882362
],
[
6.76716856,
2.68996491,
8.20771114
],
[
3.96921535,
3.20824203,
7.16815797
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2690"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6411277143780716193495769
|
6411277143780716193495769085557019158375092331783605363152579212373799249337865775861339606160354978563928404458638910004611248823111328219110765378068541
| 2025-04-16T17:56:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.343787
|
[
[
-0.14695912,
0.26780154,
-0.12614755
],
[
-0.6420865,
0.5622703,
0.30021547
],
[
-0.40667475,
-0.61909563,
1.0200253
],
[
-1.13649831,
-1.28550293,
-1.33918916
],
[
0.48824837,
-0.01599332,
-1.138449
],
[
-0.48895619,
0.92089675,
0.29753888
],
[
1.93890393,
0.79196735,
1.49187677
],
[
-0.45499825,
1.12351989,
-0.64792673
],
[
0.08394475,
-1.89336535,
-0.08004832
],
[
0.56869982,
1.02928992,
0.32263044
],
[
0.13115977,
1.24819621,
-1.67576451
],
[
0.95039097,
-0.72113849,
0.47895812
],
[
-0.05596086,
1.48769987,
-0.46863944
],
[
2.20944037,
-0.05714972,
-1.23917316
],
[
0.01032632,
-0.67031162,
-0.24632808
],
[
0.53756876,
-2.0278266,
-0.09495467
],
[
-0.74675855,
0.07100964,
1.12587795
],
[
1.44812297,
0.18774096,
1.11541111
],
[
-0.22763747,
0.26944287,
0.73532816
],
[
-0.1171836,
-1.07936794,
0.6296711
],
[
1.10018778,
-0.97203766,
0.37227779
],
[
-0.60804836,
-0.14373936,
1.41872056
],
[
-0.6800285,
-0.21265717,
0.02252546
],
[
-0.27639132,
1.10251006,
0.18050995
],
[
-1.13529154,
0.88218993,
-0.66786166
],
[
0.00893888,
-0.55590535,
-0.08215901
],
[
-0.80799959,
-1.44362717,
-0.50929683
],
[
-0.83850856,
1.09339515,
-0.39031865
],
[
0.53236021,
-0.0456641,
0.36929031
],
[
-1.30809293,
-0.47656692,
1.04763926
],
[
0.37098825,
0.34524336,
0.59920587
],
[
-0.60896613,
-0.33785028,
-0.6929443
],
[
-0.22386232,
0.61293686,
-0.15245904
],
[
-0.92331864,
-0.2060268,
-0.146907
],
[
-1.16043753,
0.02501054,
-0.85325948
],
[
-0.78670846,
-0.18846997,
-0.39016613
],
[
0.86322459,
0.36880169,
-0.54248977
],
[
-0.14099412,
0.0522131,
0.32067493
],
[
-0.41800672,
0.61173063,
0.25547505
],
[
0.40840585,
1.00127571,
-0.47908098
],
[
-0.53617138,
0.72867576,
0.48768281
],
[
-0.1219917,
-0.09301705,
-0.32657941
],
[
0.47597847,
-0.02690792,
0.15502889
],
[
0.25978228,
-0.35402503,
-0.57120138
],
[
0.08878033,
-0.16549975,
-0.77125645
],
[
0.10184366,
-0.83030853,
0.2549636
],
[
0.17221846,
0.03746603,
0.55415889
],
[
0.80290383,
-0.39276483,
0.1551882
],
[
1.36297351,
-0.47780774,
-1.2590351
],
[
-0.24224593,
2.35320984,
-0.80712914
],
[
0.37181442,
-0.68135776,
0.37252253
],
[
-0.75155389,
-0.45959736,
0.25355432
],
[
0.04720001,
0.12215502,
0.08180906
],
[
0.87178059,
0.04867403,
0.79360662
],
[
0.90568252,
0.59166235,
-0.24980337
],
[
-0.16753767,
-0.73958748,
-0.0699872
],
[
0.16549001,
0.1387746,
0.23490505
],
[
0.67715351,
-0.55790207,
0.59340725
],
[
0.45081718,
0.53063171,
-0.34337148
],
[
0.90397871,
0.27395945,
-0.06551618
],
[
-0.45896962,
0.22459406,
-0.17817966
],
[
0.41587072,
0.18821,
-0.18244809
],
[
-0.77765605,
0.87538478,
-1.1094698
],
[
0.78651245,
-0.43066075,
0.30571503
],
[
0.49549634,
0.37349435,
0.12403382
],
[
0.23018024,
0.80139582,
-0.24977589
],
[
0.38160033,
0.21921397,
-0.28095046
],
[
-0.38074828,
-0.15075355,
0.21114496
],
[
-0.83589612,
0.83413031,
-0.215955
],
[
0.56557582,
-0.48692713,
-0.32058331
],
[
0.62720251,
-0.09562881,
0.24736224
],
[
-0.93434363,
-0.08037333,
-1.04928987
],
[
-0.7207409,
-1.42095801,
0.65951208
],
[
0.33633008,
-1.1833705,
1.42597562
],
[
-0.1791073,
-0.04990057,
0.3701186
],
[
0.61855306,
-0.70062109,
-0.88478142
],
[
-0.2309642,
0.25760628,
0.72968731
],
[
-0.41430647,
0.68997827,
0.59866279
],
[
-0.02174453,
-0.27044422,
-0.33828621
],
[
-0.17287046,
-0.41673017,
-0.69338363
],
[
0.08514845,
-0.28565255,
0.21781912
],
[
0.10573844,
-0.11183428,
-0.25257101
],
[
-0.61347749,
0.27306548,
-0.15822761
],
[
-0.39922728,
-0.1097526,
0.01448999
],
[
0.2046145,
0.47310097,
-0.18854941
],
[
-0.43947312,
-0.37675353,
1.52313446
],
[
-0.22675281,
-0.12565855,
0.23108085
],
[
-0.25071141,
-0.00717865,
0.76912467
],
[
-0.07931531,
0.41721925,
0.07617843
],
[
-0.61161648,
-0.41787261,
-0.45312047
],
[
-0.41393294,
0.47625564,
-0.56690989
],
[
-0.05546051,
0.1522634,
-0.30820258
],
[
0.26548941,
-0.07970233,
-0.01420069
],
[
0.15769546,
-0.12605763,
-0.31189667
],
[
-0.04759581,
-0.83565511,
0.598952
],
[
-0.22928318,
0.42350579,
0.09534451
]
] |
[
[
0.027175088198615662,
-0.0031780490889060414,
0.00370089761204934
],
[
-0.0031780490889060414,
0.010609336691926345,
0.0068556396950265625
],
[
0.00370089761204934,
0.0068556396950265625,
0.020761419701275423
]
] | true
| null | null | null | null | null | 2.571431
| 1.020562
| null |
CO_6440298296029231500752599
|
6440298296029231500752599864196196816784604836025956729790773036593191566403619594137397664708993716714482641240272750123765591661345073284565050358115962
|
951451968269824587396254173213426290999300636569789754841625253269581932292570254479639988331223011211965809569230992525954248190123376354043044927279535
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21541638,
1.5095221,
8.6804276
],
[
1.1704301,
10.29975627,
6.42609345
],
[
1.94360354,
5.63984333,
4.02360343
],
[
2.38753308,
7.11228652,
0.97314636
],
[
10.77467474,
5.37382716,
10.21021622
],
[
9.27121611,
8.53245573,
4.83766193
],
[
7.50123228,
0.20105376,
7.81518207
],
[
5.8259644,
2.38465016,
6.22255443
],
[
9.71645002,
2.62211982,
0.19724341
],
[
9.75142299,
0.49161132,
5.43222126
],
[
1.35357819,
10.01024976,
9.85245653
],
[
6.00604025,
6.53795996,
4.45596414
],
[
4.51800601,
10.2716958,
5.87775518
],
[
6.06145819,
2.95786518,
10.10489615
],
[
5.25755674,
6.46507707,
9.66733653
],
[
10.89561623,
6.03679624,
7.07161796
],
[
7.468767,
4.98192938,
1.18133513
],
[
3.79236944,
0.96452933,
3.01845641
],
[
8.30485275,
7.88435261,
8.14132439
],
[
10.26365568,
6.13971094,
2.06241428
],
[
2.30840466,
2.10447965,
5.94915707
],
[
4.29555095,
9.67008837,
0.25205238
],
[
0.4836778,
2.76070969,
3.33149758
],
[
9.10361625,
10.56081349,
10.89487856
],
[
2.98445088,
7.58058468,
6.99216892
],
[
2.97160135,
1.24130959,
11.08559309
],
[
2.94452044,
4.20521727,
8.58274546
],
[
3.66057108,
4.14701204,
0.75209152
],
[
7.17964852,
8.15735763,
0.40137348
],
[
7.53816197,
11.09816708,
2.30447954
],
[
3.45243272,
8.44299873,
3.69534872
],
[
8.56343084,
3.73290754,
4.91624404
],
[
0.8351684,
5.32855031,
8.69169642
],
[
7.74629704,
7.28436779,
5.11858042
],
[
5.8929753,
0.19896992,
6.63507891
],
[
10.75034023,
9.94952937,
5.49995237
],
[
3.80954504,
8.29031648,
1.74886532
],
[
0.26349602,
4.87495383,
3.06987456
],
[
10.12708802,
2.13703297,
4.23342989
],
[
3.49205805,
6.13506356,
8.269447
],
[
9.89237937,
7.61939927,
6.59225548
],
[
8.11873168,
9.67549777,
7.28137055
],
[
1.21294243,
6.39378066,
5.93087616
],
[
8.26656646,
8.65752582,
10.11075081
],
[
9.40666123,
0.94230109,
7.46118594
],
[
1.76682527,
8.90187829,
7.98117269
],
[
3.53647012,
6.00437741,
11.02019552
],
[
2.88283602,
0.08441377,
6.41836839
],
[
9.52983917,
4.79908628,
0.60479082
],
[
1.79264418,
3.67187672,
4.85965996
],
[
2.65046296,
3.41258635,
10.41607723
],
[
4.85287911,
1.5859065,
10.50179831
],
[
8.67522688,
0.80145404,
1.07576536
],
[
5.54940133,
4.03394538,
0.55497625
],
[
8.42914495,
9.51880136,
1.25009021
],
[
10.95027247,
9.95761357,
10.72170558
],
[
2.86874693,
5.21479335,
2.21746542
],
[
2.13213441,
8.63679229,
11.05840466
],
[
6.56315042,
4.17499048,
5.40545406
],
[
10.05284343,
7.47011453,
3.47687169
],
[
8.64022809,
10.49257741,
4.07511369
],
[
1.18880165,
0.81975205,
10.22916127
],
[
3.38391839,
10.69324087,
10.17036668
],
[
9.63927357,
6.40272239,
8.85950316
],
[
9.75711915,
4.63753017,
6.19405279
],
[
8.4281484,
6.81690586,
1.42992293
],
[
6.03405007,
9.83668806,
1.26898609
],
[
6.24684148,
6.02139247,
2.63133324
],
[
5.38389789,
8.43052172,
4.45418291
],
[
2.38478521,
8.92720811,
5.4378568
],
[
9.78608348,
1.12891987,
10.1314857
],
[
6.83059921,
6.18716681,
11.01490371
],
[
4.54059668,
8.83690105,
7.12992708
],
[
0.39320136,
11.00910117,
8.12500224
],
[
5.01653028,
4.42225318,
9.25589074
],
[
1.86149216,
1.42293169,
3.86564536
],
[
1.44092461,
2.68452174,
7.75386733
],
[
0.44027916,
6.22403362,
0.45037232
],
[
3.34016049,
11.21677366,
1.3188675
],
[
5.93269591,
0.8321663,
2.90873073
],
[
4.27363054,
1.92167678,
4.87119004
],
[
6.57807099,
7.00711792,
8.28145904
],
[
7.56538088,
11.1195047,
9.68387054
],
[
3.76894605,
6.52545712,
4.7901288
],
[
0.3891651,
0.90711377,
5.96996685
],
[
1.7546545,
7.43664817,
2.88497402
],
[
8.70904117,
4.57073182,
3.04868717
],
[
10.69725709,
3.42327736,
9.8425281
],
[
3.24005348,
2.34399928,
1.53947641
],
[
7.79608793,
3.26247523,
11.25281522
],
[
11.24411107,
2.33888682,
1.5222223
],
[
3.79745097,
10.43214672,
3.92894775
],
[
7.81251861,
1.86570279,
5.5044595
],
[
5.32198846,
8.25317051,
10.61260891
],
[
6.62842881,
2.3776016,
8.11710101
],
[
3.9083521,
3.05977427,
7.1472988
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4130"
] | null |
data/MD/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.