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_4724327076555515213631704
|
4724327076555515213631704574042397752250519242959555464079200611191786220618688928363857412153895102413657034760949978327667427665387789840167885313397176
| 2025-04-17T17:45:49
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2649
|
unknown
| 0.0068
| null | null | null | null | null |
CO_6118494851763168977485685
|
6118494851763168977485685905819420202433602983255471357986996393735792241810398756312447256016370265954328743313062738126305731727706852087588348516722645
|
10938857293651019795631060666943784647951234819026214149731375966931160613040761324075972120030158569274792136139804138136598211611121205855340279131516035
|
[
[
26.35705781,
0.02040523,
0.01993423
],
[
-0.0083022,
6.53087242,
0.011382
],
[
-1.2713051,
-0.01348393,
5.96056581
]
] |
[
[
11.71612663,
-0.05276834,
1.21466142
],
[
11.71332025,
3.21285581,
1.22007502
],
[
24.97216272,
-0.0549082,
1.32797772
],
[
24.96477642,
3.25177923,
1.32836748
],
[
0.19767019,
-0.10639818,
4.77606185
],
[
0.21257377,
3.24473188,
4.78654066
],
[
13.35514307,
-0.05770994,
4.72422385
],
[
13.35105479,
3.20798991,
4.72967639
],
[
5.11795367,
1.57167603,
1.18660698
],
[
5.07933848,
4.83341647,
1.20731469
],
[
18.32320339,
1.58870455,
1.24976585
],
[
18.32047451,
4.85457902,
1.25734654
],
[
6.76799097,
1.56944722,
4.70772275
],
[
6.76305137,
4.82931406,
4.7193467
],
[
19.94431122,
1.58321018,
4.75199587
],
[
19.9241019,
4.85043546,
4.76233359
],
[
10.28362475,
1.57231357,
4.07895411
],
[
10.27816092,
4.83790628,
4.08562742
],
[
23.45687245,
1.61315084,
4.18014624
],
[
23.39349977,
4.83570826,
4.18445883
],
[
1.64740679,
1.59819732,
1.88901837
],
[
1.64574003,
4.83618421,
1.9071218
],
[
14.79111131,
1.58286179,
1.86218612
],
[
14.78709169,
4.84824744,
1.86832117
],
[
3.7202558,
-0.07889414,
4.03462117
],
[
3.68822886,
3.20683517,
4.0784081
],
[
16.87337225,
-0.05062406,
4.10737174
],
[
16.86984419,
3.21309883,
4.11333972
],
[
8.18412187,
-0.06027491,
1.84074081
],
[
8.18418102,
3.2079663,
1.84388951
],
[
21.40918268,
-0.03841368,
1.89304523
],
[
21.40785267,
3.22182857,
1.88042692
],
[
10.36119149,
-0.0572343,
2.54256579
],
[
10.35826841,
3.20808633,
2.54799604
],
[
23.58252134,
-0.04471048,
2.6282407
],
[
23.54870559,
3.22960624,
2.60978065
],
[
1.61947038,
-0.1642372,
3.28777886
],
[
1.52624779,
3.29540819,
3.38667115
],
[
14.71066512,
-0.0531758,
3.39703632
],
[
14.7063466,
3.21273513,
3.40264092
],
[
3.79985114,
1.59122287,
2.55233793
],
[
3.72717038,
4.80207083,
2.5231039
],
[
16.95908294,
1.58498878,
2.57201859
],
[
16.95599882,
4.84904052,
2.57864034
],
[
8.11285293,
1.57181691,
3.37560757
],
[
8.10730116,
4.83547197,
3.38368606
],
[
21.3143529,
1.58728996,
3.43799671
],
[
21.28561738,
4.85546292,
3.4368238
],
[
9.9254895,
-0.06266308,
5.39911299
],
[
9.9206611,
3.20162153,
5.40493511
],
[
23.18725609,
-0.04401181,
5.50408865
],
[
23.0560736,
3.2188221,
5.54106392
],
[
2.04355637,
-0.17262267,
0.75584145
],
[
1.95476494,
3.3367802,
0.64476275
],
[
15.14789401,
-0.04727271,
0.53825318
],
[
15.14301379,
3.2187034,
0.54385182
],
[
3.26881407,
1.54941541,
5.38137659
],
[
3.32595665,
4.8390053,
5.38809382
],
[
16.52134551,
1.57856334,
5.43604294
],
[
16.52442844,
4.84359339,
5.44163239
],
[
8.54764384,
1.57512718,
0.5241553
],
[
8.55678708,
4.84388894,
0.53082965
],
[
21.73372865,
1.58614648,
0.56534722
],
[
21.73264199,
4.86837342,
0.57144529
],
[
-0.76413427,
1.69087437,
4.52423265
],
[
-0.85738111,
4.70516328,
4.44352913
],
[
12.44011955,
1.57443927,
4.44626968
],
[
12.43530322,
4.83994996,
4.45170811
],
[
12.63061119,
1.58051397,
1.4979128
],
[
12.62655316,
4.84638555,
1.50311674
],
[
25.86020554,
1.598282,
1.5930241
],
[
25.96179953,
4.86540368,
1.59176662
],
[
5.85735799,
-0.06681247,
4.43050857
],
[
5.84741294,
3.19879511,
4.43417009
],
[
19.02990567,
-0.04659393,
4.46530861
],
[
19.0272852,
3.21341843,
4.47863545
],
[
6.02104588,
-0.06510461,
1.47974169
],
[
6.02987564,
3.20668142,
1.4590991
],
[
19.24105337,
-0.04242723,
1.52799757
],
[
19.23881863,
3.22161029,
1.53429484
]
] |
[
true,
true,
true
] |
Ga16In16O48
|
GaInO3
|
A3BC
|
[
"Ga",
"In",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
31,
31,
31,
31,
49,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4714861542619090353982510
|
4714861542619090353982510455019580519699974472809178350182263339395441319733329736634910674683715162753704641370508777007379884695596817403848751484624795
| 2025-04-16T17:18:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.5224
|
unknown
| 0.07676
| null | null | null | null | null |
CO_4675002772313816546716219
|
4675002772313816546716219103740020425354671288173989117892203503487062952553626552805303491351451548469032236543861205038238918136539725110260429207301073
|
1099680095726790655814356153836862320726191750111835503842584392771121918218327508455739257545898105101769725743606867719290768259617933141460439366374251
|
[
[
10.26974376,
-0.05319008,
-0.10754925
],
[
-0.10759773,
8.72918696,
-0.05328993
],
[
-0.01640709,
0.06499612,
9.40761023
]
] |
[
[
1.56645642,
7.40676175,
6.54824374
],
[
6.7783505,
7.41807172,
6.47447653
],
[
3.61337826,
1.24461462,
1.75312217
],
[
8.55376889,
1.31820071,
1.72789445
],
[
0.99224439,
3.15449145,
1.7707012
],
[
6.11005776,
2.97337766,
1.70146538
],
[
4.10349216,
5.76700491,
6.38474914
],
[
9.294675,
5.7203056,
6.48035631
],
[
0.83493874,
5.79646646,
-0.0763089
],
[
6.07499825,
5.70263098,
-0.04369493
],
[
4.14890013,
2.96842783,
4.64966309
],
[
9.20417685,
2.97049549,
4.68290249
],
[
1.57956514,
1.41777773,
4.85994762
],
[
6.75204728,
1.42975447,
4.58241161
],
[
3.37967081,
7.3209378,
9.3730991
],
[
8.53427145,
7.31541482,
9.28817736
],
[
0.74875622,
0.30564989,
9.38432459
],
[
6.0926029,
0.30149981,
9.27603608
],
[
4.38094785,
8.54787225,
4.55460768
],
[
9.1024501,
8.28468625,
4.51584097
],
[
1.40673936,
4.64238067,
4.71611675
],
[
6.84940607,
4.65391901,
4.55373008
],
[
3.45614631,
4.04955811,
9.17756138
],
[
8.50699506,
4.16315137,
9.23462653
],
[
3.39590932,
1.22424406,
7.54849871
],
[
8.63930257,
1.35594073,
7.34094221
],
[
1.56958243,
7.33256943,
2.61188893
],
[
6.64555682,
7.37540692,
2.50027771
],
[
4.18496793,
5.64099297,
2.5691055
],
[
9.14442516,
5.54003439,
2.50840691
],
[
0.7721542,
3.08676109,
7.38361711
],
[
6.15588405,
3.06699396,
7.26922912
],
[
4.27272905,
5.78940146,
8.48550354
],
[
9.38942551,
5.76560598,
8.25951864
],
[
0.64388048,
3.09508628,
3.82833743
],
[
6.02571925,
2.99138875,
3.4936695
],
[
3.42887064,
1.22968469,
3.54131943
],
[
8.37623882,
1.43299286,
3.54778562
],
[
1.77143891,
7.24530726,
8.31003359
],
[
6.83474224,
7.27684057,
8.28272452
],
[
2.75203304,
0.04440248,
6.09110595
],
[
7.71103695,
0.17850573,
5.9403468
],
[
2.52540003,
8.63344608,
1.03460887
],
[
7.53493808,
8.57720952,
1.06668009
],
[
5.16182916,
4.34684584,
1.03191165
],
[
9.98734225,
4.59584333,
1.04175121
],
[
-0.03713896,
4.37114493,
6.01734574
],
[
5.42166176,
4.30706442,
5.79518542
],
[
0.02815818,
7.26410698,
0.86052424
],
[
5.28623544,
7.08224136,
1.08857559
],
[
5.12867788,
1.35739308,
5.59159107
],
[
9.98309364,
1.66568619,
5.99364123
],
[
2.23187873,
3.08004696,
6.00520395
],
[
7.47065371,
2.86279555,
5.67507512
],
[
2.51753497,
5.94892462,
1.05225707
],
[
7.77429701,
5.79548508,
0.88989098
],
[
5.14056569,
7.43674697,
5.86010206
],
[
10.14456324,
7.2129761,
6.01728071
],
[
-0.02708189,
1.3990917,
1.30844106
],
[
5.29168458,
1.45363049,
1.19572061
],
[
2.9166781,
2.79663723,
1.19907802
],
[
7.79139529,
2.83896009,
1.12599943
],
[
2.16614301,
5.90986889,
5.8493499
],
[
7.64827279,
5.95716171,
5.83327922
],
[
1.62275476,
1.55018993,
8.20263968
],
[
6.93376026,
1.5136682,
8.06596261
],
[
3.43911685,
7.31679467,
3.61948594
],
[
8.36298862,
7.07922332,
3.03982374
],
[
0.50641497,
5.73744173,
3.49638498
],
[
6.06944986,
5.8525847,
3.43588636
],
[
4.31444073,
2.84639075,
7.94377428
],
[
9.36500394,
2.92259837,
8.14013623
],
[
4.36882651,
-0.08517096,
8.49680585
],
[
9.33142629,
-0.00215057,
8.3420974
],
[
0.56905503,
8.78456634,
3.64252382
],
[
5.9694648,
8.69956279,
3.57181122
],
[
2.9769717,
4.39063883,
3.73092912
],
[
8.39699336,
4.36231544,
3.65161796
],
[
1.60621355,
4.33656672,
8.55999322
],
[
6.88092229,
4.42370902,
8.35965507
]
] |
[
true,
true,
true
] |
Al19Ga6In7O48
|
Al19Ga6In7O48
|
A48B19C7D6
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2375,
0.075,
0.0875,
0.6
] |
[
13,
13,
13,
13,
49,
13,
49,
13,
13,
13,
49,
31,
49,
13,
13,
13,
31,
31,
13,
49,
13,
13,
31,
13,
31,
13,
49,
13,
49,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4717931015579140796985879
|
4717931015579140796985879711476371009131537583749467104358371859832483273166892756604973128027630140792421798393276554894442923334155140703048326837760944
| 2025-04-16T20:41:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.7401
|
unknown
| 0.07444
| null | null | null | null | null |
CO_1024769782606315811338062
|
10247697826063158113380627883139892792904364336398119008606861151283337782101836167404431144695956723255127292555718533146230895787791600238279662331161446
|
11147464951479382243112129475497374641404267002424730120502202535736751335698952451565666796879056920715610688959365874577573140752397650745614845149502655
|
[
[
5.67630099,
0.02136381,
0.00430511
],
[
-0.0363478,
9.64033131,
0.04551176
],
[
-0.01046345,
-0.04503476,
10.26471065
]
] |
[
[
1.03402711,
6.39730282,
0.00377888
],
[
4.60323971,
3.24534998,
5.12316271
],
[
1.77111527,
1.55790518,
5.11387463
],
[
3.86554365,
8.08556996,
0.01268885
],
[
3.90248548,
1.45249943,
7.96042948
],
[
1.7285076,
8.16734759,
2.8587988
],
[
4.57398988,
6.29759673,
2.85152006
],
[
1.05793757,
3.32196045,
7.96787056
],
[
1.73190609,
8.21171967,
7.07650632
],
[
3.90212653,
1.41341733,
1.9141864
],
[
1.05644048,
3.4112821,
1.9212149
],
[
4.57767758,
6.21327002,
7.06957182
],
[
1.00852776,
0.2460969,
10.13801346
],
[
4.61837248,
9.35329005,
5.0522402
],
[
1.79633539,
5.09193461,
5.02898947
],
[
3.83118118,
4.50715951,
10.16088762
],
[
4.75854301,
6.32091804,
9.16272586
],
[
0.87103861,
3.28736203,
4.0132511
],
[
3.71516154,
1.51929065,
4.00697507
],
[
1.91320594,
8.0888696,
9.16896582
],
[
2.97357765,
0.14242251,
6.39451522
],
[
2.66132746,
9.4892464,
1.30490178
],
[
5.51665218,
4.99469882,
1.28645442
],
[
0.11879907,
4.63646597,
6.41282064
],
[
5.44817003,
8.02105462,
6.5248186
],
[
0.18654502,
1.6087931,
1.35822379
],
[
3.01895194,
3.21485849,
1.36845945
],
[
2.61591023,
6.4152929,
6.51534995
],
[
0.1304913,
7.96198958,
1.22505272
],
[
5.50467601,
1.6694678,
6.33148676
],
[
2.66187279,
3.12809203,
6.33723907
],
[
2.97496856,
6.50300962,
1.21978009
],
[
1.96131181,
1.60184497,
8.82413531
],
[
3.66894117,
8.01021939,
3.72260104
],
[
0.83639468,
6.44010136,
3.71300289
],
[
4.79354582,
3.17144247,
8.83298917
],
[
4.79018687,
0.00479947,
9.23261576
],
[
0.83905811,
9.60198928,
4.14405452
],
[
3.69513586,
4.84443599,
4.1236188
],
[
1.93437253,
4.76410992,
9.25376613
]
] |
[
true,
true,
true
] |
In16O24
|
In2O3
|
A3B2
|
[
"In",
"O"
] |
[
0.4,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 2
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4723635019615434319267144
|
4723635019615434319267144428192019540329974103646493637098676417547140953472585545060016828637079045522678010405996780087311584962967398488863567534054690
| 2025-04-16T22:03:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.1875
|
unknown
| 0.07068
| null | null | null | null | null |
CO_3558962241813839591735906
|
3558962241813839591735906292604512459508076934046801025617553271270179499755201746756151270965225813900079451142662833632354078947981083756657860002757250
|
13356836007231552675740941612993661034991784828745100603306802317771110904258699518773679201711346034243907104346926965664555837435227236995228038320031153
|
[
[
10.09461531,
0.02375131,
-0.06153199
],
[
0.0552559,
8.61129286,
-0.03098418
],
[
-0.00128457,
0.05538491,
9.29953469
]
] |
[
[
1.67795781,
7.33400197,
6.43861922
],
[
6.71065067,
7.46426798,
6.3712397
],
[
3.39737578,
1.35828828,
1.64908695
],
[
8.53779813,
1.37881618,
1.76018207
],
[
0.91159133,
3.01784251,
1.80417825
],
[
5.97393039,
2.95664772,
1.75319975
],
[
4.10274056,
5.55417644,
6.50409986
],
[
9.28875824,
5.71565826,
6.38655327
],
[
0.94597256,
5.69514075,
-0.07988312
],
[
5.94662972,
5.65170464,
-0.02784769
],
[
4.14211475,
2.98307817,
4.60277086
],
[
9.22763128,
3.05310541,
4.64180574
],
[
1.51879387,
1.50171311,
4.73991024
],
[
6.90499947,
1.52043244,
4.58401655
],
[
3.48675148,
7.26313666,
9.25172263
],
[
8.56757426,
7.33769526,
9.24525212
],
[
0.85728115,
0.34540417,
9.18149253
],
[
5.98487174,
0.39934149,
9.17930905
],
[
4.15612607,
8.38256426,
4.58263129
],
[
9.30124466,
8.32953633,
4.53213081
],
[
1.62852093,
4.59495686,
4.60984881
],
[
6.80618735,
4.52617326,
4.63075179
],
[
3.316828,
4.14081656,
9.23100472
],
[
8.44182779,
4.11889882,
9.17553913
],
[
3.45789541,
1.35025589,
7.40186998
],
[
8.56578318,
1.44375777,
7.24452454
],
[
1.56994204,
7.28548289,
2.53159324
],
[
6.69120604,
7.25874414,
2.55773233
],
[
4.20266221,
5.55178139,
2.52945244
],
[
9.16991417,
5.52385094,
2.59191901
],
[
0.90524454,
3.035103,
7.2408437
],
[
5.86675505,
3.00481658,
7.29153709
],
[
4.25838211,
5.68005279,
8.29211814
],
[
9.34066061,
5.82473721,
8.18999451
],
[
0.73019318,
2.99602642,
3.61757441
],
[
6.01868995,
2.86312474,
3.55950771
],
[
3.18775209,
1.38122132,
3.45583217
],
[
8.47512809,
1.42489785,
3.57612519
],
[
1.81492153,
7.27510782,
8.21887287
],
[
6.81571643,
7.2993503,
8.44712544
],
[
2.51510183,
0.22457351,
6.00466263
],
[
7.92203798,
0.34047446,
5.78828939
],
[
2.51349867,
8.58624579,
0.97147259
],
[
7.59410351,
8.64284788,
1.05402791
],
[
4.95221962,
4.33575721,
1.19717099
],
[
10.04964336,
4.46380906,
1.13620733
],
[
0.10504277,
4.30641891,
5.83127978
],
[
5.27009925,
4.29473917,
5.95128576
],
[
0.15607303,
7.17161352,
0.88961115
],
[
5.0882467,
6.90998258,
1.06436247
],
[
4.9116239,
1.58626318,
6.03963921
],
[
9.99056145,
1.79419875,
5.84758299
],
[
2.27052569,
3.00080916,
5.76701653
],
[
7.49527868,
2.91927124,
5.64428627
],
[
2.63095309,
5.75398982,
0.93277277
],
[
7.79678534,
5.83552002,
1.08164009
],
[
4.79727971,
7.06595861,
6.03052898
],
[
10.0795994,
7.22878693,
5.85677029
],
[
0.12566967,
1.48284907,
1.25372929
],
[
5.15010708,
1.42971798,
1.23923026
],
[
2.58563461,
2.88248595,
1.20337071
],
[
7.65632128,
2.83241725,
1.21987984
],
[
2.45079916,
5.81710872,
5.84648507
],
[
7.6438705,
5.72111201,
5.78764015
],
[
1.7251914,
1.55296491,
8.07833782
],
[
6.80580991,
1.53828753,
7.98658449
],
[
3.50753074,
7.07623339,
3.17358851
],
[
8.62645429,
7.13579249,
3.36177305
],
[
0.70227611,
5.63969269,
3.46091052
],
[
5.80135648,
5.57655592,
3.50092396
],
[
4.19175676,
2.91520473,
8.12898035
],
[
9.31668554,
2.93612641,
8.00025258
],
[
4.31304176,
0.06108926,
8.41360724
],
[
9.29447186,
0.1309199,
8.29297301
],
[
0.77912856,
8.683041,
3.84642746
],
[
6.10289226,
8.69208842,
3.94956562
],
[
3.16882947,
4.45906747,
3.56706287
],
[
8.36118955,
4.30442957,
3.63294692
],
[
1.69594302,
4.34530838,
8.30014501
],
[
6.70578347,
4.33569101,
8.34689425
]
] |
[
true,
true,
true
] |
Al25Ga2In5O48
|
Al25Ga2In5O48
|
A48B25C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.3125,
0.025,
0.0625,
0.6
] |
[
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
31,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
31,
13,
13,
49,
49,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1064671953331760776249684
|
10646719533317607762496847020664586091404814149226252521388703306708779029432442218507792246172257215818545957393350302919221659590132616539096907975644921
| 2025-04-16T19:01:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.7216
|
unknown
| 0.04692
| null | null | null | null | null |
CO_1228900082570586097339829
|
12289000825705860973398294915236521512199252512488499636048697021769747128510826548416361970377517615974713417941323466823011220737887758486087383995739423
|
8329382433399179089314588441017566009914297743279652561153729910346534484138483661827234236399926182909330029277674054247334041999175608638404952397012521
|
[
[
9.96911233,
-0.03424744,
0.06460457
],
[
0.04666097,
8.54555213,
0.04787241
],
[
0.03683585,
-0.04174526,
9.25877849
]
] |
[
[
1.62835024,
7.18128262,
6.52255175
],
[
6.68852663,
7.12136118,
6.55546923
],
[
3.32550112,
1.31842213,
1.76401054
],
[
8.34701653,
1.2896939,
1.8564003
],
[
0.87092355,
2.95983166,
1.77806415
],
[
5.85648606,
2.92378197,
1.851377
],
[
4.13226299,
5.47296135,
6.58842486
],
[
9.1391102,
5.54118979,
6.53316326
],
[
0.9467693,
5.67993459,
0.08915803
],
[
5.92291383,
5.6608301,
0.1120063
],
[
4.1072542,
2.88686961,
4.61103613
],
[
9.08724164,
2.88813581,
4.64445445
],
[
1.56743595,
1.35968297,
4.56603665
],
[
6.61454853,
1.36034373,
4.63289521
],
[
3.46399741,
7.0658107,
9.41287213
],
[
8.46913284,
7.06580872,
9.39997105
],
[
0.89045737,
0.13672561,
9.32625015
],
[
5.89403465,
0.19734673,
9.33396279
],
[
4.2124714,
8.16999157,
4.58011195
],
[
9.17014911,
8.20387951,
4.61335149
],
[
1.71073359,
4.52560154,
4.54577862
],
[
6.66103111,
4.49383564,
4.64344609
],
[
3.42134126,
4.07237035,
9.34646126
],
[
8.33844521,
4.04147772,
9.37759088
],
[
3.54611477,
1.2204676,
7.29795889
],
[
8.39370913,
1.21453555,
7.30175792
],
[
1.5726088,
7.19266924,
2.65369261
],
[
6.66490644,
7.16174955,
2.67556826
],
[
4.1671374,
5.52605987,
2.65450553
],
[
9.12475925,
5.50608359,
2.73944203
],
[
0.99602994,
2.99526627,
7.24366692
],
[
5.94705275,
3.05400927,
7.34101113
],
[
4.30936287,
5.62557933,
8.39539539
],
[
9.29039909,
5.60632049,
8.36262332
],
[
0.78307184,
2.91270318,
3.57846626
],
[
5.78660925,
2.902637,
3.64984701
],
[
3.20499228,
1.43679577,
3.54992186
],
[
8.28627474,
1.3552816,
3.66060784
],
[
1.82389063,
7.1141269,
8.33839497
],
[
6.83649399,
7.12424931,
8.36938912
],
[
2.4151931,
0.05962126,
5.78956838
],
[
7.53084572,
-0.04990553,
5.73501215
],
[
2.42534956,
8.41389504,
1.2832316
],
[
7.44291622,
8.42812738,
1.26001684
],
[
4.92647778,
4.3554889,
1.28967616
],
[
9.87794893,
4.35702171,
1.29796527
],
[
0.0892618,
4.25023584,
5.68929053
],
[
5.14271137,
4.14334082,
5.88082236
],
[
0.20768294,
7.02674976,
1.18674856
],
[
5.21194102,
6.96045758,
1.27448318
],
[
4.95455481,
1.50466873,
5.62443681
],
[
9.900674,
1.47615034,
5.65344789
],
[
2.43956414,
2.79577298,
5.58255421
],
[
7.37636421,
2.76340201,
5.72689493
],
[
2.6733301,
5.72299495,
1.1561126
],
[
7.6532166,
5.73023534,
1.18905499
],
[
5.00044566,
6.96026998,
6.13225678
],
[
9.91895824,
7.06267796,
5.99055054
],
[
0.0641679,
1.44577883,
1.26968002
],
[
5.03283524,
1.4414325,
1.29534806
],
[
2.55840948,
2.83709062,
1.23357278
],
[
7.53571048,
2.79244316,
1.31190534
],
[
2.47203242,
5.68713883,
5.93673586
],
[
7.46892868,
5.63509154,
5.96728024
],
[
1.67420775,
1.29442385,
8.21053321
],
[
6.45775018,
1.43458842,
8.09265263
],
[
3.23590512,
6.92531085,
3.31794988
],
[
8.35954563,
7.0320442,
3.43695259
],
[
0.82930478,
5.68846316,
3.42459113
],
[
5.82819607,
5.72035446,
3.52071477
],
[
4.2703673,
3.01753515,
8.10600885
],
[
9.10319092,
2.92384662,
8.22309147
],
[
4.32721817,
-0.19429814,
8.54734817
],
[
9.30265664,
-0.18634165,
8.50470247
],
[
0.82262668,
8.49817684,
3.69926204
],
[
6.01478647,
8.55677538,
3.6258128
],
[
3.34815244,
4.27723165,
3.70819409
],
[
8.26221239,
4.24523831,
3.73006744
],
[
1.87099869,
4.38420595,
8.44972147
],
[
6.74888282,
4.27489112,
8.43490213
]
] |
[
true,
true,
true
] |
Al28In4O48
|
Al7InO12
|
A12B7C
|
[
"Al",
"In",
"O"
] |
[
0.35,
0.05,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
49,
49,
13,
13,
13,
13,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1065053638402144386513392
|
1065053638402144386513392520874189109493583657279938595414099613011433007957486942863894271157528680664248325009343315226534001303469584260469474629315687
| 2025-04-17T18:06:06
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9226
|
unknown
| 0.10036
| null | null | null | null | null |
CO_2177775745660032051267249
|
2177775745660032051267249005817950542759210407669757505728099047993273329091999299405821901438814637715834455635461027430432100346714073823273657682067936
|
13378519907856816452357613330689669368683230000266676373821109727025107748982866202314745089227534600823603440122535123495493294481425804069438742734740028
|
[
[
6.44186892,
-0.03476897,
-0.01236895
],
[
-3.18469226,
5.62369506,
-0.00323938
],
[
0.04231769,
-0.03364104,
24.14693435
]
] |
[
[
0.05963205,
-0.00282441,
6.04003888
],
[
0.0268016,
-0.06688281,
18.10294836
],
[
4.86518728,
2.65254594,
6.14141377
],
[
4.87895516,
2.76153935,
18.1262694
],
[
3.19557686,
-0.03065134,
5.99339581
],
[
3.24955647,
-0.08633483,
18.07246319
],
[
1.66163297,
2.8170817,
6.04523653
],
[
1.66268953,
2.75727059,
18.16054576
],
[
0.01828702,
-0.02428253,
0.01893357
],
[
0.01342877,
-0.01019027,
12.02550052
],
[
4.85005104,
2.81090266,
-0.02090201
],
[
4.86753462,
2.76597419,
12.0246538
],
[
3.21035976,
-0.03102852,
0.04142522
],
[
3.2605044,
-0.03059757,
12.07031761
],
[
1.64015064,
2.81102053,
-0.06412988
],
[
1.67019979,
2.79732786,
12.1055785
],
[
-0.00291884,
1.86201862,
3.03517754
],
[
0.04051908,
1.80432695,
15.1398647
],
[
-1.57265013,
4.73550607,
3.08437414
],
[
-1.54945823,
4.66870496,
15.06012379
],
[
3.2736239,
1.849023,
3.01439575
],
[
3.26175787,
1.79813435,
15.14244547
],
[
1.65262549,
4.69841941,
3.02837862
],
[
1.66916591,
4.64753407,
15.12781827
],
[
1.64482156,
0.8982194,
9.02589339
],
[
1.6516029,
0.88616287,
21.09496596
],
[
0.02908176,
3.76375825,
9.02718294
],
[
0.04558154,
3.69230503,
21.11571099
],
[
4.86261718,
0.88148506,
9.02906337
],
[
4.86131582,
0.8736008,
21.10305664
],
[
3.29026752,
3.75217109,
9.00068312
],
[
3.29133448,
3.68830014,
21.07631839
],
[
-0.06655755,
1.74864637,
5.16207019
],
[
0.05362953,
1.76745828,
17.23856775
],
[
-1.6107945,
4.88559628,
4.9820573
],
[
-1.5834518,
4.66876123,
17.17501684
],
[
3.36032123,
1.78135469,
5.07807708
],
[
3.25121488,
1.8136845,
17.14542265
],
[
1.69951146,
4.81605248,
5.03896075
],
[
1.69776707,
4.6293202,
17.10905918
],
[
1.59039902,
0.81137918,
7.02834575
],
[
1.60994915,
0.90007373,
19.08095857
],
[
-0.09201774,
3.78455879,
6.99249565
],
[
0.08699578,
3.65643405,
19.10401938
],
[
4.90935675,
0.87974145,
7.09487904
],
[
4.90280303,
0.82302196,
18.96178951
],
[
3.39967425,
3.82684607,
6.98276818
],
[
3.24142872,
3.71267468,
19.09104816
],
[
1.65970496,
0.83204199,
11.02211311
],
[
1.67107787,
0.79980167,
23.13510496
],
[
0.06281514,
3.84492962,
11.02533003
],
[
-0.02633315,
3.73329293,
23.079592
],
[
4.84788349,
0.79385192,
10.98474689
],
[
4.8506063,
0.86067257,
23.21963586
],
[
3.26079504,
3.83370741,
11.02856699
],
[
3.38808434,
3.72389108,
23.10478095
],
[
-0.06951556,
1.83256368,
0.91172372
],
[
0.02995207,
1.71118735,
13.01136149
],
[
-1.54586339,
4.70728953,
1.0201949
],
[
-1.52793478,
4.77808,
13.12147716
],
[
3.31053614,
1.80733481,
1.01860293
],
[
3.27694712,
1.68831031,
13.10754531
],
[
1.61790659,
4.74071932,
1.02670552
],
[
1.6483244,
4.77904263,
13.13165034
],
[
0.00023603,
-0.17173473,
2.95584254
],
[
0.03284773,
-0.23355687,
15.1643442
],
[
4.75464957,
2.94836738,
3.06249402
],
[
4.77486527,
2.87569133,
15.06418726
],
[
3.23894655,
-0.06595303,
3.0276287
],
[
3.24122705,
-0.12182354,
15.19170792
],
[
1.7454315,
2.92048962,
3.10933981
],
[
1.76104578,
2.88517943,
15.00411305
],
[
-0.02108606,
0.02746254,
9.04745088
],
[
0.13522565,
-0.15531972,
21.10634698
],
[
4.86711372,
2.70594153,
9.09154902
],
[
4.87781875,
2.90930919,
21.03203252
],
[
3.29747908,
0.00779076,
8.98357077
],
[
3.14492358,
-0.18378222,
21.03819839
],
[
1.65999702,
2.80337332,
8.94290973
],
[
1.67562002,
2.82405406,
21.17308671
]
] |
[
true,
true,
true
] |
Al9Ga16In7O48
|
Al9Ga16In7O48
|
A48B16C9D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1125,
0.2,
0.0875,
0.6
] |
[
13,
13,
31,
31,
31,
31,
49,
31,
31,
31,
31,
49,
31,
31,
49,
49,
49,
49,
13,
13,
31,
31,
13,
13,
31,
31,
31,
13,
13,
49,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1022202946446974798008797
|
10222029464469747980087978134484119780625716924669318628324485863142441960490106079522811465850781067589242410643466228216962098799346392148076809912339152
| 2025-04-16T22:04:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2519
|
unknown
| 0.04704
| null | null | null | null | null |
CO_5405087597106282339404610
|
5405087597106282339404610222207781359780091360041902309866018072745992776720759854015953023041560827108490396255735941881818072209528060802936610444040584
|
11884483050368962009429102039446394411813691843834088017212033138078521404455202162444619693044148721244666439127309263646419801123607639201644937053830265
|
[
[
13.07380781,
0.0250135,
-0.05284307
],
[
-0.00590599,
3.26801759,
-0.01403191
],
[
-1.22150135,
0.02147446,
5.99150417
]
] |
[
[
11.59841992,
-0.03017142,
1.1412907
],
[
0.20218202,
-0.03836815,
4.70873349
],
[
5.34363371,
1.59246035,
1.16797247
],
[
6.85996219,
1.60892346,
4.79223143
],
[
10.19922313,
1.61247393,
4.03313333
],
[
1.59399661,
1.58695593,
1.81786736
],
[
3.72599219,
-0.03363127,
4.02146754
],
[
8.31452271,
-0.03168272,
1.84363104
],
[
9.85626834,
-0.01663545,
5.36656775
],
[
1.93703472,
-0.05197528,
0.49516313
],
[
3.30974402,
1.60517607,
5.30521197
],
[
8.51718279,
1.59685212,
0.65777287
],
[
10.2234883,
-0.0275944,
2.46078141
],
[
1.51686067,
-0.04075882,
3.35055422
],
[
3.75555587,
1.59402596,
2.53678576
],
[
8.11872942,
1.6049075,
3.3621786
],
[
-0.72802507,
1.59288216,
4.43194205
],
[
12.49883563,
1.60676542,
1.43501352
],
[
5.87298098,
-0.02755158,
4.63428781
],
[
6.40125965,
-0.03713756,
1.76216362
]
] |
[
true,
true,
true
] |
Ga4In4O12
|
GaInO3
|
A3BC
|
[
"Ga",
"In",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
31,
31,
49,
31,
49,
49,
49,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1022247711278755972587839
|
10222477112787559725878396152655778376548998611409762453447871012631730889406346464078064893178407969560439415786327972386743756971267977824003602361695923
| 2025-04-16T17:10:51
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2706
|
unknown
| 0.07192
| null | null | null | null | null |
CO_4343051454624938312466164
|
4343051454624938312466164986524647334948363285951071946056638427970203206760285381129614031796711392363346731719802425811149663539572592041144492840180828
|
6838332908070551942874187036628318021676194568750380087027629656449092251144829993444024925485289665258435965268685262876912400139279432683549643348209770
|
[
[
9.96897501,
0.00382642,
0.02503404
],
[
-0.01726359,
9.97075056,
0.08891365
],
[
-0.04554468,
0.02840561,
9.96065424
]
] |
[
[
7.45527415,
2.5012198,
7.50383007
],
[
2.49549708,
7.47247819,
7.55770034
],
[
7.40483769,
7.49902655,
2.56068973
],
[
7.34131078,
7.50208531,
7.49375479
],
[
2.5624073,
7.42981328,
2.51279186
],
[
7.46709718,
2.50172735,
2.54702364
],
[
2.40393833,
2.58076175,
7.53947834
],
[
2.49044157,
2.52733168,
2.51130187
],
[
7.47135994,
4.73782686,
5.04182173
],
[
2.5153086,
9.64149932,
0.05094747
],
[
7.51524252,
5.39873266,
0.07258441
],
[
4.9333907,
7.42076599,
4.67875508
],
[
-0.00354522,
2.5355582,
9.68131981
],
[
-0.04286659,
7.38995207,
5.36973499
],
[
4.54539073,
5.07564179,
7.53231403
],
[
9.64178638,
-0.03704279,
2.53884072
],
[
5.17397272,
0.13842815,
7.60010141
],
[
2.48484643,
5.34673302,
5.05436385
],
[
7.39614804,
0.277246,
0.01902611
],
[
2.468254,
4.65409228,
0.07019965
],
[
4.91975008,
2.5250852,
5.36673188
],
[
0.01217218,
7.46840998,
0.41531627
],
[
0.07275216,
2.56487392,
4.70288777
],
[
5.28748359,
5.06192286,
2.4987377
],
[
0.31712052,
-0.03290101,
7.50675154
],
[
4.61018605,
-0.05277238,
2.44000766
],
[
2.54564886,
0.3156884,
4.98684144
],
[
4.85644797,
2.48726846,
0.37233324
],
[
0.41144067,
4.98642408,
2.54688773
],
[
7.30670548,
9.54600582,
5.02807058
],
[
4.91772671,
7.56705052,
9.69651534
],
[
9.65593615,
5.00621642,
7.57338511
],
[
6.11130026,
3.92997015,
6.60077077
],
[
3.77981015,
9.09773672,
8.52866872
],
[
8.71025781,
6.17974982,
1.77381584
],
[
6.01598405,
6.21578307,
8.57486105
],
[
6.51941624,
6.31771295,
3.92765526
],
[
8.44286055,
3.92257705,
8.84531738
],
[
1.48425315,
8.75473927,
6.1329357
],
[
8.45829321,
6.0703222,
6.31978347
],
[
3.77475368,
6.54962862,
6.05051475
],
[
8.74721303,
8.24409531,
3.79962368
],
[
5.83495638,
1.51607235,
8.74395441
],
[
5.84394125,
8.27369302,
6.05704317
],
[
3.86060722,
6.08767922,
3.6577324
],
[
6.11453754,
1.1289541,
1.55598368
],
[
1.10328998,
4.15477698,
8.58704418
],
[
3.67214185,
3.95062483,
1.55987761
],
[
3.32531936,
3.94552122,
6.0610379
],
[
1.61078364,
6.0326184,
1.06304138
],
[
8.42248789,
1.14923638,
3.99872631
],
[
1.7450419,
3.89012299,
3.94667889
],
[
6.07715192,
3.48937528,
3.86676796
],
[
1.11429027,
1.52126483,
6.20657303
],
[
3.80394926,
8.44006827,
1.03345995
],
[
3.83884365,
1.6249529,
3.73117692
],
[
1.25277867,
8.93417806,
1.5606364
],
[
8.82684294,
3.90871083,
3.51739508
],
[
3.83840623,
1.09526217,
6.63371297
],
[
1.23052555,
1.19686651,
3.39165471
],
[
1.57209696,
1.12015024,
8.97714102
],
[
3.58311342,
8.69818087,
4.04860961
],
[
6.47989959,
3.8551328,
1.10224834
],
[
3.27920653,
1.08140261,
1.08469027
],
[
8.85593777,
1.52773988,
1.22635704
],
[
3.65129735,
3.61089062,
8.93220865
],
[
1.26789932,
6.46965768,
3.95772208
],
[
1.26406108,
3.40827144,
1.21013113
],
[
8.74281267,
1.08731495,
8.49113798
],
[
1.14427867,
5.85729369,
6.54160478
],
[
6.13500052,
8.70139511,
3.35347933
],
[
8.72212394,
8.86978606,
6.5868033
],
[
8.27886828,
8.70150706,
1.24899761
],
[
6.38873523,
1.01220454,
6.25093277
],
[
3.40468941,
6.20389742,
9.09901508
],
[
6.28200451,
8.88937283,
8.80307415
],
[
1.22467129,
8.50901108,
8.97362253
],
[
6.10115553,
6.76757338,
1.23784906
],
[
9.03263413,
3.55978305,
6.34250402
],
[
8.99050317,
6.49043148,
8.78185668
]
] |
[
true,
true,
true
] |
Al7Ga2In23O48
|
Al7Ga2In23O48
|
A48B23C7D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0875,
0.025,
0.2875,
0.6
] |
[
49,
49,
13,
49,
49,
49,
49,
31,
49,
13,
49,
13,
49,
49,
49,
49,
13,
13,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1065973411681424036227023
|
10659734116814240362270231294732956924983561728335712773509261672856022629012635493144530440497620758335103636249743212141456358226346440353266403445117857
| 2025-04-16T15:43:44
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.7804
|
unknown
| 0.02424
| null | null | null | null | null |
CO_1797459015303668846574523
|
1797459015303668846574523741869506233522497922954067642086973113525995205893491021968880337076674425252866534180251550822096686769919381816375990280898715
|
2553144265725434314404165575791425796483241951168794382380846539459589480981924675446974774022741925844308884228808146817879133213958696499274595762518502
|
[
[
4.93593163,
0.01402058,
-0.00328678
],
[
-2.47993615,
4.2672893,
0.00149634
],
[
0.00858709,
0.00027362,
13.38667497
]
] |
[
[
0.00127647,
0.00001558,
1.99620034
],
[
0.00570583,
0.00024627,
8.664433
],
[
0.00736046,
0.00027475,
11.37524709
],
[
0.00283234,
0.00006279,
4.75220608
],
[
2.46802105,
1.43183467,
6.43963612
],
[
2.47249101,
1.43211859,
13.06174447
],
[
2.46549025,
1.43176046,
2.53018655
],
[
2.46983115,
1.43192431,
9.15645556
],
[
-0.00089033,
2.84982577,
10.82899361
],
[
-0.00532072,
2.84967874,
4.20307484
],
[
-0.00353531,
2.84968881,
7.00510321
],
[
-0.00785371,
2.84948869,
0.29917684
],
[
3.48973199,
0.00503572,
3.36682288
],
[
0.71844384,
1.25883574,
3.36842876
],
[
-1.74590249,
3.01760911,
3.37022117
],
[
1.77193312,
2.97220271,
9.99875046
],
[
-0.7821006,
1.25291951,
10.00025948
],
[
1.48572277,
0.05686785,
9.99883119
],
[
0.99046944,
1.38075706,
7.82573284
],
[
3.16404038,
2.73803735,
7.82409972
],
[
3.25261275,
0.17710317,
7.82441523
],
[
1.66124087,
0.13014953,
1.13505844
],
[
1.73914269,
2.77834356,
1.13463453
],
[
3.99363636,
1.38682022,
1.13325499
],
[
-1.52699728,
2.89855738,
12.23106511
],
[
0.80566274,
4.14784815,
12.22927698
],
[
0.7212358,
1.50309913,
12.22967412
],
[
-0.78614433,
1.49499621,
5.59926391
],
[
-0.78678663,
4.20366535,
5.59889705
],
[
1.55940222,
2.85005582,
5.59749486
]
] |
[
true,
true,
true
] |
Al6Ga6O18
|
AlGaO3
|
A3BC
|
[
"Al",
"Ga",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
13,
13,
13,
13,
13,
31,
31,
13,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1023095685714276284280036
|
10230956857142762842800360972463809669479788231634060978484539746090137155904753877866961559551882504092254845302883949902540082961730916054573171100582023
| 2025-04-16T16:32:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0158
|
unknown
| 0.08596
| null | null | null | null | null |
CO_8597743177541155282993879
|
859774317754115528299387968792892550262248577893843185763907978363231946832760695876873307683343713607621127297538816800257880493147198076598878815180016
|
3682529006619946475476886739365819161372723009352276033232732068713839466896789679046387523218419821841564371572889791566584232678631279378708606891589263
|
[
[
5.25194513,
0.05706249,
0.00773832
],
[
-2.67538922,
4.51941609,
-0.015657
],
[
-0.02138664,
0.03649336,
14.12918744
]
] |
[
[
-0.00315048,
0.00526551,
2.05765107
],
[
-0.0135619,
0.02344393,
8.98717094
],
[
-0.01851479,
0.0312432,
12.15790425
],
[
-0.00754491,
0.01290274,
4.99548267
],
[
2.59959121,
1.56200065,
6.64504082
],
[
2.58853234,
1.58003719,
13.83262711
],
[
2.6050551,
1.55157332,
2.81332114
],
[
2.59464975,
1.56998386,
9.84293066
],
[
-0.05040666,
3.06175697,
11.48776709
],
[
-0.03995395,
3.04381883,
4.57354455
],
[
-0.04394842,
3.05111705,
7.31733217
],
[
-0.0334727,
3.03251808,
0.29444588
],
[
3.66488805,
-0.09238272,
3.70438899
],
[
0.64727838,
1.4584783,
3.69582194
],
[
-1.75251587,
3.23891456,
3.68787833
],
[
1.59619684,
3.28076379,
10.61772028
],
[
-0.67997527,
1.52389963,
10.61883527
],
[
1.61185621,
-0.14581785,
10.62653
],
[
0.96600873,
1.72391151,
8.15044935
],
[
3.54989294,
2.89945481,
8.1511771
],
[
3.27606317,
0.07410747,
8.15815117
],
[
1.83121952,
0.29371073,
1.08810117
],
[
1.91064229,
2.84645722,
1.0813771
],
[
4.0815086,
1.50121873,
1.08806901
],
[
-1.63286339,
2.83097124,
12.87939549
],
[
0.53488622,
4.55053996,
12.87823584
],
[
0.94053828,
1.81338114,
12.88619
],
[
-0.63621448,
1.63874296,
5.8445432
],
[
-0.96424968,
4.2663798,
5.83721305
],
[
1.47543615,
3.23675082,
5.84349172
]
] |
[
true,
true,
true
] |
Al5In7O18
|
Al5In7O18
|
A18B7C5
|
[
"Al",
"In",
"O"
] |
[
0.16666666666666666,
0.23333333333333334,
0.6
] |
[
49,
49,
49,
13,
49,
13,
49,
49,
13,
13,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1023311828323012270280904
|
10233118283230122702809041425057783930555746809803057842523070658676184778761334962604950439908061535256604436025161953812110854514041393181622388352100897
| 2025-04-16T20:26:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.6535
|
unknown
| 0.08104
| null | null | null | null | null |
CO_1320162344395509379590780
|
13201623443955093795907800150535927120465998708622847370091247031980792011675203646784476877238946556416746597063570356590336534094916201836759361665962171
|
8441264756223966659501845026896475705750913573848665147724062929718977512958597335439618628841297275598969817606912217625557853670710013667788580346837207
|
[
[
6.255642,
-0.026245,
-0.0129
],
[
-3.115,
5.42338,
0.015102
],
[
0.052999,
-0.040709,
23.726674
]
] |
[
[
0.012716,
-0.004019,
5.934816
],
[
0.041746,
-0.02513,
17.805752
],
[
4.719015,
2.680139,
5.950787
],
[
4.732419,
2.660876,
17.776493
],
[
3.145678,
-0.023418,
5.949111
],
[
3.164798,
-0.032908,
17.779481
],
[
1.578657,
2.697432,
5.951739
],
[
1.615874,
2.670676,
17.792521
],
[
0.003393,
0.007236,
0.015504
],
[
0.024566,
-0.016593,
11.86175
],
[
4.698931,
2.691354,
0.018958
],
[
4.725345,
2.670515,
11.850129
],
[
3.126392,
-0.006182,
0.007949
],
[
3.158106,
-0.029918,
11.854974
],
[
1.570858,
2.701582,
0.015053
],
[
1.597981,
2.686309,
11.864239
],
[
0.002697,
1.804826,
2.985293
],
[
0.028172,
1.788605,
14.814822
],
[
-1.534797,
4.508738,
3.009785
],
[
-1.503061,
4.488114,
14.820404
],
[
3.154141,
1.781765,
3.021431
],
[
3.179254,
1.758565,
14.803547
],
[
1.576205,
4.509479,
2.982188
],
[
1.595583,
4.489351,
14.835389
],
[
1.599154,
0.878148,
8.902675
],
[
1.622006,
0.857795,
20.765841
],
[
0.012563,
3.607099,
8.914519
],
[
0.047257,
3.587668,
20.745302
],
[
4.697868,
0.882397,
8.895711
],
[
4.732637,
0.855118,
20.759626
],
[
3.169673,
3.577092,
8.901358
],
[
3.192003,
3.564448,
20.78459
],
[
-0.037865,
1.838723,
5.021877
],
[
0.041861,
1.781031,
16.846881
],
[
-1.468348,
4.469582,
4.975191
],
[
-1.459329,
4.516557,
16.80267
],
[
3.208648,
1.749239,
4.956211
],
[
3.173893,
1.706292,
16.779885
],
[
1.526335,
4.526515,
5.02246
],
[
1.558404,
4.509261,
16.840428
],
[
1.634547,
0.859079,
6.875844
],
[
1.671867,
0.83965,
18.747293
],
[
-0.029321,
3.632532,
6.948806
],
[
0.039999,
3.646518,
18.801031
],
[
4.654137,
0.908034,
6.926681
],
[
4.666188,
0.839751,
18.781288
],
[
3.204502,
3.55671,
6.876693
],
[
3.182957,
3.558278,
18.739841
],
[
1.642224,
0.85206,
10.929698
],
[
1.567386,
0.829681,
22.780398
],
[
-0.021057,
3.624967,
10.881619
],
[
0.053048,
3.571706,
22.765487
],
[
4.66527,
0.900809,
10.867362
],
[
4.79584,
0.827711,
22.733543
],
[
3.212913,
3.550775,
10.922495
],
[
3.195879,
3.619122,
22.779461
],
[
0.004707,
1.74613,
0.985364
],
[
-0.022148,
1.81911,
12.798831
],
[
-1.600271,
4.547292,
1.030252
],
[
-1.469786,
4.457571,
12.855218
],
[
3.137067,
1.793302,
0.997625
],
[
3.223538,
1.746158,
12.840889
],
[
1.629144,
4.538302,
0.979671
],
[
1.553535,
4.514646,
12.796406
],
[
0.058935,
-0.030773,
3.072142
],
[
0.084275,
-0.051472,
14.803507
],
[
4.660268,
2.711863,
2.950596
],
[
4.685387,
2.691929,
14.847869
],
[
3.089927,
0.012753,
2.948616
],
[
3.115284,
-0.0075,
14.794259
],
[
1.629002,
2.669057,
3.009734
],
[
1.655185,
2.649757,
14.802039
],
[
-0.030412,
0.020993,
8.903445
],
[
-0.001631,
0.001648,
20.70386
],
[
4.765209,
2.648924,
8.899829
],
[
4.792735,
2.629537,
20.761985
],
[
3.194717,
-0.048759,
8.900592
],
[
3.222435,
-0.068359,
20.811035
],
[
1.540027,
2.718341,
8.906036
],
[
1.568389,
2.697417,
20.768191
]
] |
[
true,
true,
true
] |
Al14Ga18O48
|
Al7Ga9O24
|
A24B9C7
|
[
"Al",
"Ga",
"O"
] |
[
0.175,
0.225,
0.6
] |
[
31,
31,
13,
31,
13,
13,
31,
31,
13,
31,
31,
13,
31,
13,
31,
31,
31,
31,
13,
13,
13,
13,
31,
31,
31,
31,
13,
13,
13,
13,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1022700064198951721787908
|
1022700064198951721787908532326564537078672555427675131663482636671336850816876228805365922514547051362179726549357217558036838555707342647011330433082063
| 2025-04-16T18:36:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.3363
|
unknown
| 0.05404
| null | null | null | null | null |
CO_1037094997383886049362585
|
10370949973838860493625858592334390875173488000215851527737095538865834028338487774679386888206567081179628832391579459401514890443985457059118225493616710
|
9030097705402600801899608051540014722038056093009846320521932691709706306417311284672344855082099684682566084106614932035887050063237556273490835028247890
|
[
[
9.07842307,
0.04446339,
0.01506445
],
[
-0.01875281,
9.07301606,
0.02382722
],
[
0.00557261,
0.00440905,
9.06264747
]
] |
[
[
6.84953049,
2.32761904,
6.78130796
],
[
2.3132567,
6.83357539,
6.79697369
],
[
6.86734719,
6.8817497,
2.27544108
],
[
6.85184543,
6.85683295,
6.79693254
],
[
2.2570083,
6.86051724,
2.27116407
],
[
6.87802414,
2.27919644,
2.2318719
],
[
2.32368279,
2.29776491,
6.75239633
],
[
2.26614207,
2.26240838,
2.21697317
],
[
6.89813074,
4.29879742,
4.50021275
],
[
2.30804713,
8.73101488,
-0.00998911
],
[
6.8917123,
4.95241189,
-0.02041694
],
[
4.55418288,
6.87960154,
4.22670605
],
[
0.08181244,
2.25070841,
8.73945959
],
[
0.01657175,
6.84723131,
4.86884588
],
[
4.22206291,
4.59912942,
6.76260487
],
[
8.78194429,
0.06477117,
2.26280312
],
[
4.8814016,
-0.00534932,
6.74183159
],
[
2.25976622,
4.92328255,
4.53056945
],
[
6.83151032,
0.31316402,
0.01306728
],
[
2.28409315,
4.20358548,
-0.05877633
],
[
4.54853058,
2.30989992,
4.7972747
],
[
0.03699517,
6.82109401,
0.33786551
],
[
0.06670237,
2.30808358,
4.13247945
],
[
4.88499285,
4.56838107,
2.22496041
],
[
0.41384638,
-0.00336985,
6.77807684
],
[
4.23438526,
0.03133639,
2.24425069
],
[
2.29863151,
0.3893578,
4.51171855
],
[
4.53833395,
2.23943084,
0.27844366
],
[
0.37569481,
4.55397037,
2.23107983
],
[
6.82364249,
8.77464537,
4.51104841
],
[
4.59810297,
6.84403521,
8.6951871
],
[
8.84953851,
4.6401052,
6.8053378
],
[
5.54428047,
3.70162726,
5.80639839
],
[
3.53971914,
8.0739473,
7.60753795
],
[
8.09324911,
5.61269699,
1.45228266
],
[
5.62725465,
5.5549977,
7.60151154
],
[
6.06943505,
5.70623267,
3.60604823
],
[
7.85975758,
3.63556793,
8.13171459
],
[
1.47780228,
8.07208401,
5.54228207
],
[
7.69713081,
5.66988133,
5.5616026
],
[
3.5583183,
6.03733739,
5.58431044
],
[
8.091308,
7.70176236,
3.50737096
],
[
5.46799479,
1.30539938,
8.04991727
],
[
5.57973162,
7.65412508,
5.57439846
],
[
3.42305593,
5.67909442,
3.16819385
],
[
5.60907243,
1.02992674,
1.43958939
],
[
1.1417363,
3.54743642,
7.58132922
],
[
3.41975861,
3.44774592,
1.30988318
],
[
3.09927681,
3.54675915,
5.48886934
],
[
1.48295095,
5.57561462,
1.00078977
],
[
7.70052359,
1.08725229,
3.5383395
],
[
1.48522517,
3.54319685,
3.4699556
],
[
5.7097201,
3.02619483,
3.50279001
],
[
1.02521023,
1.47033674,
5.53314246
],
[
3.55192843,
7.61313567,
1.02363202
],
[
3.54424976,
1.5231936,
3.44905861
],
[
1.05052309,
8.08002927,
1.44582453
],
[
8.08808271,
3.58272438,
3.02051096
],
[
3.50702713,
1.03695521,
5.92912757
],
[
1.07328972,
1.03428694,
3.05184962
],
[
1.53352801,
1.0496381,
8.01757946
],
[
3.10474011,
8.1243888,
3.51836852
],
[
6.0531638,
3.44684539,
0.81540655
],
[
3.12222526,
1.00260088,
0.98555687
],
[
8.11443251,
1.47400138,
1.05413947
],
[
3.62093536,
3.11134587,
7.94239211
],
[
0.98685611,
6.01319017,
3.50049679
],
[
1.01409359,
3.09566253,
1.00215946
],
[
8.16148942,
0.94432628,
7.74692341
],
[
1.09071841,
5.60054491,
5.97621566
],
[
5.58287698,
8.1065797,
3.09108821
],
[
8.07019211,
8.1589459,
5.97477458
],
[
7.67200379,
8.09088785,
1.0357932
],
[
5.88689086,
1.00920593,
5.40398554
],
[
3.14144417,
5.58906555,
8.05266336
],
[
6.02938648,
8.03733219,
8.04250723
],
[
1.06861844,
7.63956714,
8.03812825
],
[
5.70552251,
6.12913996,
0.95274427
],
[
8.24664099,
3.30224837,
5.47573085
],
[
8.12475962,
6.08365453,
8.03279681
]
] |
[
true,
true,
true
] |
Al30In2O48
|
Al15InO24
|
A24B15C
|
[
"Al",
"In",
"O"
] |
[
0.375,
0.025,
0.6
] |
[
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1064540945044505827246825
|
10645409450445058272468250358024822641661123383270074518712955624921817102777571004901484474751547988102465390235830160234859614351051668317144815189969457
| 2025-04-16T17:08:48
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2841
|
unknown
| 0.102
| null | null | null | null | null |
CO_9530006363186452356573964
|
9530006363186452356573964424620088122930675301292439897560561567350344246322368184718934981695846003666668070064401775951426013230845806799559531809460436
|
11519811933992145004344662280457909882709590665777066528225762668218687552835593474268247272448790769886916630276482688238288712533605892425665113695240596
|
[
[
10.76507196,
0.16682596,
-0.18616527
],
[
-0.0815858,
9.18864786,
-0.07824162
],
[
-0.06086869,
0.01298444,
9.82729856
]
] |
[
[
1.71192458,
8.00167774,
6.56817801
],
[
6.91477954,
8.10098041,
6.54410981
],
[
3.78844155,
1.27020277,
1.79269024
],
[
9.12910634,
1.51544889,
1.80392725
],
[
1.0248563,
3.40823599,
1.75557085
],
[
6.40542094,
3.32037202,
1.84689868
],
[
4.37732075,
6.07463648,
6.66998698
],
[
9.5912827,
6.26411026,
6.64825076
],
[
0.83974434,
6.10106345,
-0.01924303
],
[
6.44179738,
6.11901343,
-0.14179035
],
[
4.39647701,
3.19309294,
4.88285992
],
[
9.63000702,
3.29859381,
4.78948283
],
[
1.78290038,
1.61691041,
4.79232981
],
[
7.0554023,
1.66910303,
4.88933884
],
[
3.55571592,
7.69314924,
9.69911952
],
[
8.89697199,
7.89166974,
9.71003895
],
[
0.83903276,
0.2506249,
9.65160526
],
[
6.36538637,
0.5038865,
9.53953041
],
[
4.32018211,
8.97444494,
4.71856394
],
[
9.66856808,
9.17541215,
4.73506649
],
[
1.62374162,
4.91870047,
4.76761572
],
[
7.06367857,
4.97173572,
4.70833382
],
[
3.66040482,
4.27751044,
9.52766321
],
[
8.85077524,
4.23575418,
9.50973217
],
[
3.67867408,
1.3430924,
7.75336149
],
[
9.03434963,
1.46115184,
7.56750004
],
[
1.39592703,
7.95238343,
2.73204248
],
[
7.05718584,
7.94783958,
2.67659375
],
[
4.30881634,
6.12651772,
2.59396163
],
[
9.52027658,
6.1932656,
2.61433711
],
[
0.85865358,
3.05569897,
7.58852053
],
[
6.35425657,
3.17758543,
7.37095641
],
[
4.43943413,
6.16167026,
8.56791555
],
[
9.55060542,
6.30623307,
8.71835834
],
[
0.75241641,
3.04056337,
3.84581203
],
[
6.32714024,
3.19064029,
3.7204985
],
[
3.4999055,
1.40526624,
3.87015787
],
[
8.76276173,
1.48470873,
3.86782762
],
[
1.7980144,
7.71274878,
8.64813689
],
[
7.23096153,
7.84857397,
8.64507326
],
[
3.06839903,
0.40521511,
6.20469304
],
[
8.2456193,
0.43112048,
6.02052499
],
[
2.52403557,
8.91312234,
1.11347847
],
[
7.95787993,
9.13297288,
0.99627919
],
[
5.37759607,
4.69497021,
1.13392356
],
[
10.28675001,
4.91097726,
1.05726954
],
[
0.0132466,
4.54130537,
6.19798944
],
[
5.45738439,
4.62455523,
6.16171822
],
[
-0.10527707,
7.75021973,
1.04563301
],
[
5.31146945,
7.62284785,
1.07785495
],
[
5.57432767,
1.8320379,
6.05848962
],
[
10.38545593,
1.75702163,
6.19356061
],
[
2.41895449,
3.00142023,
5.95528612
],
[
7.72000607,
3.24827073,
5.86310706
],
[
2.82886542,
6.20490807,
0.97482011
],
[
8.23505698,
6.57717088,
1.213172
],
[
4.9670609,
7.75159385,
6.09958837
],
[
10.47514686,
7.99904944,
5.9482798
],
[
0.30346226,
1.48509863,
1.42527787
],
[
5.72329618,
1.65998796,
1.32034282
],
[
2.96303238,
3.06721632,
1.27160017
],
[
8.12766583,
3.22909093,
1.16892495
],
[
2.57866434,
6.14244781,
6.21191365
],
[
7.68357401,
6.26997201,
5.99348856
],
[
2.02804635,
1.51867225,
8.45626448
],
[
7.3081353,
1.76354287,
8.15500095
],
[
3.32696584,
7.75400944,
3.66644266
],
[
9.04964649,
7.86976561,
3.5209224
],
[
0.54178345,
6.10752428,
3.3418775
],
[
6.16300594,
6.23117585,
3.59511899
],
[
4.62340245,
2.85451013,
8.22662636
],
[
9.75518224,
2.97219828,
8.46169672
],
[
4.41156415,
0.0624946,
8.82233529
],
[
9.6413353,
0.11305824,
8.66224005
],
[
0.64011649,
9.33933373,
4.19459834
],
[
6.09850938,
9.36014754,
4.02487147
],
[
3.40335483,
4.60290101,
3.71710913
],
[
8.77346687,
4.9309058,
3.71501836
],
[
1.64118554,
4.44414258,
8.92979919
],
[
7.18406614,
4.49636395,
8.57852372
]
] |
[
true,
true,
true
] |
Al7Ga7In18O48
|
Al7Ga7In18O48
|
A48B18C7D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0875,
0.0875,
0.225,
0.6
] |
[
49,
49,
49,
49,
49,
31,
31,
49,
49,
49,
49,
49,
31,
13,
31,
13,
49,
49,
31,
13,
49,
31,
49,
31,
13,
13,
49,
49,
49,
13,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1065159369581585073007780
|
10651593695815850730077808624253664870447366499479883956687263201577323137168899268573673871521944366361799597793458456179210084122999787921693888413548533
| 2025-04-16T19:03:49
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.6202
|
unknown
| 0.08956
| null | null | null | null | null |
CO_7020495469059801811057258
|
7020495469059801811057258467341435217441177047847192560563393560049923198695999979033171986448864147498307341075657069054605310628183241101319148490670386
|
4306660018365800453186539427778004642386903651812929902797703175086951691613310624680092953539686800381686087893725181298930701972666347619226808894597310
|
[
[
6.26015525,
0.01084375,
-0.01184818
],
[
-3.13755358,
5.40689516,
0.0162819
],
[
0.03881419,
-0.04756852,
23.74862632
]
] |
[
[
0.01946404,
-0.01059731,
5.88782743
],
[
0.01937524,
-0.02673995,
17.82631524
],
[
4.69793627,
2.72457818,
5.88333388
],
[
4.71734042,
2.68267863,
17.81683207
],
[
3.13359871,
0.00030259,
5.87922802
],
[
3.16963667,
-0.01656081,
17.80195604
],
[
1.57973281,
2.71168898,
5.91916998
],
[
1.59581295,
2.68895588,
17.7958067
],
[
0.000529,
0.00893156,
0.05271443
],
[
0.01397713,
-0.02360656,
11.8629181
],
[
4.69957176,
2.72933603,
0.03160226
],
[
4.6963405,
2.6979972,
11.87302092
],
[
3.12857608,
0.00445747,
0.01665477
],
[
3.15640881,
-0.00187763,
11.89468732
],
[
1.5528459,
2.72378112,
0.03046469
],
[
1.59377499,
2.69854671,
11.89007042
],
[
-0.00016358,
1.80588785,
2.97708932
],
[
0.03273487,
1.78998563,
14.84044194
],
[
-1.5645885,
4.51016976,
2.97181085
],
[
-1.53303133,
4.4877979,
14.8901148
],
[
3.1408922,
1.81033308,
2.95309975
],
[
3.14708155,
1.783245,
14.86491978
],
[
1.56790048,
4.52333148,
2.97201706
],
[
1.57531872,
4.48356144,
14.84825045
],
[
1.5696972,
0.90785709,
8.89855517
],
[
1.60631649,
0.87805513,
20.79190505
],
[
0.01390856,
3.58995773,
8.91262839
],
[
0.02272173,
3.58148795,
20.75650008
],
[
4.72249697,
0.91251735,
8.82574675
],
[
4.71738249,
0.8888223,
20.80442574
],
[
3.1418513,
3.60839543,
8.87447889
],
[
3.16345205,
3.57503772,
20.82557844
],
[
-0.03805451,
1.7777848,
4.9591345
],
[
-0.02365458,
1.81323922,
16.89028258
],
[
-1.60118975,
4.4854565,
4.92608183
],
[
-1.47760469,
4.45451807,
16.8827656
],
[
3.18276928,
1.83081718,
4.92955712
],
[
3.20568547,
1.74392416,
16.81156836
],
[
1.61169476,
4.54290532,
4.93805768
],
[
1.5239301,
4.51903251,
16.84628674
],
[
1.52204571,
0.86804103,
6.8397091
],
[
1.6623477,
0.8605164,
18.75518637
],
[
-0.04875029,
3.57661816,
6.84710779
],
[
-0.01383396,
3.61852554,
18.82126214
],
[
4.76310296,
0.94095121,
6.83988491
],
[
4.65521519,
0.9148622,
18.76088462
],
[
3.19992023,
3.64653681,
6.879884
],
[
3.19829403,
3.54441169,
18.74360102
],
[
1.58192572,
0.96441046,
10.9016039
],
[
1.54752836,
0.8436699,
22.82863248
],
[
0.0761704,
3.56332914,
10.91927171
],
[
-0.01177016,
3.54167938,
22.81110723
],
[
4.70997997,
0.89707801,
10.92656803
],
[
4.77965776,
0.90126986,
22.82251031
],
[
3.07876059,
3.56582021,
10.87586554
],
[
3.20751321,
3.60719212,
22.8369338
],
[
-0.04509045,
1.78718632,
0.9779096
],
[
0.0835551,
1.81555202,
12.8482952
],
[
-1.60172134,
4.49446632,
1.01674096
],
[
-1.55303383,
4.49574452,
12.83183855
],
[
3.17261694,
1.83311982,
0.99502901
],
[
3.08093318,
1.82348868,
12.87929211
],
[
1.59819026,
4.55034207,
1.00954571
],
[
1.58347336,
4.42487573,
12.89364822
],
[
0.00979328,
-0.05400566,
2.95843326
],
[
-0.02008422,
-0.05190927,
14.87944638
],
[
4.64969652,
2.74632679,
2.95779468
],
[
4.66997036,
2.66426057,
14.80778534
],
[
3.13564637,
0.0060499,
2.963863
],
[
3.20524242,
0.01016589,
14.80184117
],
[
1.61735362,
2.73970886,
2.96695457
],
[
1.63740064,
2.71391098,
14.92420301
],
[
0.01470851,
-0.06099789,
8.92598832
],
[
0.03064756,
-0.02977872,
20.71266466
],
[
4.65875689,
2.73774549,
8.92419401
],
[
4.77121499,
2.71492995,
20.79187447
],
[
3.14895254,
0.00262594,
8.85944499
],
[
3.16538872,
-0.07838286,
20.85148946
],
[
1.6286034,
2.73554987,
8.79303146
],
[
1.54828772,
2.71207813,
20.80500977
]
] |
[
true,
true,
true
] |
Al14Ga18O48
|
Al7Ga9O24
|
A24B9C7
|
[
"Al",
"Ga",
"O"
] |
[
0.175,
0.225,
0.6
] |
[
13,
31,
13,
13,
31,
13,
31,
31,
13,
31,
13,
31,
31,
31,
31,
13,
31,
31,
13,
31,
13,
13,
13,
13,
31,
31,
31,
13,
31,
31,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4722090765808571801515876
|
4722090765808571801515876718125897082736590489598516259919244945115394681250046712907875819051293420340755783049681492799901404321758872664511932688591282
| 2025-04-16T16:10:20
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0704
|
unknown
| 0.07068
| null | null | null | null | null |
CO_1108346681522531254488128
|
11083466815225312544881280147111215119002407156151536969678121154883370815120216891925083126843090972751095020087228833565016516006604200433019630045470502
|
9573117059294418261607991505173933377837389608782551315072950493956897703170651471243350883617524517484233010035543412019294206347403256460740753983881081
|
[
[
11.16762445,
-0.05611722,
0.17824586
],
[
0.00338369,
9.32254962,
0.09179526
],
[
-0.089317,
-0.07543844,
10.03487356
]
] |
[
[
1.84773404,
7.79931001,
7.14024406
],
[
7.38340596,
7.79516929,
7.13289094
],
[
3.69233473,
1.35781577,
2.00171425
],
[
9.32421314,
1.39784714,
2.1324069
],
[
0.86977506,
3.32225372,
1.96639262
],
[
6.49792574,
3.21302325,
2.08127277
],
[
4.57151636,
5.9854284,
7.04451012
],
[
10.17839312,
5.9956567,
7.15224219
],
[
1.00315397,
6.29619346,
0.08715638
],
[
6.471074,
6.26118045,
0.06892967
],
[
4.56048285,
3.03684112,
5.15530496
],
[
10.18863371,
3.0044035,
5.20095337
],
[
1.72645846,
1.40570497,
5.06492357
],
[
7.41088233,
1.37105666,
5.14088178
],
[
3.66491788,
7.76154613,
10.17502093
],
[
9.26773193,
7.81139117,
10.23658785
],
[
0.84238364,
0.23624582,
9.9639458
],
[
6.32993892,
0.19093593,
10.04975483
],
[
4.67297439,
8.95740239,
5.10054071
],
[
10.23721871,
8.88468599,
5.20657915
],
[
1.80982092,
4.88570854,
5.09212794
],
[
7.53251673,
4.79063734,
5.21220547
],
[
3.59128917,
4.26221063,
10.11119532
],
[
9.17069935,
4.35507195,
10.26212588
],
[
3.74292961,
1.22032216,
7.86783012
],
[
9.21170373,
1.44475876,
7.89936606
],
[
1.78435037,
7.86795136,
2.82549752
],
[
7.5593382,
7.71028918,
2.98802077
],
[
4.60974858,
6.14555388,
2.91036545
],
[
10.32787525,
5.80548207,
3.38387725
],
[
0.87547279,
3.14832424,
7.86773475
],
[
6.3559523,
3.24607532,
8.23287868
],
[
4.4116125,
6.14863612,
9.14219679
],
[
10.17247246,
6.05576858,
9.23167664
],
[
0.70652405,
3.14076192,
4.05886909
],
[
6.49737215,
3.10421331,
4.15336478
],
[
3.64094038,
1.38778564,
3.90110363
],
[
9.35484365,
1.43498947,
4.0257187
],
[
2.00628483,
7.79754678,
8.9600978
],
[
7.37623646,
7.85741359,
8.94710883
],
[
2.78080015,
-0.13248099,
6.37416512
],
[
8.41291559,
-0.16410023,
6.41761139
],
[
2.80897615,
9.21718404,
1.31343318
],
[
8.24705051,
9.30153764,
1.52443634
],
[
5.34260725,
4.78003912,
1.39577074
],
[
10.80740474,
4.96310128,
1.76708086
],
[
0.02305513,
4.38045077,
6.28923633
],
[
5.83069457,
4.30554279,
6.63390755
],
[
0.17774537,
7.91914422,
1.17400751
],
[
5.44992017,
7.72719956,
1.26381051
],
[
5.32754274,
1.36056333,
6.24513266
],
[
10.9009075,
1.58933097,
6.29764797
],
[
2.61457119,
2.95024153,
6.30530053
],
[
8.52781489,
2.90132655,
6.20513663
],
[
2.90102251,
6.51141066,
1.26916349
],
[
8.27949707,
6.37118682,
1.29385989
],
[
5.71895227,
7.63515387,
6.52077657
],
[
11.33653512,
7.66930474,
6.68901197
],
[
-0.11621457,
1.631269,
1.30834786
],
[
5.44809493,
1.55767845,
1.42228223
],
[
2.87014992,
2.99887574,
1.57731813
],
[
8.45593206,
2.96243879,
1.56611404
],
[
2.56210509,
6.2355209,
6.626353
],
[
8.22275858,
6.30275258,
6.60792333
],
[
1.86151374,
1.556562,
8.74812952
],
[
7.19923865,
1.62497571,
8.65667283
],
[
3.59757595,
7.64514829,
3.91625743
],
[
9.49009074,
7.34930319,
3.84120636
],
[
0.83612829,
6.15858149,
3.73147105
],
[
6.54943568,
6.05562886,
3.80822109
],
[
4.59419015,
2.9735234,
8.78033587
],
[
10.12091146,
3.0543026,
8.9161837
],
[
4.51439916,
-0.28643405,
9.08390353
],
[
10.1939683,
-0.04808782,
9.01739359
],
[
0.82018523,
9.32084723,
3.95637859
],
[
6.53624381,
9.20147743,
4.06783237
],
[
3.75487009,
4.74193445,
4.30170641
],
[
9.49396081,
4.52066611,
4.31801891
],
[
1.63230891,
4.4305655,
9.39936433
],
[
7.2926701,
4.51581228,
9.21549111
]
] |
[
true,
true,
true
] |
Al5Ga3In24O48
|
Al5Ga3In24O48
|
A48B24C5D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0625,
0.0375,
0.3,
0.6
] |
[
13,
13,
31,
31,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4728610395931736346582045
|
4728610395931736346582045113676973059578688614607001183299759996781041881759234172009180207203229495986238932088560538576629653363500804856899470553598431
| 2025-04-16T20:48:21
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.4291
|
unknown
| 0.04936
| null | null | null | null | null |
CO_4256341104557163355166018
|
4256341104557163355166018469486330265944573689221138359793335701087012704562306271641798387546867050280056643901132995320905135291540893101597454183116803
|
7319532241594111309864235470936607756232267267588544338025180202905298075531543946746196991149555189806392366289973313951323961736894778066088269635135471
|
[
[
5.28481929,
0.03546789,
-0.01983888
],
[
-0.06339272,
9.46023207,
0.02549802
],
[
0.0412469,
-0.02603944,
9.74173587
]
] |
[
[
1.27899827,
6.17574991,
-0.00071473
],
[
3.96040113,
3.30743751,
4.8522481
],
[
1.32992619,
1.50728971,
4.85741658
],
[
3.90944432,
7.97564509,
-0.00617287
],
[
4.13131415,
1.55400734,
7.81011822
],
[
1.13425033,
7.91338187,
2.96699181
],
[
3.79890718,
6.17167371,
2.93184671
],
[
1.46636031,
3.29587034,
7.80445097
],
[
1.43951284,
7.90518404,
6.78298805
],
[
3.81461983,
1.56771074,
1.88553174
],
[
1.17117849,
3.30974447,
1.92062691
],
[
4.08316072,
6.16287218,
6.7887081
],
[
1.35905625,
0.35832428,
9.72545555
],
[
3.92154589,
9.09835345,
4.86821989
],
[
1.30620839,
5.05070523,
4.86731325
],
[
3.97445879,
4.40668404,
9.72637651
],
[
4.68533887,
6.16201068,
8.59895416
],
[
0.58637414,
3.30104388,
3.73593136
],
[
3.22527057,
1.5678991,
3.69461456
],
[
2.04612023,
7.89523235,
8.58674107
],
[
2.26982492,
-0.04759082,
6.00578071
],
[
2.97810087,
9.52436633,
1.15762638
],
[
5.50294985,
4.70886913,
1.07408816
],
[
-0.25524123,
4.7683163,
5.96690169
],
[
4.93608714,
7.76036367,
6.24838916
],
[
0.31402676,
1.71526185,
1.37825626
],
[
2.95142714,
3.15394043,
1.26678611
],
[
2.2979718,
6.3222227,
6.14921715
],
[
0.5296063,
7.90526896,
1.16265605
],
[
4.71885214,
1.57158038,
6.00067138
],
[
2.04942429,
3.30502237,
5.98876112
],
[
3.19881365,
6.17211193,
1.1211339
],
[
2.34485364,
1.7101542,
8.33806108
],
[
2.92469863,
7.75455171,
3.48056066
],
[
0.297174,
6.3157289,
3.59198352
],
[
4.97330148,
3.14813371,
8.4373606
],
[
4.92487865,
0.05668126,
8.55469639
],
[
0.34681882,
9.40653513,
3.72609238
],
[
2.87080293,
4.79525131,
3.76560882
],
[
2.40159658,
4.66790156,
8.63784348
]
] |
[
true,
true,
true
] |
Ga10In6O24
|
Ga5In3O12
|
A12B5C3
|
[
"Ga",
"In",
"O"
] |
[
0.25,
0.15,
0.6
] |
[
49,
49,
49,
49,
31,
31,
31,
31,
31,
31,
31,
31,
49,
49,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4731062997536837732337461
|
4731062997536837732337461915859981662445974778628721086461455955758006574838921880034908444599137380969717040469831271740572637480239191377456045493520218
| 2025-04-16T21:57:13
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0377
|
unknown
| 0.03384
| null | null | null | null | null |
CO_2678304437832804783571887
|
2678304437832804783571887448525982876117529913954538196159329464370317107360318311892282578184468679020143875680489902491813744188014661073934362288005186
|
3015481509194054536035050018885210816781193151237653544843785271664334172431304192937675889392086734350397876693590247041435214233104346711975727352520944
|
[
[
10.06441237,
-0.0297327,
-0.01414871
],
[
0.00586228,
10.08206475,
0.00782455
],
[
0.003154,
0.01387031,
10.06662643
]
] |
[
[
7.52125856,
2.4936817,
7.52094428
],
[
2.52359793,
7.56849619,
7.54809812
],
[
7.54850593,
7.5346825,
2.50920107
],
[
7.5520143,
7.5452869,
7.54176902
],
[
2.52197881,
7.56402514,
2.51596555
],
[
7.53339046,
2.47991399,
2.53638046
],
[
2.54644909,
2.543528,
7.52631164
],
[
2.53291159,
2.53128091,
2.54129892
],
[
7.52279962,
4.62156116,
5.04992913
],
[
2.52110752,
9.70179126,
0.02458677
],
[
7.53568396,
5.37937936,
0.00899407
],
[
5.04193047,
7.55414148,
4.6575407
],
[
-0.03421194,
2.55580173,
9.73415417
],
[
0.00769822,
7.55603809,
5.40081383
],
[
4.71863822,
5.06097733,
7.50213402
],
[
9.70870657,
-0.02929481,
2.49649772
],
[
5.41734255,
-0.00517134,
7.50668981
],
[
2.53943692,
5.41399767,
5.01150385
],
[
7.53999578,
0.33849294,
-0.01593772
],
[
2.5344944,
4.71665829,
0.03632524
],
[
5.06327991,
2.49985842,
5.36676258
],
[
-0.00169983,
7.55832434,
0.37462109
],
[
-0.01844256,
2.51513038,
4.65817879
],
[
5.39314209,
5.00606792,
2.55759143
],
[
0.33450893,
-0.0264781,
7.56955776
],
[
4.67304996,
0.01510286,
2.53310648
],
[
2.53554416,
0.35822551,
5.00741141
],
[
5.05040883,
2.51623235,
0.38520153
],
[
0.35359792,
5.03737453,
2.532409
],
[
7.54650199,
9.70211118,
5.01964514
],
[
5.03629736,
7.57387852,
9.69323964
],
[
9.67365888,
5.03897565,
7.55127848
],
[
6.20976704,
3.75330959,
6.63608869
],
[
3.82116183,
8.94840523,
8.42196045
],
[
8.84854543,
6.19278595,
1.63839413
],
[
6.26152755,
6.21787446,
8.4137379
],
[
6.66944911,
6.21856328,
3.86069273
],
[
8.38438489,
3.81179397,
8.88525233
],
[
1.65288444,
8.85652823,
6.2225158
],
[
8.4110108,
6.23128674,
6.20262811
],
[
3.86043264,
6.69668521,
6.24083739
],
[
8.89090414,
8.41724273,
3.81275699
],
[
6.18440318,
1.61623532,
8.84323644
],
[
6.22056151,
8.42584966,
6.23708326
],
[
3.82066612,
6.23301611,
3.38011805
],
[
6.25712286,
1.15992441,
1.64065034
],
[
1.16994533,
3.95353726,
8.52240795
],
[
3.81579302,
3.85462828,
1.66914452
],
[
3.59595527,
3.83534669,
6.03639398
],
[
1.63876987,
6.27026363,
1.19489759
],
[
8.4380439,
1.18140529,
3.83471497
],
[
1.61262746,
3.825869,
3.88653319
],
[
6.14296218,
3.32542224,
3.90961772
],
[
1.11151973,
1.54252869,
6.19618035
],
[
3.86865728,
8.44441838,
1.21719874
],
[
3.92314206,
1.67819512,
3.87303808
],
[
1.21869032,
8.89672314,
1.65030043
],
[
8.81229273,
3.82757159,
3.3913007
],
[
3.95099085,
1.19951539,
6.5165716
],
[
1.24092076,
1.18940712,
3.37411377
],
[
1.54546316,
1.17952835,
8.96679798
],
[
3.40377671,
8.86650102,
3.84806908
],
[
6.67297597,
3.80102693,
1.23165171
],
[
3.40613046,
1.22231511,
1.18739468
],
[
8.87601393,
1.60745731,
1.21012501
],
[
3.94562531,
3.52723574,
8.90749093
],
[
1.18046437,
6.68463589,
3.81655494
],
[
1.18063064,
3.41576888,
1.23981378
],
[
8.82031798,
1.17323325,
8.40209911
],
[
1.22318284,
6.19592045,
6.65883009
],
[
6.25506214,
8.87407855,
3.38029083
],
[
8.84716643,
8.868515,
6.66046988
],
[
8.42986927,
8.83815573,
1.16892161
],
[
6.62560643,
1.23603892,
6.11909852
],
[
3.40860887,
6.28847969,
8.8679594
],
[
6.67898375,
8.85438283,
8.87399464
],
[
1.18712771,
8.42762679,
8.86070174
],
[
6.2017322,
6.65029845,
1.20973679
],
[
8.90113962,
3.37993927,
6.24949814
],
[
8.88111744,
6.66983399,
8.8532784
]
] |
[
true,
true,
true
] |
Ga8In24O48
|
GaIn3O6
|
A6B3C
|
[
"Ga",
"In",
"O"
] |
[
0.1,
0.3,
0.6
] |
[
31,
31,
31,
31,
31,
31,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4736977632172820762227619
|
4736977632172820762227619607336545628998201994994799313856331759433514227489780856990037747868972549844534838144003199512201023418932549330001155454648653
| 2025-04-16T16:09:52
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.3895
|
unknown
| 0.08968
| null | null | null | null | null |
CO_1082034286447629191699776
|
10820342864476291916997760889474345000922463892204108373347228079006891935610825001133495936859399403791822586887194119596623371418127592932231960341474053
|
12958675782194462797910385742869835962800781655960956183487236987584878507707304514579373599032812559208836079485572893752419390069887775538869394052561697
|
[
[
5.11513576,
0.0178833,
0.01315173
],
[
-2.57306845,
4.42055359,
-0.0222373
],
[
-0.03385937,
0.04544947,
13.75102182
]
] |
[
[
-0.00487407,
0.00660612,
1.89921845
],
[
-0.02131845,
0.0291397,
8.77979007
],
[
-0.02887997,
0.039107,
11.87377743
],
[
-0.01254786,
0.01566296,
4.82277391
],
[
2.53589256,
1.50692449,
6.57680928
],
[
2.51942654,
1.53037559,
13.51719839
],
[
2.5452227,
1.4940785,
2.6455252
],
[
2.52968394,
1.51699679,
9.53132928
],
[
-0.03704583,
2.9900098,
11.14712419
],
[
-0.0214834,
2.96679937,
4.23109866
],
[
-0.0278252,
2.9762466,
7.06140373
],
[
-0.01106995,
2.95382872,
0.26131192
],
[
3.6530554,
-0.12268993,
3.39494148
],
[
0.58615316,
1.34489735,
3.38116593
],
[
-1.72393693,
3.2491303,
3.36944888
],
[
1.92175935,
3.10669702,
10.42207819
],
[
-0.91123476,
1.23327483,
10.42107389
],
[
1.45615616,
0.20228964,
10.43080001
],
[
1.04588233,
1.66247212,
7.98876432
],
[
3.40636365,
2.7239062,
7.99140704
],
[
3.14603735,
0.14944783,
7.99946093
],
[
1.7338229,
0.08324138,
1.07997795
],
[
1.7403271,
2.89812451,
1.07006931
],
[
4.17488505,
1.48553011,
1.08135505
],
[
-1.66685748,
3.0045132,
12.7135975
],
[
0.77939958,
4.39787469,
12.71518661
],
[
0.76282089,
1.58302747,
12.72492785
],
[
-0.81040241,
1.6123741,
5.67760015
],
[
-0.80902033,
4.33244566,
5.66811358
],
[
1.54652513,
2.97065276,
5.67897132
]
] |
[
true,
true,
true
] |
Al4Ga5In3O18
|
Al4Ga5In3O18
|
A18B5C4D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.13333333333333333,
0.16666666666666666,
0.1,
0.6
] |
[
13,
49,
13,
31,
31,
13,
49,
31,
49,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4749168959984934708498718
|
4749168959984934708498718060833867790370192604477305701835921287315810229120081791544114336246281481724265846785537633613300647719130231587314205526189650
| 2025-04-16T16:09:32
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.1609
|
unknown
| 0.032
| null | null | null | null | null |
CO_7841683001842037845799561
|
7841683001842037845799561099786496635900281622309356116616963113613152902693006645388057540679296159259580161849833955746358105203761945306780001780019210
|
11220832906974419307666428840661458162474989076685960293253347301902586757607667116081487780630470684866930705481404747585765444260949217434785435539947726
|
[
[
6.7260563,
-0.02332028,
0.00644364
],
[
-3.33218764,
5.82741907,
-0.00318515
],
[
-0.0004638,
0.01391303,
24.4169299
]
] |
[
[
-0.00376276,
0.0152547,
6.15061638
],
[
-0.02712993,
-0.00142009,
18.18813923
],
[
5.05669841,
2.89932156,
6.13727732
],
[
5.02950817,
2.89511232,
18.19332504
],
[
3.35737854,
-0.00324916,
6.21449006
],
[
3.34172416,
-0.00597904,
18.12779408
],
[
1.69029619,
2.90987887,
6.14430036
],
[
1.69925386,
2.92128768,
18.18322971
],
[
-0.0086674,
0.00762632,
0.15426678
],
[
-0.01065126,
0.00789816,
12.09638381
],
[
5.05542894,
2.89125298,
0.09642599
],
[
5.04682902,
2.89874588,
12.17470029
],
[
3.3792382,
0.00099277,
0.04127708
],
[
3.35178286,
0.0047518,
12.18470825
],
[
1.69845242,
2.9126678,
0.12414546
],
[
1.68831372,
2.91086451,
12.16162312
],
[
0.00584701,
1.92908484,
3.15657157
],
[
-0.00457713,
1.94248395,
15.17127442
],
[
-1.67096798,
4.86749222,
3.15056931
],
[
-1.6494678,
4.8738168,
15.15863122
],
[
3.37078684,
1.92851804,
3.15861409
],
[
3.35950053,
1.90259187,
15.16627917
],
[
1.71487519,
4.85742537,
3.16827898
],
[
1.66721086,
4.86607936,
15.15624127
],
[
1.68032156,
0.96279463,
9.15893677
],
[
1.65775588,
0.95306143,
21.32111736
],
[
0.0134188,
3.90333987,
9.16456877
],
[
-0.01783552,
3.89448346,
21.30688972
],
[
5.04399935,
0.95230999,
9.16122086
],
[
5.02707426,
0.96003675,
21.29418651
],
[
3.37811153,
3.89226528,
9.15103992
],
[
3.36585088,
3.8770396,
21.37630219
],
[
0.00890036,
1.81946041,
5.12024749
],
[
-0.00411201,
1.94899501,
17.15509461
],
[
-1.76667137,
4.93154551,
5.14108336
],
[
-1.58931179,
4.90660832,
17.13853155
],
[
3.36684089,
1.92177951,
5.16297381
],
[
3.36457706,
1.8247673,
17.15848541
],
[
1.80975879,
4.91567427,
5.14911637
],
[
1.59801702,
4.91158996,
17.15934106
],
[
1.54524404,
0.92245711,
7.18318264
],
[
1.77526673,
0.89518547,
19.16640319
],
[
0.01238598,
3.85685854,
7.16407782
],
[
-0.00994111,
4.01618045,
19.1625004
],
[
5.17925163,
0.91130813,
7.1833944
],
[
4.93987599,
0.91012644,
19.25666364
],
[
3.37913249,
3.99812747,
7.19436982
],
[
3.38484682,
3.88345123,
19.24382946
],
[
1.81165754,
0.9201403,
11.14080396
],
[
1.64704031,
0.99210715,
23.48980315
],
[
0.00970795,
4.00983949,
11.12926705
],
[
0.01427166,
3.8612475,
23.46367493
],
[
4.90551445,
0.91164045,
11.14569667
],
[
5.10495815,
0.99510553,
23.4252691
],
[
3.37459349,
3.8454809,
11.14146148
],
[
3.38597847,
3.89395379,
23.39778657
],
[
0.00692633,
1.97509969,
1.19429597
],
[
0.00337797,
1.93757688,
13.1777567
],
[
-1.63136285,
4.84732151,
1.15657737
],
[
-1.58028488,
4.91841603,
13.16863691
],
[
3.37658812,
1.93107917,
1.17696469
],
[
3.35752506,
1.83088741,
13.19268043
],
[
1.68166969,
4.84095321,
1.1635055
],
[
1.60605599,
4.90507086,
13.16811163
],
[
-0.00697248,
-0.00315264,
3.03521683
],
[
-0.02127432,
-0.006116,
15.16825278
],
[
5.05142726,
2.90124956,
3.22157509
],
[
5.03497096,
2.899401,
15.15745485
],
[
3.35928996,
-0.01243797,
3.19935192
],
[
3.34698737,
-0.00843765,
15.17122436
],
[
1.69647395,
2.91505827,
3.204063
],
[
1.69178827,
2.91803252,
15.17498312
],
[
-0.00557234,
0.02402381,
9.33314144
],
[
-0.13800622,
-0.05526298,
21.27164038
],
[
5.05702087,
2.89779245,
9.16485577
],
[
4.92478274,
2.83264823,
21.28935253
],
[
3.35915231,
0.00926276,
8.99011204
],
[
3.46140941,
0.07060989,
21.55003658
],
[
1.68936353,
2.90996723,
9.16108332
],
[
1.78509293,
2.97179222,
21.23898377
]
] |
[
true,
true,
true
] |
Ga17In15O48
|
Ga17In15O48
|
A48B17C15
|
[
"Ga",
"In",
"O"
] |
[
0.2125,
0.1875,
0.6
] |
[
31,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
31,
49,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4749428710673093035528987
|
4749428710673093035528987810992492387663094804098042569588838027595674814337210755262996749001011379828586698012622751207421180196886662995690354744179639
| 2025-04-16T18:54:58
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2896
|
unknown
| 0.059
| null | null | null | null | null |
CO_6007904293550455513961468
|
6007904293550455513961468011201660091253085310347424514142484037597492514636376359520556179044058969984338498283517860096514940928363532249523657705347060
|
7049562783537200300968250882954490321044815639862665106054708852721781591490066140054197781833735959407784233861682479820275725214520506159170147835326466
|
[
[
9.81172213,
0.05687059,
-0.01361334
],
[
-0.00497815,
9.85786529,
0.03365695
],
[
-0.02098128,
0.03198592,
9.86534841
]
] |
[
[
7.34027038,
2.54902659,
7.44966412
],
[
2.48484234,
7.40506222,
7.39712293
],
[
7.30663567,
7.47334536,
2.46729712
],
[
7.29332082,
7.44682352,
7.3452105
],
[
2.51134616,
7.39439416,
2.45327092
],
[
7.34040741,
2.51690774,
2.46130992
],
[
2.44194581,
2.51341841,
7.4775317
],
[
2.45701334,
2.45007764,
2.44060024
],
[
7.29496007,
4.72816728,
5.01810764
],
[
2.51301865,
9.51711939,
0.02217108
],
[
7.27765671,
5.34763258,
-0.0658959
],
[
4.88359826,
7.44404558,
4.63636822
],
[
-0.03377496,
2.51815439,
9.5590323
],
[
-0.00929407,
7.3263498,
5.35465263
],
[
4.48486998,
5.07282646,
7.40561417
],
[
9.51691273,
0.03749355,
2.45890975
],
[
5.27193998,
0.01738424,
7.37484734
],
[
2.42277706,
5.33608937,
5.00892816
],
[
7.33302353,
0.3552484,
-0.07467465
],
[
2.4136808,
4.59313736,
-0.01794814
],
[
4.90545005,
2.50586609,
5.33701988
],
[
-0.00173793,
7.36060607,
0.30025165
],
[
0.05161734,
2.53916681,
4.66633075
],
[
5.15388852,
5.02971822,
2.43135315
],
[
0.33106009,
-0.04349886,
7.4421663
],
[
4.5977455,
0.00781222,
2.41574574
],
[
2.5360425,
0.2974644,
4.92931582
],
[
4.80821924,
2.43223801,
0.31145272
],
[
0.37229008,
4.9184333,
2.49359583
],
[
7.32828773,
9.51260106,
4.95081452
],
[
4.85155044,
7.51710928,
9.40227054
],
[
9.45569079,
5.00532929,
7.4326487
],
[
6.00214573,
3.90679225,
6.67589361
],
[
3.85320469,
8.83845841,
8.25464136
],
[
8.56098404,
6.11792291,
1.60236876
],
[
5.9126506,
6.20890105,
8.19075698
],
[
6.37403134,
6.3079698,
3.8409434
],
[
8.24728132,
3.79624919,
8.78047678
],
[
1.51570595,
8.55697471,
6.01807718
],
[
8.27681114,
6.21508265,
6.09212081
],
[
3.75419845,
6.55223223,
6.0984702
],
[
8.7550989,
8.23384481,
3.82848568
],
[
5.84870718,
1.50331719,
8.58816462
],
[
5.823841,
8.39475665,
6.07936267
],
[
3.72629865,
6.03730084,
3.58769609
],
[
5.99118734,
1.05321042,
1.54344788
],
[
1.02744111,
3.92814333,
8.45683969
],
[
3.57601271,
3.85631728,
1.52925138
],
[
3.35286702,
3.96638595,
6.08612053
],
[
1.57753678,
5.99830824,
1.03201066
],
[
8.32341828,
1.20851549,
3.87480223
],
[
1.69889277,
3.80909606,
3.87762986
],
[
5.95652815,
3.5182229,
3.81974493
],
[
1.13348808,
1.49281306,
6.1338356
],
[
3.88463213,
8.41182385,
1.01380712
],
[
3.89549563,
1.54909974,
3.66675372
],
[
1.22272269,
8.80146841,
1.45390694
],
[
8.64716775,
3.94134069,
3.4647392
],
[
3.86692499,
1.02482501,
6.54881123
],
[
1.24499254,
1.17096747,
3.35435495
],
[
1.50629306,
1.15259109,
8.93628589
],
[
3.55873616,
8.7126301,
3.80810284
],
[
6.33423124,
3.81608332,
1.05925158
],
[
3.29949537,
1.07127856,
1.16731048
],
[
8.7648027,
1.61958798,
1.06800324
],
[
3.76548766,
3.63498939,
8.73219383
],
[
1.10001655,
6.47253448,
3.94228003
],
[
1.10126694,
3.29334805,
1.12410845
],
[
8.66647416,
1.30124933,
8.28903708
],
[
1.08829157,
5.9797763,
6.53304487
],
[
6.04817346,
8.79865919,
3.2819425
],
[
8.64005885,
8.68341998,
6.53510447
],
[
8.21645884,
8.69634468,
1.15114506
],
[
6.50058539,
1.16979895,
6.20041831
],
[
3.32632244,
6.15765376,
8.74488536
],
[
6.42328606,
8.75399475,
8.56976471
],
[
1.2929173,
8.29990471,
8.72281031
],
[
5.91285736,
6.64959971,
1.05661031
],
[
8.72753321,
3.51611124,
6.25083446
],
[
8.68530813,
6.51853414,
8.58878683
]
] |
[
true,
true,
true
] |
AlGa15In16O48
|
AlGa15In16O48
|
A48B16C15D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0125,
0.1875,
0.2,
0.6
] |
[
31,
31,
31,
31,
49,
49,
49,
31,
49,
31,
49,
31,
31,
31,
31,
49,
13,
31,
49,
31,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4754389565992842081279397
|
4754389565992842081279397388439771879562887405945070243030711050779697796300371125957865616064282925816009716840941231794962568204674056419704198607424331
| 2025-04-16T21:51:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6883
|
unknown
| 0.1296
| null | null | null | null | null |
CO_8442829492086603241734211
|
8442829492086603241734211676096121100105495371253763964492287483184014622427843854076853363743778729817682987731136314518647868548733080062376292654145878
|
2654422709246287480477804111171241131761140394389549254866815940064826940596910045502697397663649984081034307086692203465553224980055202024963007439447093
|
[
[
6.34487011,
0.02551375,
0.00832363
],
[
-3.1354195,
5.55362529,
-0.05494019
],
[
0.07848556,
0.09369301,
24.62580784
]
] |
[
[
0.00248847,
0.23059683,
6.23607858
],
[
0.04655027,
0.07642801,
18.34663508
],
[
4.80677091,
2.7688097,
6.24466525
],
[
4.82053458,
2.89715529,
18.35403207
],
[
3.24850421,
0.04790972,
6.31291108
],
[
3.19898725,
0.06572396,
18.38015913
],
[
1.89493908,
2.88101719,
6.3186126
],
[
1.68321104,
2.85222701,
18.36779667
],
[
-0.01405459,
0.07281364,
-0.29416368
],
[
0.04924526,
-0.00299314,
12.60952676
],
[
4.70283532,
2.87946387,
-0.1582661
],
[
4.85197125,
3.02592045,
12.70387212
],
[
3.0883027,
0.06052362,
-0.34645677
],
[
3.41959813,
0.07069441,
12.49831174
],
[
1.54541888,
2.81452811,
-0.32605959
],
[
1.65889457,
2.8817177,
12.64643851
],
[
-0.0509066,
1.81014006,
2.97269741
],
[
0.05380122,
1.92355509,
15.45094724
],
[
-1.60323403,
4.61501929,
3.45243103
],
[
-1.53682415,
4.68592099,
15.44588475
],
[
3.12119299,
1.90729332,
3.03362402
],
[
3.23913375,
1.91254269,
15.41997532
],
[
1.56937372,
4.64070371,
2.51787421
],
[
1.63149743,
4.7146928,
15.44807298
],
[
1.71091822,
0.84756929,
9.88567131
],
[
1.62755131,
1.06030958,
21.31056834
],
[
0.12658002,
3.59980617,
9.01548559
],
[
0.06463668,
3.79206646,
21.3215525
],
[
4.90618374,
0.87186908,
9.46428194
],
[
4.81264695,
1.0413058,
21.33484606
],
[
3.32257117,
3.64576675,
9.47817934
],
[
3.21119627,
3.80118347,
21.35494103
],
[
-0.28923317,
1.82915683,
5.12332122
],
[
0.13298564,
2.10751339,
17.40851649
],
[
-1.57460234,
4.49916248,
5.23107735
],
[
-1.35380584,
4.66334136,
17.3530561
],
[
3.27027729,
2.04487233,
5.21887472
],
[
3.17066587,
1.92561927,
17.32733306
],
[
1.85385382,
4.58998649,
5.54090024
],
[
1.50400054,
4.60963751,
17.40515687
],
[
1.5418662,
1.13360192,
6.99346739
],
[
1.78489335,
1.07037699,
19.305759
],
[
0.08902221,
3.51377144,
7.15815393
],
[
0.06745741,
3.85859134,
19.35232042
],
[
4.88947695,
1.10676667,
7.40069791
],
[
4.65422352,
1.04700543,
19.32248003
],
[
3.37709166,
3.44309408,
7.3478147
],
[
3.21454854,
3.66942434,
19.3006642
],
[
1.74620892,
0.76237079,
11.66665184
],
[
1.50575591,
1.23660181,
23.28506148
],
[
0.05617855,
3.80738458,
11.89106058
],
[
0.19304629,
3.709335,
23.33982464
],
[
4.87620759,
0.64196032,
11.44856996
],
[
4.93055604,
1.03003716,
23.37487167
],
[
3.30903682,
3.75616685,
11.65314833
],
[
3.05001757,
3.8451559,
23.27316591
],
[
0.09422683,
1.85722747,
0.79102041
],
[
-0.02125925,
1.77652859,
13.4814688
],
[
-1.73105751,
4.8198853,
0.61809936
],
[
-1.75061894,
4.63717083,
13.60807524
],
[
2.93644677,
1.97740562,
0.78111875
],
[
3.37061285,
1.87352144,
13.42376545
],
[
1.59484805,
4.58408534,
0.75421064
],
[
1.74739272,
4.82587202,
13.50791016
],
[
-0.06514269,
-0.24982129,
3.07120283
],
[
0.05894703,
0.12347364,
15.70330176
],
[
4.72522982,
3.09273444,
2.68834119
],
[
4.82083686,
2.85048029,
15.44379556
],
[
3.12878114,
-0.16622347,
3.08618666
],
[
3.12568088,
0.1075884,
15.39018629
],
[
1.49612691,
3.07862106,
3.23451373
],
[
1.64677526,
2.79450565,
15.26557983
],
[
0.25737646,
0.08863011,
9.3049551
],
[
0.05910678,
0.01496272,
21.20654785
],
[
5.09677746,
2.69535091,
9.74996134
],
[
4.76305269,
2.91314493,
21.39212988
],
[
3.18420514,
-0.05593029,
9.32301365
],
[
3.21223412,
0.10552657,
21.53888289
],
[
1.57235692,
2.58172849,
9.56534573
],
[
1.69087929,
2.91088719,
21.21124241
]
] |
[
true,
true,
true
] |
Al15Ga10In7O48
|
Al15Ga10In7O48
|
A48B15C10D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1875,
0.125,
0.0875,
0.6
] |
[
31,
49,
13,
31,
49,
13,
13,
13,
31,
13,
49,
13,
49,
13,
13,
31,
49,
13,
13,
13,
49,
13,
13,
31,
13,
31,
31,
31,
31,
31,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4760154719408949704849074
|
47601547194089497048490749023145585386580161883511954009211380772866465497998493612852121634101666666271611540717552324969813848977140111162274197246639
| 2025-04-16T17:21:42
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9844
|
unknown
| 0.01836
| null | null | null | null | null |
CO_1376431249545302072751533
|
1376431249545302072751533984964474873697018856803948947231341286344786051701367218574895117588331945389523298463270645507448069695685847894185330748487872
|
2167911237163846754240032069953943293349955574012346555554601840190477201952333505104070889666783015703863977999735847084113966333310384321632786162456687
|
[
[
10.1934358,
0.02504437,
-0.01531191
],
[
-0.00966198,
10.19903975,
-0.01065019
],
[
-0.00234738,
-0.00438794,
10.1958916
]
] |
[
[
7.64452379,
2.56874913,
7.6311681
],
[
2.57008692,
7.63485241,
7.66532182
],
[
7.63253776,
7.71410327,
2.50881014
],
[
7.61835907,
7.68792561,
7.64604162
],
[
2.5301876,
7.66124296,
2.51860932
],
[
7.66252566,
2.55769811,
2.51523078
],
[
2.54885286,
2.55163322,
7.63132769
],
[
2.50871677,
2.51769398,
2.52336815
],
[
7.60120225,
4.7193638,
5.12698779
],
[
2.53648343,
9.8404357,
-0.01759941
],
[
7.59196275,
5.48008836,
-0.06327146
],
[
5.09926313,
7.66620572,
4.7487353
],
[
-0.05142446,
2.56408751,
9.8104671
],
[
0.0048095,
7.64686114,
5.41880986
],
[
4.78879083,
5.10006289,
7.66668981
],
[
9.86456605,
0.00620035,
2.52625999
],
[
5.49836935,
0.0424931,
7.69913893
],
[
2.5488735,
5.41816489,
5.09202613
],
[
7.69128703,
0.40546125,
-0.04107669
],
[
2.54382536,
4.78965484,
0.00354608
],
[
5.14397268,
2.51626176,
5.48066261
],
[
-0.03456048,
7.67920088,
0.35461238
],
[
-0.04850939,
2.49939167,
4.74723695
],
[
5.4276142,
5.14194692,
2.51690777
],
[
0.32835502,
0.02355395,
7.63258391
],
[
4.76637055,
-0.00261176,
2.49886947
],
[
2.54112317,
0.32776858,
5.06022182
],
[
5.12279592,
2.58081329,
0.30067457
],
[
0.31010458,
5.09493115,
2.5494897
],
[
7.67446587,
9.91667915,
5.08277164
],
[
5.06748591,
7.6734663,
9.84748638
],
[
9.78726802,
5.07106084,
7.59545808
],
[
6.37817733,
3.88150825,
6.82919655
],
[
3.97437255,
9.01345248,
8.6560136
],
[
8.9396265,
6.24674306,
1.54737163
],
[
6.21659392,
6.361685,
8.63018139
],
[
6.67594952,
6.32043833,
3.9424588
],
[
8.44980133,
3.84651027,
8.9388021
],
[
1.59125932,
8.98916379,
6.22129439
],
[
8.59135163,
6.29557952,
6.1881657
],
[
3.99258612,
6.66172738,
6.3013716
],
[
9.15784489,
8.7282931,
3.81653353
],
[
6.34749681,
1.73956894,
8.90420734
],
[
6.2249239,
8.69344415,
6.28171791
],
[
3.87987285,
6.2284742,
3.51522408
],
[
6.30517629,
1.15507304,
1.51845846
],
[
1.16575946,
3.98531152,
8.60783387
],
[
3.88681114,
3.97037608,
1.5699895
],
[
3.56648416,
3.89222337,
6.21742839
],
[
1.53379799,
6.32765781,
1.1110922
],
[
8.64489158,
1.154533,
3.84228618
],
[
1.55155174,
3.85262199,
3.98320186
],
[
6.20373212,
3.52161397,
3.91261366
],
[
1.14929992,
1.57155496,
6.25973373
],
[
4.00382017,
8.57563024,
1.11381966
],
[
3.96498048,
1.56607063,
3.89109311
],
[
1.13532982,
9.14449031,
1.6146317
],
[
8.9725263,
3.99147427,
3.5377662
],
[
3.93378421,
1.09734519,
6.68314173
],
[
1.10896798,
1.03867771,
3.44968622
],
[
1.55514105,
1.20077145,
9.05589175
],
[
3.52447645,
8.99191133,
3.92676367
],
[
6.6804859,
3.94896418,
1.12857222
],
[
3.53355463,
1.19998577,
1.08450769
],
[
9.1578748,
1.54030742,
1.19783699
],
[
3.94632,
3.54102711,
8.98938423
],
[
1.11552573,
6.64950234,
3.88575384
],
[
1.09177474,
3.54575511,
1.17938927
],
[
8.9150985,
1.25818913,
8.46008347
],
[
1.19287639,
6.19812104,
6.67757531
],
[
6.30356957,
9.11934634,
3.51829373
],
[
8.99396502,
9.0720043,
6.65426456
],
[
8.66337654,
9.10862155,
1.16902499
],
[
6.8410902,
1.30064364,
6.32559664
],
[
3.59711501,
6.36165494,
9.1632745
],
[
6.62268235,
9.00350259,
9.15876726
],
[
1.10354359,
8.62610911,
8.98892196
],
[
6.1352216,
6.77874542,
1.09602517
],
[
8.94723638,
3.37345568,
6.35288358
],
[
9.05263597,
6.67875335,
8.97213815
]
] |
[
true,
true,
true
] |
AlGa2In29O48
|
AlGa2In29O48
|
A48B29C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0125,
0.025,
0.3625,
0.6
] |
[
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4742685141062103272664083
|
4742685141062103272664083362527528851806683714406285470144688538745173463275628906662236125154085724539866013136219443320248550183692623462402536338001970
| 2025-04-16T20:52:01
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.5533
|
unknown
| 0.01276
| null | null | null | null | null |
CO_2343996399534267157634189
|
2343996399534267157634189522714027888111106997084167694644892294777542535362815295662836943371550080497981367448906254549146858574599013492343264673915630
|
6900764881084454901498357628896050273443458894848326649141326454233018616796703888202922911373850433683899418212606187142740396207021028860292368752632706
|
[
[
4.8741606,
0.00189138,
0.00169749
],
[
-2.43843119,
4.21990299,
-0.00275722
],
[
-0.0058018,
0.0053309,
13.24878976
]
] |
[
[
-0.00072908,
0.00075502,
1.87398379
],
[
-0.00364319,
0.00349698,
8.58457693
],
[
-0.00519863,
0.0046982,
11.30856774
],
[
-0.00210837,
0.00170167,
4.62390218
],
[
2.43400617,
1.41054712,
6.29030243
],
[
2.43081526,
1.41310796,
13.0011507
],
[
2.43535832,
1.40876084,
2.47628665
],
[
2.43259167,
1.4115617,
9.04036005
],
[
-0.00548783,
2.81841989,
10.70523372
],
[
-0.00268017,
2.81547687,
4.16702895
],
[
-0.00396141,
2.81663992,
6.8911919
],
[
-0.00102464,
2.81397738,
0.2062653
],
[
1.51566732,
0.0194328,
3.35029954
],
[
1.69129483,
2.90006818,
3.34941779
],
[
-0.77575502,
1.30592276,
3.34915352
],
[
0.78181335,
1.2350602,
9.93393948
],
[
-1.76969794,
2.92786707,
9.9323172
],
[
3.41081931,
0.07123969,
9.93566647
],
[
3.95055338,
1.42915634,
7.7668138
],
[
1.69033613,
0.08807051,
7.76697116
],
[
1.65893021,
2.71587651,
7.76555523
],
[
3.22224891,
2.63933258,
1.10167203
],
[
3.10925192,
0.11207764,
1.1028698
],
[
0.97710137,
1.47348159,
1.10147926
],
[
1.51096065,
2.83713825,
12.18171861
],
[
-0.74917009,
1.49580731,
12.18166136
],
[
-0.78065585,
4.12361348,
12.18034663
],
[
0.78280117,
4.0470237,
5.51636994
],
[
0.66975476,
1.51978379,
5.51767761
],
[
-1.46246672,
2.88140007,
5.51635002
]
] |
[
true,
true,
true
] |
Al9Ga3O18
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
31,
13,
13,
13,
31,
13,
13,
13,
31,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4753303443556636774108847
|
475330344355663677410884779616702809443110708417435669022772807620834288082759567904982595532324548055948957641715018941430968235646850830206778169177100
| 2025-04-16T18:27:49
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.116
|
unknown
| 0.13712
| null | null | null | null | null |
CO_7192979274301434534023530
|
7192979274301434534023530593262225960319077317975130762137319731548151350181331103949548598739551790455634525962778885595800756097248324179818796729851398
|
10371046210462397287996538276213190835877864188417057960776543692430399109335566866885956520179288182349665300411241524086552645791023055946568885067117599
|
[
[
6.213233,
-0.018716,
-0.030461
],
[
-3.091908,
5.391886,
0.022338
],
[
0.087136,
-0.048384,
23.704466
]
] |
[
[
0.013588,
-0.01031,
5.9675
],
[
0.056285,
-0.036274,
17.846671
],
[
4.674035,
2.663158,
5.923572
],
[
4.710406,
2.636362,
17.748892
],
[
3.122314,
-0.013237,
5.923456
],
[
3.152795,
-0.007876,
17.793931
],
[
1.580563,
2.675128,
5.934094
],
[
1.640273,
2.623095,
17.80212
],
[
-0.01607,
-0.003424,
0.053934
],
[
0.059245,
-0.007416,
11.793763
],
[
4.63219,
2.662945,
0.08031
],
[
4.746035,
2.681118,
11.728623
],
[
3.100394,
0.004664,
0.101674
],
[
3.136328,
-0.060567,
11.689054
],
[
1.564849,
2.682146,
0.112372
],
[
1.567343,
2.676196,
11.700142
],
[
0.005239,
1.816974,
3.020609
],
[
0.043095,
1.772733,
14.877018
],
[
-1.515793,
4.469451,
3.032041
],
[
-1.493645,
4.45214,
14.889035
],
[
3.111717,
1.778426,
3.01995
],
[
3.171072,
1.766322,
14.43119
],
[
1.540587,
4.460044,
3.021359
],
[
1.608956,
4.451686,
14.799373
],
[
1.596451,
0.886039,
8.853864
],
[
1.621222,
0.850003,
20.816241
],
[
0.037245,
3.57453,
8.845914
],
[
0.07794,
3.547464,
20.78398
],
[
4.679473,
0.87851,
8.859216
],
[
4.739171,
0.83995,
20.714091
],
[
3.146956,
3.550833,
8.869884
],
[
3.187719,
3.546439,
20.724097
],
[
0.013696,
1.929864,
4.975139
],
[
0.019316,
1.759862,
16.788951
],
[
-1.40749,
4.407952,
4.985089
],
[
-1.510883,
4.425551,
16.800075
],
[
3.12229,
1.776706,
4.947734
],
[
3.177605,
1.759173,
16.98533
],
[
1.45036,
4.400388,
4.968586
],
[
1.637585,
4.458304,
16.92828
],
[
1.712205,
0.960234,
6.921528
],
[
1.543427,
0.814439,
18.745371
],
[
0.03308,
3.579997,
6.946986
],
[
0.053128,
3.542994,
18.62852
],
[
4.544052,
0.947825,
6.910213
],
[
4.813059,
0.826566,
18.776186
],
[
3.131715,
3.410871,
6.920215
],
[
3.207215,
3.62969,
18.78798
],
[
1.576128,
0.866604,
10.815493
],
[
1.750906,
0.91609,
22.776855
],
[
0.043774,
3.570183,
10.808719
],
[
0.085891,
3.542934,
22.900984
],
[
4.719623,
0.861972,
10.787022
],
[
4.604163,
0.895675,
22.775818
],
[
3.159588,
3.581973,
10.798262
],
[
3.175015,
3.388944,
22.786437
],
[
-0.000859,
1.918203,
1.087564
],
[
0.035886,
1.807217,
12.717122
],
[
-1.438051,
4.424912,
1.098116
],
[
-1.475137,
4.442213,
12.727835
],
[
3.097857,
1.778311,
1.064827
],
[
3.174974,
1.775822,
12.629928
],
[
1.444944,
4.412926,
1.096537
],
[
1.601171,
4.456114,
12.630805
],
[
0.001158,
-0.005557,
3.04565
],
[
0.206309,
0.065015,
14.691607
],
[
4.654727,
2.663852,
3.001714
],
[
4.687752,
2.635413,
14.745691
],
[
3.106449,
-0.00008,
3.011511
],
[
2.996929,
0.091869,
14.786954
],
[
1.573998,
2.672162,
3.022567
],
[
1.639388,
2.459837,
14.796552
],
[
0.030018,
-0.012472,
8.768957
],
[
0.070783,
-0.04041,
20.910502
],
[
4.702803,
2.667438,
8.876628
],
[
4.582156,
2.547708,
20.748936
],
[
3.132597,
-0.028654,
8.898632
],
[
3.172675,
0.128314,
20.674646
],
[
1.583001,
2.673445,
8.909657
],
[
1.781941,
2.554456,
20.685143
]
] |
[
true,
true,
true
] |
Al28In4O48
|
Al7InO12
|
A12B7C
|
[
"Al",
"In",
"O"
] |
[
0.35,
0.05,
0.6
] |
[
49,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
49,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1024442149061815857889287
|
10244421490618158578892871344229996192751876919608692254188332694449239205041892716762342700312896189257460363458543361284130430891383008071610097267196373
| 2025-04-16T18:25:21
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.5123
|
unknown
| 0.06408
| null | null | null | null | null |
CO_1326556738733122436882884
|
13265567387331224368828843973089494127594945215589597124828666427944426218482349843136421607437550980044950741076876723417570313068008648530876797851924021
|
9298085531334390936871924872352309696317204783493662958559421994345404836841328577568805167858722379752482831514349716293442325982171759790585340150009760
|
[
[
12.63655119,
-0.01730151,
-0.05509529
],
[
0.00396198,
3.14588673,
-0.00130087
],
[
-1.3647913,
0.00520373,
5.86157383
]
] |
[
[
11.26477336,
-0.04324743,
1.18024094
],
[
0.18000395,
-0.02579997,
4.72761161
],
[
4.93882298,
1.53793349,
1.12481336
],
[
6.37537664,
1.5386465,
4.59501092
],
[
9.72681123,
1.53329014,
3.95690867
],
[
1.54818941,
1.5432764,
1.87930682
],
[
3.36474492,
-0.03072976,
3.92918431
],
[
7.93665541,
-0.03898456,
1.71424221
],
[
9.32646855,
-0.03848543,
5.30325916
],
[
1.92740468,
-0.03054601,
0.69998444
],
[
2.94227768,
1.54318091,
5.05586081
],
[
8.17676998,
1.53335752,
0.58631083
],
[
9.7770775,
-0.04044825,
2.35824675
],
[
1.41013286,
-0.02849406,
3.27869732
],
[
3.46156047,
1.54137921,
2.57616576
],
[
7.6830835,
1.53627192,
3.18894948
],
[
-0.79405539,
1.54816805,
4.44646632
],
[
12.23003002,
1.52861068,
1.51412381
],
[
5.32678256,
-0.03307887,
4.35352001
],
[
6.12470178,
-0.03627311,
1.54907018
]
] |
[
true,
true,
true
] |
AlGa5In2O12
|
AlGa5In2O12
|
A12B5C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.05,
0.25,
0.1,
0.6
] |
[
31,
31,
49,
31,
49,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1024665429989183505294859
|
10246654299891835052948595322700848574135789325240533084995656172795178127066917771441360444639781929204556013640029809113841867189693169238134588992874800
| 2025-04-16T20:11:48
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9901
|
unknown
| 0.09432
| null | null | null | null | null |
CO_6599848677068788798258990
|
659984867706878879825899085832852075608120568192246669984287418955210994599701037774117409195362301235510382640273763099727314988884620410857178211646360
|
634153264777643623193013484885332581475467108912490701168526494931529389357387229076445344637103939228662578560592028279864266930573588535326861252671344
|
[
[
5.55188447,
0.03842339,
-0.02059788
],
[
-0.06572179,
9.58157484,
0.10329767
],
[
0.03812559,
-0.03981732,
10.0227934
]
] |
[
[
0.95659218,
6.38302386,
0.03534435
],
[
4.51447861,
3.28277434,
4.98019593
],
[
1.7778504,
1.57760632,
4.99262818
],
[
3.74805578,
8.0885662,
0.02304867
],
[
3.85727776,
1.43576588,
7.81570192
],
[
1.6375972,
8.07607166,
2.8266561
],
[
4.45220062,
6.25079328,
2.85340299
],
[
1.09409405,
3.26141389,
7.78896089
],
[
1.6440171,
8.10773377,
6.94845702
],
[
3.88290094,
1.33342945,
1.72583911
],
[
1.08029563,
3.33277534,
1.88756278
],
[
4.42005181,
6.10827341,
6.78640516
],
[
1.1027878,
0.34622022,
9.86898103
],
[
4.49620905,
9.34145447,
4.97013733
],
[
1.68493912,
5.16129553,
4.90631212
],
[
3.78669526,
4.5257601,
9.93339739
],
[
4.62256987,
6.3315384,
8.89930692
],
[
0.95997405,
3.43067383,
3.99284288
],
[
3.69387121,
1.55416548,
3.84004069
],
[
1.77945757,
8.2071179,
9.05272327
],
[
2.92136121,
0.11531955,
6.28086199
],
[
2.42873612,
9.48739139,
1.19714685
],
[
5.39480802,
4.94369292,
1.31177359
],
[
0.27163515,
4.66147858,
6.16501226
],
[
5.22007602,
7.99318307,
6.44657322
],
[
0.31676667,
1.49490176,
1.22320968
],
[
3.0545098,
3.20691585,
1.3918659
],
[
2.42743461,
6.28008408,
6.2787077
],
[
-0.00960309,
7.76964917,
1.3875579
],
[
5.45669718,
1.70586873,
6.19190932
],
[
2.73512105,
2.97706161,
6.33783078
],
[
2.83777972,
6.4984608,
1.24142158
],
[
1.9381265,
1.52590957,
8.7942133
],
[
3.57105319,
8.00716294,
3.64784892
],
[
0.82518904,
6.32934218,
3.83830735
],
[
4.72014079,
3.20414741,
8.60379198
],
[
4.93922471,
0.10292666,
9.15689186
],
[
0.82474491,
9.56170057,
4.08742272
],
[
3.39939089,
4.90367375,
4.202899
],
[
1.89609299,
4.75756607,
9.04392764
]
] |
[
true,
true,
true
] |
Al2In14O24
|
AlIn7O12
|
A12B7C
|
[
"Al",
"In",
"O"
] |
[
0.05,
0.35,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1066267416206672639465118
|
10662674162066726394651189447990900700664211637998342353477931457617599786611384956655166044130283766163669087369572557329231642343210752161414549455490158
| 2025-04-16T17:49:42
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.959
|
unknown
| 0.01328
| null | null | null | null | null |
CO_8734124303425100691997585
|
873412430342510069199758527874496834899007516515709300341499423804298082440796162774838563591852730428615994373856593287071685955470275424303553737883706
|
11598357942982839283133865349137535923053450163500027769959245649478204577108897057257594865267214194500641902926404531478313197827306126768304619369420227
|
[
[
10.20911167,
-0.00769217,
0.01442196
],
[
-0.00703477,
10.20696944,
-0.0014844
],
[
-0.00245616,
0.0160907,
10.20670924
]
] |
[
[
7.65130483,
2.55553925,
7.66355454
],
[
2.54318241,
7.66287935,
7.65562098
],
[
7.64889052,
7.65094966,
2.55952635
],
[
7.64786544,
7.65914266,
7.66297294
],
[
2.54437509,
7.65483598,
2.55234052
],
[
7.65246,
2.54751257,
2.56028742
],
[
2.54677133,
2.55946375,
7.65632743
],
[
2.54797805,
2.55141535,
2.55312125
],
[
7.60592115,
4.73832661,
5.16320426
],
[
2.56293548,
9.88543108,
-0.02099671
],
[
7.62261547,
5.45637012,
-0.05236038
],
[
5.11462721,
7.64428787,
4.79389096
],
[
-0.00274701,
2.57760397,
9.78225506
],
[
-0.04721382,
7.64010674,
5.48126845
],
[
4.74841712,
5.07216601,
7.67985439
],
[
9.87325916,
0.00080069,
2.5692444
],
[
5.50948466,
0.02170583,
7.67050161
],
[
2.52590705,
5.42419168,
5.12559333
],
[
7.69900536,
0.35679099,
-0.0427624
],
[
2.51728335,
4.72325781,
-0.03972889
],
[
5.09622168,
2.54121188,
5.53054093
],
[
-0.02591894,
7.66544389,
0.31082039
],
[
-0.01055204,
2.56149243,
4.80126762
],
[
5.43163502,
5.09424112,
2.551338
],
[
0.34514732,
0.04666843,
7.63293459
],
[
4.77268823,
-0.00575349,
2.56863328
],
[
2.57855728,
0.3795112,
5.14576743
],
[
5.10638374,
2.54124196,
0.30486999
],
[
0.32316813,
5.10844374,
2.53751412
],
[
7.67516825,
9.84556143,
5.17130671
],
[
5.13353126,
7.68563423,
9.82999884
],
[
9.79304254,
5.08942155,
7.65657641
],
[
6.32374246,
3.88459313,
6.81005189
],
[
3.93268127,
9.09147426,
8.61689227
],
[
8.98534181,
6.2115613,
1.54740612
],
[
6.33664924,
6.32401938,
8.52312044
],
[
6.67283218,
6.28974476,
3.98098566
],
[
8.5346074,
3.87375872,
9.01474512
],
[
1.54448209,
9.03645376,
6.22431295
],
[
8.50984337,
6.33240313,
6.31153649
],
[
3.95811346,
6.6524883,
6.31315585
],
[
9.08090252,
8.62397532,
3.93641856
],
[
6.33328244,
1.67331665,
8.95842661
],
[
6.29702287,
8.5549829,
6.37604697
],
[
3.88507545,
6.2124667,
3.53995098
],
[
6.31433082,
1.10876122,
1.54653765
],
[
1.21299931,
3.93419501,
8.517388
],
[
3.89318629,
3.97529824,
1.54308649
],
[
3.44040791,
3.84847843,
6.31505915
],
[
1.55959363,
6.30746123,
1.09245586
],
[
8.63070296,
1.19246218,
3.99559994
],
[
1.56287925,
3.9010213,
3.96860371
],
[
6.19990401,
3.5166928,
3.94563382
],
[
1.21924375,
1.69355561,
6.36030234
],
[
3.9919867,
8.63087869,
1.19553723
],
[
3.99892678,
1.58210649,
3.93449469
],
[
1.20371975,
9.09722587,
1.5647919
],
[
8.99059902,
3.98627759,
3.57404
],
[
3.88046149,
1.18461622,
6.79535789
],
[
1.2026006,
1.12749559,
3.56314053
],
[
1.6530837,
1.27034046,
8.99776245
],
[
3.5291996,
9.00226513,
4.01218083
],
[
6.67417744,
3.90253071,
1.12494977
],
[
3.53301251,
1.20171913,
1.13759477
],
[
9.10501709,
1.5783349,
1.17485904
],
[
3.87425425,
3.42536525,
8.95253671
],
[
1.09683568,
6.67871908,
3.90909588
],
[
1.09691794,
3.52067697,
1.17171378
],
[
8.97878864,
1.22668025,
8.51702565
],
[
1.1537621,
6.23426786,
6.6943696
],
[
6.31248771,
9.09040669,
3.57166516
],
[
8.95879898,
8.99409822,
6.80268314
],
[
8.62498556,
9.01224311,
1.13815817
],
[
6.76795324,
1.23749553,
6.31241024
],
[
3.5418732,
6.28930326,
9.08691979
],
[
6.78568739,
8.98569847,
9.01414584
],
[
1.12831687,
8.67324165,
8.99818713
],
[
6.21688203,
6.6779493,
1.18274404
],
[
8.96923173,
3.43788644,
6.36872246
],
[
8.99836798,
6.76319593,
8.94963781
]
] |
[
true,
true,
true
] |
Ga3In29O48
|
Ga3In29O48
|
A48B29C3
|
[
"Ga",
"In",
"O"
] |
[
0.0375,
0.3625,
0.6
] |
[
31,
49,
49,
31,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1067379963020539463984867
|
10673799630205394639848671487995933044838722236193426775440392669974329701545270564782542443575587418719823457789900589672145883891787893908425508749547446
| 2025-04-16T17:58:31
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.5574
|
unknown
| 0.065
| null | null | null | null | null |
CO_6697964067300798044677605
|
6697964067300798044677605857670275764033180977140019814609722683528137191504520315436981736169000336666081975237132270440146462227537659712167180168485619
|
240421361272481944992878684277214849864296273620276211568975429166735926381809192959619724600478306067068574118710061521995148066349305718178235233748453
|
[
[
4.9647611,
0.02297174,
-0.00693286
],
[
-2.50217719,
4.28841448,
0.0036942
],
[
0.02087644,
-0.002464,
13.43241725
]
] |
[
[
0.00309105,
-0.00043671,
1.93704152
],
[
0.01297683,
-0.00147457,
8.61239934
],
[
0.01816587,
-0.00210105,
11.48669092
],
[
0.0072907,
-0.00086093,
4.5955317
],
[
2.4852793,
1.44350053,
6.25002208
],
[
2.49646708,
1.44205422,
13.1333532
],
[
2.47974449,
1.44425939,
2.4387077
],
[
2.4902194,
1.44337674,
9.3153593
],
[
0.00381318,
2.86477261,
11.02494173
],
[
-0.00643392,
2.86572082,
4.16337784
],
[
-0.00266896,
2.86527469,
6.95332687
],
[
-0.01256323,
2.86643056,
0.3315044
],
[
3.44069131,
0.03127395,
3.30705734
],
[
0.77761241,
1.31965041,
3.31091523
],
[
-1.73971031,
2.95914065,
3.314616
],
[
1.72038414,
2.92923007,
10.21776358
],
[
-0.80055714,
1.34472859,
10.22120072
],
[
1.5900581,
0.03187341,
10.21808617
],
[
1.0234155,
1.66018961,
7.88403357
],
[
3.40749124,
2.60292662,
7.88127675
],
[
3.03187546,
0.06677017,
7.8814327
],
[
1.69378675,
0.18350362,
1.13534323
],
[
1.77739534,
2.75394133,
1.13562885
],
[
3.96149064,
1.39634717,
1.13239192
],
[
-1.53268424,
2.85984754,
12.35026901
],
[
0.77171564,
4.19910773,
12.34718527
],
[
0.77919772,
1.53385313,
12.34708087
],
[
-0.52397711,
1.52524202,
5.50763998
],
[
-0.90547925,
3.98559345,
5.508332
],
[
1.41606553,
3.08593885,
5.50488509
]
] |
[
true,
true,
true
] |
Al9GaIn2O18
|
Al9GaIn2O18
|
A18B9C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.3,
0.03333333333333333,
0.06666666666666667,
0.6
] |
[
13,
49,
13,
13,
49,
13,
13,
13,
13,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1067688507350056750298814
|
10676885073500567502988148583520671710971440064933516530605123257877897869046279808905801026964070203517433687861671662202269025660492048132413795010050531
| 2025-04-16T21:22:14
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2344
|
unknown
| 0.11548
| null | null | null | null | null |
CO_1058660509893432863407391
|
1058660509893432863407391395258017137354083907443878846324531276810924184853470588974512887865696679829727700434441739438643370636535677502566952053153122
|
7167466729722482728684346638280817412508129695079666265519148150465811454626743109596698137712666643176256000564873636775780224280432693967355054010352383
|
[
[
23.61806781,
-0.01497121,
0.5807526
],
[
0.06220708,
6.53997265,
0.17602098
],
[
-2.18496833,
-0.00300381,
6.51006743
]
] |
[
[
9.95535702,
0.01603677,
1.40648001
],
[
10.24370998,
3.32320333,
0.94964245
],
[
21.88996983,
-0.38999123,
1.64527823
],
[
21.63414375,
3.08319031,
1.82877296
],
[
-0.40326136,
-0.43125674,
5.43951739
],
[
-0.05446714,
3.03355851,
5.38917332
],
[
11.32771367,
-0.2944253,
5.72838056
],
[
11.68070422,
3.11757936,
5.63298058
],
[
4.28016759,
1.80281374,
1.24395153
],
[
3.98878288,
4.93116095,
1.51580505
],
[
16.00995381,
1.93896769,
1.53309452
],
[
15.72399076,
5.01413776,
1.75928058
],
[
5.65282861,
1.49095668,
5.56019393
],
[
5.42565352,
4.72451098,
6.19810967
],
[
17.33430203,
1.88304492,
5.91000631
],
[
17.65241969,
4.94980015,
5.90243945
],
[
8.77640109,
1.52355558,
4.51573314
],
[
8.5902033,
4.82218398,
4.4970009
],
[
20.39089898,
1.49152873,
5.02893599
],
[
20.48536585,
4.85303386,
4.79699366
],
[
1.14966575,
1.45997273,
2.07999943
],
[
1.1009765,
4.81770688,
2.56046702
],
[
12.97163152,
1.65268717,
2.46276638
],
[
12.8470615,
5.09277797,
2.89027481
],
[
2.63511739,
-0.14470028,
4.50985536
],
[
2.82239423,
2.9548519,
4.25775986
],
[
14.4574741,
0.04777195,
4.89215201
],
[
14.56831245,
3.23021127,
4.58816077
],
[
6.83244145,
-0.01505874,
2.45525636
],
[
7.07934328,
3.2268367,
2.65037159
],
[
18.83349188,
0.00144886,
2.5266766
],
[
18.80123683,
3.17973233,
2.93438939
],
[
8.9049187,
-0.03497478,
3.60419137
],
[
8.6734339,
3.14043691,
3.7701713
],
[
20.80778983,
-0.17750242,
3.57108156
],
[
20.61630946,
3.27026666,
3.71392491
],
[
0.6735833,
-0.24574136,
3.47603075
],
[
0.95844112,
3.17986384,
3.52461796
],
[
12.4865462,
-0.01890956,
3.84305719
],
[
12.7508278,
3.43957207,
3.81488452
],
[
3.12088061,
1.52653612,
3.12901255
],
[
2.91803,
4.60821138,
3.33347944
],
[
14.93326404,
1.75384152,
3.4966988
],
[
14.71082009,
4.86767217,
3.623794
],
[
6.7012088,
1.543732,
3.36648031
],
[
6.99613747,
4.90807702,
3.3777052
],
[
18.41655285,
1.67037811,
3.9841655
],
[
18.66967498,
4.76294255,
4.01726589
],
[
7.70388464,
1.51148293,
6.00976537
],
[
7.57975006,
4.85580492,
6.05098865
],
[
19.63979013,
-0.43723635,
5.95694884
],
[
19.2272229,
3.05397941,
6.21266104
],
[
1.87342731,
-0.48999285,
1.11768361
],
[
2.37073409,
2.93451423,
0.97350499
],
[
13.61190458,
-0.27391344,
1.4090483
],
[
14.11871096,
3.08022957,
1.24724651
],
[
1.995872,
1.7820553,
5.56317844
],
[
1.55022361,
4.96808451,
5.90148772
],
[
13.73315562,
1.99741105,
5.85499392
],
[
13.29889908,
5.11271276,
6.17480871
],
[
7.9035691,
-0.00294794,
0.96054727
],
[
8.09035181,
3.19379568,
1.0973744
],
[
19.58507819,
1.93000145,
1.59814511
],
[
20.05947896,
4.9790288,
1.51844402
],
[
-1.31962385,
1.3954372,
5.25108953
],
[
-1.56946738,
4.52777263,
5.09153112
],
[
10.34696575,
1.51493692,
5.46236209
],
[
10.19981164,
4.62245073,
5.44627702
],
[
10.95264241,
1.72961351,
2.03573371
],
[
11.22947148,
4.90928031,
2.02416257
],
[
22.85695233,
1.4117682,
1.85935101
],
[
23.16893068,
4.52690063,
2.22760261
],
[
4.65455601,
-0.22295504,
4.93445864
],
[
4.44060884,
3.13840465,
5.12297502
],
[
16.36752373,
0.08128617,
5.69501738
],
[
16.11761323,
3.50608547,
5.50302664
],
[
5.26100855,
-0.00669877,
1.50895234
],
[
5.46989582,
3.42652915,
1.70104646
],
[
16.92645305,
0.1124685,
1.7225824
],
[
17.2384821,
3.51972144,
2.05802917
]
] |
[
true,
true,
true
] |
Al10In22O48
|
Al5In11O24
|
A24B11C5
|
[
"Al",
"In",
"O"
] |
[
0.125,
0.275,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
13,
49,
13,
49,
13,
49,
13,
49,
13,
49,
13,
13,
13,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1068090124284117080202791
|
1068090124284117080202791240011710527979345968339362844632182763125939194608475808623323687904814360354194622869317346055439125111764163506756714434386817
| 2025-04-16T21:28:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.5848
|
unknown
| 0.139
| null | null | null | null | null |
CO_3596040419015565183406321
|
3596040419015565183406321220127086337327510349293409598027174830653210316039294630254420419560586004221656020442815910577897388719442521471695765773473009
|
12492412466463842444242360414210033422232305878932231828799275039515562035556826695175205446312926272855273906428270529343910531151072092540296110497840774
|
[
[
10.54736605,
0.0480677,
0.14720318
],
[
5.243338,
3.05861194,
-0.00374365
],
[
-0.56536024,
0.01512287,
14.79731381
]
] |
[
[
12.23044694,
2.12870167,
3.49785816
],
[
8.35066508,
2.04418499,
11.51991553
],
[
5.32407244,
2.23074169,
2.16102439
],
[
4.77160366,
2.10981406,
12.56762226
],
[
8.85870419,
2.27049279,
2.84002358
],
[
11.80378782,
2.12276807,
12.23217758
],
[
9.60802162,
0.59715765,
5.36134208
],
[
0.24000762,
0.66831777,
9.53789041
],
[
6.86815035,
2.1103485,
5.14109047
],
[
2.97605713,
2.12325979,
9.70461007
],
[
8.08798959,
2.09430365,
8.01931232
],
[
12.23376148,
2.07626465,
6.95053167
],
[
4.90985929,
1.39588622,
7.41018082
],
[
7.96074574,
0.61058614,
0.09871574
],
[
2.70335668,
0.60871075,
0.0468316
],
[
10.60860712,
2.15192962,
0.08600312
],
[
7.88539681,
0.64746508,
3.98656479
],
[
2.17244134,
0.64013001,
11.10644056
],
[
12.31690736,
2.18572171,
1.44149035
],
[
8.29303241,
2.13471475,
13.63548144
],
[
2.41828281,
0.48939593,
3.86605566
],
[
7.49022166,
0.38090202,
11.30515175
],
[
10.47961494,
1.93102638,
3.9978866
],
[
10.22217287,
1.95016048,
11.25046317
],
[
5.22111592,
2.12946817,
3.97868418
],
[
4.71929344,
2.20261986,
10.58934599
],
[
4.46717547,
0.65803351,
1.34974152
],
[
5.75596898,
0.4406573,
13.47763007
],
[
9.70759748,
0.66372811,
1.40201973
],
[
11.06174973,
0.78077157,
13.58333393
],
[
7.07436462,
2.15332149,
1.3301499
],
[
13.37816119,
2.13722745,
13.60435762
],
[
3.73462431,
0.59291046,
8.60772488
],
[
6.18300684,
0.53291178,
6.34347728
],
[
8.52045359,
2.01840777,
6.18294013
],
[
11.91742597,
2.01448045,
8.7523889
],
[
8.9956673,
0.73622574,
8.93775149
],
[
0.80468172,
0.58174413,
6.11101966
],
[
6.26413087,
2.25758865,
8.47519994
],
[
3.4813707,
2.2032096,
6.35938303
]
] |
[
true,
true,
true
] |
Al2Ga9In5O24
|
Al2Ga9In5O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.05,
0.225,
0.125,
0.6
] |
[
31,
31,
31,
49,
49,
13,
31,
31,
31,
31,
31,
13,
31,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1023839197232106035946767
|
10238391972321060359467679482634504476145313944988938411170104243738332340099102052330018312764734703702420359300031601069785745360377244818886514796976135
| 2025-04-16T18:34:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.1952
|
unknown
| 0.12676
| null | null | null | null | null |
CO_1217073332404563965269891
|
12170733324045639652698914378383380017439123560967446540569103421706470412207325335162768881233937107116797316935591692160664659983456108843980095353166196
|
11037555526808755137440964525492310635615616172212720837154486442403583786507921763502167071347533597887557842730974783198450368168794825787195215127405883
|
[
[
10.93508338,
0.08427431,
0.2617545
],
[
5.55654665,
3.30348676,
0.26967267
],
[
1.35902669,
-0.07939496,
16.02235271
]
] |
[
[
3.32221009,
-0.0129039,
3.45034036
],
[
8.82397934,
-0.03031536,
12.78633654
],
[
0.02471091,
-0.0923763,
2.19628222
],
[
1.162661,
-0.03845842,
13.71324169
],
[
7.20112977,
0.0055032,
2.93463347
],
[
4.9264341,
-0.164086,
13.27494341
],
[
11.44152769,
1.72638116,
5.83497033
],
[
11.9520731,
1.49475398,
10.79446074
],
[
6.17159653,
1.52440835,
10.84982022
],
[
5.92854975,
1.75610656,
5.47742973
],
[
8.4142682,
0.06397548,
7.84405428
],
[
3.81506304,
-0.04646385,
8.35591212
],
[
0.61903468,
-0.61492424,
7.94687562
],
[
5.38668088,
0.01651722,
0.08900338
],
[
2.70211093,
1.61445979,
0.07957536
],
[
8.16289528,
1.66160033,
0.25027048
],
[
5.24906055,
0.08179944,
4.12230797
],
[
6.90731282,
-0.18652908,
12.10593635
],
[
3.50210632,
-0.04735671,
1.23330494
],
[
8.63722335,
-0.00270788,
14.98620523
],
[
7.35771003,
1.93225751,
3.77557882
],
[
4.45823721,
1.51253817,
12.19985265
],
[
10.4257124,
1.22955828,
12.66029531
],
[
13.1864305,
1.68113213,
4.3568174
],
[
-0.54019803,
0.16097822,
4.16057326
],
[
1.79872098,
-0.34177584,
11.76869226
],
[
8.92226617,
-0.01737305,
1.49153627
],
[
3.20695821,
-0.06730962,
14.7154469
],
[
11.87250074,
1.78816725,
1.63896379
],
[
11.38142861,
1.74482444,
15.13391853
],
[
5.82695319,
1.45149881,
14.81987735
],
[
6.29978786,
1.48667425,
1.3622313
],
[
10.74166264,
0.02884232,
9.77360207
],
[
1.4682832,
-0.05520572,
6.41339785
],
[
6.8919294,
0.09539535,
6.3971564
],
[
5.30132539,
-0.1321812,
9.83453063
],
[
13.44826541,
1.61001366,
9.27481591
],
[
9.81562291,
1.66693348,
7.28559604
],
[
4.6752191,
1.80845128,
7.31872542
],
[
7.61763921,
1.72128581,
9.08975039
]
] |
[
true,
true,
true
] |
GaIn15O24
|
GaIn15O24
|
A24B15C
|
[
"Ga",
"In",
"O"
] |
[
0.025,
0.375,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4787818339851258496216836
|
47878183398512584962168363194374732094712146298550476273906567573695583201302099185632235947444749239455534670440516215030794473830221552945265404940035
| 2025-04-17T18:06:06
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3528
|
unknown
| 0.11048
| null | null | null | null | null |
CO_6111349965220156247791380
|
6111349965220156247791380330214153883309359137083105601102488888161583504565718843431152651653298427672087896509708110212501670384269493161349711989599752
|
5688885291001441343009747791809131971263554076232101488958674137461001172434789105039211290257931444630202124436559704374313612453934713522970642375555963
|
[
[
10.95635127,
-0.06539852,
0.09632249
],
[
0.03862519,
9.20829246,
-0.03515954
],
[
-0.05097746,
-0.06301232,
9.65370409
]
] |
[
[
1.62332848,
7.84922363,
6.33934147
],
[
7.22535758,
7.54246394,
6.57308941
],
[
3.59067848,
1.38764057,
1.77501483
],
[
9.40722191,
1.19675319,
1.78939092
],
[
0.99958982,
3.40829592,
1.75976818
],
[
6.47715468,
3.18285208,
1.62343127
],
[
4.37071926,
5.78340557,
6.67980837
],
[
9.99156875,
5.81886727,
6.7767096
],
[
0.96752151,
6.2595764,
-0.15010735
],
[
6.42452016,
6.12158787,
0.13366785
],
[
4.53171079,
3.11312538,
4.70943717
],
[
10.00512216,
3.10911804,
5.02021353
],
[
1.65700018,
1.5575224,
4.82564845
],
[
7.33739509,
1.41912495,
4.71404463
],
[
3.44446007,
7.69074058,
9.47068774
],
[
9.18899497,
7.57202916,
9.75312135
],
[
0.93427351,
0.23819071,
9.61993714
],
[
6.27433789,
-0.00167529,
9.76437345
],
[
4.6693276,
8.97764944,
4.65717773
],
[
9.89069191,
8.65412457,
4.70994906
],
[
1.68277284,
4.74108696,
4.91002864
],
[
7.49263527,
4.69361754,
4.79503253
],
[
3.51552724,
4.42164876,
9.60136718
],
[
9.0787544,
4.38668677,
9.69471797
],
[
3.52704831,
1.40705754,
7.69228143
],
[
9.24245693,
1.35953481,
7.66664357
],
[
1.72307824,
7.61259466,
2.59515058
],
[
7.41566411,
7.44394385,
2.65408753
],
[
4.75482992,
6.01601613,
2.93178028
],
[
10.11797858,
5.6841243,
3.11640851
],
[
0.84118175,
3.1980155,
7.53221513
],
[
6.50089487,
3.13017485,
7.50246077
],
[
4.61127654,
6.18262693,
8.75535382
],
[
10.20270084,
6.00617498,
8.59290764
],
[
0.7491753,
3.29092118,
3.88808159
],
[
6.5167842,
3.22254351,
3.74333943
],
[
3.53704798,
1.44078607,
3.58608191
],
[
9.3760146,
1.4574806,
3.91961344
],
[
1.73151116,
7.7689886,
8.50660627
],
[
7.22428785,
7.45984953,
8.68279004
],
[
2.89895064,
0.21770327,
6.05511595
],
[
8.33563363,
0.02872716,
6.16361916
],
[
2.68827706,
9.20750908,
1.03763303
],
[
8.0691648,
8.89878586,
1.4553374
],
[
5.32458744,
4.84692629,
1.23828373
],
[
10.77169214,
5.02445884,
1.47120101
],
[
0.01971076,
4.51242288,
6.08921473
],
[
5.84000166,
4.49227815,
5.93210149
],
[
0.32756832,
7.73169572,
0.93231002
],
[
5.8606878,
7.41993558,
1.39535148
],
[
5.40286389,
1.55677301,
5.8740173
],
[
10.8150114,
1.85574383,
6.19825046
],
[
2.32094302,
3.20002485,
6.11659907
],
[
8.21713842,
3.04267051,
5.92267537
],
[
2.61310053,
6.33446309,
0.91169535
],
[
8.09828247,
6.13347317,
1.18384853
],
[
5.26105961,
7.53807928,
6.08017824
],
[
10.56007607,
7.4249983,
6.31315647
],
[
0.45924305,
1.42863637,
1.39940725
],
[
5.31746857,
1.47452679,
1.36352945
],
[
2.95782465,
2.98784883,
1.32608349
],
[
8.47128438,
2.95390217,
1.35851227
],
[
2.41707965,
5.9662354,
6.10311559
],
[
8.30865064,
5.80382428,
6.16028515
],
[
1.55136344,
1.59051508,
8.42600873
],
[
7.27968234,
1.46516984,
8.5292577
],
[
3.60281582,
7.61111712,
3.50106635
],
[
9.20471245,
7.24127864,
3.32113973
],
[
0.80384833,
5.9760921,
3.74264963
],
[
6.73904874,
6.02404986,
3.71595496
],
[
4.47512341,
3.18277012,
8.18509209
],
[
10.16011662,
3.07324029,
8.49151886
],
[
4.45858466,
-0.19495494,
8.69768647
],
[
10.11906547,
0.09622234,
9.08827383
],
[
0.97526758,
8.88628879,
4.16793036
],
[
6.68641371,
8.81084803,
3.82692968
],
[
3.38855395,
4.65026385,
3.9568831
],
[
9.18681173,
4.43033234,
3.98226146
],
[
1.52793144,
4.56309411,
8.76005718
],
[
7.08775899,
4.57238982,
8.92140366
]
] |
[
true,
true,
true
] |
Al11GaIn20O48
|
Al11GaIn20O48
|
A48B20C11D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1375,
0.0125,
0.25,
0.6
] |
[
49,
49,
13,
49,
49,
49,
49,
13,
13,
13,
49,
13,
49,
49,
31,
49,
13,
49,
49,
49,
13,
13,
49,
49,
49,
49,
49,
13,
49,
13,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4791086264708079915654664
|
4791086264708079915654664891114628252531795547549002605585344213631789116817068792642231722980428309861701878674642337166430017964101069141150480673409823
| 2025-04-16T17:52:48
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.516
|
unknown
| 0.07712
| null | null | null | null | null |
CO_3713915822908076222441097
|
3713915822908076222441097181147429266877686128180471351967173609356732323388168477063466900962341381929125593148434438403705106934260257068667195900632993
|
8066406756608239928596517395447615076144232498514069316858305527207850369372253619167846002699425612932080558103132799790435516495273276617119667777825756
|
[
[
9.20584466,
-0.02875508,
-0.04438477
],
[
-0.03559482,
9.1775529,
-0.07918485
],
[
0.11108475,
0.11036126,
9.18265196
]
] |
[
[
6.9514081,
2.34978887,
6.81598168
],
[
2.44488162,
6.97838963,
6.82485325
],
[
6.90721144,
6.88262958,
2.19794242
],
[
6.89417289,
6.93811103,
6.77526536
],
[
2.28468699,
6.92181249,
2.18646299
],
[
6.95429573,
2.30083219,
2.27606096
],
[
2.43148239,
2.33884737,
6.86346145
],
[
2.2688535,
2.27429689,
2.26278872
],
[
6.91949101,
4.24461381,
4.54749058
],
[
2.25876098,
8.79663103,
-0.07099173
],
[
6.89147521,
4.90501586,
-0.10002219
],
[
4.62641707,
6.97308518,
4.19694246
],
[
0.1372324,
2.38274803,
8.85889104
],
[
0.06279187,
7.00453439,
4.81942872
],
[
4.36866419,
4.63404162,
6.82245618
],
[
8.9333236,
0.01809432,
2.24948834
],
[
4.99253518,
0.06205526,
6.82737484
],
[
2.40433693,
4.91710541,
4.49598545
],
[
6.88999917,
0.28000634,
-0.03926927
],
[
2.29996339,
4.20099027,
-0.05751967
],
[
4.66089565,
2.32439987,
4.91890352
],
[
0.00086991,
6.84028414,
0.28460542
],
[
0.02792057,
2.34336896,
4.21546041
],
[
4.91436071,
4.5771309,
2.23357281
],
[
0.44617879,
0.14307652,
6.8981185
],
[
4.22652689,
0.03577983,
2.30892291
],
[
2.3678526,
0.46740018,
4.58165666
],
[
4.5655257,
2.25204788,
0.27086753
],
[
0.36170967,
4.57436615,
2.20323048
],
[
6.88253395,
8.9521078,
4.48333962
],
[
4.66899884,
6.94682859,
8.73803024
],
[
8.97319565,
4.62838693,
6.81600851
],
[
5.71004816,
3.59400408,
6.01619479
],
[
3.61881692,
8.28469124,
7.690393
],
[
8.18284946,
5.50265139,
1.31429201
],
[
5.73365366,
5.62220313,
7.62884489
],
[
6.08323196,
5.71577375,
3.6131837
],
[
7.80074489,
3.53942697,
8.19713894
],
[
1.57254393,
8.35517388,
5.63226452
],
[
7.64421827,
5.6923386,
5.52738113
],
[
3.76138371,
6.06134689,
5.5757923
],
[
8.09547982,
7.90923852,
3.3745861
],
[
5.60475435,
1.5367379,
8.01134407
],
[
5.65017034,
7.81981673,
5.51282545
],
[
3.4701088,
5.75734683,
3.13836409
],
[
5.56604928,
1.12080146,
1.52371557
],
[
1.26589959,
3.54836554,
7.77788529
],
[
3.43132878,
3.4538056,
1.32332238
],
[
3.24295485,
3.58527516,
5.54786308
],
[
1.46149497,
5.61367464,
0.87705819
],
[
7.77704899,
1.1089852,
3.53249278
],
[
1.51261786,
3.56003286,
3.51984017
],
[
5.76405525,
3.05914413,
3.58393646
],
[
1.1191084,
1.60919484,
5.61005257
],
[
3.56346731,
7.66628543,
0.96170538
],
[
3.58467425,
1.54340422,
3.52786895
],
[
1.07615765,
8.16589522,
1.40376974
],
[
8.20153096,
3.59480413,
3.05368582
],
[
3.62769314,
1.08331438,
6.01292064
],
[
1.06704189,
1.05078004,
3.143257
],
[
1.58863705,
1.09172906,
8.14800361
],
[
3.08296538,
8.22234563,
3.48863207
],
[
6.09050352,
3.44879112,
0.87050853
],
[
3.1081454,
0.98272991,
1.02570965
],
[
8.29878313,
1.45422563,
1.08893771
],
[
3.70082023,
3.19509238,
8.06355901
],
[
1.04283982,
6.00427961,
3.29539709
],
[
1.00067699,
3.12029373,
1.04074852
],
[
8.34317456,
1.22806237,
7.596119
],
[
1.3332882,
5.62185813,
5.88022027
],
[
5.56903431,
8.22428593,
3.04499719
],
[
8.11855459,
8.33848137,
6.0093296
],
[
7.89038719,
8.02709874,
0.93223005
],
[
6.10037566,
1.09901574,
5.5863591
],
[
3.29467093,
5.67555341,
8.1280645
],
[
6.01473003,
8.09859337,
7.95530281
],
[
1.07469192,
7.79852868,
8.09801386
],
[
5.69727908,
6.10081587,
0.85213044
],
[
8.12994601,
3.07873153,
5.48889257
],
[
8.15559509,
6.23225832,
8.08785595
]
] |
[
true,
true,
true
] |
Al26Ga2In4O48
|
Al13GaIn2O24
|
A24B13C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.325,
0.025,
0.05,
0.6
] |
[
13,
31,
31,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
49,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4785426034714595245389853
|
4785426034714595245389853520367886928543693480695442720934344320919189013533517101750774985623075538239909255099236718079693622992015025113597375036330093
| 2025-04-16T15:18:28
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.2443
|
unknown
| 0.05712
| null | null | null | null | null |
CO_3654635076623367627281365
|
3654635076623367627281365870703764348589797666862356648845609044752267697541657720137877615810207563731589039608650345807757884221993091952497381869083830
|
8947002728127801506700390232796574982469293790731804311234153773989674855767901230235555685109301577195918232414623161534612378492714766619299937143906188
|
[
[
9.84526909,
-0.13913028,
-0.15103154
],
[
4.96974734,
2.79749522,
-0.06744889
],
[
-0.14562825,
-0.09704864,
13.88012879
]
] |
[
[
9.56395354,
-0.21807699,
13.62783348
],
[
6.45570576,
-0.08240285,
0.49669693
],
[
8.9687601,
1.34887823,
2.16673928
],
[
4.06924228,
1.31364759,
2.26679236
],
[
4.68438303,
-0.11970289,
5.04568446
],
[
1.57045605,
-0.01136694,
2.56184636
],
[
-0.15440722,
-0.06882673,
6.8900096
],
[
7.85919681,
-0.09382227,
4.2380924
],
[
2.30514844,
1.31875394,
6.83659347
],
[
7.22610009,
1.2794832,
6.80375354
],
[
8.02622777,
-0.19184198,
9.81768648
],
[
4.80633967,
-0.15453525,
8.65976847
],
[
3.14113442,
-0.13953913,
13.10696941
],
[
1.57185437,
-0.10851762,
9.34550288
],
[
5.61366916,
1.17431207,
11.47193596
],
[
10.54489681,
1.29297435,
11.39084551
],
[
3.18249082,
-0.07846666,
1.17874384
],
[
1.35164314,
-0.10618867,
12.54232355
],
[
5.69680723,
1.4683709,
1.13503411
],
[
10.57487756,
1.21512125,
1.08411073
],
[
8.19284271,
-0.05970185,
0.99617581
],
[
6.28572447,
-0.18234728,
12.59500745
],
[
9.01215242,
1.17088928,
12.46595359
],
[
4.08901476,
1.33231061,
12.56342321
],
[
6.46774486,
-0.09087501,
5.62681745
],
[
4.78312926,
-0.14257583,
3.31807475
],
[
8.80995953,
1.1735446,
5.68529157
],
[
3.93834846,
1.43184932,
5.71793306
],
[
1.44818526,
-0.12847345,
6.00545107
],
[
9.6534502,
-0.09364276,
3.19600345
],
[
12.31831758,
1.25000735,
3.20992619
],
[
7.43061927,
1.34275119,
3.2322982
],
[
-0.04846156,
-0.08788998,
10.36955288
],
[
8.05466502,
-0.15686436,
7.8420458
],
[
2.18110521,
1.32025461,
10.30196685
],
[
7.09805553,
1.24881362,
10.24506288
],
[
4.85089588,
-0.14952878,
10.39201324
],
[
3.05866889,
-0.17324177,
8.07859506
],
[
5.63193725,
1.32915925,
7.9505032
],
[
10.51764986,
1.11356191,
7.90484692
]
] |
[
true,
true,
true
] |
Al12Ga4O24
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
31,
13,
13,
31,
13,
13,
13,
13,
31,
13,
13,
13,
31,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4788377857385676555443225
|
4788377857385676555443225485231703292615363814508219030998756185116281405890953371691863027507647867459425285943654508547805336345103352740460900594643601
| 2025-04-16T21:38:17
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.3214
|
unknown
| 0.03628
| null | null | null | null | null |
CO_2454001194584057205181205
|
245400119458405720518120541646022009643467793898187549703339855574286647673036266545033783346272384671230776033145515400388831931470365515368285306047655
|
11422632778225162544509100669254115789415015564862155289227273919222349622168658172785612578102761506587752222757219652328731103422147479410517078302377324
|
[
[
9.053283,
0.022934,
0.000151
],
[
-0.021188,
9.050415,
0.012386
],
[
0.006013,
-0.020124,
9.053195
]
] |
[
[
6.795011,
2.265201,
6.781732
],
[
2.259519,
6.795375,
6.77819
],
[
6.79482,
6.787481,
2.28768
],
[
6.77969,
6.787886,
6.774258
],
[
2.23823,
6.796169,
2.282985
],
[
6.799073,
2.285524,
2.255038
],
[
2.269413,
2.246508,
6.795885
],
[
2.252746,
2.265655,
2.242454
],
[
6.790824,
4.183567,
4.528961
],
[
2.235359,
8.738018,
0.002578
],
[
6.779101,
4.8664,
-0.001791
],
[
4.532004,
6.789384,
4.196783
],
[
-0.009496,
2.255594,
8.713273
],
[
-0.01285,
6.782897,
4.876863
],
[
4.201588,
4.522418,
6.789681
],
[
8.702619,
0.02697,
2.258025
],
[
4.896069,
0.000686,
6.773271
],
[
2.259928,
4.861537,
4.519211
],
[
6.799759,
0.377171,
-0.019282
],
[
2.261365,
4.202831,
0.008838
],
[
4.54855,
2.254775,
4.851177
],
[
-0.01373,
6.79014,
0.33148
],
[
-0.015741,
2.240539,
4.168519
],
[
4.870234,
4.529911,
2.269504
],
[
0.330702,
-0.013548,
6.772543
],
[
4.201243,
0.021028,
2.265004
],
[
2.254702,
0.332399,
4.513328
],
[
4.538885,
2.293864,
0.336561
],
[
0.331408,
4.50525,
2.258901
],
[
6.789786,
8.711963,
4.537661
],
[
4.516318,
6.783447,
8.722246
],
[
8.695292,
4.536171,
6.784527
],
[
5.577456,
3.511332,
5.963271
],
[
3.473674,
8.093483,
7.599298
],
[
8.001509,
5.50749,
1.454013
],
[
5.570418,
5.494642,
7.600162
],
[
5.973799,
5.542144,
3.53033
],
[
7.599494,
3.489563,
8.040258
],
[
1.428041,
8.010763,
5.53043
],
[
7.598456,
5.556433,
5.5266
],
[
3.556955,
5.99001,
5.5829
],
[
8.039448,
7.618528,
3.51137
],
[
5.532481,
1.450433,
8.007433
],
[
5.536723,
7.604832,
5.561608
],
[
3.528616,
5.586092,
3.050552
],
[
5.589556,
1.055337,
1.411522
],
[
1.002563,
3.546228,
7.644808
],
[
3.499723,
3.530852,
1.461906
],
[
3.156168,
3.483624,
5.52617
],
[
1.479455,
5.529513,
1.05877
],
[
7.604695,
1.036172,
3.505058
],
[
1.406825,
3.459899,
3.496407
],
[
5.539114,
3.074259,
3.491074
],
[
0.970757,
1.390078,
5.524255
],
[
3.429192,
7.616634,
1.038501
],
[
3.471955,
1.49194,
3.502603
],
[
1.017899,
8.084464,
1.462946
],
[
8.014656,
3.521556,
3.078124
],
[
3.534596,
0.964473,
5.911679
],
[
1.020244,
1.002226,
3.061698
],
[
1.391347,
1.010002,
8.0704
],
[
3.053661,
8.004287,
3.569188
],
[
5.969031,
3.513427,
1.007318
],
[
3.075795,
1.0834,
0.94545
],
[
8.048438,
1.475058,
1.016644
],
[
3.563717,
3.129543,
8.052823
],
[
0.956979,
5.978975,
3.478236
],
[
1.004375,
3.082497,
1.023252
],
[
8.019124,
1.016632,
7.595208
],
[
0.992432,
5.561694,
6.003264
],
[
5.573693,
8.020768,
3.119443
],
[
8.01505,
8.045159,
5.973859
],
[
7.540028,
8.072013,
1.059688
],
[
5.994211,
1.028364,
5.522521
],
[
3.02723,
5.535625,
8.000401
],
[
6.012451,
8.050131,
8.00614
],
[
1.023073,
7.622719,
7.993843
],
[
5.558398,
5.965921,
1.063851
],
[
8.058566,
3.090469,
5.549866
],
[
8.003242,
5.948532,
7.994935
]
] |
[
true,
true,
true
] |
Al27Ga5O48
|
Al27Ga5O48
|
A48B27C5
|
[
"Al",
"Ga",
"O"
] |
[
0.3375,
0.0625,
0.6
] |
[
13,
13,
13,
13,
13,
13,
31,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
13,
13,
13,
31,
13,
13,
13,
31,
13,
13,
13,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4771690397491110220499220
|
4771690397491110220499220856609804081336526720857350677593021787424641551181373220819198621214255510098196311474910346625718341370174179848992815065679450
| 2025-04-16T16:42:03
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.1271
|
unknown
| 0.03536
| null | null | null | null | null |
CO_7442784607393021669136735
|
7442784607393021669136735436453423881401312385175768213089039535752625673818057519521289380588626573905356161027104577727872163611233506796929407875791121
|
7860217824338369684541273123335420131182675809518909288974333305904896013528287030076215596291923907940187102325673957129043664452410506374927024048336318
|
[
[
9.24786557,
-0.01203918,
-0.01399847
],
[
0.02144133,
9.25187372,
0.03465021
],
[
0.02527049,
-0.02006547,
9.25584975
]
] |
[
[
6.98594726,
2.29647872,
6.92460055
],
[
2.33659738,
6.93085071,
6.95652158
],
[
6.94207848,
6.93402313,
2.33210291
],
[
6.98719901,
6.89896144,
6.96048808
],
[
2.34373274,
6.9612149,
2.35130779
],
[
6.94630794,
2.28326651,
2.32468871
],
[
2.3169137,
2.30165362,
6.92036558
],
[
2.32100354,
2.29240224,
2.33935242
],
[
6.98377626,
4.25244474,
4.63226646
],
[
2.33931246,
8.91789554,
0.03279977
],
[
6.95861976,
4.95065114,
0.00264481
],
[
4.63723478,
6.94754123,
4.297822
],
[
0.02469994,
2.30535549,
8.90021032
],
[
0.03204422,
6.92956813,
5.01269916
],
[
4.31817941,
4.60346928,
6.95826736
],
[
8.92011512,
-0.01126099,
2.31486368
],
[
4.98548727,
-0.02013945,
6.93045926
],
[
2.32135287,
4.96005412,
4.65463658
],
[
6.92365375,
0.3329544,
0.00220339
],
[
2.31409518,
4.2771311,
0.00491203
],
[
4.641769,
2.28304175,
4.96590353
],
[
0.02330453,
6.92955578,
0.36594198
],
[
0.03383894,
2.30701094,
4.28858712
],
[
4.99147755,
4.61737053,
2.32868719
],
[
0.38174787,
0.00017372,
6.91681618
],
[
4.24954014,
-0.00289752,
2.32578414
],
[
2.32168847,
0.35760021,
4.61528495
],
[
4.62333079,
2.29502011,
0.3694053
],
[
0.36112342,
4.61557454,
2.3362935
],
[
6.9662451,
8.88927741,
4.64687206
],
[
4.66620096,
6.92339244,
8.94247678
],
[
8.92616367,
4.59426329,
6.93314696
],
[
5.73056447,
3.52993508,
6.13629773
],
[
3.60193956,
8.16996183,
7.78547449
],
[
8.19793054,
5.67227698,
1.52029853
],
[
5.73162557,
5.66697257,
7.76546075
],
[
6.16414783,
5.67973023,
3.57848266
],
[
7.78505008,
3.55959896,
8.13204398
],
[
1.57414447,
8.21839504,
5.68983875
],
[
7.78687276,
5.62498462,
5.74672041
],
[
3.57257035,
6.13058538,
5.71224571
],
[
8.1904457,
7.7214506,
3.58171045
],
[
5.71614486,
1.48121037,
8.19839914
],
[
5.73277168,
7.71707641,
5.71052767
],
[
3.57966812,
5.70152784,
3.14012251
],
[
5.64987179,
1.02801338,
1.55505808
],
[
1.05832767,
3.57434906,
7.71995709
],
[
3.56879631,
3.54821916,
1.53651268
],
[
3.15566927,
3.54666771,
5.70138403
],
[
1.53635026,
5.69396439,
1.09872111
],
[
7.80147966,
1.07279263,
3.60415835
],
[
1.49229569,
3.52278326,
3.61185724
],
[
5.7131595,
3.10047611,
3.56659366
],
[
1.10434906,
1.51120628,
5.62591334
],
[
3.62362937,
7.78746786,
1.13101994
],
[
3.56860176,
1.45151253,
3.56551739
],
[
1.08900656,
8.18634825,
1.53448249
],
[
8.23315736,
3.49367247,
3.13463287
],
[
3.54528083,
1.00858587,
6.08484846
],
[
1.07555359,
1.06245569,
3.17524799
],
[
1.54082165,
1.06462747,
8.17409014
],
[
3.11324164,
8.25354634,
3.57698534
],
[
6.15396388,
3.53583389,
1.06988272
],
[
3.12016185,
1.03538921,
1.11562581
],
[
8.17588627,
1.49203412,
1.05900172
],
[
3.57404479,
3.08364682,
8.19775795
],
[
1.08868025,
6.12929806,
3.59381961
],
[
1.07695864,
3.10916916,
1.07094078
],
[
8.21475671,
1.04454312,
7.72581771
],
[
1.06004704,
5.66926468,
6.18849401
],
[
5.66097294,
8.20505255,
3.12313771
],
[
8.2312603,
8.15143037,
6.15883704
],
[
7.76013524,
8.17144717,
1.0923198
],
[
6.15310342,
1.0474489,
5.69506976
],
[
3.15538847,
5.67595757,
8.20964614
],
[
6.18759252,
8.15235902,
8.20661221
],
[
1.11256799,
7.74115524,
8.2124078
],
[
5.708572,
6.1168872,
1.08204089
],
[
8.29251942,
3.10409507,
5.67623198
],
[
8.27071561,
6.0591403,
8.17731235
]
] |
[
true,
true,
true
] |
Al12Ga20O48
|
Al3Ga5O12
|
A12B5C3
|
[
"Al",
"Ga",
"O"
] |
[
0.15,
0.25,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
13,
31,
31,
13,
13,
31,
31,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4772584792968458383240783
|
4772584792968458383240783006581344272770636856379496706802016548205051002349093219517367259135077966876017291704341825481460387515890072778456499471847179
| 2025-04-16T21:12:08
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9497
|
unknown
| 0.04412
| null | null | null | null | null |
CO_7308795487677675417809692
|
7308795487677675417809692433484148496844770068018600972694888423837085120249794859909623552181326544869245037424139623764902102874330275858218423348838778
|
1224657425906934256035788478044577062533988669866911996548331907504291558127415993286027771986077991876978558701946344023285865474198658798399669810654624
|
[
[
9.48479164,
0.01299819,
-0.04699207
],
[
0.02703312,
9.48449722,
-0.0149185
],
[
0.00887085,
-0.01163544,
9.48568907
]
] |
[
[
7.12749976,
2.36411855,
7.06692077
],
[
2.39843761,
7.09970835,
7.08305803
],
[
7.13638849,
7.1121803,
2.31664882
],
[
7.14084936,
7.1062939,
7.05940013
],
[
2.39408482,
7.10571624,
2.34019954
],
[
7.12291116,
2.36970088,
2.32436683
],
[
2.38531668,
2.35744596,
7.09064737
],
[
2.38053767,
2.36334785,
2.34763946
],
[
7.15795032,
4.44804536,
4.66184409
],
[
2.40094017,
9.11688846,
-0.0276027
],
[
7.14607893,
5.10533115,
-0.03431261
],
[
4.75701333,
7.08979434,
4.34383748
],
[
-0.0054307,
2.36339189,
9.23299751
],
[
0.02046473,
7.10259272,
5.07549309
],
[
4.46619826,
4.77336357,
7.02109445
],
[
9.12928832,
-0.01143856,
2.34740833
],
[
5.0516173,
-0.0695518,
7.04514158
],
[
2.38746898,
5.09438462,
4.70800784
],
[
7.08827042,
0.29186528,
-0.01367211
],
[
2.40038404,
4.50420705,
-0.03654204
],
[
4.77539748,
2.35187543,
4.94795859
],
[
0.03120149,
7.1215276,
0.33640926
],
[
-0.02489693,
2.33275629,
4.42669214
],
[
5.11660527,
4.75107885,
2.30086726
],
[
0.30403257,
-0.05809178,
7.15973419
],
[
4.4502978,
-0.0316808,
2.30284956
],
[
2.36064118,
0.22258254,
4.7320588
],
[
4.78654195,
2.39417843,
0.26875944
],
[
0.31082662,
4.75873779,
2.39256097
],
[
7.12698106,
9.11910242,
4.66770387
],
[
4.77647426,
7.09711623,
9.09044914
],
[
9.20342626,
4.79764197,
7.08884313
],
[
5.85390854,
3.77450088,
6.05719099
],
[
3.66937156,
8.4155916,
7.94439127
],
[
8.41899603,
5.82569981,
1.45391274
],
[
5.87871223,
5.77807206,
7.93033802
],
[
6.2664923,
5.83322668,
3.61404744
],
[
8.09653673,
3.69495361,
8.46382924
],
[
1.50972838,
8.3315803,
5.78666127
],
[
8.02343232,
5.86552411,
5.74714959
],
[
3.70615051,
6.23879414,
5.7874973
],
[
8.44075312,
7.98390661,
3.60590747
],
[
5.71010187,
1.3741905,
8.37018852
],
[
5.82483243,
7.94910541,
5.76528971
],
[
3.67656253,
5.77112276,
3.20103555
],
[
5.88121514,
1.04666435,
1.4552553
],
[
1.12048991,
3.78679865,
8.06947467
],
[
3.69972626,
3.77499082,
1.36017918
],
[
3.34938715,
3.65821982,
5.63450768
],
[
1.51791139,
5.87462661,
1.04235597
],
[
7.97274296,
1.09250628,
3.66949107
],
[
1.40096785,
3.67897917,
3.77196403
],
[
5.7886875,
3.2461432,
3.53574285
],
[
0.92641249,
1.36222957,
5.84627969
],
[
3.71330001,
7.96437404,
1.04720603
],
[
3.78381815,
1.36467527,
3.61012235
],
[
1.11151878,
8.44012042,
1.47937371
],
[
8.36453133,
3.6931676,
3.19337782
],
[
3.64978427,
0.92790453,
6.11175255
],
[
1.06121974,
0.95188512,
3.33500196
],
[
1.42090097,
1.05665244,
8.54647495
],
[
3.27014343,
8.33670888,
3.63811002
],
[
6.27309809,
3.64724484,
0.97880398
],
[
3.36021143,
1.04781839,
0.92344493
],
[
8.45691276,
1.49355037,
1.11231452
],
[
3.84440051,
3.35265807,
8.33440492
],
[
1.07479072,
6.24688035,
3.63323611
],
[
0.97708222,
3.36208789,
1.08549292
],
[
8.40138618,
0.9537663,
8.07644412
],
[
1.12790629,
5.78377491,
6.22170207
],
[
5.85391142,
8.39859486,
3.17942446
],
[
8.40309037,
8.43472109,
6.18844057
],
[
8.00643279,
8.39109966,
1.01917811
],
[
6.15831847,
1.03324427,
5.67015976
],
[
3.28721964,
5.86778357,
8.37949569
],
[
6.25861688,
8.34709492,
8.37162314
],
[
1.09100058,
7.96064034,
8.37859901
],
[
5.83231643,
6.24043826,
1.02726926
],
[
8.54543088,
3.35382618,
5.76413152
],
[
8.456965,
6.26348785,
8.35355417
]
] |
[
true,
true,
true
] |
Ga29In3O48
|
Ga29In3O48
|
A48B29C3
|
[
"Ga",
"In",
"O"
] |
[
0.3625,
0.0375,
0.6
] |
[
49,
31,
31,
31,
31,
31,
49,
49,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4769496089269599765670111
|
4769496089269599765670111790503845782120977031831185211848923580922259624554232640800116322951185992106353640089796953421703530809842756211569409071848286
| 2025-04-16T20:19:31
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9689
|
unknown
| 0.02472
| null | null | null | null | null |
CO_2619507659159974424558656
|
2619507659159974424558656910566962184653920674061139977839929933663041473894816493907696442603830100448938883547138291089490262971661453699159039829265791
|
11131542656309892380551107033170553880569817535176867953235293636347989937469180426670189527265503303391003780304285708572216155258203673496407520948226654
|
[
[
10.15049364,
-0.00912505,
0.00414794
],
[
-0.00217868,
10.15296089,
0.01536709
],
[
0.00217676,
0.0148252,
10.16554972
]
] |
[
[
7.61924869,
2.54009146,
7.63869467
],
[
2.54298237,
7.62598955,
7.63183689
],
[
7.59040344,
7.62364766,
2.54117326
],
[
7.61533353,
7.6201205,
7.63007366
],
[
2.55880468,
7.64427489,
2.53362377
],
[
7.57147496,
2.50765948,
2.57060536
],
[
2.54055006,
2.54859242,
7.62943348
],
[
2.55664113,
2.50817421,
2.55428251
],
[
7.62266601,
4.73348287,
5.11730448
],
[
2.55205069,
9.80276894,
0.00205273
],
[
7.60501672,
5.40880071,
0.04108377
],
[
5.09050698,
7.66504659,
4.70560367
],
[
-0.03753909,
2.53628758,
9.82163061
],
[
0.02729971,
7.62634424,
5.43819178
],
[
4.72721671,
5.11293928,
7.64012328
],
[
9.7901177,
-0.03470118,
2.53901546
],
[
5.43573955,
0.03628664,
7.62514602
],
[
2.54651049,
5.44707343,
5.11724209
],
[
7.56737662,
0.33820329,
0.0042899
],
[
2.5309629,
4.70948086,
0.03758162
],
[
5.11040732,
2.53468693,
5.43831052
],
[
-0.02839575,
7.6023203,
0.35970956
],
[
0.03235381,
2.54284637,
4.73420976
],
[
5.42413828,
5.10501694,
2.55635676
],
[
0.36176716,
-0.0174938,
7.61753052
],
[
4.70909163,
0.02426722,
2.53514973
],
[
2.57051471,
0.36058882,
5.03596191
],
[
5.02272332,
2.50305905,
0.39795798
],
[
0.3626767,
5.04681038,
2.55314077
],
[
7.5862863,
9.80414596,
5.05310121
],
[
5.05151103,
7.64341278,
9.83718698
],
[
9.79863295,
5.04979162,
7.63915777
],
[
6.32877124,
3.90802656,
6.76317378
],
[
3.82996082,
8.99386397,
8.5214494
],
[
8.90574794,
6.23227382,
1.67162983
],
[
6.25089226,
6.21966398,
8.63261456
],
[
6.73737617,
6.35628014,
3.91219746
],
[
8.48124228,
3.82717165,
9.00429727
],
[
1.68444505,
8.91314365,
6.2490138
],
[
8.60515899,
6.2561558,
6.22522645
],
[
3.90841138,
6.76549394,
6.33120166
],
[
8.93960027,
8.48638084,
3.84037226
],
[
6.23796857,
1.66292609,
8.95398715
],
[
6.20253593,
8.61314789,
6.26179672
],
[
3.89952588,
6.2307802,
3.53340959
],
[
6.14549194,
1.05450082,
1.62972881
],
[
1.17290741,
3.95032647,
8.6247999
],
[
3.82003896,
3.89054231,
1.68901817
],
[
3.53753166,
3.91113604,
6.22156851
],
[
1.56724546,
6.25610948,
1.14568647
],
[
8.60462687,
1.1720248,
3.95812944
],
[
1.68550984,
3.82690366,
3.91771235
],
[
6.20505617,
3.55224332,
3.9255551
],
[
1.14828878,
1.55206094,
6.25710907
],
[
4.02632951,
8.69456006,
1.23267743
],
[
3.99397877,
1.59076804,
3.79661633
],
[
1.16676185,
9.02117968,
1.55075083
],
[
8.97301998,
3.93376352,
3.54164083
],
[
3.90448427,
1.14020641,
6.63495447
],
[
1.25010265,
1.17502717,
3.42147566
],
[
1.55742565,
1.18576556,
9.04564974
],
[
3.56503355,
9.05946458,
3.85742328
],
[
6.61105098,
3.87022773,
1.15276325
],
[
3.42870469,
1.18611696,
1.26130353
],
[
8.97013643,
1.53629919,
1.19161253
],
[
3.94435941,
3.52505244,
9.01073801
],
[
1.13820856,
6.64607761,
3.90718143
],
[
1.16647183,
3.39422932,
1.25609215
],
[
8.90235511,
1.16535011,
8.51635781
],
[
1.24991464,
6.25896348,
6.75687958
],
[
6.23464427,
9.06190996,
3.38619701
],
[
8.98084638,
9.02767475,
6.63244444
],
[
8.47329361,
8.89042681,
1.18850808
],
[
6.75092903,
1.25573109,
6.27688553
],
[
3.41708369,
6.33691027,
9.00805227
],
[
6.62998769,
8.97975515,
9.03651888
],
[
1.18107202,
8.49903718,
8.92458391
],
[
6.24285084,
6.72584979,
1.25735055
],
[
8.98742999,
3.41304746,
6.34387875
],
[
9.01880444,
6.62455271,
8.9974836
]
] |
[
true,
true,
true
] |
Ga5In27O48
|
Ga5In27O48
|
A48B27C5
|
[
"Ga",
"In",
"O"
] |
[
0.0625,
0.3375,
0.6
] |
[
31,
31,
31,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4758163049949524523295134
|
4758163049949524523295134843312704104576438853474002125023812645720628903391381838520917142731430974954786458503485842946873608099537000919351070935030205
| 2025-04-16T16:03:23
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3635
|
unknown
| 0.13464
| null | null | null | null | null |
CO_5944936899280485793683558
|
5944936899280485793683558382270264634928768611861517842059384876112063689278127256390253882740528027110555274381460883329764490146580850139886561393865040
|
888979955003617986455393898527321553148098334899296846701322324879757327785446355785765519812429852854420220788516812528110323365583028472675775686606155
|
[
[
10.30295179,
-0.0096342,
-0.15146911
],
[
5.11338143,
3.03323866,
-0.05831517
],
[
-0.20679817,
-0.03307283,
14.59302846
]
] |
[
[
8.3499758,
-0.0052377,
13.89531498
],
[
6.77769449,
0.0384729,
2.17019545
],
[
4.92886416,
0.12722162,
0.11345041
],
[
9.37214067,
1.59793304,
2.18104123
],
[
4.2160699,
1.53210861,
2.29439074
],
[
5.0728513,
0.02545543,
5.43063497
],
[
1.74753231,
0.00292093,
4.11077253
],
[
8.64590933,
0.03593736,
4.65861684
],
[
2.55977705,
1.51177474,
7.27911932
],
[
7.77567666,
1.43027186,
7.13255676
],
[
8.29218598,
-0.12576144,
10.22327072
],
[
5.03256576,
-0.10250618,
9.12514863
],
[
3.17948274,
-0.1291869,
12.11220878
],
[
1.30843456,
-0.18881399,
9.55096571
],
[
5.7881297,
1.43016048,
12.18376893
],
[
10.95828059,
1.39857413,
12.18843213
],
[
3.48643594,
0.05838535,
1.36120791
],
[
1.60760611,
-0.25886689,
13.05006135
],
[
5.76919808,
1.43681943,
1.26489711
],
[
10.88776238,
1.75172834,
1.09548956
],
[
8.58917503,
0.02600827,
1.09457348
],
[
6.61668915,
0.06962019,
13.27978605
],
[
9.10211436,
1.57402462,
13.24687546
],
[
4.07410814,
1.39468727,
13.27854283
],
[
7.08170137,
0.04792823,
5.84717954
],
[
5.05490571,
0.01952554,
3.35442686
],
[
9.25440967,
1.32654757,
5.8527437
],
[
4.07039494,
1.71692193,
5.79402173
],
[
1.80824955,
-0.153227,
6.19015402
],
[
10.0476801,
0.04776572,
3.3084855
],
[
12.95975036,
1.77304816,
3.28033805
],
[
7.85527078,
1.31096067,
3.36080855
],
[
-0.22713853,
-0.24896412,
11.09925043
],
[
8.49232288,
0.05419128,
8.4097277
],
[
2.41515883,
1.26788548,
11.00598655
],
[
7.44189111,
1.43170492,
10.97846664
],
[
4.8804967,
-0.00272117,
11.05508795
],
[
3.33245523,
-0.16887734,
8.5018953
],
[
5.91558947,
1.21946837,
8.35749899
],
[
11.10853071,
1.57814379,
8.5115462
]
] |
[
true,
true,
true
] |
Al7Ga4In5O24
|
Al7Ga4In5O24
|
A24B7C5D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1,
0.125,
0.6
] |
[
13,
31,
31,
13,
13,
49,
49,
13,
49,
31,
31,
13,
13,
49,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4758924356805447784528919
|
4758924356805447784528919345094478736789054945425508552064636123647409192269616028258597273619059110341766273664209753166160043603218826689935222902481180
| 2025-04-16T19:49:49
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.2581
|
unknown
| 0.12464
| null | null | null | null | null |
CO_7854618610667587412891426
|
7854618610667587412891426713187835924813175400444008077644403549065497437641214389553015351967579698340812778335929517014753862361775551325079717132615880
|
1493474299178649206159784727832926880929596226534776099264283899261563580360999417341028526000231710255389111060499509997114421710553107611995968735349680
|
[
[
5.70444178,
0.07044105,
-0.2852964
],
[
-2.9101856,
4.90006039,
-0.0385123
],
[
-0.4954927,
0.29131099,
14.84335744
]
] |
[
[
4.04410958,
1.51868062,
1.81854121
],
[
1.86570522,
3.42143697,
2.45539902
],
[
1.11397437,
0.28625353,
2.3202396
],
[
1.39085317,
4.51504105,
11.718129
],
[
-1.43981656,
4.47843335,
12.17206243
],
[
-0.00009259,
2.0386145,
12.20797777
],
[
-0.75872813,
-0.73844569,
-0.00809483
],
[
-0.34775694,
0.09002691,
5.51879859
],
[
-0.16763484,
0.23420253,
9.20860779
],
[
-0.47450656,
3.38260144,
4.5274908
],
[
2.81057794,
2.02936703,
11.7983412
],
[
2.59790796,
0.23170649,
7.33354981
],
[
-1.74810419,
2.60049096,
7.43443555
],
[
1.17524879,
2.65312199,
7.29929648
],
[
-0.21572345,
3.5294546,
9.78584495
],
[
2.44003554,
1.71113227,
4.75160459
],
[
-2.21462724,
3.55729411,
1.6597479
],
[
-0.054214,
0.99863217,
0.98363512
],
[
0.7081153,
4.22480948,
1.36441943
],
[
1.49294747,
1.26042984,
12.85271664
],
[
4.28571889,
1.21962581,
12.70364209
],
[
2.79674114,
3.75157233,
12.74151574
],
[
0.09659339,
3.74069748,
13.01262249
],
[
2.03478479,
1.71583361,
1.90706215
],
[
3.88018936,
0.98214298,
6.04860451
],
[
2.53311786,
3.41078637,
6.07017702
],
[
1.13801717,
1.02251059,
6.19148534
],
[
1.09010392,
4.28772057,
8.35215428
],
[
-1.58732108,
4.24776306,
8.50102154
],
[
-0.23841081,
1.95905707,
8.51078542
],
[
-0.3358918,
0.02008152,
3.7335803
],
[
-0.06400407,
0.30448868,
10.94714336
],
[
-0.35472944,
3.42728089,
6.38041346
],
[
2.61762423,
1.8768318,
8.09649141
],
[
1.06610554,
2.73548006,
4.00973225
],
[
2.25195006,
0.09324954,
3.91385095
],
[
3.85164828,
2.45394818,
3.85948356
],
[
-1.41180383,
2.84868565,
11.08619215
],
[
1.21395295,
2.85917205,
10.82083143
],
[
-0.13906283,
5.11797553,
10.7909633
]
] |
[
true,
true,
true
] |
Al14In2O24
|
Al7InO12
|
A12B7C
|
[
"Al",
"In",
"O"
] |
[
0.35,
0.05,
0.6
] |
[
49,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4766504953743802204467976
|
476650495374380220446797612641266546434150022321451348241697366921731650479684295299847740555882956118005269325144057799968724814984866941037090272616574
| 2025-04-16T17:08:55
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6976
|
unknown
| 0.09608
| null | null | null | null | null |
CO_1040318922416697116020673
|
10403189224166971160206734913115619644789493475047126056331743146014155427427070811317848651838507036122322802578336583671941388815906159310011125271348448
|
10976868626887408349137675152365295653641137338759292054050165326568202132871003500655942905896794173989631392352966072654099420695803406381055028979111555
|
[
[
10.54679396,
0.01289452,
0.09851674
],
[
-0.03377393,
9.0090428,
-0.05030247
],
[
0.14179417,
0.06187068,
9.68082006
]
] |
[
[
1.5472487,
7.86168553,
6.81261477
],
[
7.13579484,
7.60369039,
6.76445484
],
[
3.64662513,
1.35396855,
1.96148643
],
[
8.78462943,
1.32688819,
1.83591706
],
[
0.96855314,
3.24205919,
1.77679252
],
[
6.26483106,
3.18353503,
1.8396348
],
[
4.44609727,
5.81177761,
6.80031814
],
[
9.55184315,
5.82078199,
6.85860872
],
[
0.92966121,
6.02937814,
0.08743811
],
[
6.251298,
5.97658663,
-0.00106043
],
[
4.44769881,
3.08391812,
4.90853612
],
[
9.61771134,
3.1206695,
4.90772632
],
[
1.77835905,
1.52674956,
4.91005841
],
[
6.99181203,
1.4127904,
4.93075399
],
[
3.68155471,
7.61093396,
9.83668888
],
[
8.9921009,
7.58639546,
9.71308855
],
[
1.05639638,
0.29975979,
9.72802888
],
[
6.25140199,
0.26933588,
9.69890285
],
[
4.35330946,
8.66618662,
4.77471282
],
[
9.74925591,
8.70466452,
4.64580587
],
[
1.70982472,
4.8924245,
4.79141772
],
[
7.05439338,
4.949149,
4.7514881
],
[
3.64513026,
4.33958108,
9.62085386
],
[
9.07924108,
4.26826842,
9.58027761
],
[
3.797972,
1.47621309,
7.71735867
],
[
8.94597783,
1.37805293,
7.66775621
],
[
1.78314225,
7.53106271,
2.69864718
],
[
6.93335267,
7.64174658,
2.6091786
],
[
4.45117408,
5.77693647,
2.90599308
],
[
9.50959586,
6.00428193,
2.63159139
],
[
1.16142478,
3.2913539,
7.64925421
],
[
6.44903538,
3.1833714,
7.64438179
],
[
4.36923227,
6.0758832,
8.87020639
],
[
9.79266199,
6.00634075,
8.72684679
],
[
1.00896846,
3.00918575,
3.85033102
],
[
6.23703154,
3.2701376,
3.93023296
],
[
3.49028475,
1.58117088,
3.84430507
],
[
8.76222657,
1.46134799,
3.71542167
],
[
1.99435064,
7.53725005,
8.8047574
],
[
7.32278671,
7.67042907,
8.56667073
],
[
2.774984,
0.32684751,
6.08377716
],
[
8.0582483,
-0.02555861,
6.1473632
],
[
2.65641652,
8.85244687,
1.32051533
],
[
7.7568843,
8.92946097,
1.05411175
],
[
4.97000636,
4.73812877,
1.35106544
],
[
10.3271581,
4.81777095,
1.27211181
],
[
0.14519939,
4.3849936,
6.29043487
],
[
5.73972675,
4.36288537,
6.11441209
],
[
-0.08236315,
7.35473898,
1.0161203
],
[
5.42032722,
7.60946495,
1.13930552
],
[
5.16780668,
1.71130184,
6.04213424
],
[
10.61179281,
1.44061973,
5.95439323
],
[
2.44430602,
3.00523252,
6.10748433
],
[
7.89320864,
2.86517825,
6.32241618
],
[
2.50281681,
6.24518534,
1.19724257
],
[
8.04773085,
6.22765961,
1.2120264
],
[
5.4430714,
7.57406482,
6.27291275
],
[
10.35586454,
7.28923838,
6.10177505
],
[
0.03659613,
1.43475426,
1.46554396
],
[
5.36578105,
1.41882189,
1.27599379
],
[
2.90694919,
2.92534605,
1.21129684
],
[
8.20532666,
3.00807679,
1.26399836
],
[
2.58771931,
6.19793111,
6.14798107
],
[
7.81524516,
6.03186943,
6.17054289
],
[
1.85471894,
1.76234432,
8.42853934
],
[
6.91999952,
1.56462375,
8.50187415
],
[
3.48000028,
7.23635388,
3.52017034
],
[
8.68463826,
7.46847945,
3.35975603
],
[
0.64876146,
6.11885071,
3.38139182
],
[
6.18169524,
6.07702081,
3.60329585
],
[
4.70669973,
3.32393529,
8.38297124
],
[
10.04520564,
3.02150636,
8.55203688
],
[
4.59091637,
-0.08016491,
8.90285594
],
[
9.86453486,
-0.16569988,
8.71676039
],
[
1.17585548,
8.99448248,
3.82418948
],
[
6.08072908,
8.99747002,
3.63560773
],
[
3.64041728,
4.48551173,
3.98719147
],
[
8.68321523,
4.73147813,
3.87459112
],
[
1.85100152,
4.59049686,
8.84884616
],
[
7.31731904,
4.39393979,
8.73944954
]
] |
[
true,
true,
true
] |
Al10Ga9In13O48
|
Al10Ga9In13O48
|
A48B13C10D9
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.125,
0.1125,
0.1625,
0.6
] |
[
49,
13,
31,
31,
49,
49,
49,
31,
13,
49,
31,
49,
13,
49,
13,
13,
49,
13,
49,
49,
49,
13,
31,
31,
49,
49,
31,
31,
31,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4775394343758394654904609
|
4775394343758394654904609781942993206526963649080695943995230568787986532741694175176470717464899079491072909111865611181293784936208106490242043105160026
| 2025-04-16T16:48:31
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.2655
|
unknown
| 0.09312
| null | null | null | null | null |
CO_4630296452217984283599589
|
4630296452217984283599589797442069293949201822664136975435573554311792362240230676920110366008042739406638646677859696648593364630183450942000828974506440
|
4691825378628164102491118239867194665284154011415736119629583217275734162901722918908972948361958086994315298664444361811615375725518994923501209302560490
|
[
[
9.51570165,
0.04164655,
-0.0359705
],
[
-0.03678177,
9.47124919,
0.06383574
],
[
0.06377318,
0.0817684,
9.47857951
]
] |
[
[
7.1441538,
2.40535982,
7.0680324
],
[
2.44052297,
7.24273076,
7.04554245
],
[
7.17336117,
7.12443473,
2.41677014
],
[
7.16677501,
7.21093071,
7.14780789
],
[
2.29039318,
7.1084962,
2.5032448
],
[
7.20476676,
2.44502771,
2.31136315
],
[
2.46009631,
2.41749952,
7.11316727
],
[
2.31887446,
2.49349138,
2.46702063
],
[
7.16260984,
4.43915294,
4.80526276
],
[
2.29967749,
9.15820219,
0.06333796
],
[
7.10184477,
5.08450409,
-0.03278595
],
[
4.82642546,
7.17755724,
4.52007902
],
[
0.03481994,
2.50805981,
9.2274741
],
[
-0.03171961,
7.10010151,
5.0421522
],
[
4.5927791,
4.83051333,
7.10251036
],
[
9.20390177,
0.04751211,
2.36038696
],
[
5.22368153,
0.11171769,
7.05374676
],
[
2.39313825,
5.0670465,
4.73996961
],
[
7.17292762,
0.34580235,
-0.1433928
],
[
2.40839365,
4.44965512,
0.09748622
],
[
4.78349892,
2.42563863,
5.06979195
],
[
-0.10496472,
7.07099561,
0.42736261
],
[
-0.01188181,
2.42251855,
4.46309065
],
[
5.0342432,
4.8191642,
2.41828068
],
[
0.21952363,
0.06162456,
7.07042892
],
[
4.43925635,
0.07217581,
2.36578948
],
[
2.34662874,
0.43485718,
4.69070525
],
[
4.82388974,
2.34447478,
0.20737899
],
[
0.30765051,
4.79138129,
2.47207372
],
[
7.16376157,
9.16660029,
4.83557456
],
[
4.85972714,
7.23912363,
9.16622599
],
[
9.1836977,
4.80945661,
7.08154749
],
[
5.96388399,
3.79244961,
6.29835766
],
[
3.80486217,
8.58605732,
8.04351857
],
[
8.41380024,
5.79541671,
1.55826483
],
[
5.95724504,
5.86220566,
7.94761696
],
[
6.27499983,
5.88996357,
3.81255309
],
[
8.04303089,
3.59911369,
8.49601709
],
[
1.32950635,
8.50340092,
5.65972815
],
[
8.05315165,
5.91589888,
5.66547736
],
[
3.92581938,
6.18712919,
5.87202412
],
[
8.37582452,
7.97418553,
3.76337466
],
[
5.87230244,
1.6157239,
8.2911856
],
[
5.889016,
8.09595347,
5.88067618
],
[
3.48614959,
5.87268226,
3.41410646
],
[
5.93443519,
1.0357438,
1.22400364
],
[
1.1117684,
3.71211671,
8.15833147
],
[
3.5640252,
3.59614796,
1.64251578
],
[
3.40348585,
3.8016777,
5.74730139
],
[
1.32310541,
5.86539194,
1.15319429
],
[
8.13567518,
1.14697039,
3.87546809
],
[
1.51745709,
3.73153512,
3.75151194
],
[
5.92376614,
3.31374775,
3.7931428
],
[
1.03012005,
1.5343731,
5.72757636
],
[
3.67929033,
7.85324193,
1.19293807
],
[
3.60619601,
1.67582132,
3.67593448
],
[
1.04620564,
8.26290649,
1.5687917
],
[
8.51994335,
3.83538547,
3.37973109
],
[
3.69465141,
0.97763245,
6.08798811
],
[
1.21762187,
1.19018872,
3.26088995
],
[
1.24916733,
1.21653701,
8.4647997
],
[
3.18713254,
8.45365707,
3.86369125
],
[
6.09055651,
3.65948706,
0.86709227
],
[
3.30476442,
1.31420916,
0.93597407
],
[
8.45808067,
1.47018118,
0.85775077
],
[
3.99420478,
3.40965542,
8.36773322
],
[
0.90984963,
6.23063454,
3.66691409
],
[
0.87226723,
3.20753461,
1.28251124
],
[
8.28827038,
1.08967679,
7.84407362
],
[
1.21153145,
5.78777035,
6.04930591
],
[
5.96303879,
8.49402227,
3.39432003
],
[
8.39957708,
8.4358389,
6.1962298
],
[
7.99202331,
8.35808761,
0.94958812
],
[
6.32292388,
1.15807473,
5.7477047
],
[
3.50367607,
5.95018565,
8.4285877
],
[
6.33062924,
8.51424547,
8.45899126
],
[
0.88895602,
8.02491285,
8.4229902
],
[
5.89827104,
6.33435092,
1.07243902
],
[
8.36884954,
3.19473949,
5.77844125
],
[
8.45934033,
6.35758962,
8.48945175
]
] |
[
true,
true,
true
] |
Al14Ga9In9O48
|
Al14Ga9In9O48
|
A48B14C9D9
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1125,
0.1125,
0.6
] |
[
13,
49,
31,
31,
31,
49,
49,
13,
13,
49,
31,
31,
13,
13,
13,
49,
31,
13,
13,
49,
31,
13,
13,
49,
31,
49,
13,
13,
13,
13,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4776539116767075478332683
|
4776539116767075478332683560932499754122864596785937214569441144089650984361563148698106377519781058048091313783379507907312042782379465769442046479780643
| 2025-04-16T18:34:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.3492
|
unknown
| 0.04492
| null | null | null | null | null |
CO_1183362004003542331272346
|
11833620040035423312723462163707278573010659167751493259665425293679625382065236808972835045362838230936912118001237982609586229173548044597938148920426830
|
9995826192838434261475081037476545008309262252674454977446358117005778937020832523265337257207690840203443672770905802285707516202563832453474451544508814
|
[
[
5.0828133,
0.02428267,
0.00218161
],
[
-2.56214568,
4.38959868,
-0.00915325
],
[
-0.00657046,
0.02552035,
13.69424469
]
] |
[
[
-0.00117995,
0.00388453,
2.05091092
],
[
-0.00397874,
0.01626988,
8.81418119
],
[
-0.00555777,
0.02199336,
11.79531691
],
[
-0.00250065,
0.00910466,
4.87116506
],
[
2.53132538,
1.49140145,
6.49800375
],
[
2.52815273,
1.5044874,
13.46820007
],
[
2.53298036,
1.48433574,
2.59121264
],
[
2.53008278,
1.49671574,
9.34655888
],
[
-0.01878492,
2.95504692,
11.04410755
],
[
-0.0157811,
2.94231723,
4.20197318
],
[
-0.01718698,
2.94778096,
7.09191342
],
[
-0.01417958,
2.93527701,
0.38761101
],
[
3.56947028,
0.01350218,
3.39186432
],
[
0.73926315,
1.3239455,
3.38808433
],
[
-1.79340499,
3.095473,
3.38376281
],
[
1.90394835,
3.08809928,
10.22820184
],
[
-0.86340043,
1.22146392,
10.23031659
],
[
1.46592754,
0.16151425,
10.23333134
],
[
0.98023912,
1.49522305,
7.93456029
],
[
3.30709704,
2.83645238,
7.933045
],
[
3.3050023,
0.15080669,
7.93805546
],
[
1.70988048,
0.13668088,
1.2056636
],
[
1.78092126,
2.86762248,
1.20052036
],
[
4.11045082,
1.44075509,
1.20423342
],
[
-1.5962695,
2.95800652,
12.64191903
],
[
0.76846508,
4.32333877,
12.64039087
],
[
0.76830571,
1.59283958,
12.64543745
],
[
-0.7866532,
1.61222493,
5.65860522
],
[
-0.78580627,
4.27814103,
5.65373141
],
[
1.52262635,
2.94467713,
5.6571327
]
] |
[
true,
true,
true
] |
AlGa10InO18
|
AlGa10InO18
|
A18B10CD
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.03333333333333333,
0.3333333333333333,
0.03333333333333333,
0.6
] |
[
13,
31,
31,
31,
31,
31,
31,
31,
49,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4782525443831666216572118
|
4782525443831666216572118636315589455837356297043792650304999283580225678567913373297795368756151882184023397277515408813602170943676778930063377688862242
| 2025-04-16T18:43:09
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0056
|
unknown
| 0.10292
| null | null | null | null | null |
CO_2303074118675789928131802
|
2303074118675789928131802951844921162396824827355015745258017588818740807140278440231455156169573511491874080352196388467580465282673588396707494687849953
|
12600667291548010936534219907491737902187622864856597866246142773598964228925728837276157498875702260714277143714664521055398070273831493368163590629806634
|
[
[
9.69247475,
0.09813898,
-0.02980564
],
[
-0.06752134,
9.67449627,
-0.09528159
],
[
0.10316932,
0.05627171,
9.62558476
]
] |
[
[
7.23868716,
2.52858379,
7.28037194
],
[
2.54311745,
7.38546601,
7.02520838
],
[
7.20302278,
7.27881975,
2.31968373
],
[
7.26470012,
7.34163995,
7.05651061
],
[
2.390912,
7.40115781,
2.34056519
],
[
7.23757395,
2.54090343,
2.33699799
],
[
2.58983383,
2.40307936,
7.22389107
],
[
2.45509979,
2.39506467,
2.38629393
],
[
7.2223524,
4.618674,
4.79948701
],
[
2.43681882,
9.3468856,
-0.16202409
],
[
7.16662625,
5.25577357,
-0.10354377
],
[
4.779644,
7.40923176,
4.33697738
],
[
0.08567527,
2.47158076,
9.29260593
],
[
0.03505636,
7.34496229,
5.09409663
],
[
4.60630138,
4.7390632,
7.32707756
],
[
9.37230975,
0.06664435,
2.42981673
],
[
5.24345761,
0.06257765,
7.1849616
],
[
2.49362357,
5.31148188,
4.79813749
],
[
7.18099756,
0.39449193,
-0.01762733
],
[
2.46031154,
4.49875076,
-0.03243851
],
[
4.88361055,
2.44159543,
5.16544611
],
[
-0.04501142,
7.2612408,
0.21260343
],
[
0.03996514,
2.42576403,
4.4965472
],
[
5.15661495,
4.93209802,
2.29561855
],
[
0.47924557,
0.04877246,
7.19445527
],
[
4.48844397,
0.0686579,
2.35659327
],
[
2.47835212,
0.39990881,
4.78176869
],
[
4.84516665,
2.45583798,
0.32768587
],
[
0.32551108,
4.9067778,
2.41345251
],
[
7.21336844,
9.36309321,
4.72790252
],
[
4.88315482,
7.3311522,
9.09789336
],
[
9.39468783,
5.00486038,
7.16600446
],
[
5.99185243,
3.78253568,
6.48892695
],
[
3.75491831,
8.77616087,
7.9321335
],
[
8.40021973,
5.95012386,
1.39336652
],
[
6.01957211,
5.86041968,
7.96348496
],
[
6.28818849,
6.17156797,
3.68543117
],
[
8.10415413,
3.9047953,
8.54608917
],
[
1.52799931,
8.65166092,
5.60944578
],
[
8.20275136,
6.19685995,
5.77088531
],
[
3.78189329,
6.68742379,
5.75258243
],
[
8.57181213,
8.05031692,
3.62200134
],
[
5.86879897,
1.63970521,
8.51906753
],
[
5.80390648,
8.18233061,
5.80628399
],
[
3.70227933,
6.2445789,
3.11435771
],
[
5.91962208,
1.39676699,
1.54962547
],
[
1.31439331,
3.69790848,
7.97668829
],
[
3.7484713,
3.54354548,
1.54649782
],
[
3.40432178,
3.83264503,
6.11600285
],
[
1.61999721,
6.07688512,
1.10353564
],
[
8.04138344,
1.27640687,
3.6730644
],
[
1.67198786,
3.71822041,
3.67877363
],
[
5.9844368,
3.31070997,
3.57896327
],
[
1.42277483,
1.64113221,
5.91655401
],
[
3.54342503,
8.16236656,
0.95640998
],
[
3.59968942,
1.60778552,
3.70611517
],
[
1.19785145,
8.68405571,
1.34788989
],
[
8.4846899,
3.78498248,
3.17165156
],
[
3.790393,
1.02842526,
6.36730295
],
[
1.2769997,
1.06208609,
3.32453571
],
[
1.79722706,
1.14091691,
8.53805944
],
[
3.25230067,
8.64582254,
3.70722535
],
[
6.35233131,
3.79739354,
0.87606937
],
[
3.29473885,
1.15075606,
0.91855295
],
[
8.49595439,
1.69280438,
1.17504249
],
[
4.00295729,
3.34964296,
8.51812949
],
[
1.07791647,
6.61336098,
3.65613403
],
[
1.17883527,
3.2109444,
1.20731743
],
[
8.55711189,
1.30181642,
7.99970304
],
[
1.12371866,
6.24379133,
6.30714177
],
[
5.90067812,
8.49584545,
3.10724207
],
[
8.61048157,
8.52928813,
6.26443801
],
[
7.97435607,
8.5449481,
1.07678334
],
[
6.44453657,
1.1634877,
6.13259206
],
[
3.37021561,
5.98120963,
8.17520735
],
[
6.41705378,
8.65578623,
8.1656005
],
[
1.38947114,
8.16269048,
8.37783041
],
[
6.05323646,
6.46880603,
0.96457799
],
[
8.52709564,
3.30890747,
6.01742945
],
[
8.38966507,
6.56169598,
8.42200456
]
] |
[
true,
true,
true
] |
Al16In16O48
|
AlInO3
|
A3BC
|
[
"Al",
"In",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
49,
13,
13,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
13,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4778335069106310812047479
|
4778335069106310812047479602124054576401510880872704097003193047511202847189939118519770117728029837148455167246475268590442545066899925904521428902558563
| 2025-04-16T17:10:24
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.3868
|
unknown
| 0.01836
| null | null | null | null | null |
CO_3151880243461181327705490
|
3151880243461181327705490660934195937572915909360412454181720598477567858598729950997573096793347549705972719060583932327540003795109201858695407341927440
|
233817116591056402024610931276759443098951021244715461107859580660825281721911102921401816142264218477151155623490264530662307813698112581195871218265096
|
[
[
4.87353643,
0.01584689,
-0.00548016
],
[
-2.45049186,
4.21266554,
0.00328135
],
[
0.01009844,
0.00097349,
13.27154281
]
] |
[
[
0.00159049,
0.00017637,
1.92012564
],
[
0.00671655,
0.00024706,
8.61085773
],
[
0.00852186,
0.00080826,
11.34376305
],
[
0.00332446,
0.00069671,
4.58669353
],
[
2.43694739,
1.41532287,
6.27910254
],
[
2.44218801,
1.41557965,
13.01640362
],
[
2.43406101,
1.41533656,
2.43217726
],
[
2.43892693,
1.41528608,
9.14734569
],
[
-0.00096047,
2.81414693,
10.8614824
],
[
-0.00579174,
2.81424831,
4.1307911
],
[
-0.00381996,
2.81414627,
6.92760493
],
[
-0.00901781,
2.81387072,
0.26480316
],
[
3.38348434,
0.01335836,
3.27408339
],
[
0.74626809,
1.29460709,
3.27695413
],
[
-1.69920118,
2.92192619,
3.2799847
],
[
1.68424929,
2.90618401,
10.03097882
],
[
-0.76480648,
1.30836333,
10.03354529
],
[
1.5262862,
0.0157034,
10.0305966
],
[
0.98878902,
1.42141893,
7.78551319
],
[
3.16841151,
2.66742759,
7.78320246
],
[
3.15753617,
0.15668129,
7.78310034
],
[
1.6938569,
0.12387124,
1.09899218
],
[
1.68455064,
2.70065331,
1.09913405
],
[
3.92060293,
1.42027156,
1.09652999
],
[
-1.48865332,
2.81514854,
12.20138675
],
[
0.74501912,
4.1036202,
12.19892729
],
[
0.74402944,
1.52481206,
12.19882875
],
[
-0.69724826,
1.49979957,
5.45198145
],
[
-0.79723127,
4.07102432,
5.45221506
],
[
1.47938168,
2.87201467,
5.44965117
]
] |
[
true,
true,
true
] |
Al9Ga3O18
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
13,
31,
13,
13,
31,
13,
13,
13,
13,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4781851523887269331978054
|
4781851523887269331978054098878036277218346857157779441708769375572128226509635644027653461226678392183438214877026979806102113386917214147658329359021595
| 2025-04-16T18:13:40
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.7888
|
unknown
| 0.0508
| null | null | null | null | null |
CO_8856169348937791429508082
|
8856169348937791429508082077696516232968649305721477081517995131121180192333537941009983184756948570205718789799456353757123460061901998807606904613884542
|
5841275890601919972687673675368951786432629213782478680292854310896616998793673445925324869846719854277507159273419919760313624520066130719976550628147593
|
[
[
9.92984186,
-0.23020786,
-0.50546337
],
[
5.06050444,
2.74764451,
-0.087516
],
[
-0.6741521,
-0.02915905,
14.22336551
]
] |
[
[
9.14991498,
-0.34320154,
13.56150844
],
[
6.6449047,
-0.31936076,
0.13226242
],
[
9.28944827,
0.93568015,
2.01451656
],
[
4.33588614,
1.04783726,
2.0944217
],
[
4.06479886,
0.13663902,
4.89527331
],
[
1.82308943,
-0.37680089,
2.28519897
],
[
-0.71755552,
0.25445967,
7.06204524
],
[
6.93680964,
-0.5218359,
3.96952054
],
[
1.82317965,
1.62474576,
7.14602147
],
[
6.76662287,
1.5278852,
6.68776216
],
[
7.68132411,
-0.1432642,
9.75052228
],
[
4.33985894,
0.03927232,
8.71730457
],
[
2.85379644,
-0.08285601,
12.14469721
],
[
1.07557952,
0.05119166,
9.48245674
],
[
5.34080885,
1.22328615,
11.70341481
],
[
10.28894827,
1.20300406,
11.44179013
],
[
3.4436525,
-0.35328661,
1.25251529
],
[
1.09954984,
-0.11128442,
12.72560872
],
[
5.88199439,
1.20536945,
0.78695672
],
[
10.82070098,
0.93729155,
0.65912605
],
[
8.42220918,
-0.36181096,
0.59177039
],
[
6.00792476,
-0.24911,
12.58849813
],
[
8.76933678,
1.12589587,
12.50104091
],
[
3.81130059,
1.31866211,
12.74734782
],
[
5.95149554,
0.08615516,
5.67764759
],
[
5.09909177,
-0.52658292,
3.3126644
],
[
8.42420946,
1.48516313,
5.80975369
],
[
3.34751849,
1.73010569,
5.98044528
],
[
0.88886984,
0.35632414,
6.17947301
],
[
10.07837982,
-0.58480292,
2.69080484
],
[
12.74973531,
0.66257172,
3.06317084
],
[
7.7333346,
0.83373912,
3.04108684
],
[
-0.48825495,
0.04663431,
10.67197848
],
[
7.617369,
-0.05377322,
7.86698193
],
[
1.90249003,
1.35774159,
10.72246516
],
[
6.83449321,
1.30075533,
10.43172838
],
[
4.38610299,
-0.07361292,
10.5948963
],
[
2.54967881,
0.15621341,
8.19168275
],
[
5.19672507,
1.5872108,
8.06065612
],
[
10.21420605,
1.28879823,
7.85106679
]
] |
[
true,
true,
true
] |
Al9Ga7O24
|
Al9Ga7O24
|
A24B9C7
|
[
"Al",
"Ga",
"O"
] |
[
0.225,
0.175,
0.6
] |
[
13,
13,
13,
31,
31,
31,
13,
31,
13,
31,
13,
31,
13,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1070237560517283219122892
|
10702375605172832191228924095464339952200447953986469589841871374931254099218890767110724605670136369763220575923119880520872789226848375050208643385710173
| 2025-04-17T17:56:16
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3565
|
unknown
| 0.09744
| null | null | null | null | null |
CO_4163995600451035992478663
|
4163995600451035992478663200546504528938444761227354600016968579990306741227656976752364158061582655137532619557570189857817296701622986678711492219879384
|
10682704499408794926863817787428604106412170196200156693730286812726724783642755462892975890363974507669900861294181941477861690140842969711383299858050823
|
[
[
9.80462727,
-0.03072226,
0.03186313
],
[
-0.04558311,
9.82238787,
0.01270135
],
[
0.03935073,
-0.0019232,
9.7911957
]
] |
[
[
7.27095605,
2.64048324,
7.37026023
],
[
2.59915726,
7.30497191,
7.17708886
],
[
7.25714455,
7.24178381,
2.45497219
],
[
7.50800649,
7.14283785,
7.43648682
],
[
2.4450821,
7.28246064,
2.55833764
],
[
7.34596548,
2.52881558,
2.57794061
],
[
2.50285611,
2.56702283,
7.34165018
],
[
2.46701707,
2.43196884,
2.51749013
],
[
6.95515008,
4.85287392,
4.85140659
],
[
2.53626762,
9.513817,
-0.01433453
],
[
7.10324472,
4.96254679,
0.04852403
],
[
5.03714409,
7.53276356,
4.85883125
],
[
-0.03929191,
2.4909765,
9.55029081
],
[
-0.1766668,
7.249754,
5.24977854
],
[
4.74143193,
4.99678287,
7.31068081
],
[
9.6747324,
-0.13992338,
2.3953038
],
[
5.11543968,
0.18043211,
7.19769627
],
[
2.24937588,
4.97665646,
4.83690379
],
[
7.32079717,
0.20868549,
0.01135373
],
[
2.61796445,
4.58163685,
0.05483187
],
[
4.84583795,
2.62885868,
5.20309385
],
[
-0.06337344,
7.28349101,
0.15137343
],
[
-0.08258304,
2.62070686,
4.93112557
],
[
4.9236496,
4.91694942,
2.68963289
],
[
0.31442266,
-0.01700459,
7.35455816
],
[
4.65257644,
-0.01459417,
2.54389765
],
[
2.43756455,
0.30482877,
4.88552289
],
[
4.97733075,
2.41913366,
0.27804275
],
[
0.12996496,
4.8955913,
2.45958361
],
[
7.37721415,
9.66070255,
5.01542151
],
[
5.0552428,
7.29703908,
9.4386905
],
[
9.64509717,
4.80404879,
7.45193888
],
[
5.95545475,
4.02308939,
6.25906822
],
[
3.97661023,
8.84597657,
8.20427639
],
[
8.39705753,
5.77364235,
1.17591712
],
[
6.26816544,
5.73314211,
8.31633478
],
[
5.95687056,
6.12603085,
3.92125435
],
[
8.35059151,
3.96581499,
8.7612025
],
[
1.42843695,
8.57603738,
5.92552082
],
[
7.76845305,
6.17973906,
5.8389081
],
[
4.2313027,
6.39238695,
6.0777274
],
[
8.85386565,
8.53372849,
3.70628981
],
[
5.77922574,
1.2833831,
8.62226936
],
[
5.74706744,
8.6245717,
6.15066784
],
[
3.38360722,
5.48040551,
3.45780325
],
[
6.09176875,
1.10162152,
1.545211
],
[
1.17608452,
3.95927069,
8.33058097
],
[
3.99837083,
3.75696358,
1.53179755
],
[
3.41842132,
3.82061803,
5.80909636
],
[
1.47777152,
6.06339974,
1.04515619
],
[
8.4348928,
1.56199451,
4.21490306
],
[
1.21648633,
3.61309018,
4.07599056
],
[
5.72231646,
3.58156687,
3.77981475
],
[
0.96870776,
1.57751334,
5.99227617
],
[
3.90562325,
8.24026921,
1.22110451
],
[
3.93691709,
1.59132899,
3.87860884
],
[
1.12975114,
8.73636756,
1.52666115
],
[
8.22871556,
4.27277124,
3.61287256
],
[
3.76675211,
1.13616845,
6.43076182
],
[
1.19713053,
0.85413846,
3.24368282
],
[
1.52745144,
1.21540954,
8.73528626
],
[
3.56549228,
8.42810508,
4.05213707
],
[
6.48770752,
3.4244787,
0.71291522
],
[
3.57447597,
1.28314355,
0.96090404
],
[
8.87997125,
1.31511587,
1.42664253
],
[
4.17008405,
3.44732161,
8.58886496
],
[
0.99301055,
6.29198028,
3.80251344
],
[
1.09357384,
3.42064095,
1.25340765
],
[
8.57505443,
1.149303,
8.30035067
],
[
1.21195252,
5.67974464,
6.28670451
],
[
6.09977682,
8.67273754,
3.55612388
],
[
8.47804651,
8.60490586,
6.5755514
],
[
8.35911812,
8.60203475,
1.18982802
],
[
6.18295092,
1.41822874,
5.93070797
],
[
3.5894267,
5.97541612,
8.54210737
],
[
6.80903271,
8.24585087,
8.74814565
],
[
1.24466389,
8.27813215,
8.58748121
],
[
5.77899623,
5.96374003,
1.28405812
],
[
8.94530005,
3.59940595,
6.24133061
],
[
9.0350074,
6.39375221,
8.13998384
]
] |
[
true,
true,
true
] |
Al13In19O48
|
Al13In19O48
|
A48B19C13
|
[
"Al",
"In",
"O"
] |
[
0.1625,
0.2375,
0.6
] |
[
49,
49,
49,
13,
49,
49,
49,
49,
13,
49,
13,
13,
49,
49,
13,
13,
13,
13,
49,
49,
13,
49,
13,
13,
49,
49,
49,
13,
49,
49,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1069363577900126000492619
|
10693635779001260004926196753753321447265446667444557979362968349201276424707223153055370588719735867166679555845613135397941700318850041674109925774564597
| 2025-04-16T20:58:52
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9547
|
unknown
| 0.02436
| null | null | null | null | null |
CO_1199905363097861262487145
|
11999053630978612624871454345982877804209672723372144871883809654638443620357607075210411614899125885129930609659139532165362341502397347098266905886233991
|
13075660873373690548734810559071044700695598712157820819839394353638983356507849242101083531201606940176998222594780750584721126947615572332617627893377430
|
[
[
5.169357,
-0.036621,
0.018603
],
[
0.012626,
8.837544,
-0.015932
],
[
-0.019185,
-0.029883,
9.489373
]
] |
[
[
0.959657,
5.878129,
0.034796
],
[
4.189738,
2.973889,
4.73743
],
[
1.629213,
1.428658,
4.708768
],
[
3.55503,
7.364429,
0.032011
],
[
3.534825,
1.180983,
7.492985
],
[
1.667261,
7.489554,
2.679689
],
[
4.194644,
5.737263,
2.701125
],
[
0.952455,
3.036632,
7.373777
],
[
1.673264,
7.481369,
6.571873
],
[
3.493278,
1.334118,
1.823474
],
[
0.899012,
3.074814,
1.798216
],
[
4.232552,
5.769081,
6.567366
],
[
0.892167,
0.16704,
9.468209
],
[
4.287402,
8.553174,
4.661819
],
[
1.670079,
4.691323,
4.609358
],
[
3.478922,
4.09398,
9.446486
],
[
4.37574,
5.753429,
8.461636
],
[
0.766657,
3.015535,
3.674286
],
[
3.392013,
1.367248,
3.70643
],
[
1.80835,
7.369612,
8.458093
],
[
2.709129,
0.08915,
5.968832
],
[
2.492339,
8.711151,
1.22903
],
[
5.041085,
4.498428,
1.213756
],
[
0.057185,
4.384526,
5.843243
],
[
5.083856,
7.346989,
6.021451
],
[
0.076989,
1.493568,
1.230062
],
[
2.664116,
2.917574,
1.279036
],
[
2.472486,
5.88206,
5.999497
],
[
0.197199,
7.328882,
1.101332
],
[
5.01629,
1.520372,
5.858494
],
[
2.436537,
2.886068,
5.740453
],
[
2.77484,
6.004759,
1.194907
],
[
1.795316,
1.325681,
8.266771
],
[
3.410108,
7.313592,
3.500155
],
[
0.805539,
5.936542,
3.425631
],
[
4.193714,
2.824103,
8.221522
],
[
4.388471,
-0.125156,
8.554574
],
[
0.816731,
8.837568,
3.761121
],
[
3.354293,
4.389886,
3.735195
],
[
1.816246,
4.465486,
8.627647
]
] |
[
true,
true,
true
] |
Ga15InO24
|
Ga15InO24
|
A24B15C
|
[
"Ga",
"In",
"O"
] |
[
0.375,
0.025,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
49,
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1069236382216587657494541
|
1069236382216587657494541727636092492733580245667353116850960949658017744259985323839019717870748013116230003490664631607148551339731363566513289888497371
| 2025-04-16T16:25:26
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.1433
|
unknown
| 0.033
| null | null | null | null | null |
CO_1158591992974103698386223
|
11585919929741036983862233512601249317302855883753638192768801908202127525145934626419053426520525993707010588334589772437561460064948994554442193134746335
|
8689997876838216809422196599252896339953638207419371251093836735351071239402011308891683166845879800452065573451578307044895341745706556371758990709848233
|
[
[
25.22309765,
-0.00720779,
0.36582176
],
[
-0.00100146,
6.2595719,
0.00715281
],
[
-1.37718278,
-0.00360532,
5.74081865
]
] |
[
[
11.07596999,
-0.00745536,
1.25692976
],
[
11.04148632,
3.08051471,
1.2532861
],
[
23.83019627,
-0.0364366,
1.55375608
],
[
23.88024253,
3.12251898,
1.56723064
],
[
0.00242993,
-0.03265203,
4.55901016
],
[
-0.03747143,
3.13289022,
4.56005567
],
[
12.45400602,
-0.01680637,
4.64585776
],
[
12.48670453,
3.08771544,
4.65222193
],
[
4.68535199,
1.47765359,
1.11644614
],
[
4.64633867,
4.71434406,
1.12576447
],
[
17.72152767,
1.51351798,
1.64196401
],
[
17.73615501,
4.72191465,
1.64720378
],
[
6.20262927,
1.5156571,
4.5432408
],
[
6.16062416,
4.71488324,
4.5672533
],
[
19.21977895,
1.47945795,
5.04067182
],
[
19.23404985,
4.72092357,
5.05146382
],
[
9.59997654,
1.55316665,
4.01726435
],
[
9.57729668,
4.65133879,
4.10487852
],
[
22.42538489,
1.53478063,
4.37294776
],
[
22.41049196,
4.69059863,
4.35616005
],
[
1.48086647,
1.54382339,
1.7229743
],
[
1.46647151,
4.69178063,
1.81402312
],
[
14.14185801,
1.54464127,
1.96490207
],
[
14.1033562,
4.65701969,
1.97018053
],
[
3.21335989,
-0.03452129,
3.86432262
],
[
3.25167282,
3.11329925,
3.9208492
],
[
16.09318528,
-0.02406503,
4.32471712
],
[
16.17902835,
3.09843608,
4.33695706
],
[
7.7447325,
-0.02100911,
1.86939856
],
[
7.67634395,
3.09469176,
1.86216152
],
[
20.67872801,
-0.02263871,
2.30710623
],
[
20.6284134,
3.11535697,
2.24920576
],
[
9.79472645,
0.04640994,
2.6569461
],
[
9.79078046,
3.01732569,
2.59596164
],
[
22.54635412,
-0.04893538,
2.94753339
],
[
22.64588071,
3.11841878,
3.02860122
],
[
1.35459229,
-0.09833978,
3.23216127
],
[
1.20137356,
3.18707024,
3.20188835
],
[
13.95132598,
-0.02151846,
3.49099007
],
[
13.99601804,
3.09172763,
3.51283596
],
[
3.34460742,
1.41891661,
2.45794712
],
[
3.35064815,
4.77963645,
2.39958578
],
[
16.32095853,
1.52244517,
2.77689232
],
[
16.25689155,
4.6772827,
2.80742312
],
[
7.63825651,
1.53210469,
3.44952979
],
[
7.65103336,
4.66495295,
3.40125395
],
[
20.58799031,
1.41628727,
3.7249337
],
[
20.53650117,
4.79581914,
3.76872831
],
[
9.30560744,
0.03247452,
5.16868344
],
[
9.31910124,
3.03487153,
5.21754491
],
[
22.1545334,
-0.02105437,
5.46209846
],
[
22.04934598,
3.10992769,
5.48555673
],
[
1.77308728,
-0.07457981,
0.63942534
],
[
1.80316051,
3.17514047,
0.58161037
],
[
14.48265778,
-0.02971705,
0.62397951
],
[
14.52928481,
3.10512598,
0.62368109
],
[
2.85582218,
1.36794802,
5.07213303
],
[
2.97300908,
4.84303561,
5.12155388
],
[
15.84426662,
1.53213026,
5.69954122
],
[
15.75024175,
4.6660452,
5.66230185
],
[
8.02783298,
1.53449608,
0.49383558
],
[
8.17675876,
4.66834146,
0.54275265
],
[
21.0454482,
1.37466589,
1.09389554
],
[
20.97424214,
4.8506402,
1.05503011
],
[
-0.93682098,
1.59298645,
4.31983687
],
[
-0.97406745,
4.63688668,
4.30568953
],
[
11.4871604,
1.54440324,
4.3359342
],
[
11.52937701,
4.65729015,
4.33421389
],
[
12.00385697,
1.59805436,
1.5246103
],
[
11.94581577,
4.6073313,
1.50312855
],
[
24.80069373,
1.53238253,
1.85913367
],
[
24.85043908,
4.68404865,
1.85573303
],
[
5.19091631,
0.04361116,
4.21441822
],
[
5.36319939,
3.0587484,
4.22304064
],
[
18.25195601,
-0.08786454,
4.71145505
],
[
18.37968451,
3.15417432,
4.81971162
],
[
5.62992185,
-0.09622386,
1.46529078
],
[
5.51168137,
3.15307474,
1.35950717
],
[
18.73193186,
0.0432538,
1.95197655
],
[
18.54008139,
3.06295917,
1.94947985
]
] |
[
true,
true,
true
] |
Al12Ga12In8O48
|
Al3Ga3In2O12
|
A12B3C3D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.15,
0.1,
0.6
] |
[
31,
13,
31,
31,
31,
13,
31,
31,
31,
13,
13,
31,
13,
31,
31,
13,
13,
31,
13,
13,
31,
13,
49,
49,
13,
49,
49,
49,
49,
49,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1069960030211276975838199
|
10699600302112769758381990131388851584070935176500600731709365318229308919080295794133006524160594236986422143347500333337051732832345172204988976208312914
| 2025-04-17T17:45:49
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.783
|
unknown
| 0.06044
| null | null | null | null | null |
CO_7857567533959771995885288
|
7857567533959771995885288980200823415464028987073395627492427703143495381747618068543497745463610148332575922687346979547570866801122452655929402621417405
|
11978268369639877273004057677884263242269374739016283323326606140152950199369198622905348037851453342159059227455606404809157198328187155118176365046131559
|
[
[
12.44296648,
0.00003772,
0.09309706
],
[
0.00000518,
3.08131502,
0.00001333
],
[
-1.29556277,
-0.00001441,
5.69948653
]
] |
[
[
11.13532432,
-0.01158249,
1.28980131
],
[
0.01208622,
-0.01162137,
4.50277772
],
[
4.76579042,
1.52914996,
1.17463779
],
[
6.38160553,
1.52914702,
4.61794963
],
[
9.7212335,
1.52903122,
4.0923359
],
[
1.42616212,
1.52901184,
1.70024647
],
[
3.34093417,
-0.01151632,
3.83715599
],
[
7.80647881,
-0.01149943,
1.9554318
],
[
9.45385798,
-0.01158156,
5.22733542
],
[
1.6935543,
-0.01159466,
0.56524351
],
[
2.98905431,
1.52915261,
5.20093376
],
[
8.15833932,
1.52917696,
0.59165436
],
[
9.91274547,
-0.01158331,
2.66004012
],
[
1.23466939,
-0.011608,
3.1325412
],
[
3.34278868,
1.52904285,
2.27128509
],
[
7.80460559,
1.5290538,
3.52130214
],
[
-0.86726908,
1.52901699,
4.25863052
],
[
12.01466519,
1.52906151,
1.53395263
],
[
5.51941663,
-0.01151632,
4.29079591
],
[
5.62799402,
-0.01150812,
1.50178472
]
] |
[
true,
true,
true
] |
Al6In2O12
|
Al3InO6
|
A6B3C
|
[
"Al",
"In",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
13,
13,
13,
13,
13,
13,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4520370206609020258153415
|
4520370206609020258153415634966406289176551413488292101789004680966509863449508792037881075721217547660118711719228251288879201727975660295796358485799447
| 2025-04-16T20:49:43
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9605
|
unknown
| 0.02412
| null | null | null | null | null |
CO_3417620215149629956580557
|
3417620215149629956580557036001160011927976386367353334353362072413437212038872817265221893089397938289254676444517056541266070435145111851418752930976396
|
12193298607494727800315437285912185246522828063167313681826175859202363763984566941598316624882107910673989059243757158020099241418640719639957612173982562
|
[
[
10.1961578,
-0.00640641,
0.00523105
],
[
-0.01039652,
10.17321512,
0.0002235
],
[
0.04703675,
0.02418876,
10.18029138
]
] |
[
[
7.65399395,
2.58926995,
7.66729294
],
[
2.59702454,
7.69992459,
7.59595094
],
[
7.65541341,
7.60681425,
2.52810903
],
[
7.66714479,
7.61992854,
7.66335449
],
[
2.5341396,
7.65901497,
2.56597584
],
[
7.67413275,
2.57735997,
2.52416138
],
[
2.59475916,
2.52367496,
7.60713573
],
[
2.53494555,
2.51076716,
2.58196707
],
[
7.65246659,
4.76429463,
5.08735985
],
[
2.49780384,
9.77205282,
0.05955566
],
[
7.6451705,
5.41350272,
-0.00896501
],
[
5.02710369,
7.71453523,
4.69503507
],
[
0.02674673,
2.60410844,
9.84161311
],
[
0.07810169,
7.70529229,
5.40360026
],
[
4.80279699,
5.09290665,
7.64134555
],
[
9.9203998,
-0.03518917,
2.59225548
],
[
5.43464155,
0.00022394,
7.6191621
],
[
2.59271276,
5.49242902,
5.03985448
],
[
7.65123146,
0.3208541,
0.0143541
],
[
2.55249758,
4.75857646,
0.02494149
],
[
5.08230511,
2.50915678,
5.39962568
],
[
0.02251261,
7.57288498,
0.37525274
],
[
0.03137079,
2.53750734,
4.77998803
],
[
5.43313092,
5.1384933,
2.51317294
],
[
0.40885164,
0.05190361,
7.6105746
],
[
4.67135358,
-0.02423989,
2.56156658
],
[
2.55675828,
0.32495198,
5.05814523
],
[
5.11717443,
2.5547563,
0.35255883
],
[
0.37981887,
5.13840847,
2.55848219
],
[
7.64414903,
9.83449336,
5.10049123
],
[
5.11728747,
7.61579938,
9.89417483
],
[
9.86840034,
5.13192044,
7.65674129
],
[
6.31513545,
3.9694374,
6.63418414
],
[
3.92310742,
9.06507653,
8.68287141
],
[
8.96793468,
6.1039305,
1.50895061
],
[
6.39089852,
6.11773025,
8.69938364
],
[
6.62576551,
6.30056403,
3.97007717
],
[
8.59741818,
3.98542894,
9.13899449
],
[
1.69201343,
9.12397058,
6.12291909
],
[
8.65833029,
6.3126137,
6.19775747
],
[
4.01448617,
6.67589418,
6.25973588
],
[
9.0390518,
8.57674497,
3.89846454
],
[
6.23493712,
1.56949333,
8.97674959
],
[
6.22869053,
8.58843174,
6.29298951
],
[
3.81767782,
6.38503345,
3.35903005
],
[
6.28632302,
1.13118509,
1.59157024
],
[
1.23340654,
4.00562961,
8.60374146
],
[
3.91397474,
3.94106758,
1.59902272
],
[
3.55515492,
3.90312548,
6.18834152
],
[
1.71062398,
6.35855103,
1.23237554
],
[
8.65360974,
1.2049435,
3.97917412
],
[
1.58539271,
3.92667994,
3.97800893
],
[
6.19512306,
3.51401793,
3.84894639
],
[
1.26593879,
1.54438425,
6.20526294
],
[
3.8521123,
8.44200334,
1.32964284
],
[
3.84743566,
1.48196623,
3.98346572
],
[
1.27235156,
8.9195172,
1.71442743
],
[
9.0218451,
3.98527502,
3.54907865
],
[
3.82221131,
0.95765606,
6.52606144
],
[
1.2912203,
1.00028857,
3.65602081
],
[
1.61263736,
1.21015097,
9.08032105
],
[
3.30341566,
9.02812928,
3.96190906
],
[
6.73220265,
3.97646678,
1.05074675
],
[
3.50591603,
1.16675433,
1.12929871
],
[
9.11280702,
1.54899183,
1.22601542
],
[
4.0017399,
3.50545318,
8.97615774
],
[
1.24356649,
6.82502467,
3.80113652
],
[
1.13267571,
3.5234988,
1.22233743
],
[
9.03133127,
1.16796738,
8.60734347
],
[
1.23220558,
6.27476023,
6.631841
],
[
6.25896902,
9.07612393,
3.49703053
],
[
9.0435186,
9.07293937,
6.67468939
],
[
8.67070639,
8.96331953,
1.13058705
],
[
6.67267439,
1.21691931,
6.21238424
],
[
3.56071892,
6.30247868,
9.02925095
],
[
6.68270037,
8.97404847,
9.08046899
],
[
1.1362151,
8.60452836,
8.97804369
],
[
6.32287005,
6.63067286,
1.13727309
],
[
9.11259278,
3.52203184,
6.33332078
],
[
9.04304252,
6.64109319,
9.05659034
]
] |
[
true,
true,
true
] |
Al2GaIn29O48
|
Al2GaIn29O48
|
A48B29C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.025,
0.0125,
0.3625,
0.6
] |
[
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4520450158963962822429093
|
4520450158963962822429093438359065480499332899216513870982884309532500903627418119941457372342478527656895870940492933705346620114872293446716605003793875
| 2025-04-16T18:36:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.4983
|
unknown
| 0.05468
| null | null | null | null | null |
CO_4022513195054639870258629
|
4022513195054639870258629913920331350019854825313585893046344119822017357554498044170287540855478599177452836418003690903844471657761258361591285409563822
|
8630763734064043707991924918591001339991634684805122344074606922160441568853290018496656273906450684847732932098376771355053938427931449899230641867523312
|
[
[
10.17656246,
0.01095078,
-0.11594889
],
[
0.03580837,
8.72954006,
0.04743406
],
[
-0.00773976,
0.00080916,
9.45007833
]
] |
[
[
1.63921373,
7.39763891,
6.56451359
],
[
6.80625715,
7.47658849,
6.57586712
],
[
3.65197131,
1.12816949,
1.91645219
],
[
8.49084398,
1.32880808,
1.79840585
],
[
0.86705334,
3.03695898,
1.96483332
],
[
6.08704795,
3.04539017,
1.80531385
],
[
4.1810318,
5.71662668,
6.45680822
],
[
9.33250983,
5.74528239,
6.57778042
],
[
0.9216661,
5.74978498,
0.07625998
],
[
6.09813174,
5.73778204,
-0.00370838
],
[
4.0889967,
2.9465733,
4.77847524
],
[
9.25482467,
2.98073065,
4.64654818
],
[
1.57006508,
1.44688466,
4.82068433
],
[
6.65799667,
1.4089838,
4.69807001
],
[
3.46702088,
7.30641081,
9.41651514
],
[
8.62508243,
7.31556052,
9.47307023
],
[
0.91186647,
0.47571,
9.31586035
],
[
5.97400379,
0.2051036,
9.25708219
],
[
4.23210544,
8.48560158,
4.73055165
],
[
9.23954794,
8.41972498,
4.57911029
],
[
1.65637891,
4.58527197,
4.68149336
],
[
6.75666454,
4.72312715,
4.57248268
],
[
3.32033468,
3.96184016,
9.30303438
],
[
8.67121761,
4.04227558,
9.31021276
],
[
3.57063735,
1.30430046,
7.29433677
],
[
8.57744341,
1.32644926,
7.30274383
],
[
1.50451755,
7.43872658,
2.80775081
],
[
6.70446949,
7.52051441,
2.61890451
],
[
3.98624154,
5.65396482,
2.6750441
],
[
9.30865591,
5.75066756,
2.50159702
],
[
0.9202791,
3.08966449,
7.28851656
],
[
6.1268136,
2.98043225,
7.3477027
],
[
4.24780723,
5.79805984,
8.3163644
],
[
9.38628866,
5.77459952,
8.46236294
],
[
0.82537985,
2.97723299,
3.76192604
],
[
5.78943346,
2.84760458,
3.67102749
],
[
3.23787296,
1.44148617,
3.89785692
],
[
8.35720475,
1.34277466,
3.69083916
],
[
1.70934202,
7.23630879,
8.4447253
],
[
6.95287363,
7.45486611,
8.36518477
],
[
2.62319508,
0.16060805,
5.99104643
],
[
7.70539743,
0.08522499,
5.76324849
],
[
2.392502,
8.44200518,
1.27167088
],
[
7.61960787,
8.59001196,
1.13498802
],
[
4.95940295,
4.42061814,
1.28653166
],
[
10.14891219,
4.42400025,
1.10674857
],
[
0.13538546,
4.30704147,
5.96276186
],
[
5.10036279,
4.1991894,
5.88463513
],
[
0.0679921,
7.0286646,
1.26141078
],
[
5.25597294,
7.48636343,
1.01084789
],
[
4.94325267,
1.49742382,
5.78608743
],
[
10.1458213,
1.65526631,
5.82790813
],
[
2.38063273,
2.93752681,
5.79049952
],
[
7.49279373,
2.75376836,
5.77379687
],
[
2.66898392,
5.82678069,
1.09619804
],
[
7.93436072,
5.90538107,
1.11720408
],
[
5.13335083,
7.27042707,
5.97011979
],
[
10.0535786,
7.3389058,
5.90067126
],
[
0.06102115,
1.53898083,
1.47291416
],
[
5.42141212,
1.50450324,
1.02877122
],
[
2.47719789,
2.76975424,
1.34872058
],
[
7.825272,
2.9672132,
1.18893015
],
[
2.43886731,
5.86149469,
5.86682301
],
[
7.57398344,
5.95849175,
6.08515728
],
[
1.92677849,
1.72773642,
8.03702223
],
[
6.8378223,
1.36895866,
8.08627601
],
[
3.3228799,
7.31432326,
3.47914321
],
[
8.477411,
7.22370603,
3.42455626
],
[
0.79978832,
5.78405083,
3.5100403
],
[
5.77768303,
6.00536896,
3.27158823
],
[
4.38808604,
2.76093402,
8.01343941
],
[
9.47633471,
2.84628996,
8.13057802
],
[
4.271333,
0.04579961,
8.41102638
],
[
9.29173329,
-0.07922659,
8.37374788
],
[
0.73924594,
8.78128662,
3.95855699
],
[
5.86204979,
8.84741281,
3.71301183
],
[
3.2935432,
4.32885225,
3.81598801
],
[
8.56100231,
4.39223146,
3.57664259
],
[
1.52128497,
4.44991223,
8.37149484
],
[
7.07118324,
4.23338321,
8.39333126
]
] |
[
true,
true,
true
] |
Al14Ga13In5O48
|
Al14Ga13In5O48
|
A48B14C13D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1625,
0.0625,
0.6
] |
[
31,
13,
49,
31,
13,
31,
31,
31,
13,
49,
13,
31,
13,
13,
31,
13,
49,
13,
31,
13,
13,
49,
49,
13,
13,
31,
31,
31,
31,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1068306288934852129837439
|
10683062889348521298374394216191627316730031270295168775905575875294721415574013087732227179180278183413945844701606486594885819532952425340016501558066780
| 2025-04-16T18:33:20
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0695
|
unknown
| 0.11768
| null | null | null | null | null |
CO_1134227650070862090330703
|
1134227650070862090330703832409802848469656433086633842519360038242957087645185667066618860371638687042050092887579004998285076649267015125093385132153577
|
4045573221832608263609215826491652937162458642336727892015321961260778561860774709834091548901641047452658519672238263325171477874363532859044110997050019
|
[
[
5.78595653,
0.01917596,
-0.29637427
],
[
-2.88785319,
5.00745177,
-0.07214788
],
[
-0.20647641,
0.16955198,
14.47560561
]
] |
[
[
3.53152068,
0.63052868,
0.07353882
],
[
2.71299956,
3.2521796,
2.18265815
],
[
1.10649299,
0.67734992,
2.45593844
],
[
1.59788673,
4.54633757,
11.59470094
],
[
-1.45568184,
4.43625542,
11.83690737
],
[
0.35520132,
2.43197738,
13.91578344
],
[
0.28833885,
-0.51493745,
-0.011674
],
[
-0.16497033,
-0.0356842,
5.38452256
],
[
-0.02788508,
0.10793245,
9.02141737
],
[
-0.27694116,
3.31959975,
4.12001329
],
[
2.90798565,
1.94326998,
9.98259085
],
[
2.78196508,
0.08451276,
7.07942055
],
[
-1.55469298,
2.57318615,
7.19449721
],
[
1.33592177,
2.59022528,
7.05657387
],
[
-0.02721491,
3.43884596,
9.58349536
],
[
2.73332884,
1.65223833,
4.55310225
],
[
-1.66385748,
3.92683546,
1.46917111
],
[
-0.17781284,
1.20512499,
1.10001292
],
[
1.54357664,
3.79711368,
0.64503914
],
[
1.51570397,
0.72806592,
13.38707554
],
[
4.59821944,
0.95100833,
12.87593527
],
[
2.9786325,
3.63869797,
12.53124605
],
[
0.13335001,
3.83635639,
12.48801494
],
[
2.51234285,
1.58076842,
1.54904538
],
[
4.06523893,
0.95455622,
5.88330283
],
[
2.72106999,
3.22735212,
5.88732524
],
[
1.3856918,
0.95596004,
6.06782881
],
[
1.33431185,
4.29039285,
7.99190743
],
[
-1.44058245,
4.2652182,
8.14748904
],
[
-0.06696196,
1.84576405,
8.22881212
],
[
-0.31288541,
-0.15791701,
3.58284183
],
[
0.07511301,
0.20875578,
10.76239936
],
[
-0.15343962,
3.3608575,
6.08175737
],
[
2.83756478,
1.79413507,
8.04765053
],
[
1.23071188,
2.44518537,
3.64027426
],
[
2.48880629,
0.0220508,
3.83881525
],
[
3.94517304,
2.57348979,
3.58543731
],
[
-1.47689024,
2.91717303,
10.57710624
],
[
1.54257033,
2.9483417,
10.39107598
],
[
0.05228026,
5.25164533,
10.46289396
]
] |
[
true,
true,
true
] |
Al10Ga4In2O24
|
Al5Ga2InO12
|
A12B5C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.25,
0.1,
0.05,
0.6
] |
[
49,
13,
31,
13,
13,
49,
31,
31,
13,
13,
13,
13,
13,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1069674930789157706329149
|
10696749307891577063291490871845296925436585667938479952728473827707755870595039643583003148587290071439882311857027123762429136435843961609033407611107511
| 2025-04-16T18:33:21
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.9058
|
unknown
| 0.0328
| null | null | null | null | null |
CO_8219904663351542711705373
|
8219904663351542711705373532522959096925979064639823522895967217920498122503628514120462259447831750775032431278453591500097245919038027140771758385736698
|
4318613692459470403147725906380686776536288775212306264273194542061803805900798056250084523391824274912156021335361085126602733345215036095629697902867755
|
[
[
9.28799665,
-0.0000896,
0.00020296
],
[
0.00023888,
9.29029965,
-0.00381878
],
[
-0.00007059,
-0.00388335,
9.29484733
]
] |
[
[
7.01518082,
2.33431591,
6.99296349
],
[
2.34664548,
7.00300636,
6.9977317
],
[
6.99733668,
6.99353173,
2.3502511
],
[
7.01543559,
7.0031588,
6.99649108
],
[
2.35301313,
6.99366104,
2.34809826
],
[
6.9968871,
2.34767087,
2.34461258
],
[
2.34649052,
2.33472851,
6.99156179
],
[
2.35311084,
2.34776494,
2.34641029
],
[
6.99795046,
4.32404232,
4.67349996
],
[
2.34853555,
8.97238463,
0.01590284
],
[
6.99788651,
5.01737322,
0.02118658
],
[
4.68009337,
6.99439531,
4.32331173
],
[
0.03809666,
2.33188209,
8.95327317
],
[
0.03825516,
7.00590947,
5.03606862
],
[
4.32518528,
4.66882493,
6.99481624
],
[
8.96983506,
0.02564005,
2.34928607
],
[
5.02924716,
0.0236036,
6.99671427
],
[
2.35400649,
5.02370613,
4.67162143
],
[
7.01135895,
0.37348967,
0.01627086
],
[
2.35402588,
4.31790911,
0.02301437
],
[
4.67602557,
2.34957504,
5.01961717
],
[
0.03083532,
7.00083644,
0.36868461
],
[
0.03075141,
2.34081063,
4.32572
],
[
5.0253834,
4.67082535,
2.34728479
],
[
0.39873172,
0.02362412,
6.99667059
],
[
4.3242252,
0.02558415,
2.34923893
],
[
2.34828731,
0.36924805,
4.67876742
],
[
4.68003532,
2.34715009,
0.37129262
],
[
0.37802567,
4.67071464,
2.34720957
],
[
7.01137577,
8.96793059,
4.67840781
],
[
4.67614589,
6.98810914,
8.9699293
],
[
8.97285598,
4.66872285,
6.99486812
],
[
5.74285375,
3.59289153,
6.18833971
],
[
3.61121346,
8.23786937,
7.80407531
],
[
8.25352824,
5.74880931,
1.54413492
],
[
5.74286801,
5.74465623,
7.80126049
],
[
6.19484563,
5.73752445,
3.59780665
],
[
7.80744774,
3.59086827,
8.23986927
],
[
1.54213299,
8.27973533,
5.79085362
],
[
7.8075721,
5.74661503,
5.74972955
],
[
3.60247027,
6.19295672,
5.73904974
],
[
8.24637689,
7.80173515,
3.61562538
],
[
5.76835962,
1.53849261,
8.25020968
],
[
5.7684422,
7.79905424,
5.73943756
],
[
3.61053523,
5.74626448,
3.15340725
],
[
5.7393877,
1.10074517,
1.54033075
],
[
1.10090989,
3.58677693,
7.79456964
],
[
3.61039476,
3.59551989,
1.54118405
],
[
3.15031393,
3.60038171,
5.74694356
],
[
1.54637343,
5.73760327,
1.09797181
],
[
7.80060284,
1.09266258,
3.5906612
],
[
1.54647007,
3.60427997,
3.59634198
],
[
5.74982001,
3.15415896,
3.60245751
],
[
1.06306998,
1.49796126,
5.76147913
],
[
3.59733963,
7.79961266,
1.08930624
],
[
3.59700855,
1.54201199,
3.60549192
],
[
1.09838619,
8.24190063,
1.53774774
],
[
8.25336739,
3.59261627,
3.15077964
],
[
3.61111535,
1.0997654,
6.18555381
],
[
1.09812108,
1.09995012,
3.15672733
],
[
1.54191615,
1.05797871,
8.19857121
],
[
3.15318093,
8.24853761,
3.59928578
],
[
6.19473498,
3.6038907,
1.09690196
],
[
3.15319316,
1.0933114,
1.09509334
],
[
8.2462292,
1.53982449,
1.07924431
],
[
3.60238807,
3.14474118,
8.2503836
],
[
1.10777651,
6.19553487,
3.6110269
],
[
1.10748095,
3.14616395,
1.08366713
],
[
8.29983077,
1.06787457,
7.77028903
],
[
1.10094973,
5.75092653,
6.19494172
],
[
5.73962557,
8.2407243,
3.15448319
],
[
8.29999314,
8.2696261,
6.21944524
],
[
7.80088536,
8.24871796,
1.10411555
],
[
6.19862958,
1.09097378,
5.74768975
],
[
3.15035519,
5.73730303,
8.24251248
],
[
6.19881642,
8.24655457,
8.24188351
],
[
1.06309927,
7.83981521,
8.22785126
],
[
5.74993496,
6.18746308,
1.09231145
],
[
8.24756481,
3.15973068,
5.73485555
],
[
8.24752322,
6.17775668,
8.25488805
]
] |
[
true,
true,
true
] |
Al9Ga23O48
|
Al9Ga23O48
|
A48B23C9
|
[
"Al",
"Ga",
"O"
] |
[
0.1125,
0.2875,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
13,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1068728945591634823426855
|
10687289455916348234268557131991085626427834137543218218110564844204780065016257779788562745942232126965293733238719552401118680034130593710505713834899291
| 2025-04-16T20:48:22
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.175
|
unknown
| 0.04208
| null | null | null | null | null |
CO_2065176419201830637349854
|
206517641920183063734985463878409761017108017767840963722074498596723837979654427323041647535503099344372461028660746343535889832443943886935261508127106
|
2835604647000835867778164081964104372395305879988720021754334576804620144014371381282452846208696771743526351058659541181676598967916859139395064323806300
|
[
[
25.11997946,
-0.02203767,
0.32518147
],
[
0.0020096,
6.25287328,
0.01370188
],
[
-1.40160596,
-0.01324839,
5.7589435
]
] |
[
[
10.95503209,
-0.02111928,
1.14100103
],
[
11.00612375,
3.07065508,
1.14348232
],
[
23.75345,
-0.0077988,
1.59510431
],
[
23.72903309,
3.02759423,
1.60152454
],
[
0.07228805,
0.03617457,
4.64667073
],
[
0.06158487,
3.06322072,
4.66393399
],
[
12.37261187,
-0.03713287,
4.54857514
],
[
12.37235722,
3.06747525,
4.54454001
],
[
4.81059958,
1.48194542,
1.21980707
],
[
4.83981707,
4.74768535,
1.2259205
],
[
17.65282192,
1.52094689,
1.60215568
],
[
17.62171104,
4.64674542,
1.61808822
],
[
6.36324302,
1.46691297,
4.63052454
],
[
6.33220569,
4.73670759,
4.63884426
],
[
19.01223006,
1.51317784,
5.02139721
],
[
18.97542344,
4.64066738,
5.01665081
],
[
9.57404288,
1.50297121,
3.91753719
],
[
9.57373965,
4.65293718,
3.96996138
],
[
22.16574653,
1.54139668,
4.33058612
],
[
22.21398396,
4.59786342,
4.35068968
],
[
1.53653049,
1.54563585,
1.90522831
],
[
1.50952001,
4.63306117,
1.85213229
],
[
14.07983751,
1.51989156,
1.84566301
],
[
14.05382496,
4.64995188,
1.85234137
],
[
3.36167517,
-0.01431595,
3.94136832
],
[
3.41558873,
3.07215295,
4.01443603
],
[
15.90518514,
-0.05651797,
4.2985536
],
[
15.9076536,
3.08654028,
4.30509753
],
[
7.78436163,
-0.00166501,
1.88290047
],
[
7.72137972,
3.07935912,
1.8278338
],
[
20.43952552,
-0.04712955,
2.19565539
],
[
20.44868263,
3.0834853,
2.18201847
],
[
9.65193095,
0.03196852,
2.51699266
],
[
9.75827592,
3.02583635,
2.59781784
],
[
22.32024016,
0.02420393,
2.83204687
],
[
22.32134252,
3.00812258,
2.76627435
],
[
1.48505381,
0.03998812,
3.20056058
],
[
1.31040996,
3.01010864,
3.30159146
],
[
13.80058548,
-0.05043987,
3.42668645
],
[
13.80133099,
3.08595331,
3.42891852
],
[
3.48568929,
1.48894017,
2.45367484
],
[
3.47936328,
4.71738259,
2.5315848
],
[
16.13252966,
1.51968025,
2.74774574
],
[
16.1714238,
4.64354056,
2.71779164
],
[
7.64469194,
1.40190051,
3.34021825
],
[
7.63754973,
4.79211122,
3.2755894
],
[
20.29303445,
1.51760807,
3.60868545
],
[
20.21560709,
4.63964237,
3.55030241
],
[
9.26419738,
0.00689708,
5.06159278
],
[
9.17718099,
3.0214815,
5.075147
],
[
21.87998145,
0.04986462,
5.565435
],
[
21.78460593,
2.95598535,
5.65879084
],
[
1.84585993,
0.02240199,
0.84667029
],
[
1.85335079,
3.02524663,
0.6770834
],
[
14.33557552,
-0.04113268,
0.4600679
],
[
14.31520528,
3.09029382,
0.46432539
],
[
2.96991699,
1.39526372,
5.25823524
],
[
2.94508473,
4.78042244,
5.20290438
],
[
15.56120754,
1.51277383,
5.65110607
],
[
15.6482329,
4.63776849,
5.70559214
],
[
8.11962115,
1.36256881,
0.61065222
],
[
8.13986005,
4.83826521,
0.68019273
],
[
20.67232133,
1.51108982,
1.10834466
],
[
20.77018958,
4.65767541,
1.09053774
],
[
-1.03494801,
1.72290386,
4.31426427
],
[
-0.8475799,
4.51347286,
4.36838082
],
[
11.46959711,
1.51460339,
4.2689052
],
[
11.51666361,
4.64388905,
4.27967128
],
[
11.94997954,
1.51471987,
1.45812545
],
[
11.90371179,
4.65883879,
1.44056151
],
[
24.7542407,
1.56349755,
1.90177638
],
[
24.64678708,
4.58192688,
1.85120969
],
[
5.31247776,
0.03612173,
4.29407016
],
[
5.54390287,
3.04773676,
4.40427809
],
[
18.03724819,
-0.03925452,
4.70118485
],
[
18.03908805,
3.06824153,
4.71514821
],
[
5.86077208,
0.04459653,
1.54242992
],
[
5.62517731,
3.05939293,
1.44306179
],
[
18.55754603,
-0.09703687,
1.89649101
],
[
18.56393832,
3.13647026,
1.89743877
]
] |
[
true,
true,
true
] |
Al12Ga12In8O48
|
Al3Ga3In2O12
|
A12B3C3D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.15,
0.1,
0.6
] |
[
31,
31,
31,
13,
49,
13,
13,
13,
13,
31,
31,
13,
13,
31,
31,
31,
13,
31,
31,
49,
13,
31,
49,
49,
31,
49,
49,
49,
13,
49,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4519716183796848621260550
|
4519716183796848621260550753532243260294552160463441153292386684268144266204579198554393155395922711415017693923868973960939426512444515946262248253206712
| 2025-04-16T16:07:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.5662
|
unknown
| 0.11932
| null | null | null | null | null |
CO_5438114619214110128914397
|
5438114619214110128914397702404574097599717037904340885475237942500347625950601897929720542865357221463389060575942501438923304329445043641917038344270481
|
3898282381092912696522874370365982026517762760959504349302052538383088625134957146074372721498970798211870092265576130053806705289407111182779394190498761
|
[
[
11.38633945,
-0.06308687,
-0.27329388
],
[
5.40914011,
3.05422345,
-0.7346972
],
[
-1.01099625,
-0.44514871,
15.35932422
]
] |
[
[
8.92859011,
0.43240238,
14.54507408
],
[
6.1810012,
0.52977106,
0.26364319
],
[
11.36924622,
0.7951436,
2.04952062
],
[
2.68494102,
1.2875119,
0.58256652
],
[
4.92766778,
-0.97185274,
5.56225423
],
[
1.03877554,
-1.47680923,
4.33444568
],
[
-0.67209247,
-0.49739051,
7.7364043
],
[
8.94322832,
-0.90817476,
4.61344211
],
[
2.00255974,
1.10668053,
7.30557338
],
[
7.73260699,
1.06169353,
6.83302672
],
[
8.84995739,
-0.18724339,
10.88040697
],
[
4.95514356,
-0.51555639,
9.31173699
],
[
3.05461562,
-0.07140169,
12.92296834
],
[
1.22842028,
-0.4367185,
10.21849565
],
[
5.62290112,
1.5163335,
12.38500293
],
[
11.48443087,
1.46988356,
12.19770255
],
[
4.33344442,
0.06255502,
0.07281723
],
[
1.10731016,
0.10206273,
13.82129495
],
[
6.37573173,
1.87112831,
1.47092427
],
[
11.93878784,
1.76891899,
0.12212479
],
[
9.55042643,
0.10785236,
1.04879032
],
[
6.38998662,
0.21709049,
14.05923503
],
[
9.40184325,
1.10290413,
12.639568
],
[
4.05494942,
1.68069248,
13.48689864
],
[
7.15738498,
-0.83804318,
6.15666048
],
[
5.46626314,
-0.29871721,
3.68612621
],
[
9.91182102,
1.10894166,
6.66227085
],
[
3.79262989,
1.14963279,
5.95267563
],
[
0.95063577,
-0.64577706,
6.60510698
],
[
10.8457882,
-0.05609693,
3.99485682
],
[
13.5380913,
1.07091444,
2.36063645
],
[
8.33501985,
1.16911015,
4.44474859
],
[
-0.45189067,
-0.43976071,
11.52446273
],
[
9.00720073,
-0.36216612,
8.71659904
],
[
1.95787762,
1.28826776,
11.36032139
],
[
7.33282552,
1.34457472,
11.0582244
],
[
4.973094,
-0.21079135,
11.48594757
],
[
2.88813164,
-0.300712,
8.85540705
],
[
5.77732913,
1.09303806,
8.18934909
],
[
11.72041532,
0.89673599,
8.52127589
]
] |
[
true,
true,
true
] |
Ga3In13O24
|
Ga3In13O24
|
A24B13C3
|
[
"Ga",
"In",
"O"
] |
[
0.075,
0.325,
0.6
] |
[
49,
31,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4514970473230678180318670
|
4514970473230678180318670764987323943420594975276041432317360235823051715779356057095560145720827882047432543363341712020680675178972077238184131478326359
| 2025-04-16T19:00:55
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.6605
|
unknown
| 0.07676
| null | null | null | null | null |
CO_7384729624615314194864314
|
7384729624615314194864314685290693132011858246807054680681224327389781274034574156817417471282442962482890536140285055139200130470323697115757357043053548
|
7279501551713151170338655276251137121989186039312199270020884698598500574286888095898542346300597080291155450836031900184341586456802490058696611153837191
|
[
[
9.36106893,
-0.00947248,
-0.00735253
],
[
0.0544381,
9.35824182,
-0.08391684
],
[
0.04142677,
0.02435167,
9.39825539
]
] |
[
[
6.9607001,
2.30137158,
6.98154762
],
[
2.43847728,
7.05713237,
6.88941842
],
[
7.1094091,
6.95355802,
2.33107906
],
[
7.02043465,
6.97111021,
6.87651195
],
[
2.4351367,
7.04387921,
2.3191106
],
[
7.03889161,
2.29142335,
2.43179019
],
[
2.42047619,
2.41137546,
6.96705012
],
[
2.42090757,
2.41505581,
2.43659551
],
[
7.04355031,
4.27987757,
4.61245987
],
[
2.4205288,
9.02527524,
-0.08725921
],
[
6.99308634,
4.89000279,
-0.02667679
],
[
4.66979913,
7.07464215,
4.29314811
],
[
0.07008506,
2.35519039,
9.11476553
],
[
0.14832206,
7.11899112,
4.87264369
],
[
4.33836472,
4.65626805,
6.99103329
],
[
9.10606591,
-0.01245507,
2.40907304
],
[
4.93351095,
0.01047894,
6.98294353
],
[
2.44482487,
5.10574668,
4.64191572
],
[
6.95653948,
0.27134905,
0.03797744
],
[
2.45375185,
4.38189673,
-0.012345
],
[
4.70721703,
2.36012959,
5.04744926
],
[
0.12455472,
6.94526179,
0.26966104
],
[
-0.01529317,
2.30966262,
4.30521533
],
[
5.02547688,
4.6607642,
2.3748739
],
[
0.36368189,
0.0421945,
6.94700493
],
[
4.35179542,
0.05065939,
2.43828604
],
[
2.35035244,
0.42582769,
4.68147534
],
[
4.69731496,
2.36399707,
0.39650908
],
[
0.46718954,
4.66948089,
2.3830355
],
[
7.06670123,
9.10460242,
4.60213556
],
[
4.69323175,
6.93395755,
8.98114847
],
[
9.14458008,
4.66838215,
6.9005661
],
[
5.69193507,
3.62224372,
6.13421601
],
[
3.63780729,
8.29419846,
7.61565105
],
[
8.44650823,
5.54542926,
1.38681301
],
[
5.71064345,
5.54866881,
7.8723225
],
[
6.02507261,
5.69332744,
3.69677681
],
[
7.7995685,
3.53048482,
8.28306044
],
[
1.55996959,
8.33816354,
5.60417942
],
[
8.08087821,
5.80045963,
5.35773997
],
[
3.72434462,
6.20067082,
5.65645684
],
[
8.53042692,
8.0235035,
3.5571772
],
[
5.58513783,
1.43391221,
8.25267802
],
[
5.64646423,
8.01555269,
5.60624707
],
[
3.64128018,
5.77814941,
3.15337584
],
[
5.71540386,
1.07843817,
1.66001783
],
[
1.30803732,
3.67621532,
7.88286588
],
[
3.70271266,
3.65860945,
1.58336884
],
[
3.21526384,
3.69530568,
5.75017589
],
[
1.67065604,
5.82626738,
1.01924994
],
[
7.88047418,
1.08345343,
3.72079496
],
[
1.59696789,
3.67836522,
3.69788556
],
[
5.73280689,
3.14364628,
3.61900081
],
[
1.08517477,
1.63721082,
5.69190275
],
[
3.82167817,
7.8658731,
1.09462296
],
[
3.66486378,
1.5568249,
3.67947125
],
[
1.17953891,
8.29199672,
1.57146182
],
[
8.3647529,
3.53362715,
3.17222822
],
[
3.65309842,
1.17401381,
6.20977061
],
[
1.05778929,
1.15583113,
3.17281156
],
[
1.59758483,
1.13485115,
8.12551077
],
[
3.29097195,
8.33004534,
3.54425547
],
[
6.25997279,
3.51434779,
1.15710604
],
[
3.2268236,
1.15230866,
1.23476299
],
[
8.35710148,
1.40901096,
1.30452215
],
[
3.74278315,
3.27182068,
8.31214031
],
[
1.17439268,
6.25230023,
3.55826101
],
[
1.24233462,
3.24249371,
1.17491876
],
[
8.28431643,
0.99614862,
7.80891204
],
[
1.25843578,
5.88376941,
6.00124876
],
[
5.78604729,
8.42170992,
3.22369146
],
[
8.36188795,
8.39682858,
5.9326553
],
[
8.14240953,
8.21532096,
0.96264636
],
[
6.09867935,
1.05959996,
5.69865088
],
[
3.21024593,
5.7987527,
8.16271882
],
[
6.00301476,
8.22672477,
8.2615381
],
[
1.0677008,
7.80905126,
8.1366481
],
[
5.65329367,
5.95171268,
1.02661041
],
[
8.26958008,
3.08929684,
5.65407053
],
[
8.33697612,
6.10375772,
8.3376471
]
] |
[
true,
true,
true
] |
Al16Ga10In6O48
|
Al8Ga5In3O24
|
A24B8C5D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2,
0.125,
0.075,
0.6
] |
[
31,
13,
49,
49,
13,
13,
13,
13,
31,
49,
31,
13,
49,
13,
13,
13,
13,
13,
49,
31,
13,
31,
13,
13,
31,
13,
31,
31,
31,
13,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4956768471296446545985627
|
4956768471296446545985627761635967413105818719330665299484743446709417922320029499909558581264355377913850403082881961750982844998749809740226384142719388
| 2025-04-16T21:22:14
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.532
|
unknown
| 0.12152
| null | null | null | null | null |
CO_2892408370005090503462537
|
2892408370005090503462537071222640091569805668387110380854245986461130985085727793889468979088973995657279131042374294853406858344227107382233288268771222
|
3232278200923728234493874064868303093020352365403970517461626891014450827216223831069098468461261381304596386983040265921749505838609934810744030139280936
|
[
[
22.3939525,
-0.03285621,
1.10212144
],
[
-0.18776165,
6.35841598,
0.48332443
],
[
-2.4478898,
0.23588838,
6.47766142
]
] |
[
[
9.25945053,
0.30371308,
1.64710096
],
[
9.30353878,
3.5536431,
1.63467128
],
[
20.53219647,
-0.01081249,
2.34467157
],
[
20.47185831,
3.25466898,
2.54503026
],
[
-0.67027885,
0.53332109,
5.92536993
],
[
-0.44264418,
3.97864782,
5.40839199
],
[
10.40648289,
-0.36698825,
6.05099409
],
[
10.48658867,
2.79632538,
5.96822883
],
[
3.72390403,
1.08182954,
1.60805711
],
[
3.87860928,
4.30951035,
1.32243181
],
[
14.94780106,
2.21453542,
2.09202661
],
[
14.82892987,
5.40254778,
2.12127036
],
[
4.80569374,
1.13835228,
5.91618416
],
[
4.89986676,
4.39145724,
5.90449235
],
[
16.1090772,
1.69795499,
6.37126204
],
[
16.13872362,
4.97235646,
6.63248057
],
[
7.77257842,
1.20093748,
4.66918095
],
[
7.88535744,
4.44010628,
4.85991065
],
[
19.14242765,
2.05363418,
5.69781127
],
[
18.98476809,
5.24694974,
5.79684594
],
[
0.79757398,
1.3394907,
2.72991183
],
[
1.07264289,
4.83168004,
2.56151333
],
[
11.83352054,
1.89061136,
2.91270651
],
[
11.76284677,
5.01296995,
3.27025329
],
[
2.23341512,
-0.32880811,
4.53320536
],
[
2.41260885,
3.09605632,
4.4403867
],
[
13.39756782,
0.19074416,
4.78545229
],
[
13.46819114,
3.367916,
5.06969803
],
[
6.34890786,
-0.25257765,
2.58797165
],
[
6.35703926,
2.93951666,
2.86378566
],
[
17.73496722,
0.7001329,
3.34662842
],
[
17.60946631,
3.9131452,
3.63261873
],
[
8.10545251,
-0.25041837,
3.57919086
],
[
8.04728932,
2.85195853,
4.0331796
],
[
19.41965317,
0.38398535,
4.22374525
],
[
19.42982452,
3.83494522,
4.56159265
],
[
0.64576871,
-0.34300576,
3.51592218
],
[
0.6725007,
3.07934226,
3.65751217
],
[
11.73596708,
0.25177383,
3.591782
],
[
11.67770699,
3.31812831,
4.0139012
],
[
2.543469,
1.44244851,
3.48060765
],
[
2.6546442,
4.72184796,
3.64982211
],
[
13.76911923,
1.84676093,
4.08885756
],
[
13.53277556,
5.03018106,
4.28439951
],
[
6.05536733,
1.27072981,
3.53661785
],
[
6.05872979,
4.45085717,
3.9270144
],
[
17.32010112,
2.17688803,
4.373498
],
[
17.23533018,
5.34376579,
4.70974713
],
[
6.61290156,
0.99605417,
6.01070441
],
[
6.96749704,
4.25460067,
6.3887397
],
[
17.98738056,
0.38646604,
6.58944892
],
[
18.10602258,
3.82678126,
6.83365855
],
[
1.66681557,
0.35155334,
1.26776476
],
[
2.11085391,
4.031222,
1.18516416
],
[
12.92484762,
-1.20121975,
1.27810268
],
[
12.94424254,
1.99523168,
1.55297766
],
[
1.13026383,
0.69525245,
5.85809126
],
[
1.66795582,
4.31270117,
5.94876498
],
[
12.46321232,
3.2206798,
6.54156342
],
[
11.98791303,
6.38795083,
6.60704469
],
[
7.21361325,
0.52094213,
1.20484912
],
[
7.50098286,
3.59862244,
1.58800107
],
[
18.83004504,
1.54343133,
2.02633741
],
[
18.70260679,
4.67136341,
2.30568478
],
[
-1.3877755,
2.09017516,
5.45276171
],
[
-1.8316754,
5.57153056,
5.61518015
],
[
9.4034906,
1.03502792,
5.60503125
],
[
9.55332847,
4.61507126,
5.63417707
],
[
10.21322573,
2.08978728,
2.06345136
],
[
10.0996322,
4.90547768,
2.46238709
],
[
21.72701283,
1.63408883,
2.84127078
],
[
21.7701309,
4.82582217,
2.92869994
],
[
3.95665134,
-0.24255304,
5.22305333
],
[
3.91379643,
2.62463415,
5.433689
],
[
14.89045813,
0.1048597,
5.88467384
],
[
15.05589711,
3.3799572,
5.94828769
],
[
4.87525482,
-0.63450934,
1.57914019
],
[
4.76478633,
2.88595414,
1.89844775
],
[
16.2035062,
0.59574966,
2.33875299
],
[
16.06273981,
3.85435092,
2.65790822
]
] |
[
true,
true,
true
] |
Al20In12O48
|
Al5In3O12
|
A12B5C3
|
[
"Al",
"In",
"O"
] |
[
0.25,
0.15,
0.6
] |
[
49,
13,
49,
49,
13,
49,
13,
49,
49,
13,
49,
49,
13,
49,
49,
49,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4789673328918338307351263
|
4789673328918338307351263105445716262218462920753028148801496104160561427314700883770724180500105177101651855745523157450778338156947280199017917700538316
| 2025-04-16T16:56:48
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.1107
|
unknown
| 0.0936
| null | null | null | null | null |
CO_5002725964285603526443388
|
5002725964285603526443388324958456571398880572914636319126665393273275347525665834567763348640258694947167810347594728651493664603358653542738337271143119
|
11373864096092405258510969465054387178133500036382518504742937725188493861632798428877296906231333938615393444496484303030346432130386626457654170409719457
|
[
[
10.39683092,
0.02035469,
0.32915108
],
[
-0.02513686,
8.88052504,
-0.05043655
],
[
0.09174223,
-0.12680414,
9.77978083
]
] |
[
[
1.64889788,
7.5092811,
6.6083225
],
[
6.65745051,
7.71036876,
7.14341596
],
[
3.62705132,
1.26755796,
2.03051575
],
[
8.59699451,
1.44026076,
2.2437887
],
[
0.9282831,
3.17281528,
1.98436975
],
[
6.01357043,
3.01794702,
2.15705813
],
[
3.9999378,
5.6648164,
7.00892326
],
[
9.49939136,
5.86600856,
6.9253702
],
[
0.96198415,
6.0532403,
-0.21177776
],
[
6.1583908,
5.97687067,
0.32824843
],
[
4.25946821,
2.91720051,
4.97481981
],
[
9.52582306,
2.89132122,
5.17489814
],
[
1.72241603,
1.35064751,
4.83904566
],
[
6.87942686,
1.39480911,
5.07239753
],
[
3.82789486,
7.3162983,
10.06703037
],
[
8.80790617,
7.34961305,
9.96585043
],
[
0.91520059,
0.13225081,
9.69438084
],
[
6.34094564,
0.25172941,
9.96621991
],
[
4.27670224,
8.61108473,
4.85279869
],
[
9.57557881,
8.76241113,
5.05241499
],
[
1.77856246,
4.50624681,
4.78674655
],
[
6.94384156,
4.58564235,
5.00906013
],
[
3.60146834,
4.10182758,
9.92599888
],
[
8.78379292,
3.98398071,
9.96363819
],
[
3.79031151,
0.97459392,
7.72740475
],
[
8.8203335,
1.08795517,
7.8305194
],
[
1.78517732,
7.43469752,
2.76563081
],
[
6.89210668,
7.60592166,
2.92024097
],
[
4.44849703,
5.71089481,
3.0756995
],
[
9.4925057,
5.83181433,
2.96557939
],
[
1.04821657,
3.03692601,
7.5007563
],
[
6.31144159,
3.06169992,
7.77537977
],
[
4.61858076,
5.88848942,
9.01739796
],
[
9.70292635,
5.89105047,
9.00470011
],
[
0.87395431,
2.85171808,
3.98501859
],
[
5.91455551,
2.81535736,
3.95370029
],
[
3.44869838,
1.28868055,
3.85335926
],
[
8.57789105,
1.39211054,
4.06129296
],
[
1.86335555,
7.34107382,
8.41926043
],
[
7.04790845,
7.38533675,
9.20667687
],
[
2.61020065,
0.02906003,
5.96911378
],
[
8.00365708,
0.20405824,
6.31139544
],
[
2.72328697,
8.77028883,
1.24092949
],
[
7.69695081,
8.96226932,
1.37714189
],
[
5.15514721,
4.53292415,
1.64773828
],
[
10.40270634,
4.71435717,
1.3009713
],
[
0.11371378,
4.17831916,
5.90404299
],
[
5.13849125,
4.13501691,
6.19478292
],
[
0.01707026,
7.3679674,
0.89049133
],
[
5.172654,
7.10583818,
1.45569293
],
[
5.07282726,
1.46562008,
6.02218964
],
[
10.24136416,
1.44646943,
6.19393014
],
[
2.53557497,
2.84283774,
5.82248057
],
[
7.708604,
2.7822393,
6.09742884
],
[
2.51765191,
6.17377476,
0.97186982
],
[
7.86237058,
6.19132415,
1.3782694
],
[
4.7647167,
7.55803978,
6.36259901
],
[
10.39995842,
7.60280773,
6.2971772
],
[
-0.18399489,
1.57905311,
1.26176967
],
[
5.32815163,
1.48109998,
1.47790954
],
[
2.82567049,
2.72762124,
1.45492074
],
[
7.71814993,
2.90074884,
1.70672901
],
[
2.20127393,
5.88734504,
6.03015479
],
[
7.5025461,
5.88702327,
6.57701763
],
[
1.90521867,
1.42874004,
8.46811708
],
[
7.0987246,
1.21632577,
8.61744028
],
[
3.66460466,
7.2616072,
3.7231249
],
[
8.76408576,
7.49524474,
3.9815606
],
[
1.0365206,
5.5737501,
3.47933417
],
[
6.03064588,
5.92839063,
3.81037938
],
[
4.45823278,
2.76814151,
8.60366111
],
[
9.47020839,
2.64669868,
8.5162271
],
[
4.7408003,
-0.25678394,
9.16063912
],
[
9.47792085,
-0.19902324,
8.91173028
],
[
0.79354898,
8.97243565,
3.79602744
],
[
5.97538988,
8.91838925,
4.20058954
],
[
3.50952475,
4.38499286,
3.99124443
],
[
8.81067065,
4.21106794,
4.11280213
],
[
1.91060164,
4.55580962,
8.66648183
],
[
6.94922012,
4.47858953,
9.16464858
]
] |
[
true,
true,
true
] |
Al18In14O48
|
Al9In7O24
|
A24B9C7
|
[
"Al",
"In",
"O"
] |
[
0.225,
0.175,
0.6
] |
[
13,
49,
13,
13,
49,
13,
49,
49,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
49,
49,
49,
49,
13,
49,
49,
13,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4797328510382229629451205
|
4797328510382229629451205560015741716416419790658680289812201827466338714992841546446999145603517632225377272038909426150230163995761812716622089893213768
| 2025-04-16T17:08:25
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2793
|
unknown
| 0.09344
| null | null | null | null | null |
CO_4850070812144174725200287
|
485007081214417472520028701290635948867299652202768515071961587218887965645819756999658635346122083492573127008647482411682363339651961462012271415787709
|
7072694972353371535583099621703813856280017074213010365179529392778365544723835402216374631293012662793285850407079000336207136153909262108525375867439890
|
[
[
10.68369927,
0.08342201,
-0.13327687
],
[
-0.04880756,
9.2779048,
-0.01745528
],
[
-0.0751493,
0.06683517,
9.57724864
]
] |
[
[
1.60226728,
7.96961156,
6.4293239
],
[
6.89284309,
8.05609482,
6.35979423
],
[
3.79954763,
1.32464197,
1.63860477
],
[
8.96821707,
1.54364585,
1.51975549
],
[
1.10658901,
3.33347267,
1.79230185
],
[
6.29889862,
3.31072657,
1.64668285
],
[
4.1646744,
6.0494075,
6.53676007
],
[
9.64490481,
6.14707604,
6.47226764
],
[
1.01376269,
6.1553819,
0.02054606
],
[
6.30268761,
6.14729769,
-0.04706719
],
[
4.26574018,
3.21753042,
4.724268
],
[
9.61416525,
3.29924297,
4.73790933
],
[
1.6285861,
1.54768431,
4.83983286
],
[
7.02918651,
1.65675671,
4.67778094
],
[
3.58923325,
7.89263204,
9.51520322
],
[
8.92651985,
7.92766256,
9.42893917
],
[
0.92652939,
0.31039845,
9.57091332
],
[
6.28059717,
0.35942777,
9.41436294
],
[
4.31407049,
9.06018278,
4.68213584
],
[
9.48709711,
8.95370267,
4.43992292
],
[
1.4575213,
5.10772167,
4.63168367
],
[
7.00835986,
5.052001,
4.52546938
],
[
3.66132488,
4.28674844,
9.41389961
],
[
8.83052068,
4.56639671,
9.34648787
],
[
3.4526673,
1.53564386,
7.58465544
],
[
9.03395393,
1.5395225,
7.45547646
],
[
1.58590461,
7.87704251,
2.65634018
],
[
6.76282479,
8.00313545,
2.5885537
],
[
4.05000257,
6.18245817,
2.87573971
],
[
9.54085277,
6.04429957,
2.54482955
],
[
0.91853109,
3.26256759,
7.54470265
],
[
6.27630159,
3.18918357,
7.38328461
],
[
4.26215196,
6.03434813,
8.43916955
],
[
9.77025389,
6.1509756,
8.26477914
],
[
0.81951016,
3.37641448,
3.91192979
],
[
6.13574612,
3.21168277,
3.52822691
],
[
3.54951051,
1.39441664,
3.74108053
],
[
8.80874024,
1.63021714,
3.65133692
],
[
1.66024229,
7.97892125,
8.53338687
],
[
6.97724083,
7.99773516,
8.43928316
],
[
2.98929352,
0.24874813,
6.13382749
],
[
8.13937591,
0.41850104,
5.95016969
],
[
2.38227116,
9.14068486,
1.21904583
],
[
7.76533131,
9.11799376,
1.2087484
],
[
5.17364521,
4.64852992,
0.99694295
],
[
10.46362376,
4.89487207,
1.09394586
],
[
0.01724717,
4.74054388,
5.94326674
],
[
5.30883678,
4.71076688,
5.92188376
],
[
0.19365118,
7.83736053,
1.17288008
],
[
5.54347645,
7.91021831,
1.10633426
],
[
5.43510625,
1.73710042,
5.85517498
],
[
10.46213995,
1.97104271,
5.95328522
],
[
2.65677354,
2.8352388,
6.21702343
],
[
7.86072244,
3.17959319,
5.6957256
],
[
2.836691,
6.3999368,
1.37524613
],
[
8.26051054,
6.16723046,
0.96986317
],
[
4.92411539,
7.67306635,
5.95532053
],
[
10.29953505,
7.72163931,
5.98837568
],
[
0.30651707,
1.48073287,
1.28011554
],
[
5.76199073,
1.58488094,
1.19147399
],
[
3.05989911,
3.2035584,
1.25249771
],
[
8.0681061,
3.34595143,
1.12408962
],
[
2.37405482,
6.06907899,
5.98907911
],
[
7.96631129,
6.32077514,
5.93757498
],
[
1.8475998,
1.47545614,
8.46242576
],
[
7.31779732,
1.58057318,
8.3426852
],
[
3.31538826,
7.80628736,
3.60260441
],
[
8.45889915,
7.55003991,
3.26210953
],
[
0.65459543,
6.29260794,
3.48192176
],
[
5.91090151,
6.40575075,
3.23269657
],
[
4.32902886,
3.02690721,
8.29814309
],
[
9.68987152,
3.18400587,
8.30468033
],
[
4.48443597,
0.32247055,
8.60095253
],
[
9.96473264,
0.27710331,
8.54327497
],
[
0.7999713,
9.09654901,
3.96194349
],
[
6.14682955,
9.21574544,
3.88025412
],
[
3.13949407,
4.79254919,
3.80799268
],
[
8.87623261,
4.66145012,
3.61645608
],
[
1.95586141,
4.59897219,
8.80235368
],
[
7.20727344,
4.78266857,
8.36840181
]
] |
[
true,
true,
true
] |
Al6Ga11In15O48
|
Al6Ga11In15O48
|
A48B15C11D6
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.075,
0.1375,
0.1875,
0.6
] |
[
49,
49,
49,
49,
49,
31,
31,
13,
49,
49,
49,
31,
49,
31,
49,
49,
13,
31,
31,
49,
13,
49,
13,
31,
13,
31,
31,
13,
31,
31,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4795017232647956304318592
|
4795017232647956304318592388993655492689585199316071786831430131327894500342474963540892416197698395400779121405653243309505941633706270465802406272941003
| 2025-04-16T18:14:38
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.8312
|
unknown
| 0.01692
| null | null | null | null | null |
CO_4488895687843925419694847
|
4488895687843925419694847198976555842866961812536574661971158093022343650261718161604496849993371622374923149469372580557410438513452599715481348626816654
|
13195634198368362364423558268251182657231508703406840197478837543334403570341230764114623935636943417344977797022217767952342706899601695393694344639771887
|
[
[
4.888417,
-0.016466,
-0.011134
],
[
0.028117,
8.40175,
-0.004084
],
[
0.020087,
0.002921,
9.0342
]
] |
[
[
0.918293,
5.543471,
0.03567
],
[
4.007389,
2.843436,
4.547198
],
[
1.558331,
1.34204,
4.553152
],
[
3.367585,
7.044993,
0.029592
],
[
3.373466,
1.281553,
7.065559
],
[
1.563691,
7.106376,
2.549383
],
[
4.002379,
5.479032,
2.544875
],
[
0.934564,
2.908986,
7.069787
],
[
1.616775,
7.118032,
6.27454
],
[
3.317083,
1.270229,
1.756454
],
[
0.878294,
2.917983,
1.761098
],
[
4.055456,
5.470383,
6.269881
],
[
0.867497,
0.260201,
8.981661
],
[
4.078376,
8.129316,
4.453421
],
[
1.621656,
4.457159,
4.460827
],
[
3.323843,
3.932203,
8.974079
],
[
4.161498,
5.541105,
8.065092
],
[
0.779926,
2.847857,
3.556795
],
[
3.219247,
1.341854,
3.552076
],
[
1.722311,
7.047122,
8.069863
],
[
2.563769,
0.091355,
5.685425
],
[
2.367593,
8.296421,
1.164905
],
[
4.798216,
4.283249,
1.161151
],
[
0.132791,
4.104516,
5.689094
],
[
4.834911,
6.969668,
5.729732
],
[
0.09647,
1.418147,
1.226037
],
[
2.54525,
2.774756,
1.219761
],
[
2.386141,
5.613058,
5.735991
],
[
0.13021,
6.924902,
1.107919
],
[
4.800871,
1.463064,
5.617014
],
[
2.360572,
2.71797,
5.621699
],
[
2.569954,
5.670038,
1.103078
],
[
1.699078,
1.41514,
7.840486
],
[
3.241463,
6.973627,
3.317288
],
[
0.792665,
5.617662,
3.323549
],
[
4.147858,
2.770986,
7.834264
],
[
4.139411,
-0.001756,
8.125888
],
[
0.802421,
8.390578,
3.612264
],
[
3.23259,
4.200843,
3.608782
],
[
1.709208,
4.188082,
8.129279
]
] |
[
true,
true,
true
] |
Al16O24
|
Al2O3
|
A3B2
|
[
"Al",
"O"
] |
[
0.4,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 2
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4796001845804090572046716
|
4796001845804090572046716094097906061793632995359832873531072857605873380879743477074568501042955767716118340955355511974016796199365506593669495057577688
| 2025-04-16T20:03:00
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.26
|
unknown
| 0.02716
| null | null | null | null | null |
CO_3195092208270247570260948
|
3195092208270247570260948713626571959644497981498187052442680277490376569802310942878779259377907909706810047860527512203572615979064570347979241562589702
|
5150466837628764584274873599657031233518764058923404620303241607279081439887185725208765441729371818219191902276373603179231138441091080468446972364732488
|
[
[
26.38465354,
0.01482361,
0.0628939
],
[
-0.00373534,
6.56056071,
-0.00222601
],
[
-1.26986716,
0.00142734,
5.96200487
]
] |
[
[
11.76655493,
-0.05229013,
1.28081511
],
[
11.76470692,
3.22451745,
1.27969853
],
[
24.94868636,
-0.02478932,
1.31018244
],
[
24.94684601,
3.21182795,
1.30912214
],
[
0.10286824,
-0.0823278,
4.67651173
],
[
0.10097603,
3.24393221,
4.67542898
],
[
13.40489669,
-0.05303023,
4.78639212
],
[
13.40302307,
3.22960509,
4.78527185
],
[
5.16738204,
1.58241526,
1.1179828
],
[
5.03641107,
4.86262241,
1.18087629
],
[
18.47862266,
1.58980076,
1.28848664
],
[
18.42349609,
4.87005363,
1.31402055
],
[
6.69124054,
1.58450933,
4.69949933
],
[
6.62506671,
4.86477157,
4.73448744
],
[
20.08694861,
1.59199188,
4.83471707
],
[
20.02807154,
4.87225479,
4.85958246
],
[
10.33088185,
1.58632723,
4.1562258
],
[
10.32634378,
4.86661162,
4.15168223
],
[
23.54414967,
1.593777,
4.23477489
],
[
23.47943347,
4.87401293,
4.24629672
],
[
1.56144095,
1.58060117,
1.75009392
],
[
1.48604635,
4.86086888,
1.752681
],
[
14.82413505,
1.58805433,
1.93310565
],
[
14.82637767,
4.86833208,
1.90646957
],
[
3.49297063,
-0.06361838,
3.97707747
],
[
3.49108674,
3.2285322,
3.9759265
],
[
16.93786225,
-0.06543156,
4.14055502
],
[
16.93599035,
3.24535609,
4.13942039
],
[
8.27008341,
-0.06535506,
1.89827899
],
[
8.26822785,
3.23417236,
1.89713389
],
[
21.56534793,
-0.05980094,
1.99879627
],
[
21.56345723,
3.24343879,
1.99767733
],
[
10.42136501,
-0.02631714,
2.61732618
],
[
10.41951685,
3.1980602,
2.61622287
],
[
23.66073289,
0.03327533,
2.72048391
],
[
23.65896059,
3.15328849,
2.71946716
],
[
1.37970595,
-0.16897496,
3.25612659
],
[
1.37772471,
3.33085236,
3.25500213
],
[
14.74497451,
-0.07885017,
3.44759831
],
[
14.74306856,
3.25584948,
3.44645111
],
[
3.60138428,
1.58204192,
2.50974481
],
[
3.58889146,
4.862293,
2.41730648
],
[
16.9448557,
1.58950963,
2.67746975
],
[
17.02685976,
4.86981222,
2.60894649
],
[
8.10841551,
1.58480919,
3.42903071
],
[
8.21987884,
4.86512431,
3.39012236
],
[
21.49738745,
1.59230837,
3.56746725
],
[
21.40352175,
4.87250979,
3.53279552
],
[
9.97068324,
-0.04711324,
5.46800184
],
[
9.96879158,
3.22026953,
5.46688411
],
[
23.21746435,
0.07808694,
5.45664972
],
[
23.2157363,
3.10994036,
5.45565069
],
[
1.8283124,
-0.18220785,
0.53324121
],
[
1.82628444,
3.3429113,
0.53209478
],
[
15.19463635,
-0.04911192,
0.60231319
],
[
15.19276121,
3.22470986,
0.60119894
],
[
2.98422898,
1.58261107,
5.24891539
],
[
3.32050061,
4.86310849,
5.34081663
],
[
16.48363299,
1.59013384,
5.36684083
],
[
16.6247494,
4.87053634,
5.49740004
],
[
8.44372986,
1.58402953,
0.5390088
],
[
8.73293724,
4.86452922,
0.62872589
],
[
21.76125848,
1.59146979,
0.67627504
],
[
21.97164505,
4.87185067,
0.63632234
],
[
-0.82127162,
1.58019672,
4.46518193
],
[
-0.80835372,
4.860458,
4.40336348
],
[
12.49803849,
1.58766752,
4.50568989
],
[
12.4778334,
4.86794242,
4.52259306
],
[
12.67949671,
1.58671629,
1.54753845
],
[
12.6616665,
4.86698224,
1.55649173
],
[
25.84710274,
1.59411634,
1.59128954
],
[
25.86110714,
4.87439004,
1.51059187
],
[
5.63472682,
0.08030747,
4.4014499
],
[
5.632953,
3.0873,
4.40064713
],
[
19.12256524,
-0.03851921,
4.57868069
],
[
19.1206938,
3.22123304,
4.57760198
],
[
6.11252751,
-0.2041461,
1.5141965
],
[
6.11045266,
3.37030402,
1.51319296
],
[
19.44050242,
-0.1795185,
1.66602943
],
[
19.43846545,
3.36048499,
1.66486837
]
] |
[
true,
true,
true
] |
Ga15In17O48
|
Ga15In17O48
|
A48B17C15
|
[
"Ga",
"In",
"O"
] |
[
0.1875,
0.2125,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
49,
31,
49,
31,
31,
49,
31,
31,
49,
49,
31,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4508662417220353378266948
|
4508662417220353378266948043431891500035566457068950173193086945079246739808858064182787895067425423381994701649194912659029613288601236115117213011884149
| 2025-04-16T16:31:33
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.721
|
unknown
| 0.08984
| null | null | null | null | null |
CO_9148859475167412582375511
|
9148859475167412582375511634069032502668498951383931169553193019927254128013597998731739594134580958514955667642656863038959841214842575514020830373444121
|
4426641202487305136595814003197814382061652226053914380222959893302636224014391690395353453711911748122439213403428566358266094153252234941570163591226671
|
[
[
25.17170857,
0.0256311,
0.18049189
],
[
-0.01570997,
6.28648763,
0.02650187
],
[
-1.29606881,
-0.01381406,
5.784704
]
] |
[
[
11.12105725,
-0.01553714,
1.26467177
],
[
11.10564881,
3.13486269,
1.28758849
],
[
23.93013007,
0.01903586,
1.16170824
],
[
23.88159116,
3.1009097,
1.19599953
],
[
0.13152919,
0.0152471,
4.66886457
],
[
0.13195265,
3.05186399,
4.7086544
],
[
12.57778018,
-0.01840043,
4.64144629
],
[
12.59271756,
3.16269088,
4.66445444
],
[
5.09512213,
1.54883994,
1.47384465
],
[
5.1583122,
4.69454967,
1.48652943
],
[
17.46588918,
1.55493227,
1.16857511
],
[
17.35400127,
4.69243658,
1.17579718
],
[
6.62556703,
1.54842353,
4.86303757
],
[
6.56784364,
4.69157415,
4.8729893
],
[
18.75685923,
1.55583354,
4.53264424
],
[
18.7912786,
4.6863966,
4.53834536
],
[
9.72247839,
1.59317768,
4.08080519
],
[
9.67902507,
4.67343893,
4.16610692
],
[
22.08216225,
1.56016537,
3.84752396
],
[
22.18068895,
4.68813949,
3.85612895
],
[
1.708759,
1.54180205,
1.93810007
],
[
1.72461159,
4.66402109,
1.9113369
],
[
14.06941812,
1.58159146,
1.9141572
],
[
14.1023698,
4.68236521,
1.91612284
],
[
3.58746499,
-0.01410347,
4.2023458
],
[
3.56580254,
3.09634324,
4.22445784
],
[
15.96839728,
-0.04949115,
3.96743222
],
[
15.94379653,
3.1470276,
4.00908128
],
[
7.97957898,
0.00880029,
2.04978373
],
[
7.96551218,
3.10178998,
2.02434418
],
[
20.28478008,
-0.07088167,
1.63410625
],
[
20.23548727,
3.17024465,
1.72631752
],
[
9.90630347,
0.05054967,
2.63815161
],
[
9.84805475,
3.05979996,
2.63329156
],
[
22.18481667,
0.00371088,
2.35174573
],
[
22.11365763,
3.11328756,
2.3380986
],
[
1.52876546,
0.08793894,
3.38852923
],
[
1.47262041,
2.99392997,
3.46384034
],
[
14.12014047,
-0.15847098,
3.30232791
],
[
13.91309393,
3.23133487,
3.40648685
],
[
3.63073622,
1.55912155,
2.55353803
],
[
3.79427451,
4.68037397,
2.68304776
],
[
16.09344806,
1.52817918,
2.7002861
],
[
16.10612455,
4.66723729,
2.5282591
],
[
7.87368007,
1.53747538,
3.53600718
],
[
7.84233551,
4.70811259,
3.47024214
],
[
19.96790218,
1.6207082,
3.17198942
],
[
20.05546962,
4.6442639,
3.20398951
],
[
9.50599759,
0.03722104,
5.2695152
],
[
9.34877288,
3.06839379,
5.32134901
],
[
21.74309361,
-0.03445537,
5.1547039
],
[
21.73543748,
3.12835934,
5.17436331
],
[
1.92821055,
0.12788852,
0.69422319
],
[
1.90173242,
2.94424262,
0.66369408
],
[
14.53480429,
-0.11732618,
0.74939823
],
[
14.38662267,
3.24362721,
0.59030062
],
[
3.2912454,
1.53252755,
5.5809384
],
[
3.27013081,
4.68216762,
5.60622295
],
[
15.5077511,
1.48072917,
5.0361683
],
[
15.68109607,
4.74144116,
5.19397623
],
[
8.23215597,
1.54635366,
0.83597585
],
[
8.26660237,
4.71295502,
0.89964888
],
[
20.40895811,
1.60272596,
0.53471561
],
[
20.57610436,
4.64532143,
0.5029018
],
[
-0.91193629,
1.58897427,
4.46238819
],
[
-0.79223246,
4.6231514,
4.61023574
],
[
11.57831247,
1.74109729,
4.36045708
],
[
11.55572131,
4.53743474,
4.32698036
],
[
11.96424773,
1.55796326,
1.51503369
],
[
12.00860309,
4.70670993,
1.51857111
],
[
24.99345043,
1.56484361,
1.95185088
],
[
24.76578224,
4.6986809,
2.0682788
],
[
5.71340485,
0.03762462,
4.57332591
],
[
5.70766302,
3.05728368,
4.58979039
],
[
17.87031449,
-0.02856608,
4.30956559
],
[
17.88203835,
3.12582278,
4.32690636
],
[
5.98831421,
-0.00680978,
1.75278595
],
[
5.98829149,
3.10867599,
1.75813036
],
[
18.38840006,
-0.20891326,
1.48673565
],
[
18.41140784,
3.31692603,
1.46010049
]
] |
[
true,
true,
true
] |
Al14Ga8In10O48
|
Al7Ga4In5O24
|
A24B7C5D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1,
0.125,
0.6
] |
[
13,
13,
49,
49,
31,
13,
49,
13,
13,
13,
49,
13,
13,
31,
13,
13,
13,
31,
49,
49,
13,
49,
49,
31,
49,
49,
13,
31,
31,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_4499866823954040020841743
|
4499866823954040020841743695033560121641171749415397271174167235641909588497610082114971253551220809576497839832956154611657284704292899679627544722536502
| 2025-04-16T19:57:47
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6068
|
unknown
| 0.09368
| null | null | null | null | null |
CO_8362581288722697997386034
|
8362581288722697997386034920018275301500484499630922585509419433694949602559305995657997011856462521994747785862446384007186791122979478308997080113868234
|
10848117980061167961564939155350693272096595636395110592247998386038583382118976100483131838546618855074331967828508612618042147870005226408001336548139334
|
[
[
10.75100766,
-0.16521526,
-0.01817412
],
[
-0.03963492,
8.94017651,
0.03625249
],
[
-0.05661288,
-0.19584762,
9.84312537
]
] |
[
[
1.69818044,
7.34441756,
6.79983214
],
[
7.0437341,
7.31230409,
6.8460462
],
[
3.56486221,
1.27643345,
1.9762794
],
[
8.87759614,
1.28195055,
1.98005509
],
[
0.91780471,
3.39841874,
2.01241217
],
[
6.09808436,
3.11817863,
1.98738039
],
[
4.35905468,
5.44867317,
6.80237701
],
[
9.70141705,
5.36510084,
6.74553285
],
[
0.82426223,
6.08028328,
0.02113807
],
[
6.19926879,
5.92062587,
0.0807257
],
[
4.54432471,
2.75711344,
4.88942446
],
[
9.92365023,
2.65533451,
5.15580582
],
[
1.8304039,
1.22613275,
4.9796508
],
[
7.28014096,
1.07348184,
5.0022874
],
[
3.46062689,
7.30606268,
9.86060956
],
[
8.85438275,
7.21872414,
9.88421546
],
[
0.78217381,
0.17943145,
9.72409278
],
[
6.09145126,
0.02058077,
9.77194493
],
[
4.56624755,
8.46580083,
4.75690374
],
[
9.96809974,
8.38376484,
4.82694374
],
[
1.87868599,
4.64778931,
4.76925272
],
[
7.11655943,
4.60793886,
4.7077859
],
[
3.4266292,
3.90436924,
9.79451588
],
[
8.73931628,
3.89772434,
9.84829815
],
[
3.34994573,
1.27458522,
7.57498353
],
[
8.84459826,
1.08860828,
7.68738894
],
[
1.83484423,
7.3831889,
2.70536647
],
[
7.24185987,
7.2689618,
2.72879307
],
[
4.52046889,
5.5991247,
3.02269796
],
[
9.88154939,
5.48634218,
3.17486541
],
[
0.6396509,
3.02290466,
7.98369181
],
[
6.31070283,
2.78180239,
7.56956711
],
[
4.38010752,
5.60455218,
8.87538311
],
[
9.79051589,
5.53471106,
8.85103146
],
[
0.90416838,
3.08241696,
4.09880629
],
[
6.23608109,
3.00304753,
3.84742623
],
[
3.68810842,
1.33322935,
3.83173881
],
[
9.00129215,
1.34028914,
4.03039613
],
[
1.64494467,
7.27312411,
8.60517645
],
[
6.97191133,
7.19515274,
8.71268686
],
[
2.72110044,
-0.18211012,
6.20650207
],
[
8.19990924,
-0.21375431,
6.27836006
],
[
2.48540814,
8.80006746,
1.43166394
],
[
7.74679791,
8.62030929,
1.43336645
],
[
5.05137225,
4.63006426,
1.50283725
],
[
10.2452505,
4.67180307,
1.57443289
],
[
0.19982279,
3.91090897,
6.41886637
],
[
5.58291333,
4.03185879,
5.96894579
],
[
0.11508512,
7.54146864,
1.09490745
],
[
5.37487798,
7.36314102,
1.12039186
],
[
5.53903299,
1.36925353,
5.81559652
],
[
10.832062,
1.17611894,
5.88933385
],
[
2.98651968,
2.47714271,
5.97379198
],
[
8.29699151,
2.36734222,
6.25784799
],
[
2.35750516,
6.08025522,
1.26079869
],
[
7.74946475,
6.02210912,
1.27363436
],
[
5.29065387,
7.22109902,
6.28647934
],
[
10.78798689,
7.03396587,
6.2217833
],
[
0.00126574,
1.70476846,
1.30308637
],
[
5.27388399,
1.58617124,
1.33814578
],
[
2.76822264,
2.8503058,
1.43889975
],
[
7.83956218,
2.96430242,
1.46641557
],
[
2.40961235,
5.78074894,
6.21990777
],
[
7.76427569,
5.70729006,
6.18121095
],
[
1.65445847,
1.59608854,
8.39050103
],
[
7.27680352,
1.24878541,
8.57765868
],
[
3.54675146,
7.06443655,
3.45537754
],
[
8.95111863,
6.9885159,
3.49942141
],
[
0.89218738,
5.90894835,
3.63401478
],
[
6.23194478,
5.90229143,
3.59849616
],
[
4.32782535,
2.75737999,
8.31015379
],
[
9.74198516,
2.51416309,
8.53000276
],
[
4.24107145,
-0.01457874,
8.6868206
],
[
9.70224129,
-0.19807991,
8.64115113
],
[
1.12966004,
8.73417084,
3.82664866
],
[
6.54970924,
8.61522778,
3.8716866
],
[
3.6791836,
4.32818325,
4.06885273
],
[
9.09574854,
4.25465562,
4.31546185
],
[
1.39823028,
4.22703937,
9.1040321
],
[
6.90831906,
4.30201793,
8.91312279
]
] |
[
true,
true,
true
] |
Al9Ga10In13O48
|
Al9Ga10In13O48
|
A48B13C10D9
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1125,
0.125,
0.1625,
0.6
] |
[
13,
31,
31,
49,
49,
31,
49,
49,
31,
31,
13,
13,
31,
31,
49,
49,
49,
49,
49,
49,
31,
31,
49,
49,
31,
13,
13,
13,
13,
13,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1072457877491587401016986
|
10724578774915874010169862235821371867536420290459943917151172971940455059190459714341007028780756360036092394125062882889800448042281481186980573881580554
| 2025-04-16T18:16:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6991
|
unknown
| 0.03136
| null | null | null | null | null |
CO_4310523274638118248379606
|
4310523274638118248379606616447087934793047967193438304745234669186165983698947898611646002779583505716360875794890715425189614098200464048501297991740058
|
11526529268027480598074756546019012214685543551743003502468045479714796540158992786529222028153915648758859333783032301243871934615007776627575885303065469
|
[
[
10.477747,
-0.073027,
-0.032605
],
[
0.061032,
8.954785,
0.015892
],
[
0.004521,
-0.008164,
9.61541
]
] |
[
[
1.738544,
7.528792,
6.674233
],
[
6.979113,
7.527175,
6.692365
],
[
3.547384,
1.381334,
1.849158
],
[
8.774389,
1.337792,
1.881542
],
[
0.923313,
3.059032,
1.91038
],
[
6.180784,
3.033167,
1.832144
],
[
4.353816,
5.848222,
6.666219
],
[
9.582095,
5.780726,
6.677316
],
[
0.991045,
5.931779,
-0.029248
],
[
6.237733,
5.897815,
0.034537
],
[
4.343453,
2.966834,
4.758482
],
[
9.489969,
2.910593,
4.86589
],
[
1.660419,
1.483747,
4.833883
],
[
6.89654,
1.435165,
4.817603
],
[
3.653604,
7.453631,
9.613969
],
[
8.852127,
7.42681,
9.6028
],
[
0.8661,
0.244895,
9.569581
],
[
6.187848,
0.224582,
9.52842
],
[
4.37376,
8.68703,
4.811647
],
[
9.604482,
8.698329,
4.87454
],
[
1.707175,
4.653348,
4.874227
],
[
6.990945,
4.651583,
4.813478
],
[
3.49011,
4.239256,
9.572266
],
[
8.842922,
4.074655,
9.526288
],
[
3.500908,
1.335927,
7.547887
],
[
8.861947,
1.208024,
7.563599
],
[
1.660937,
7.666647,
2.764271
],
[
6.948218,
7.597606,
2.734855
],
[
4.293876,
5.732497,
2.739433
],
[
9.540097,
5.725258,
2.72439
],
[
0.911003,
3.136733,
7.59453
],
[
6.228577,
3.114905,
7.539806
],
[
4.487409,
5.861502,
8.560718
],
[
9.705309,
5.816878,
8.579647
],
[
0.757079,
3.023339,
3.818912
],
[
6.026677,
2.998396,
3.724528
],
[
3.388906,
1.417929,
3.768533
],
[
8.608448,
1.379192,
3.767148
],
[
1.880132,
7.534956,
8.570552
],
[
7.094918,
7.476904,
8.594761
],
[
2.686836,
0.021981,
5.984329
],
[
7.927058,
0.04824,
6.075786
],
[
2.583822,
8.901589,
1.165423
],
[
7.81607,
8.887276,
1.167906
],
[
5.176613,
4.475694,
1.168695
],
[
10.402134,
4.420822,
1.136388
],
[
0.104734,
4.35755,
6.113305
],
[
5.328568,
4.396422,
5.980743
],
[
0.190018,
7.362188,
1.089829
],
[
5.366145,
7.261374,
1.137788
],
[
5.060092,
1.607851,
5.931728
],
[
10.159573,
1.455199,
5.991189
],
[
2.306484,
2.839269,
6.051376
],
[
7.662912,
2.883422,
5.876626
],
[
2.775756,
5.997382,
1.032207
],
[
8.002845,
6.125784,
1.164793
],
[
5.202042,
7.443892,
6.141963
],
[
10.442177,
7.355311,
6.124336
],
[
0.069232,
1.46791,
1.353016
],
[
5.328913,
1.439283,
1.294843
],
[
2.691838,
2.983975,
1.336252
],
[
7.965289,
2.93983,
1.302492
],
[
2.576994,
5.941963,
6.135096
],
[
7.807469,
5.922522,
6.149705
],
[
1.59677,
1.531564,
8.404221
],
[
7.117314,
1.398058,
8.368301
],
[
3.572396,
7.499267,
3.600931
],
[
8.847957,
7.49589,
3.639015
],
[
0.976865,
5.868873,
3.618099
],
[
6.188074,
5.863567,
3.637505
],
[
4.353948,
2.998777,
8.468445
],
[
9.606986,
2.855551,
8.292309
],
[
4.506179,
-0.110859,
8.702227
],
[
9.66989,
-0.134459,
8.640525
],
[
0.775111,
9.091062,
3.990106
],
[
6.029022,
9.028749,
3.954715
],
[
3.345856,
4.306559,
3.960048
],
[
8.647332,
4.312426,
3.944735
],
[
1.798289,
4.474552,
8.642518
],
[
7.182664,
4.532628,
8.746334
]
] |
[
true,
true,
true
] |
Ga26In6O48
|
Ga13In3O24
|
A24B13C3
|
[
"Ga",
"In",
"O"
] |
[
0.325,
0.075,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
31,
49,
49,
49,
49,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1072459664027023783672627
|
10724596640270237836726277935906761680445681554862508725548042752852754024714051695084201297469810804826035893370891520768436596307741276108535876545666121
| 2025-04-16T16:46:17
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.3982
|
unknown
| 0.0754
| null | null | null | null | null |
CO_3750228210139446875944674
|
375022821013944687594467468650308524629931681458803145415171570300862386768559338706211452349271349654512276941152383079588257769130689715671095463479560
|
4443035235090227220081613201285832611969030566146891706194643967970063485575066993066543711917167106063310003397102734208714582192629863028049587529846035
|
[
[
9.47672524,
-0.05983843,
-0.08144381
],
[
-0.10766214,
9.42144773,
0.08847011
],
[
0.04233894,
-0.03717155,
9.42219107
]
] |
[
[
7.21297191,
2.28513481,
6.9780303
],
[
2.27729414,
6.99411083,
7.20571897
],
[
7.07079258,
7.05574199,
2.33433939
],
[
7.1063401,
7.00307139,
7.17231499
],
[
2.26064568,
6.99938144,
2.39112487
],
[
7.15223867,
2.29933275,
2.26222649
],
[
2.28671012,
2.31060745,
7.00618621
],
[
2.29303508,
2.32225331,
2.31461009
],
[
7.09565765,
4.32059244,
4.71950524
],
[
2.19770723,
8.97345207,
0.07362327
],
[
7.14060227,
5.07586536,
-0.05366579
],
[
4.6560174,
7.0433675,
4.42576521
],
[
-0.00027281,
2.34296457,
9.04474587
],
[
-0.06636751,
7.03870795,
5.12829278
],
[
4.38146904,
4.67220951,
7.02948322
],
[
9.21667465,
-0.09428308,
2.23485348
],
[
5.12219958,
-0.08454035,
6.99544879
],
[
2.28320185,
5.01097154,
4.70345839
],
[
7.20884088,
0.2510406,
-0.10456053
],
[
2.16608908,
4.39142435,
-0.01648546
],
[
4.73001691,
2.30514732,
5.0149627
],
[
-0.0689083,
7.03792428,
0.44126596
],
[
0.00186086,
2.3817697,
4.46170124
],
[
4.99059573,
4.74606542,
2.31425593
],
[
0.38328944,
0.03163259,
7.09767734
],
[
4.39262378,
-0.14493012,
2.28084125
],
[
2.40520581,
0.28945902,
4.69020371
],
[
4.69890934,
2.26613215,
0.16704648
],
[
0.27097961,
4.74634697,
2.37733256
],
[
7.04447873,
9.04899902,
4.7398988
],
[
4.71352365,
7.01453479,
9.17903546
],
[
9.1059241,
4.5746226,
7.04671929
],
[
5.91779977,
3.48331431,
6.20253506
],
[
3.5244088,
8.28966531,
8.1481563
],
[
8.37660669,
5.69140587,
1.45444084
],
[
5.9017793,
5.75818271,
8.01372958
],
[
6.22629842,
5.82771947,
3.74954859
],
[
7.98847561,
3.57753859,
8.34450002
],
[
1.47198489,
8.3915429,
5.97091214
],
[
7.85654122,
5.6727856,
5.92853598
],
[
3.49540777,
6.2573197,
5.7804139
],
[
8.28419026,
7.95251221,
3.56098049
],
[
6.10244661,
1.44394902,
8.22449011
],
[
5.8416193,
7.73805325,
5.83777688
],
[
3.44835421,
5.74285485,
3.3120056
],
[
5.90021511,
0.76593818,
1.2853193
],
[
1.05709087,
3.55458916,
7.95174701
],
[
3.44415764,
3.75925024,
1.24563427
],
[
3.15891313,
3.58728828,
5.58523568
],
[
1.39311703,
5.77265883,
1.07709847
],
[
8.14339421,
1.05656805,
3.69648965
],
[
1.34720653,
3.66315116,
3.73528019
],
[
5.75632191,
3.20685538,
3.64904345
],
[
1.04945016,
1.5657662,
5.80458395
],
[
3.54039273,
7.74300614,
1.19218598
],
[
3.80255284,
1.35463035,
3.58023695
],
[
1.04575543,
8.29136317,
1.56984648
],
[
8.43342588,
3.72775398,
3.2711742
],
[
3.5634829,
1.10052917,
6.16380592
],
[
1.05808758,
0.95961055,
3.34568999
],
[
1.54100609,
1.00496266,
8.40333742
],
[
3.06770552,
8.25711406,
3.69363653
],
[
6.23956598,
3.69872097,
0.86927603
],
[
3.20969748,
0.84125803,
0.9820607
],
[
8.52473874,
1.33486958,
0.87562602
],
[
3.45789934,
3.08155545,
8.1963036
],
[
1.01537416,
6.13076928,
3.56422026
],
[
0.81293431,
3.33855472,
1.01990553
],
[
8.47918898,
1.07488466,
7.81693634
],
[
1.11003132,
5.5859316,
6.22996966
],
[
5.70635603,
8.33529015,
3.28987787
],
[
8.27126011,
8.32928592,
6.32425486
],
[
8.00449717,
8.27797157,
0.97068837
],
[
6.31705808,
1.06841278,
5.61644552
],
[
3.14071678,
5.71305979,
8.49284846
],
[
6.31425803,
8.24810757,
8.4522449
],
[
1.00361239,
7.83571346,
8.51526252
],
[
5.88727693,
6.2684178,
1.03157327
],
[
8.43322341,
3.09413682,
5.74987905
],
[
8.3937895,
6.18010661,
8.40227088
]
] |
[
true,
true,
true
] |
Al13Ga12In7O48
|
Al13Ga12In7O48
|
A48B13C12D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1625,
0.15,
0.0875,
0.6
] |
[
13,
31,
31,
13,
13,
49,
13,
49,
31,
13,
13,
31,
13,
49,
49,
31,
49,
13,
13,
13,
31,
13,
13,
49,
31,
31,
31,
49,
13,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1070201930853990906432658
|
10702019308539909064326588589925848212506477741779000059241556881507185009495177067055426177559907637823011242517420389611966088083600413326100996034007155
| 2025-04-16T21:21:56
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.5451
|
unknown
| 0.04272
| null | null | null | null | null |
CO_8205567081443021737949300
|
820556708144302173794930045839946078203798479309654140535878705483510058881413260927237523321034770621241633004174171994337183609281876193726643592646493
|
721156641894703587860679634542240712823694272760002901074457354827726194797520295191207695628143660872347686187117717905663995419617207717830700693053343
|
[
[
9.17042149,
0.0519466,
-0.03383307
],
[
-0.02877977,
9.17269096,
0.01945399
],
[
0.02655866,
-0.01937708,
9.17163513
]
] |
[
[
6.8755132,
2.3229806,
6.86978336
],
[
2.28366353,
6.86506709,
6.88875253
],
[
6.86274159,
6.95516849,
2.25932585
],
[
6.87457911,
6.91070023,
6.88516882
],
[
2.26248593,
6.89353301,
2.29195319
],
[
6.87101704,
2.29909909,
2.26091714
],
[
2.31107308,
2.31130705,
6.86271106
],
[
2.28648817,
2.30202217,
2.3013817
],
[
6.89111767,
4.2653117,
4.56303654
],
[
2.27220468,
8.86362442,
-0.00081981
],
[
6.86027866,
4.96519481,
-0.02343078
],
[
4.55643753,
6.90115794,
4.25972489
],
[
0.00044529,
2.28015306,
8.83410415
],
[
-0.00775731,
6.86960363,
4.91138584
],
[
4.23192437,
4.57982262,
6.90247087
],
[
8.81119245,
0.0361461,
2.26251627
],
[
4.9401035,
0.0398554,
6.89383255
],
[
2.26591739,
4.90750618,
4.62475014
],
[
6.84811875,
0.38774932,
-0.00081405
],
[
2.27958813,
4.26229827,
-0.0260887
],
[
4.58158429,
2.30708334,
4.94125016
],
[
-0.03322754,
6.89255264,
0.35974402
],
[
0.00796344,
2.27369616,
4.24371132
],
[
4.91227365,
4.62218697,
2.26690067
],
[
0.34566579,
0.01213876,
6.84898536
],
[
4.27093587,
0.02083912,
2.26088496
],
[
2.29323344,
0.34676309,
4.57129225
],
[
4.57584322,
2.32144206,
0.30981155
],
[
0.31095625,
4.60015008,
2.30558517
],
[
6.85016782,
8.88531713,
4.5681342
],
[
4.59321643,
6.89934952,
8.82466166
],
[
8.85927945,
4.61458442,
6.83619635
],
[
5.62429094,
3.59375501,
6.1030251
],
[
3.58046113,
8.13553733,
7.71419952
],
[
8.09704275,
5.73730836,
1.46195304
],
[
5.58719814,
5.64992877,
7.69690243
],
[
6.07472456,
5.70045747,
3.51826714
],
[
7.71551447,
3.57275139,
8.04033014
],
[
1.42773028,
8.12062538,
5.52776221
],
[
7.77125272,
5.65375042,
5.58117933
],
[
3.56628957,
5.9718525,
5.66122527
],
[
8.16794721,
7.73947646,
3.47903809
],
[
5.61439027,
1.48979523,
8.13774262
],
[
5.53448179,
7.80386335,
5.66252246
],
[
3.47729074,
5.55473439,
3.18574504
],
[
5.63188136,
1.05619491,
1.45252332
],
[
1.08567898,
3.60884227,
7.68901806
],
[
3.52873368,
3.60235649,
1.37423839
],
[
3.09064567,
3.55769268,
5.65164098
],
[
1.41143353,
5.65608146,
0.94366382
],
[
7.72106663,
1.09673678,
3.51374421
],
[
1.42904235,
3.52661877,
3.64783234
],
[
5.62914839,
3.11393243,
3.50837029
],
[
1.08372247,
1.49928782,
5.58844074
],
[
3.60327386,
7.75239321,
1.05312419
],
[
3.56748644,
1.41935994,
3.53838259
],
[
0.95723151,
8.1635338,
1.4615386
],
[
8.12419056,
3.5208441,
3.05870709
],
[
3.52722119,
0.98810881,
6.0709381
],
[
1.01004619,
0.97984983,
3.14811281
],
[
1.50010213,
1.09137865,
8.10349237
],
[
3.115669,
8.18605409,
3.55281375
],
[
6.04480704,
3.51452805,
0.98558501
],
[
3.19545559,
1.07516373,
1.00242377
],
[
8.11769532,
1.48045051,
1.04144904
],
[
3.56998501,
3.11325984,
8.10878774
],
[
1.01219665,
6.03163659,
3.59064684
],
[
1.04454969,
3.16147929,
1.02135085
],
[
8.06973438,
1.03192506,
7.69581288
],
[
1.02699827,
5.57643971,
6.0147773
],
[
5.6181052,
8.18582634,
3.06422462
],
[
8.12998361,
8.14600142,
5.98350222
],
[
7.66419175,
8.19113179,
0.9999112
],
[
6.07262588,
1.08659899,
5.67912079
],
[
3.17811707,
5.601434,
8.20626728
],
[
6.00606158,
8.18893986,
8.18979818
],
[
0.98621201,
7.70987684,
8.1476464
],
[
5.59019484,
6.13362312,
1.02388792
],
[
8.18437016,
3.11268277,
5.61195368
],
[
8.23193177,
6.0503981,
8.10899559
]
] |
[
true,
true,
true
] |
Al18Ga14O48
|
Al9Ga7O24
|
A24B9C7
|
[
"Al",
"Ga",
"O"
] |
[
0.225,
0.175,
0.6
] |
[
13,
31,
13,
31,
31,
13,
13,
31,
31,
31,
31,
31,
31,
13,
13,
13,
13,
13,
13,
13,
31,
13,
13,
31,
31,
13,
13,
13,
31,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5016654083925058423838750
|
5016654083925058423838750492865419940181641726704539867426132636439714216626254162155139348543879174877717821030304043993712340376876190970083310155536686
| 2025-04-16T16:07:38
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.7291
|
unknown
| 0.0636
| null | null | null | null | null |
CO_1145631716825019988936319
|
11456317168250199889363197682266963634805635452290339295872801689395384071681977948766564853253215931149496083419445458713437187331216943150762098945750446
|
8660027544796145759472248935877779714059349860810099317280539251732281812835941922512461291815061851368906292788080745544407730728349487863187163133099943
|
[
[
7.00658402,
0.01723282,
0.02495171
],
[
-3.51855705,
6.06931697,
-0.00017388
],
[
-0.08872712,
-0.05131037,
25.01104492
]
] |
[
[
-0.02879076,
-0.04551429,
6.05510145
],
[
-0.0740027,
-0.05894756,
18.78663943
],
[
5.2293718,
3.01674067,
6.20238776
],
[
5.17196613,
2.96536697,
18.69717463
],
[
3.47424053,
-0.05250666,
6.14610143
],
[
3.42944282,
-0.04534947,
18.75074516
],
[
1.70339298,
3.00804258,
6.18984537
],
[
1.672326,
2.95669976,
18.68479064
],
[
-0.00805125,
-0.03386433,
0.2113527
],
[
-0.05171265,
-0.04598374,
12.491382
],
[
5.25097648,
3.02909002,
0.11348523
],
[
5.19345578,
2.97810779,
12.62951887
],
[
3.49553961,
-0.0401627,
0.14701803
],
[
3.4513935,
-0.03209805,
12.5533849
],
[
1.72502286,
3.02042357,
0.10100204
],
[
1.69383612,
2.9694759,
12.61708085
],
[
-0.02345549,
2.00973479,
3.1373868
],
[
-0.06768547,
1.95064121,
15.64288031
],
[
-1.76603398,
5.01307027,
3.1373317
],
[
-1.83083576,
4.98628962,
15.64287003
],
[
3.47987575,
2.00499693,
3.14998502
],
[
3.43561525,
1.95888065,
15.65548962
],
[
1.70395456,
5.02164023,
3.1497148
],
[
1.68028105,
4.99492576,
15.65541479
],
[
1.70382686,
0.96115607,
9.3382848
],
[
1.65914269,
0.93485479,
21.95615994
],
[
-0.05102095,
3.99371501,
9.38751821
],
[
-0.095361,
3.96757274,
21.90669899
],
[
5.21644409,
0.96973822,
9.35079864
],
[
5.17158954,
0.94346915,
21.9686301
],
[
3.45243053,
4.00740685,
9.37362268
],
[
3.40788861,
3.98123379,
21.94494742
],
[
-0.03056523,
1.98538704,
5.12348589
],
[
-0.07507524,
1.96747348,
17.66631108
],
[
-1.79342108,
5.01618773,
5.10571485
],
[
-1.83991391,
4.992078,
17.78123799
],
[
3.47225898,
1.99804472,
5.26319434
],
[
3.42830071,
1.9807278,
17.65948949
],
[
1.71715746,
5.02486546,
5.11821057
],
[
1.67369599,
5.00071894,
17.7937834
],
[
1.6907619,
0.93411488,
7.15890089
],
[
1.68997036,
0.98031535,
19.73813364
],
[
-0.0429095,
4.02485737,
7.15631869
],
[
-0.08742528,
3.95137263,
19.74057131
],
[
5.24556431,
0.94289787,
7.17157628
],
[
5.15676535,
0.98892029,
19.75048104
],
[
3.46025155,
4.0651521,
7.17376524
],
[
3.41592806,
3.93625628,
19.75723089
],
[
1.71922311,
0.99704177,
11.55653709
],
[
1.63082393,
0.89875245,
24.13504083
],
[
-0.05835794,
3.96904225,
11.55342505
],
[
-0.1031032,
3.99035994,
24.13778062
],
[
5.18546301,
1.00560416,
11.56887111
],
[
5.18512786,
0.90745552,
24.14768895
],
[
3.44490984,
3.95338894,
11.56126249
],
[
3.40003586,
4.03017663,
24.14506583
],
[
-0.01647771,
1.99346803,
1.15108004
],
[
-0.06077608,
1.97623439,
13.61937585
],
[
-1.77975831,
5.02371673,
1.16878363
],
[
-1.8249247,
5.00079868,
13.50444253
],
[
3.48728639,
2.00698684,
1.0366716
],
[
3.44251618,
1.98991078,
13.65156711
],
[
1.7314676,
5.03240166,
1.18134586
],
[
1.68898542,
5.00948439,
13.51700211
],
[
-0.01833593,
-0.02808813,
3.13326648
],
[
-0.06286669,
0.05819393,
15.63878559
],
[
5.33176678,
3.07128427,
3.15883757
],
[
5.1898007,
2.86136579,
15.66386752
],
[
3.48518759,
-0.13655725,
3.14461847
],
[
3.44045555,
0.05943894,
15.65061465
],
[
1.62264427,
3.06213674,
3.14559704
],
[
1.67685481,
2.85270763,
15.65128143
],
[
-0.04143887,
-0.05535175,
9.55536708
],
[
-0.08460556,
-0.0806214,
21.72219636
],
[
5.20825729,
2.99492499,
9.24659055
],
[
5.16274729,
2.96822807,
22.0818249
],
[
3.46240268,
-0.04738664,
9.399426
],
[
3.41806223,
-0.07345945,
21.90023299
],
[
1.70250826,
2.98635844,
9.23401464
],
[
1.65706304,
2.95964016,
22.06905444
]
] |
[
true,
true,
true
] |
Ga5In27O48
|
Ga5In27O48
|
A48B27C5
|
[
"Ga",
"In",
"O"
] |
[
0.0625,
0.3375,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
31,
31,
49,
49,
31,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5017828194071593260392651
|
5017828194071593260392651697167209718290503181094823650235298053250757361387953845181873391064405483819774716375000047465238205412002804892373597434009642
| 2025-04-16T18:27:25
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.4765
|
unknown
| 0.044
| null | null | null | null | null |
CO_1326142369818525886957838
|
13261423698185258869578384918566715004371874310054932056362683204562336599930916954982171091623746022577052778013055491282029564535515356908275979806740011
|
9988180995550059129220441682059167891219463799588723185491740941799597662039308484447035894195159207787790270037442958443319373276875522385610591173673866
|
[
[
9.16988871,
0.04457499,
-0.0100316
],
[
-0.03577566,
9.17206153,
0.00822481
],
[
0.03155243,
-0.01475006,
9.16981356
]
] |
[
[
6.89344269,
2.32308709,
6.85212887
],
[
2.27851997,
6.86911266,
6.87201216
],
[
6.86543044,
6.89693357,
2.30022523
],
[
6.86406294,
6.8815394,
6.87741214
],
[
2.27263207,
6.90022476,
2.31568593
],
[
6.89178584,
2.31988456,
2.29570788
],
[
2.28437271,
2.33056447,
6.84017023
],
[
2.28638638,
2.31121671,
2.31999736
],
[
6.8867901,
4.27205043,
4.5747969
],
[
2.25991761,
8.88205249,
0.00941838
],
[
6.85625714,
4.93146243,
-0.00888152
],
[
4.54452969,
6.90553513,
4.26753379
],
[
0.02746655,
2.28563186,
8.83809653
],
[
0.00381034,
6.88582599,
4.92461004
],
[
4.22719568,
4.59142454,
6.88659079
],
[
8.86019172,
0.06063549,
2.30999697
],
[
4.89495634,
0.01110296,
6.85423736
],
[
2.26965748,
4.91607057,
4.59301179
],
[
6.86868403,
0.34191361,
0.0142852
],
[
2.27347524,
4.24905454,
-0.00656232
],
[
4.55544484,
2.32868593,
4.91169149
],
[
-0.01984479,
6.85704512,
0.33584267
],
[
0.02740572,
2.29937602,
4.21903364
],
[
4.90340745,
4.60140909,
2.29642925
],
[
0.37623575,
0.01173695,
6.83303352
],
[
4.25163579,
0.03042039,
2.32132161
],
[
2.29200812,
0.38849527,
4.57623964
],
[
4.56825666,
2.32393447,
0.34841747
],
[
0.34368163,
4.56557917,
2.2962372
],
[
6.86533703,
8.87852942,
4.57407852
],
[
4.58467141,
6.85098938,
8.85108098
],
[
8.8547035,
4.6222838,
6.85856739
],
[
5.5584486,
3.58119388,
6.02781748
],
[
3.53155698,
8.10975428,
7.7474054
],
[
8.1047275,
5.55058243,
1.43903134
],
[
5.60729732,
5.54555878,
7.74261725
],
[
5.98193477,
5.69105642,
3.61839914
],
[
7.72515451,
3.59315931,
8.11596639
],
[
1.40998988,
8.16781819,
5.55110013
],
[
7.77885923,
5.67926952,
5.57975797
],
[
3.58878297,
6.01082504,
5.63940339
],
[
8.22109431,
7.78348515,
3.53499372
],
[
5.61469749,
1.43733417,
8.12353218
],
[
5.55222288,
7.72008748,
5.62311263
],
[
3.49899735,
5.62807619,
3.21094168
],
[
5.62610105,
1.05207037,
1.54446122
],
[
1.08052492,
3.62263466,
7.69604284
],
[
3.48161274,
3.60487956,
1.45091117
],
[
3.09555741,
3.56046005,
5.60092909
],
[
1.44473236,
5.59081506,
1.03204751
],
[
7.76276259,
1.11850446,
3.54629897
],
[
1.46946076,
3.54357451,
3.55851775
],
[
5.62058666,
3.09542014,
3.53381204
],
[
1.02070766,
1.48419051,
5.59891563
],
[
3.62589035,
7.75461795,
1.07894821
],
[
3.54591815,
1.51820311,
3.55248346
],
[
1.02040051,
8.19082716,
1.48294107
],
[
8.17071034,
3.55378034,
3.07055461
],
[
3.49132424,
1.07030246,
6.01178668
],
[
1.06251107,
1.0381034,
3.12237694
],
[
1.52019102,
1.07322151,
8.05237953
],
[
3.14226767,
8.1949854,
3.62737991
],
[
6.10180351,
3.54392441,
1.01719051
],
[
3.1047152,
1.07164177,
1.10826161
],
[
8.16174936,
1.48339202,
1.09054085
],
[
3.53841566,
3.14249946,
8.08711848
],
[
0.95959333,
5.99193165,
3.56404692
],
[
1.05807711,
3.13636574,
1.06433047
],
[
8.17449606,
1.01314565,
7.6786437
],
[
1.0385203,
5.58856386,
6.00969444
],
[
5.56538222,
8.16400012,
3.1377076
],
[
8.1474814,
8.18676876,
6.04074616
],
[
7.72410687,
8.16821546,
1.06940984
],
[
5.98689662,
1.11155696,
5.5423076
],
[
3.15837693,
5.61057519,
8.20908991
],
[
5.9914837,
8.06437496,
8.21281165
],
[
0.95643579,
7.77002724,
8.08134128
],
[
5.59524629,
6.03622324,
1.00302806
],
[
8.23208559,
3.19148022,
5.60703044
],
[
8.16150769,
5.9942866,
8.10896491
]
] |
[
true,
true,
true
] |
Al18Ga14O48
|
Al9Ga7O24
|
A24B9C7
|
[
"Al",
"Ga",
"O"
] |
[
0.225,
0.175,
0.6
] |
[
31,
31,
31,
31,
31,
13,
13,
13,
31,
31,
13,
13,
31,
13,
13,
13,
31,
13,
31,
13,
13,
31,
13,
31,
13,
13,
13,
31,
13,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5023734010271924898492267
|
5023734010271924898492267308453930455694281157868199246937693263825206637539697218503906512503374507402881711894472671033884160246150224806879762295153065
| 2025-04-16T15:09:28
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6363
|
unknown
| 0.08664
| null | null | null | null | null |
CO_1797446551939416327724694
|
1797446551939416327724694496960112990741627978388448624406443731404853089634344721068399045552258698428163046970895273947573551711999420221611350210291712
|
7063060518002179065954171263553459760358755309314823901392671971498993462830831621923653674728207506016251409149160110808794997605686786584182390606544433
|
[
[
10.70015897,
0.48369285,
0.34145974
],
[
-2.8106444,
4.47573303,
-0.11212065
],
[
-0.36624775,
0.12460573,
14.22910236
]
] |
[
[
-0.1545494,
-0.04018843,
2.19969592
],
[
5.36290165,
0.30403037,
2.16626541
],
[
-0.32672741,
0.00499725,
9.31454055
],
[
5.19291066,
0.34582773,
9.28142422
],
[
-0.39626239,
0.11520293,
12.19323377
],
[
5.10558779,
0.29911795,
12.40358259
],
[
-0.14977332,
-0.04785063,
5.08180769
],
[
5.21302844,
0.35713622,
5.28591669
],
[
2.35790239,
1.7246396,
6.82438216
],
[
7.85976642,
1.90827416,
7.03395978
],
[
2.25056324,
1.6662218,
13.94199855
],
[
7.61330811,
2.07160112,
14.1459011
],
[
2.46701525,
1.59478634,
2.83252469
],
[
7.98458814,
1.93869002,
2.79915305
],
[
2.27066144,
1.67821449,
9.94657943
],
[
7.79013409,
2.01927803,
9.91346125
],
[
-0.56354685,
3.10022638,
11.49672389
],
[
5.12861721,
3.41266528,
11.59767873
],
[
-0.3303565,
2.95774018,
4.38429124
],
[
5.23386031,
3.47463503,
4.47996845
],
[
-0.4758912,
3.08702059,
7.51841262
],
[
5.2164027,
3.39944889,
7.61939583
],
[
-0.21459701,
2.89981256,
0.40679695
],
[
5.34953167,
3.41688632,
0.50262858
],
[
1.25315123,
0.04771168,
3.70581311
],
[
6.97279219,
0.56963308,
3.65748351
],
[
1.65003362,
3.36826802,
3.63278697
],
[
7.17558642,
3.51382898,
3.68351701
],
[
9.62228019,
1.69371249,
3.77253124
],
[
4.42048616,
1.65687224,
3.69738703
],
[
0.33042148,
1.28796371,
10.79047636
],
[
6.09844315,
1.73303504,
10.74457164
],
[
-2.44079954,
3.15124815,
10.498834
],
[
3.15623822,
3.44090648,
10.76889276
],
[
3.49445766,
0.20233566,
10.82821653
],
[
8.83689473,
0.63941705,
10.87171912
],
[
3.96907068,
1.82157965,
8.3998414
],
[
9.32683358,
1.86847912,
8.69831228
],
[
1.36510625,
0.29093126,
8.48347927
],
[
7.13315982,
0.7362558,
8.43743664
],
[
1.49659546,
3.05882833,
8.34715849
],
[
7.09333537,
3.34894747,
8.6176898
],
[
3.36916649,
3.00622976,
1.25422153
],
[
8.54388318,
3.34423932,
1.54493477
],
[
3.40944377,
0.24186793,
1.30142968
],
[
8.90799933,
0.68847745,
1.56825035
],
[
0.85711182,
1.32912775,
1.34152743
],
[
6.57688113,
1.85107668,
1.29311952
],
[
1.05899947,
3.20365616,
13.10756353
],
[
6.74918868,
3.52108517,
13.22151234
],
[
-1.34666406,
1.55501295,
13.0460532
],
[
4.22056177,
2.06848216,
13.15519657
],
[
-1.53849959,
4.46201477,
12.92783466
],
[
4.21282106,
4.95865082,
13.23071702
],
[
0.43234201,
4.43092375,
5.96078688
],
[
5.99957062,
4.94436469,
6.06985949
],
[
0.44007233,
1.54061837,
5.88519577
],
[
6.1913121,
2.03733507,
6.187929
],
[
-2.09647493,
2.97821523,
5.89449355
],
[
3.59406526,
3.29565653,
6.00851531
]
] |
[
true,
true,
true
] |
Al8In16O36
|
Al2In4O9
|
A9B4C2
|
[
"Al",
"In",
"O"
] |
[
0.13333333333333333,
0.26666666666666666,
0.6
] |
[
13,
49,
13,
49,
13,
49,
13,
49,
49,
13,
49,
13,
49,
13,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5023782857228341659396861
|
5023782857228341659396861571493352370297410619867094137508424999110634969280191708100053181851757045868070390076200907348708116494053860634640652333766418
| 2025-04-16T18:47:56
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.5484
|
unknown
| 0.02436
| null | null | null | null | null |
CO_1143591734771665332564586
|
11435917347716653325645861674116325794451226761062595714334694831507512213687900421001157344521102576357521133755823198171946287390680347664820419767752633
|
1248652449817702173313075788779284625938272358611335780976406412213953226206109363844887307476597609904767713983114862820753991999509388330152257598467324
|
[
[
25.9553257,
-0.05760961,
0.16830758
],
[
0.01518381,
6.44976853,
-0.01148176
],
[
-1.29995848,
0.00900505,
5.8942636
]
] |
[
[
11.58098861,
-0.06108906,
1.31133781
],
[
11.58629355,
3.1549477,
1.30098497
],
[
24.54546297,
-0.09739164,
1.42488716
],
[
24.55393132,
3.13252673,
1.41863149
],
[
0.21944816,
-0.03795146,
4.76042183
],
[
0.22707819,
3.18727369,
4.75457772
],
[
13.16410854,
-0.06283105,
4.80803917
],
[
13.19679673,
3.15817762,
4.80403772
],
[
4.98848249,
1.5613935,
1.19887021
],
[
4.9978683,
4.78626903,
1.1922412
],
[
17.95698206,
1.53551981,
1.2775987
],
[
17.96417527,
4.754437,
1.28883722
],
[
6.51444302,
1.56048602,
4.64654512
],
[
6.52234749,
4.78588333,
4.64047338
],
[
19.34908862,
1.52997903,
4.75426288
],
[
19.4549599,
4.75501336,
4.73403433
],
[
10.11564309,
1.55886787,
4.11620765
],
[
10.12501549,
4.77188016,
4.11013875
],
[
23.07059174,
1.52316234,
4.21864409
],
[
23.07444127,
4.74847846,
4.24162417
],
[
1.66402536,
1.56883555,
1.95203857
],
[
1.67659071,
4.79369704,
1.94376247
],
[
14.65509814,
1.55367636,
2.00168838
],
[
14.63340873,
4.75417165,
1.97586127
],
[
3.61274252,
-0.04584017,
4.10629385
],
[
3.62039348,
3.17804222,
4.10058529
],
[
16.50898273,
-0.11938578,
4.21069157
],
[
16.52102045,
3.1768166,
4.17887575
],
[
8.04260468,
-0.05751335,
1.84269631
],
[
8.05117987,
3.16739109,
1.83221364
],
[
20.99721893,
-0.10677172,
1.96090823
],
[
21.00891887,
3.15766127,
1.95361986
],
[
10.20128801,
-0.06148853,
2.59678289
],
[
10.20051563,
3.16321249,
2.58290999
],
[
23.16491277,
-0.12504245,
2.70995207
],
[
23.17304167,
3.16759466,
2.70368282
],
[
1.62530009,
-0.04115551,
3.4890062
],
[
1.63276814,
3.18283666,
3.48320432
],
[
14.58878079,
-0.05672097,
3.54900241
],
[
14.5575573,
3.13968197,
3.58891398
],
[
3.76547459,
1.56607516,
2.65961889
],
[
3.77402338,
4.7903365,
2.65287865
],
[
16.75800916,
1.56296414,
2.66173889
],
[
16.68130316,
4.74761499,
2.7062505
],
[
7.93313793,
1.55652395,
3.38295174
],
[
7.94135171,
4.78249755,
3.37732587
],
[
20.96100469,
1.52719237,
3.43875544
],
[
20.82890465,
4.75326551,
3.53002059
],
[
9.78782178,
-0.05723797,
5.43553432
],
[
9.75058746,
3.16872889,
5.43692162
],
[
22.70756694,
-0.0826264,
5.55832819
],
[
22.7144388,
3.13507169,
5.55237956
],
[
2.06908096,
-0.04391345,
0.62352257
],
[
2.07639436,
3.17575633,
0.61775711
],
[
15.00014925,
-0.06713756,
0.67337948
],
[
14.95641348,
3.14398634,
0.61667617
],
[
3.31754346,
1.56865618,
5.25049797
],
[
3.32463212,
4.7932786,
5.24414748
],
[
16.37913151,
1.53566187,
5.36496546
],
[
16.16777532,
4.75730095,
5.36514938
],
[
8.41826472,
1.54962235,
0.50187377
],
[
8.42443978,
4.77936888,
0.49620253
],
[
21.47264202,
1.52071745,
0.71445747
],
[
21.26805001,
4.74932362,
0.54407597
],
[
-0.71295817,
1.57633575,
4.4515302
],
[
-0.69926284,
4.8011568,
4.44516031
],
[
12.30210917,
1.60572545,
4.51075139
],
[
12.31659375,
4.7175312,
4.50637093
],
[
12.50486699,
1.54554028,
1.61659937
],
[
12.50275134,
4.76999128,
1.61045464
],
[
25.47290707,
1.51587839,
1.72245801
],
[
25.49690827,
4.74077617,
1.69582676
],
[
5.57323216,
-0.05003433,
4.36608821
],
[
5.58140894,
3.17492769,
4.36211904
],
[
18.43891745,
-0.26824319,
4.41363401
],
[
18.45168672,
3.33136259,
4.40978916
],
[
5.91661666,
-0.05258046,
1.44964693
],
[
5.92489432,
3.17181167,
1.44413229
],
[
18.83760411,
-0.02586501,
1.51960937
],
[
18.85589559,
3.08729597,
1.50781107
]
] |
[
true,
true,
true
] |
Al3Ga16In13O48
|
Al3Ga16In13O48
|
A48B16C13D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0375,
0.2,
0.1625,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
13,
31,
31,
13,
31,
31,
31,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
31,
31,
31,
31,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5018113403016306444102632
|
5018113403016306444102632749794324901833929273008621510630151223840127836139810655970669885789968402949690160747118449612685847770205450297993375162441035
| 2025-04-16T20:10:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.5951
|
unknown
| 0.04192
| null | null | null | null | null |
CO_2464719339519571495537594
|
2464719339519571495537594518609788073300569939405620369474037547568202246906500029385039666691125691459979678727422906828309153058892174915474928416817516
|
7720946294094706661831186873875100928131344660228722836677391009552813021457162340047602107660861924722089788653115038077748846397316235007395272859403356
|
[
[
9.15739547,
0.03927761,
-0.00455136
],
[
-0.02453719,
9.15491734,
0.03765989
],
[
0.01221042,
-0.01099516,
9.16443684
]
] |
[
[
6.84492283,
2.33801359,
6.89223089
],
[
2.26769037,
6.8460263,
6.90091254
],
[
6.86959296,
6.88588385,
2.29252043
],
[
6.84358355,
6.87260661,
6.91615367
],
[
2.26865715,
6.8596607,
2.31876557
],
[
6.87095762,
2.32910932,
2.28989757
],
[
2.29025908,
2.30836989,
6.87326894
],
[
2.29124133,
2.30921945,
2.30894779
],
[
6.89385616,
4.28150178,
4.59175255
],
[
2.26475577,
8.81229195,
0.0282444
],
[
6.8705256,
4.9475657,
0.01931355
],
[
4.54639904,
6.88982767,
4.27246089
],
[
0.00177382,
2.29173571,
8.84777715
],
[
-0.00815811,
6.8462716,
4.92580729
],
[
4.19604178,
4.58198811,
6.9053903
],
[
8.84734887,
0.02945873,
2.28960694
],
[
4.88803756,
0.02936547,
6.88711296
],
[
2.2690529,
4.91330993,
4.61870407
],
[
6.82883398,
0.3422093,
0.00992336
],
[
2.26883146,
4.23728427,
0.01008014
],
[
4.5543735,
2.32573905,
4.93093459
],
[
-0.01960698,
6.82982521,
0.37565222
],
[
0.0366708,
2.32906773,
4.25475286
],
[
4.90874609,
4.60497471,
2.29375456
],
[
0.35110312,
-0.00168027,
6.86208578
],
[
4.21323474,
0.01775487,
2.2829663
],
[
2.29774651,
0.367709,
4.58116631
],
[
4.54606561,
2.29776179,
0.33672986
],
[
0.36651234,
4.58586362,
2.30839764
],
[
6.8207993,
8.86397866,
4.59808781
],
[
4.56395456,
6.86173581,
8.85903255
],
[
8.8244233,
4.60521078,
6.88794777
],
[
5.59964705,
3.67483486,
6.01892143
],
[
3.50808055,
8.11491104,
7.69005213
],
[
8.13895143,
5.61356534,
1.47907684
],
[
5.59654041,
5.53157676,
7.77201231
],
[
6.09953396,
5.66299652,
3.58379151
],
[
7.70885732,
3.60513127,
8.14587294
],
[
1.50613699,
8.1222653,
5.63618691
],
[
7.68932927,
5.60041786,
5.64900867
],
[
3.50936805,
6.014174,
5.67621621
],
[
8.08455759,
7.6984774,
3.50675511
],
[
5.53048496,
1.43517892,
8.15058463
],
[
5.51257137,
7.76898468,
5.68948528
],
[
3.48352475,
5.60318809,
3.1577279
],
[
5.57649437,
1.01076765,
1.43233834
],
[
1.06301181,
3.58840337,
7.71769988
],
[
3.50424035,
3.53916427,
1.4437949
],
[
3.06557713,
3.56961716,
5.66743557
],
[
1.47602935,
5.60115693,
1.04983266
],
[
7.7700346,
1.13011392,
3.63413002
],
[
1.49604209,
3.54892328,
3.57435312
],
[
5.64858416,
3.17982555,
3.55725494
],
[
1.06504778,
1.51736884,
5.59078407
],
[
3.54709531,
7.69555478,
1.12896298
],
[
3.55190327,
1.46604258,
3.52098687
],
[
1.01107486,
8.04626231,
1.50056419
],
[
8.17511541,
3.64280857,
3.16931126
],
[
3.4931702,
1.00545815,
6.06473655
],
[
1.08522613,
1.06622761,
3.13263773
],
[
1.48638833,
1.06948014,
8.11005332
],
[
3.03618277,
8.16821382,
3.54214361
],
[
6.00197347,
3.54691344,
0.93557482
],
[
3.11036035,
1.0711311,
1.05501946
],
[
8.09363578,
1.4488705,
1.04232335
],
[
3.54525209,
3.11053511,
8.13328303
],
[
1.04214597,
6.0055949,
3.53484677
],
[
1.02975235,
3.14012049,
1.0952226
],
[
8.06610047,
0.99904076,
7.75638388
],
[
1.04582704,
5.56390073,
6.06586264
],
[
5.58126396,
8.16317525,
3.09028621
],
[
8.09337561,
8.16290667,
6.03537973
],
[
7.65865812,
8.09680557,
0.98701185
],
[
5.98616213,
1.07449428,
5.64548083
],
[
3.06185365,
5.57726871,
8.13083556
],
[
5.99857218,
8.1699275,
8.16461352
],
[
1.00656861,
7.61595917,
8.1552601
],
[
5.67340145,
6.06844408,
1.07283593
],
[
8.17660661,
3.18440449,
5.62177185
],
[
8.16035746,
6.01887938,
8.17306618
]
] |
[
true,
true,
true
] |
Al19Ga13O48
|
Al19Ga13O48
|
A48B19C13
|
[
"Al",
"Ga",
"O"
] |
[
0.2375,
0.1625,
0.6
] |
[
31,
13,
13,
31,
13,
31,
13,
13,
13,
31,
13,
31,
31,
31,
13,
31,
13,
13,
13,
13,
31,
13,
13,
31,
31,
13,
13,
13,
13,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5018276809255672337911784
|
5018276809255672337911784893817708104292068681795155192147776332233794817629104952429300598468934477193448150154661288884239585088029027582613702880828300
| 2025-04-16T16:24:36
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.7954
|
unknown
| 0.08916
| null | null | null | null | null |
CO_4720106862891360512828824
|
4720106862891360512828824926889988135009724236988309499198338405168280079078683206499755275191652732072607794563953164903551383580203383788217378769121342
|
738352539649100782267746581404872652287461330992206194280359068470206561773733687031218327816024331721753988838630587105601186728686556151337173272304460
|
[
[
11.25876737,
-0.03341743,
0.0273525
],
[
-0.00453192,
9.57064374,
0.07030144
],
[
-0.00567269,
-0.0459928,
10.09936637
]
] |
[
[
1.62028153,
8.16366755,
6.8343317
],
[
7.41682929,
8.16149149,
6.99817993
],
[
3.84853004,
1.33754663,
1.77838124
],
[
9.55195568,
1.23264142,
1.98787484
],
[
1.04991539,
3.36254213,
1.82994239
],
[
6.73538034,
3.38146204,
1.83041812
],
[
4.55602939,
6.1864372,
6.95980254
],
[
10.16182329,
6.15314291,
6.9078808
],
[
1.03189772,
6.34503507,
-0.0038928
],
[
6.65363199,
6.35561363,
0.11591059
],
[
4.58146602,
3.2045292,
5.00009985
],
[
10.23524774,
3.1784207,
5.10035823
],
[
1.70804906,
1.52063602,
5.00631392
],
[
7.45539812,
1.47877277,
5.00548907
],
[
3.63045807,
7.9208525,
9.96718478
],
[
9.46634756,
7.90395668,
10.17179049
],
[
0.98519732,
0.22331841,
9.93539422
],
[
6.59418523,
0.08378507,
10.11894259
],
[
4.66721603,
9.32492561,
4.96237209
],
[
10.11946719,
9.13059284,
4.92737963
],
[
1.85977774,
5.03214108,
4.92677786
],
[
7.37765023,
5.1215573,
4.94709653
],
[
3.83025335,
4.48246883,
10.00596174
],
[
9.44820074,
4.43420878,
10.08732785
],
[
3.89545827,
1.32087978,
7.8727244
],
[
9.48086069,
1.40117732,
7.83134939
],
[
1.67552001,
8.1740246,
2.86630654
],
[
7.40422028,
8.17466082,
2.95894761
],
[
4.67468842,
6.43470861,
2.80191136
],
[
10.15148111,
6.27527731,
2.88656374
],
[
1.03785325,
3.26766024,
7.82051624
],
[
6.7010401,
3.21415376,
7.89275002
],
[
4.70114136,
6.37991276,
9.06965289
],
[
10.37637862,
6.24493821,
9.00047809
],
[
0.87009202,
3.26061429,
3.91977104
],
[
6.57220009,
3.26111288,
3.95815157
],
[
3.65307698,
1.48521753,
3.87989291
],
[
9.48273304,
1.3046908,
4.08932266
],
[
1.93207359,
8.01319066,
8.95504089
],
[
7.54324302,
7.96064704,
9.09076591
],
[
2.91872726,
0.13645643,
6.27190029
],
[
8.74510949,
0.00498321,
6.18227369
],
[
2.66604287,
9.31775244,
1.24171683
],
[
8.28459329,
9.24317817,
1.51916112
],
[
5.4671349,
4.96098967,
1.34594138
],
[
11.14570711,
4.93670902,
1.32539673
],
[
0.15611699,
4.65761814,
6.31305999
],
[
5.76341109,
4.58036503,
6.35733197
],
[
0.12077413,
7.91026655,
1.24035698
],
[
6.0301469,
7.91729697,
1.50354741
],
[
5.47001467,
1.54702554,
6.17166086
],
[
11.2195603,
1.75468888,
6.41115047
],
[
2.67540032,
3.13999499,
6.16169864
],
[
8.33521315,
2.93508469,
6.35388193
],
[
3.04432751,
6.59252824,
1.09775486
],
[
8.66547628,
6.30351263,
1.23632071
],
[
5.45339678,
7.98985301,
6.44424496
],
[
10.90874997,
7.99436023,
6.24970913
],
[
0.2481815,
1.50353471,
1.40437905
],
[
5.81971745,
1.60072432,
1.32833419
],
[
3.03298674,
3.20183138,
1.3775917
],
[
8.72667484,
3.0697826,
1.48340937
],
[
2.58775832,
6.38292299,
6.43022081
],
[
8.14788306,
6.25685006,
6.58958555
],
[
2.00082399,
1.60852514,
8.74687549
],
[
7.48847899,
1.36331981,
8.6488545
],
[
3.60640843,
7.99879214,
3.73301919
],
[
9.1690087,
8.03171569,
3.77845222
],
[
0.84198055,
6.416822,
3.68499045
],
[
6.65709695,
6.62537145,
3.68205317
],
[
4.75947405,
3.05833334,
8.72085418
],
[
10.38520848,
3.06563158,
8.81492331
],
[
4.63295223,
-0.19225362,
9.24644339
],
[
10.34985821,
-0.06967381,
9.0878166
],
[
0.59237873,
9.47951941,
4.20655757
],
[
6.59955675,
9.45949426,
3.99193713
],
[
3.81021635,
4.93261519,
4.07489349
],
[
9.32064398,
4.82866666,
4.19632591
],
[
1.9362573,
4.70014756,
9.11480717
],
[
7.4534375,
4.54684094,
9.35327036
]
] |
[
true,
true,
true
] |
Al2GaIn29O48
|
Al2GaIn29O48
|
A48B29C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.025,
0.0125,
0.3625,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5010969045359497742458237
|
5010969045359497742458237244605410248168697599694910507096765969693545817021229920786208708903696970040256830277763199889768081860671173262284771956647048
| 2025-04-16T20:58:52
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3027
|
unknown
| 0.05132
| null | null | null | null | null |
CO_1280381154939227119169996
|
12803811549392271191699962941926706645665794318170731492071208926135805435022521576163974249757727921824103978014543126103961617676400522878175926291083038
|
12227942715008621886729677715259323510555380928457681929570963032895624311846430377467124295680828211915146253304804631799287565224086895888279167280739435
|
[
[
9.83641708,
0.05164041,
-0.08075085
],
[
0.04916484,
9.84551276,
0.03768671
],
[
-0.08320049,
-0.06286028,
9.82875967
]
] |
[
[
7.43361962,
2.37538687,
7.26249911
],
[
2.39636318,
7.35063869,
7.37318173
],
[
7.3904545,
7.43861277,
2.54653503
],
[
7.45700622,
7.39892194,
7.3685473
],
[
2.39303724,
7.41845032,
2.58563581
],
[
7.37206012,
2.42101328,
2.34050845
],
[
2.36503112,
2.4622002,
7.26917088
],
[
2.34824334,
2.61160527,
2.53129374
],
[
7.49687838,
4.60815075,
4.80599776
],
[
2.58428159,
9.53645558,
-0.15543689
],
[
7.50893579,
5.25222252,
0.03399395
],
[
4.89701828,
7.392474,
4.56678142
],
[
-0.04073651,
2.31613868,
9.54641769
],
[
0.0157582,
7.36945197,
5.32773575
],
[
4.55342241,
4.94331589,
7.29955458
],
[
9.37928845,
0.04778733,
2.43435328
],
[
5.218514,
-0.02663568,
7.29773299
],
[
2.42565582,
5.376045,
4.91626306
],
[
7.35101438,
0.37693876,
0.02105697
],
[
2.50368118,
4.62241847,
0.05555575
],
[
4.88972893,
2.45915623,
5.08591605
],
[
0.0608627,
7.45591978,
0.52043995
],
[
-0.11933017,
2.35900567,
4.52487036
],
[
5.24060546,
4.93104584,
2.43734525
],
[
0.26178907,
-0.10530587,
7.38443221
],
[
4.49990967,
-0.00709087,
2.32324515
],
[
2.2778411,
0.27453563,
4.81936581
],
[
4.92836618,
2.41204012,
0.27105923
],
[
0.37862212,
4.9221897,
2.58169765
],
[
7.39360717,
9.44531778,
4.83707511
],
[
4.8617922,
7.37432748,
9.53263807
],
[
9.59410267,
4.96191148,
7.30294224
],
[
6.09314914,
3.82229807,
6.3227529
],
[
3.66598134,
8.73212189,
8.23609342
],
[
8.7379044,
6.05250345,
1.74175254
],
[
6.08111278,
6.00456404,
8.31280123
],
[
6.41896667,
6.17715543,
3.87395078
],
[
8.36902555,
3.77653357,
8.57367407
],
[
1.45903334,
8.5906582,
6.12596997
],
[
8.51521162,
6.0888227,
5.97892198
],
[
3.74773578,
6.59035221,
5.99311208
],
[
8.69980442,
8.27912615,
3.83232442
],
[
5.99463403,
1.51217568,
8.70984774
],
[
6.03193182,
8.25481695,
5.94311948
],
[
3.71649419,
6.08155563,
3.42225759
],
[
6.08320432,
1.14076935,
1.45280131
],
[
1.09575102,
3.83913434,
8.2982921
],
[
3.77324224,
3.64618281,
1.562297
],
[
3.30952126,
3.87421903,
5.85618361
],
[
1.58081515,
6.06748438,
1.36611406
],
[
8.24286478,
1.07853272,
3.73883039
],
[
1.56237856,
3.9247105,
3.81518048
],
[
6.13975197,
3.30107614,
3.60408313
],
[
0.83807372,
1.40245178,
6.0020117
],
[
3.57689161,
8.26575399,
1.12859268
],
[
3.63189996,
1.59205084,
3.57041762
],
[
1.08345875,
8.80994058,
1.86054966
],
[
8.78599927,
3.70421311,
3.20729501
],
[
3.70193886,
1.08848455,
6.29426338
],
[
0.98049213,
1.26846005,
3.28413844
],
[
1.46326913,
0.99880387,
8.61753927
],
[
3.4029733,
8.61376158,
3.84209484
],
[
6.45340803,
3.68219616,
0.99194561
],
[
3.42754324,
1.1107193,
0.76611044
],
[
8.65682731,
1.50416525,
1.13252232
],
[
3.87239987,
3.33440072,
8.68969301
],
[
1.09595443,
6.52949795,
3.93181929
],
[
1.07646135,
3.41506936,
1.26137266
],
[
8.6378879,
0.85168625,
8.31985116
],
[
1.20125565,
5.9779561,
6.52982209
],
[
6.08765742,
8.72908118,
3.39153044
],
[
8.74538066,
8.82231431,
6.36227406
],
[
8.21767458,
8.78670466,
1.22698119
],
[
6.47932191,
1.03945972,
5.82488711
],
[
3.26218633,
6.10907385,
8.68268217
],
[
6.47829632,
8.72631508,
8.83686058
],
[
1.12767635,
8.30793175,
8.76221955
],
[
6.12517189,
6.55660908,
1.24364418
],
[
8.91897829,
3.41028706,
5.93629861
],
[
8.89280521,
6.36326656,
8.67011749
]
] |
[
true,
true,
true
] |
Ga17In15O48
|
Ga17In15O48
|
A48B17C15
|
[
"Ga",
"In",
"O"
] |
[
0.2125,
0.1875,
0.6
] |
[
49,
31,
31,
49,
31,
31,
49,
31,
49,
31,
49,
31,
49,
31,
49,
31,
49,
31,
31,
49,
49,
49,
31,
49,
31,
49,
49,
31,
31,
31,
49,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5007397364592727848016938
|
5007397364592727848016938771196709112131035822209072468146330652531323666128558039490177005850432451766087733419331092840755018497663975557859824171533995
| 2025-04-16T18:02:06
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6845
|
unknown
| 0.05664
| null | null | null | null | null |
CO_1088393818179255250553099
|
10883938181792552505530993714872288387283075066958203977827148444767080697178170086174449046503066542098322941863617561416320855428539444523173141906293598
|
4790900689215863123462299459736336336502263700713293552312645368421351064546817796032641435855007585142379339390677603941710122649002334537211244076224953
|
[
[
5.23052902,
-0.07344123,
0.01174285
],
[
-2.55130573,
4.56688318,
0.00363305
],
[
-0.03342314,
-0.02622363,
14.02772864
]
] |
[
[
-0.00477118,
-0.00368496,
2.0706078
],
[
-0.02179962,
-0.01736396,
9.08445381
],
[
-0.02863602,
-0.02196922,
12.01414721
],
[
-0.01234193,
-0.00926712,
5.00029183
],
[
2.62038706,
1.46019917,
6.69855034
],
[
2.60436542,
1.44788108,
13.71231816
],
[
2.6302242,
1.46862902,
2.61426392
],
[
2.61371351,
1.4554469,
9.62824202
],
[
0.01588729,
2.99898543,
11.31290613
],
[
0.03224299,
3.01190152,
4.29897292
],
[
0.02457616,
3.00601773,
7.40330516
],
[
0.04193786,
3.01995081,
0.3894142
],
[
1.516296,
0.08149491,
3.47753562
],
[
1.98458968,
3.12241024,
3.48480911
],
[
-0.84653359,
1.26954516,
3.4748222
],
[
0.84919484,
1.23284512,
10.49225191
],
[
-1.9286671,
3.16405586,
10.4898734
],
[
3.68459415,
0.03773969,
10.49669709
],
[
4.13795047,
1.32683795,
8.22792067
],
[
1.74281366,
0.20522395,
8.22049685
],
[
1.969271,
2.84065607,
8.22643258
],
[
3.32027386,
2.83591085,
1.21558848
],
[
3.47210189,
0.19526189,
1.21012403
],
[
1.10940111,
1.38352179,
1.2074825
],
[
1.68776562,
2.97286025,
12.86895215
],
[
-0.8458943,
1.55710844,
12.86020746
],
[
-0.80495412,
4.45925602,
12.86611853
],
[
0.88664723,
4.44810402,
5.85610348
],
[
0.8456926,
1.54602122,
5.8502035
],
[
-1.64699639,
3.03236901,
5.84734747
]
] |
[
true,
true,
true
] |
Ga8In4O18
|
Ga4In2O9
|
A9B4C2
|
[
"Ga",
"In",
"O"
] |
[
0.26666666666666666,
0.13333333333333333,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5026780737506896884977485
|
5026780737506896884977485378015397146137896052418496205395649571370311460844391937234195322389789466767672512908629536058037330147713302256394853680042055
| 2025-04-16T21:28:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.6863
|
unknown
| 0.127
| null | null | null | null | null |
CO_8330372921228955247006894
|
8330372921228955247006894440797772985852561639308844946071910567166450099492351907427820942244396647768652345966495400696645320104848121888803333153854482
|
3766857319096302869517855774627275554171821727684662661353876768295055999519009966217988665821016206721226076985517363076090446225292221813174971555699956
|
[
[
6.1130007,
-0.11387699,
0.31575621
],
[
-2.82571011,
5.25488266,
-0.16732837
],
[
0.41516481,
-0.28383826,
15.03429149
]
] |
[
[
-0.61409855,
0.05943025,
2.00183935
],
[
0.10622967,
-0.26905482,
13.17232437
],
[
-0.64732331,
5.60089259,
3.91022446
],
[
-0.30067624,
2.20276995,
5.1771748
],
[
2.34364793,
3.9871387,
5.09502651
],
[
1.99337893,
0.510458,
10.33719346
],
[
4.95666661,
0.45218923,
10.42476772
],
[
3.57251165,
3.01326409,
10.38253816
],
[
0.46297905,
3.10460393,
2.48067885
],
[
3.40189165,
1.33348954,
12.6137895
],
[
0.6949529,
3.14235259,
8.4684186
],
[
3.46474496,
1.29231633,
7.23334572
],
[
0.63507744,
-0.35827431,
7.55677957
],
[
2.49745731,
-0.07828853,
0.17515778
],
[
-1.89339619,
2.65528832,
0.10892182
],
[
1.2986317,
2.60708675,
-0.19010179
],
[
1.67974105,
2.42396998,
3.85258207
],
[
1.2101503,
5.02678027,
3.41530951
],
[
-0.97322726,
3.39745337,
3.64606258
],
[
4.80080141,
2.03951998,
11.49049073
],
[
2.17404826,
2.12499423,
11.36142294
],
[
3.42565451,
-0.17560295,
11.43605333
],
[
0.09683478,
3.12766197,
14.2400749
],
[
2.57470384,
1.65130728,
1.0614979
],
[
0.15794448,
0.3017162,
3.75100467
],
[
0.34307984,
-0.32910006,
11.08655692
],
[
-2.02221283,
4.46202377,
0.96502174
],
[
-0.44761265,
1.76428135,
1.33897735
],
[
1.29709427,
4.177489,
1.12156647
],
[
1.8660884,
0.65390066,
13.77387966
],
[
4.48701148,
0.57342525,
14.0596888
],
[
3.29757083,
2.86766025,
13.84478437
],
[
-0.91595955,
4.05515312,
8.93145648
],
[
0.55299171,
1.31307255,
8.98619793
],
[
2.30176003,
4.0168316,
9.06763955
],
[
2.0976752,
0.51847901,
6.26394918
],
[
5.11525522,
0.464929,
6.65747832
],
[
3.81121482,
2.99201847,
6.44436661
],
[
0.85353664,
3.23406576,
6.59673796
],
[
3.53367812,
1.3201722,
9.07753381
]
] |
[
true,
true,
true
] |
Al2Ga9In5O24
|
Al2Ga9In5O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.05,
0.225,
0.125,
0.6
] |
[
13,
49,
49,
49,
49,
31,
31,
31,
31,
13,
31,
31,
49,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5028423680620222973129722
|
5028423680620222973129722837186543316274879261449907097354855731207029544383801795094212361342995654470834114564319527298475429275687637060102327318832146
| 2025-04-17T18:37:27
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2731
|
unknown
| 0.12872
| null | null | null | null | null |
CO_4306967666975785427550987
|
4306967666975785427550987306180560924189384414547166297913795424709677215525142305191971954086032057304078126881278166666634018514433057428627098075521349
|
4704355541527886262895876367431983868383393572330679589486622540350955025335468795793144348239478425717570627598093262898462446060623609528443803748817980
|
[
[
6.03222414,
-0.07075452,
-0.14020551
],
[
-2.86603856,
5.2980305,
-0.09204269
],
[
-0.1703918,
0.11674841,
14.78619336
]
] |
[
[
4.25456529,
-0.02463493,
2.38702207
],
[
3.8556756,
2.97856027,
1.50467534
],
[
0.9691766,
1.04794218,
2.2690478
],
[
1.61268385,
4.56846419,
11.96998603
],
[
-1.34329461,
4.64579708,
12.37293209
],
[
0.07711172,
2.04729456,
12.36476669
],
[
-0.51615475,
-0.11904361,
0.00490511
],
[
-0.14011389,
0.01718018,
5.47350407
],
[
-0.1016657,
0.13352939,
9.22437103
],
[
-0.06254965,
3.40354638,
4.37088259
],
[
3.061705,
1.93853375,
11.77182751
],
[
2.89875205,
0.05007201,
7.28171789
],
[
-1.55445324,
2.70722578,
7.34054699
],
[
1.48135672,
2.67430917,
7.26174662
],
[
0.04504129,
3.67362169,
9.79378465
],
[
2.94642605,
1.73930538,
4.54932372
],
[
-1.71097875,
4.87534843,
0.85003433
],
[
-0.6530779,
1.455184,
1.32066922
],
[
1.77225474,
3.97040648,
1.03373063
],
[
1.57651244,
1.14569126,
13.07108065
],
[
4.65668179,
0.91287191,
13.11903205
],
[
3.05000553,
3.86069385,
13.04053785
],
[
0.22917682,
3.82784857,
13.08873951
],
[
2.84717403,
1.25104529,
1.97666063
],
[
4.48264515,
0.88773402,
6.11796308
],
[
2.9547784,
3.54597707,
6.02753472
],
[
1.39709318,
0.83928993,
6.16510594
],
[
1.32089318,
4.35856166,
8.34812872
],
[
-1.26748979,
4.37830269,
8.46183026
],
[
-0.01818246,
2.12028444,
8.52358997
],
[
-0.15727448,
0.09517318,
3.69090971
],
[
-0.07533882,
0.17326657,
11.22469704
],
[
-0.0424124,
3.49122136,
6.20408
],
[
2.9759147,
1.81432372,
8.09524044
],
[
1.1929112,
2.42034909,
3.66494328
],
[
3.18926087,
-0.28374978,
3.96083722
],
[
4.42987689,
2.84961464,
3.61014564
],
[
-1.23758998,
2.94576967,
11.05470483
],
[
1.44199509,
3.00783096,
10.85248049
],
[
0.21189728,
5.24513435,
10.83129837
]
] |
[
true,
true,
true
] |
Al4Ga8In4O24
|
AlGa2InO6
|
A6B2CD
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
31,
49,
31,
13,
31,
31,
31,
13,
49,
13,
49,
31,
31,
31,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5008292253676995751111556
|
5008292253676995751111556657666994093025856362783468039742819292283402220194681652240537640615951097827307427584351230464254431662536125134169963014397295
| 2025-04-16T17:25:54
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.1608
|
unknown
| 0.1026
| null | null | null | null | null |
CO_9442429944118305304480763
|
944242994411830530448076388334413412742087760938188139050104691543879558257845651473619140295927523512090039704068139330892806688032072649002169569786313
|
12025101163903096617153605749850418175322614739139768776347181788877393303207116102007096309857043694824172962012686371246814847781409792834816046602001425
|
[
[
5.23306069,
0.0290994,
0.0102333
],
[
-2.64192956,
4.51804896,
-0.01752676
],
[
-0.02778338,
0.04024455,
13.89356876
]
] |
[
[
-0.00337596,
0.00535587,
1.77010504
],
[
-0.0178404,
0.02544007,
8.8920661
],
[
-0.02347731,
0.03483692,
11.8776359
],
[
-0.00978147,
0.01425351,
4.89663632
],
[
2.5944828,
1.54469381,
6.71786685
],
[
2.58121228,
1.56468336,
13.52231055
],
[
2.60297496,
1.53340934,
2.65056973
],
[
2.58877163,
1.55321088,
9.57914539
],
[
-0.0394531,
3.05390121,
11.15793388
],
[
-0.02557972,
3.03416677,
4.33536207
],
[
-0.03140772,
3.0426375,
7.23623551
],
[
-0.01687806,
3.02248315,
0.13398178
],
[
3.77087538,
0.04758655,
3.56032848
],
[
0.7272462,
1.26660736,
3.55103003
],
[
-1.92855879,
3.26415084,
3.54048296
],
[
1.97940305,
3.1202383,
10.49167015
],
[
-0.9872813,
1.27023338,
10.49138472
],
[
1.53561271,
0.24723189,
10.49920477
],
[
1.17593795,
1.60140743,
8.1693428
],
[
3.34502925,
2.74887385,
8.17043445
],
[
3.25401962,
0.29628558,
8.17724869
],
[
1.99750826,
0.05692437,
1.02953419
],
[
1.63638116,
2.79157967,
1.02153074
],
[
4.18487939,
1.7372218,
1.02919579
],
[
-1.67550726,
3.15469608,
12.76116835
],
[
0.85699218,
4.42531509,
12.76298437
],
[
0.69129893,
1.59658529,
12.77042879
],
[
-0.90745103,
1.47987757,
5.84279078
],
[
-0.9391608,
4.57889991,
5.83410547
],
[
1.75995014,
3.05666114,
5.84329515
]
] |
[
true,
true,
true
] |
Al5GaIn6O18
|
Al5GaIn6O18
|
A18B6C5D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.16666666666666666,
0.03333333333333333,
0.2,
0.6
] |
[
49,
49,
13,
13,
13,
31,
49,
13,
49,
49,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5004507407857384116556841
|
5004507407857384116556841621815056713181163360261248439872927834432216055933087286582319404789156442350089461253098998452460175718736474676401763889966456
| 2025-04-16T15:45:48
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2023
|
unknown
| 0.03596
| null | null | null | null | null |
CO_2880519125406344045285954
|
2880519125406344045285954878276988007854870045336948886316764551518878150819020184719346973224175925070096391121945073950561920718934129038511515648655855
|
8726012852505141173290137866970494343779424146686653122331943926561614726678640442607918822679501760638500718946420179356017369680642743048677981516766769
|
[
[
11.036295,
-0.044488,
0.106196
],
[
0.091012,
9.201209,
0.091711
],
[
-0.133025,
0.036478,
9.989926
]
] |
[
[
1.909438,
7.695171,
7.081509
],
[
7.402869,
7.726131,
7.075393
],
[
3.62719,
1.426773,
1.964521
],
[
9.139366,
1.394558,
2.019914
],
[
0.884223,
3.156884,
1.955049
],
[
6.403765,
3.079289,
2.07615
],
[
4.638398,
5.991856,
7.097674
],
[
10.160379,
6.064728,
7.107099
],
[
0.944778,
6.140247,
-0.061249
],
[
6.569089,
6.092291,
0.093953
],
[
4.573958,
2.945669,
4.888155
],
[
9.982987,
3.084311,
5.037354
],
[
1.711983,
1.451823,
4.993183
],
[
7.283754,
1.486578,
4.987908
],
[
3.611686,
7.733228,
10.025855
],
[
9.173262,
7.715586,
10.032003
],
[
0.723582,
0.31323,
9.949096
],
[
6.250729,
0.326297,
9.987505
],
[
4.67818,
8.885565,
5.134133
],
[
10.147641,
8.858792,
5.136463
],
[
1.915245,
4.857638,
5.053321
],
[
7.330055,
4.860101,
5.155364
],
[
3.534977,
4.3906,
10.06542
],
[
9.086564,
4.298685,
10.057556
],
[
3.645317,
1.434761,
7.784327
],
[
9.018964,
1.400062,
7.804027
],
[
1.881169,
7.775812,
2.805443
],
[
7.352424,
7.871323,
2.91637
],
[
4.609341,
5.968137,
2.895579
],
[
10.131325,
5.961382,
2.859021
],
[
0.884728,
3.278973,
7.834759
],
[
6.277334,
3.313378,
8.024598
],
[
4.535467,
6.144641,
8.989721
],
[
10.149654,
6.123619,
9.002223
],
[
0.850551,
3.172222,
3.839515
],
[
6.323242,
3.042404,
3.976189
],
[
3.619759,
1.480207,
3.862252
],
[
8.987135,
1.394823,
3.903124
],
[
1.878599,
7.700402,
8.986793
],
[
7.464935,
7.798982,
8.967287
],
[
2.76876,
-0.02168,
6.326764
],
[
8.206118,
0.030316,
6.284422
],
[
2.788848,
9.143389,
1.327814
],
[
8.316001,
9.122519,
1.342452
],
[
5.47842,
4.586084,
1.405156
],
[
11.014217,
4.613053,
1.343013
],
[
0.035982,
4.61101,
6.30587
],
[
5.646902,
4.474481,
6.533954
],
[
0.249236,
7.501935,
1.123313
],
[
5.762388,
7.645216,
1.316486
],
[
5.169644,
1.632973,
6.131741
],
[
10.76369,
1.494127,
6.250583
],
[
2.497115,
2.995102,
6.263514
],
[
8.01988,
2.848875,
6.151659
],
[
3.074712,
6.314324,
1.237926
],
[
8.575091,
6.246581,
1.151711
],
[
5.638279,
7.489848,
6.532889
],
[
11.186135,
7.533622,
6.566774
],
[
-0.120016,
1.663648,
1.374472
],
[
5.412367,
1.611407,
1.446978
],
[
2.671732,
2.966906,
1.439847
],
[
8.15726,
2.907608,
1.456469
],
[
2.876175,
6.187771,
6.512059
],
[
8.403854,
6.238009,
6.520194
],
[
1.767483,
1.625882,
8.728161
],
[
7.062951,
1.693983,
8.590216
],
[
3.705106,
7.591929,
3.836273
],
[
9.24151,
7.605752,
3.761211
],
[
0.9833,
6.115841,
3.684671
],
[
6.467741,
6.19491,
3.809738
],
[
4.547657,
3.089078,
8.749057
],
[
9.996391,
2.991551,
8.733927
],
[
4.43504,
-0.121546,
9.005941
],
[
9.940995,
-0.094133,
9.042156
],
[
0.872136,
9.236738,
3.917773
],
[
6.487773,
9.331585,
4.159018
],
[
3.789719,
4.453345,
4.159088
],
[
9.044629,
4.55311,
3.96331
],
[
1.715011,
4.789304,
9.078573
],
[
7.287306,
4.595604,
8.962575
]
] |
[
true,
true,
true
] |
Ga14In18O48
|
Ga7In9O24
|
A24B9C7
|
[
"Ga",
"In",
"O"
] |
[
0.175,
0.225,
0.6
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
31,
49,
49,
31,
31,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5004937208632921518584785
|
5004937208632921518584785075161843282214905141736456006400724467688755846663289904544684371200085768451726806127826778034517979778011874473361782738378734
| 2025-04-16T17:45:43
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.7529
|
unknown
| 0.07696
| null | null | null | null | null |
CO_2331653234866491259633475
|
233165323486649125963347509178592558197775720804303589184605386993867839342667195224109901957155246708992841792391053771316007916638312976063838486994184
|
7065244425205596212564925011378187569330267337003872228428294134438784567334069302929846047160236924526731142959975757897209784485062015468640650460474263
|
[
[
9.31411942,
0.08953455,
0.0464054
],
[
-0.05254785,
9.34098623,
0.10035541
],
[
-0.01006931,
-0.02092519,
9.35058534
]
] |
[
[
6.98814968,
2.4001814,
7.10599988
],
[
2.27472703,
6.965064,
7.16434149
],
[
6.91593808,
7.13037719,
2.37236791
],
[
6.95316087,
7.10818717,
7.17404546
],
[
2.31294282,
6.95985133,
2.29390767
],
[
6.92658364,
2.42939355,
2.37035265
],
[
2.32602611,
2.30219341,
7.11447107
],
[
2.3452923,
2.33829717,
2.32570447
],
[
6.94383097,
4.42915603,
4.77191573
],
[
2.32523363,
8.95338433,
0.09166147
],
[
6.94032414,
5.09000616,
0.02757686
],
[
4.59817808,
7.1058408,
4.48186947
],
[
-0.01236895,
2.33133748,
9.02531107
],
[
-0.07998104,
7.01249616,
5.18817845
],
[
4.29852789,
4.66772065,
7.13228663
],
[
9.01925433,
0.11057896,
2.3333363
],
[
5.01928239,
0.01839126,
7.08837815
],
[
2.26390085,
5.00437721,
4.7330253
],
[
6.99877442,
0.427908,
-0.02617833
],
[
2.3061718,
4.29331154,
0.02690562
],
[
4.64112731,
2.35418109,
5.12380294
],
[
-0.00357374,
6.95749889,
0.32017563
],
[
-0.00766928,
2.34643655,
4.37139627
],
[
4.88981186,
4.68542133,
2.34055274
],
[
0.33802435,
-0.03223878,
7.08025078
],
[
4.31115487,
0.06351585,
2.3383559
],
[
2.37336717,
0.31814368,
4.7472942
],
[
4.65807175,
2.35221395,
0.36804087
],
[
0.31118282,
4.65557354,
2.31089634
],
[
6.94995328,
9.13322794,
4.90235902
],
[
4.60733208,
7.00346562,
9.03424747
],
[
8.93680446,
4.78456551,
7.17098905
],
[
5.59720924,
3.59836231,
6.31189854
],
[
3.57701052,
8.29471042,
7.97238571
],
[
8.25411047,
5.73964146,
1.40035631
],
[
5.69629115,
5.75982268,
7.88856501
],
[
5.88386089,
5.84800674,
3.70419595
],
[
7.79471738,
3.74950094,
8.35922222
],
[
1.31937217,
8.17043488,
5.88944942
],
[
7.82157447,
5.95870226,
5.9052978
],
[
3.68758808,
6.12753118,
5.90761229
],
[
8.23145854,
7.98336416,
3.91217447
],
[
5.70720103,
1.44160383,
8.33578004
],
[
5.63849034,
7.95801174,
5.96101277
],
[
3.4721161,
5.74625374,
3.08515072
],
[
5.75932906,
1.07121791,
1.49322888
],
[
1.0602444,
3.64458356,
7.90413621
],
[
3.52423199,
3.59424165,
1.496838
],
[
3.1804117,
3.49340691,
5.87149151
],
[
1.4706489,
5.69557948,
1.007071
],
[
7.77109692,
1.27028373,
3.73413956
],
[
1.44032411,
3.53056986,
3.54105018
],
[
5.60795444,
3.16227462,
3.63472417
],
[
0.95917406,
1.47493281,
5.90723872
],
[
3.58712317,
7.80835433,
1.05650576
],
[
3.68638704,
1.58797896,
3.62925425
],
[
1.13648498,
8.16741224,
1.48184867
],
[
8.21398769,
3.66367589,
3.14008972
],
[
3.68189468,
1.10640389,
6.33086106
],
[
1.14365569,
1.16240952,
3.17174837
],
[
1.54948726,
0.97666016,
8.29817931
],
[
3.11908064,
8.16003344,
3.60776599
],
[
6.14164349,
3.67181257,
1.09291712
],
[
3.11406442,
1.01922156,
1.08753104
],
[
8.10732406,
1.6692505,
1.05306615
],
[
3.55807598,
3.18605394,
8.34440564
],
[
0.85667977,
6.23090626,
3.61894176
],
[
1.1177504,
3.11989038,
1.03901179
],
[
8.27730677,
1.07786748,
7.95959922
],
[
0.92844836,
5.74185737,
6.31772572
],
[
5.64238242,
8.50858094,
3.4305731
],
[
8.2061792,
8.39690284,
6.43454616
],
[
7.91132568,
8.36861604,
0.89356187
],
[
6.09943938,
1.15378734,
5.81081504
],
[
3.19785539,
5.66529165,
8.39989371
],
[
6.0716335,
8.31418762,
8.44158955
],
[
0.99082307,
7.85912808,
8.40156651
],
[
5.61413927,
6.12688736,
0.97920459
],
[
8.39522433,
3.34900118,
5.91739469
],
[
8.22840951,
6.23002653,
8.36845683
]
] |
[
true,
true,
true
] |
Al17Ga10In5O48
|
Al17Ga10In5O48
|
A48B17C10D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2125,
0.125,
0.0625,
0.6
] |
[
31,
31,
49,
13,
13,
13,
13,
13,
49,
13,
13,
31,
31,
13,
13,
49,
13,
49,
13,
13,
13,
13,
31,
31,
13,
31,
49,
31,
31,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5015036319399962379902462
|
5015036319399962379902462394476563185046390832576025867508396398132458312396295001252973126416756407909561590936890242846522678585016268436098860591315573
| 2025-04-16T17:20:39
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3113
|
unknown
| 0.02376
| null | null | null | null | null |
CO_7424902565501426399704423
|
7424902565501426399704423129586150406361391199438051097179719919524910597724307753484028215244354484535845120514936959240010240044864357065855826671017889
|
176157468899069958640071778538359244398047789571666468709519736176634386656556260295315562131349825714352345961919726610683801055629572211719711941596883
|
[
[
26.032094,
0.05745,
0.08525
],
[
-0.023479,
6.471099,
0.0107
],
[
-1.336868,
-0.008922,
5.899262
]
] |
[
[
11.684842,
-0.071995,
1.355771
],
[
11.674218,
3.22293,
1.331941
],
[
24.619276,
0.071115,
1.322844
],
[
24.621222,
3.180508,
1.31629
],
[
0.10447,
0.014237,
4.686377
],
[
0.134788,
3.132392,
4.685036
],
[
13.201188,
-0.060427,
4.796245
],
[
13.231027,
3.25502,
4.78465
],
[
4.882281,
1.621499,
1.135283
],
[
4.907333,
4.767785,
1.141098
],
[
18.13847,
1.647094,
1.268393
],
[
18.085002,
4.794587,
1.284998
],
[
6.457274,
1.609103,
4.608875
],
[
6.4285,
4.793664,
4.611538
],
[
19.71066,
1.629775,
4.759418
],
[
19.665299,
4.8167,
4.783508
],
[
10.026663,
1.63091,
4.111433
],
[
9.957542,
4.794091,
4.112934
],
[
23.159878,
1.619431,
4.177959
],
[
23.173362,
4.855594,
4.202389
],
[
1.584403,
1.583986,
1.828079
],
[
1.52154,
4.804208,
1.820376
],
[
14.783452,
1.647832,
1.959759
],
[
14.788593,
4.79369,
1.983331
],
[
3.481109,
-0.036225,
3.998031
],
[
3.451945,
3.18621,
3.998304
],
[
16.724435,
-0.027823,
4.119241
],
[
16.683103,
3.222044,
4.155964
],
[
7.944707,
-0.023819,
1.812724
],
[
8.022518,
3.203564,
1.776408
],
[
21.16076,
-0.000402,
1.956391
],
[
21.209948,
3.224743,
1.960138
],
[
10.069477,
-0.023845,
2.63463
],
[
10.186163,
3.219835,
2.543047
],
[
23.303922,
0.095899,
2.694827
],
[
23.316614,
3.145166,
2.70288
],
[
1.393206,
0.047737,
3.279085
],
[
1.473957,
3.110103,
3.339153
],
[
14.66273,
-0.122009,
3.339526
],
[
14.662912,
3.293543,
3.501373
],
[
3.548282,
1.656462,
2.487562
],
[
3.61785,
4.720404,
2.546198
],
[
16.865515,
1.712108,
2.689873
],
[
16.766493,
4.719549,
2.645392
],
[
7.865093,
1.623261,
3.340198
],
[
7.830884,
4.788645,
3.336381
],
[
21.132032,
1.617787,
3.512719
],
[
21.046243,
4.839619,
3.47961
],
[
9.672937,
-0.024319,
5.350283
],
[
9.648086,
3.208834,
5.503534
],
[
22.848974,
0.119957,
5.407884
],
[
22.814608,
3.114244,
5.411092
],
[
1.953911,
0.076463,
0.585595
],
[
1.882595,
3.081266,
0.597768
],
[
15.192043,
-0.134042,
0.821536
],
[
15.116611,
3.341207,
0.679649
],
[
3.144003,
1.686038,
5.220541
],
[
3.086945,
4.694293,
5.234673
],
[
16.308491,
1.697275,
5.365334
],
[
16.376879,
4.725788,
5.365205
],
[
8.348302,
1.576967,
0.470706
],
[
8.32297,
4.843379,
0.475167
],
[
21.538884,
1.611236,
0.632855
],
[
21.594981,
4.854839,
0.636107
],
[
-0.89988,
1.577415,
4.383265
],
[
-0.726446,
4.800267,
4.46122
],
[
12.195553,
1.716926,
4.545373
],
[
12.106722,
4.701845,
4.448465
],
[
12.668148,
1.697928,
1.662982
],
[
12.791585,
4.698169,
1.639126
],
[
25.647312,
1.628243,
1.619445
],
[
25.432845,
4.864827,
1.546944
],
[
5.600474,
-0.032842,
4.296501
],
[
5.454918,
3.194088,
4.329333
],
[
18.833468,
-0.01111,
4.461132
],
[
18.700536,
3.216225,
4.4743
],
[
5.788183,
-0.032013,
1.361777
],
[
5.87237,
3.190176,
1.440991
],
[
18.998709,
-0.016836,
1.519476
],
[
19.088638,
3.230656,
1.573582
]
] |
[
true,
true,
true
] |
Ga19In13O48
|
Ga19In13O48
|
A48B19C13
|
[
"Ga",
"In",
"O"
] |
[
0.2375,
0.1625,
0.6
] |
[
49,
31,
31,
31,
31,
31,
49,
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
49,
31,
49,
31,
49,
49,
31,
49,
31,
49,
31,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5013110907283753398900818
|
5013110907283753398900818024306632836231277850627202069614741290779897925833099943282516397313626321729123564584388490400639664226556647857151522959787932
| 2025-04-16T18:44:03
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2886
|
unknown
| 0.154
| null | null | null | null | null |
CO_4166143277398943271630494
|
4166143277398943271630494305730452045079276143670231935079138501381430117691589496616416181521375195070765481615078018030889107029529116135397852066339416
|
8913175513258109108011920812173824776786759756440087268230376352875286879361135290456354883954961290572866963084721875546381111448635835907621571087307911
|
[
[
6.78974158,
-0.05952751,
-0.02565682
],
[
-3.13384068,
5.84854195,
0.01797352
],
[
0.11887428,
0.04586457,
24.07333151
]
] |
[
[
0.35472131,
0.08073139,
6.18044644
],
[
-0.00154003,
0.12464678,
18.07465531
],
[
5.17380395,
2.72443532,
5.91554557
],
[
5.63203411,
3.43132856,
18.32678739
],
[
3.78920321,
-0.25016154,
5.79584234
],
[
3.4604892,
0.04808693,
18.19558399
],
[
1.72871382,
3.03190102,
6.13941409
],
[
1.9521685,
2.94414983,
18.39153029
],
[
-0.01129385,
0.18903583,
0.16254645
],
[
0.05802343,
0.33734261,
12.12684839
],
[
5.25163083,
2.82954594,
-0.06623307
],
[
5.03732539,
2.32932705,
11.8351045
],
[
3.33990149,
-0.08208208,
-0.11507527
],
[
2.80257432,
0.07550051,
11.87028684
],
[
2.10778448,
2.95220524,
-0.2948367
],
[
2.12212079,
3.19593635,
11.75421647
],
[
0.05619775,
1.85701589,
3.1183385
],
[
-0.11214244,
2.1634611,
15.13033043
],
[
-1.3828425,
4.84397699,
3.27975688
],
[
-1.40842577,
5.08856347,
15.09120573
],
[
3.47484245,
1.75829525,
2.90093647
],
[
3.40105747,
1.88124249,
15.38020742
],
[
2.05786431,
4.65235334,
2.81543862
],
[
2.09231177,
4.81958528,
15.01986371
],
[
1.75655841,
1.12446407,
9.03073743
],
[
1.78483588,
0.98480813,
21.18432006
],
[
0.23009173,
4.08179916,
9.11176226
],
[
0.34813865,
3.96115901,
21.17628835
],
[
5.31754895,
0.81670026,
8.8416306
],
[
5.27050233,
0.88271953,
21.1127674
],
[
3.79383348,
3.74905168,
8.93111024
],
[
3.83722817,
3.79105945,
20.97013423
],
[
0.2681958,
2.07364476,
5.0703834
],
[
-0.09177977,
2.31226743,
17.43823396
],
[
-1.10367454,
4.94681859,
5.23264064
],
[
-1.13805431,
4.94928491,
17.23749055
],
[
3.53364275,
1.43584799,
4.98805498
],
[
3.26133778,
1.63439667,
17.1830464
],
[
1.78356745,
4.4981099,
4.89020065
],
[
1.80950393,
4.79230536,
17.22418396
],
[
1.61272784,
1.53982926,
7.23987939
],
[
1.87954554,
0.89321728,
19.20951915
],
[
0.6194004,
4.20399188,
7.04860287
],
[
0.1813995,
4.2979912,
19.30531711
],
[
5.17938043,
0.66186217,
6.74129006
],
[
4.97659209,
0.77264471,
19.07735926
],
[
3.44349138,
3.69288707,
6.81156297
],
[
3.97421874,
3.77376472,
19.04634857
],
[
1.45326379,
0.91226513,
10.90480395
],
[
1.56055805,
1.28630792,
23.13611361
],
[
0.31195206,
4.33092628,
11.25508019
],
[
0.56258926,
3.73591743,
23.1302363
],
[
5.60468686,
0.92349461,
10.86742878
],
[
5.46555397,
0.83174872,
23.17454877
],
[
4.2274355,
3.63331205,
10.86081854
],
[
3.62735502,
3.3423364,
22.6936678
],
[
-0.39109578,
1.54224065,
1.3443341
],
[
-0.34373437,
1.98285444,
12.98632099
],
[
-1.71308979,
4.93335053,
0.65723813
],
[
-1.6194578,
5.49620992,
13.05739825
],
[
3.37637321,
1.94287464,
0.78386064
],
[
3.49220673,
1.64969607,
12.46148732
],
[
2.33198284,
4.61088076,
0.71938108
],
[
2.56280182,
4.91367512,
12.94277127
],
[
0.17300393,
-0.00969002,
3.36653945
],
[
0.01461184,
0.20802192,
15.71766146
],
[
5.28610093,
2.91267525,
3.23495792
],
[
4.81005278,
3.01843866,
15.00593005
],
[
3.29646655,
-0.3135135,
2.49816109
],
[
3.56640409,
0.14971086,
14.75988631
],
[
1.6068571,
2.62345201,
2.76404258
],
[
1.85136832,
2.75574993,
14.80170658
],
[
0.3967998,
-0.17707992,
8.66292681
],
[
0.26797694,
-0.19555544,
21.08372839
],
[
5.40185245,
2.87522125,
8.42526654
],
[
5.56159823,
3.0019963,
21.03235064
],
[
3.32648462,
0.32454571,
9.12763733
],
[
3.35667385,
-0.07056192,
21.55077347
],
[
2.07129879,
2.98892134,
9.42761634
],
[
1.96117189,
3.07200447,
20.76052116
]
] |
[
true,
true,
true
] |
Al13Ga4In15O48
|
Al13Ga4In15O48
|
A48B15C13D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1625,
0.05,
0.1875,
0.6
] |
[
49,
49,
49,
13,
13,
13,
13,
49,
13,
13,
49,
13,
49,
13,
13,
49,
13,
49,
31,
49,
49,
31,
49,
49,
13,
31,
49,
13,
49,
49,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1073415469801080133238902
|
10734154698010801332389029034739311859614761552862226085549121588066663910496436785647215895138678875008821856944830122535022821898738110288154688907396417
| 2025-04-16T17:10:53
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.74
|
unknown
| 0.09204
| null | null | null | null | null |
CO_1837572728342030164431389
|
1837572728342030164431389772380294080210918279452972513426239475462012134498285675983270298030702262831826771602525840716468026755794138706909715205756804
|
12454882047853028933321762463121758291611161050557992745596882683830534851497634414691360306067774444272741722347161493396412561488458680908708426071813633
|
[
[
9.65996488,
0.04896173,
-0.07077955
],
[
-0.04270575,
9.63276143,
-0.02053017
],
[
0.05255787,
-0.0322654,
9.65953205
]
] |
[
[
7.2090023,
2.50059209,
7.18490562
],
[
2.53353588,
7.27526473,
7.22453892
],
[
7.25287599,
7.27050258,
2.29230671
],
[
7.18292161,
7.23252097,
7.24312785
],
[
2.36795037,
7.29335861,
2.35533594
],
[
7.30710084,
2.47600205,
2.38363731
],
[
2.52596328,
2.25172559,
7.27706162
],
[
2.32669103,
2.28843825,
2.37904506
],
[
7.30345399,
4.49984539,
4.69343717
],
[
2.35838123,
9.28365576,
0.04210303
],
[
7.23399582,
5.31462878,
-0.10196322
],
[
4.82621908,
7.23713575,
4.44700467
],
[
0.05882558,
2.38767027,
9.42546739
],
[
-0.06891455,
7.18478593,
5.10755581
],
[
4.65991552,
4.80626561,
7.20050916
],
[
9.38281053,
0.05881468,
2.34454833
],
[
5.06077467,
-0.06657783,
7.20369942
],
[
2.46604235,
5.03149484,
4.7182196
],
[
7.21348582,
0.37079396,
-0.03978823
],
[
2.4290311,
4.53555978,
-0.02510253
],
[
4.94045099,
2.46019527,
4.94593198
],
[
-0.02827602,
7.27591172,
0.30610022
],
[
-0.00176709,
2.26849007,
4.53193044
],
[
5.23350746,
4.87195207,
2.28646291
],
[
0.35062247,
-0.02418238,
7.31367106
],
[
4.50029543,
0.01888557,
2.41551743
],
[
2.42514244,
0.27780734,
4.86113844
],
[
4.85132611,
2.46680906,
0.29859712
],
[
0.20778203,
4.78878977,
2.32203181
],
[
7.16549282,
9.37855951,
4.76991988
],
[
4.82736538,
7.31818254,
9.34795191
],
[
9.33359518,
4.85216123,
7.20603274
],
[
6.08054078,
3.83358398,
5.96960563
],
[
3.79239509,
8.66753267,
8.31946108
],
[
8.38772016,
5.99486416,
1.29862159
],
[
6.21126839,
5.85580546,
8.1007357
],
[
6.45032692,
5.93070282,
3.73154641
],
[
8.25482563,
3.81600036,
8.7394498
],
[
1.46948592,
8.54885865,
5.7953161
],
[
7.98856056,
5.93000375,
5.8276275
],
[
3.86833877,
6.28509296,
5.84281131
],
[
8.60541418,
8.27250996,
3.48497213
],
[
5.71945839,
1.4023513,
8.43749207
],
[
5.74890393,
8.11987837,
5.99999213
],
[
3.72769154,
6.04003197,
3.20185313
],
[
6.03322887,
1.30278143,
1.54690035
],
[
1.2132022,
3.68331693,
8.24184245
],
[
3.64383988,
3.74743393,
1.41854038
],
[
3.56431779,
3.46631973,
5.73181921
],
[
1.46312477,
6.00455329,
0.9127708
],
[
8.22052918,
1.27708389,
3.65507491
],
[
1.24647073,
3.50969332,
3.84834645
],
[
5.93043549,
3.14675359,
3.57397115
],
[
1.06376885,
1.48182083,
5.84338892
],
[
3.62911213,
8.06781996,
1.03367556
],
[
3.72006462,
1.49340114,
3.88134977
],
[
1.11998241,
8.68379037,
1.5098954
],
[
8.28801621,
3.84432255,
3.20226802
],
[
3.5707601,
0.62800113,
6.33968051
],
[
1.05575386,
0.86005125,
3.43853757
],
[
1.47739122,
1.06916315,
8.87749492
],
[
3.22471764,
8.52060446,
3.81903634
],
[
6.39641001,
3.79338422,
0.84953474
],
[
3.38058828,
1.05905966,
0.90804258
],
[
8.72052992,
1.64072152,
1.18425823
],
[
3.86588395,
3.33052638,
8.57433919
],
[
1.10541016,
6.33375565,
3.54104968
],
[
1.03318943,
3.31447502,
1.01162878
],
[
8.62140717,
1.29556758,
8.2037329
],
[
1.20529462,
5.83007229,
6.29956972
],
[
5.93395628,
8.42206897,
3.23221925
],
[
8.33672549,
8.52882708,
6.41810842
],
[
8.24024259,
8.60522386,
1.07215587
],
[
6.02700939,
1.17870891,
5.83119907
],
[
3.56380527,
5.99041401,
8.72876088
],
[
6.25126142,
8.41706101,
8.46184245
],
[
1.1816895,
8.12573708,
8.6723955
],
[
5.93975832,
6.53672053,
0.91276873
],
[
8.63229387,
3.30641767,
5.68133416
],
[
8.54604762,
6.55309636,
8.48070391
]
] |
[
true,
true,
true
] |
Al12Ga6In14O48
|
Al6Ga3In7O24
|
A24B7C6D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.075,
0.175,
0.6
] |
[
49,
49,
31,
13,
31,
13,
49,
49,
13,
13,
13,
31,
13,
49,
49,
13,
13,
49,
49,
31,
13,
31,
13,
49,
49,
49,
13,
31,
49,
49,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1074534665115697982028471
|
1074534665115697982028471617111723817476532741847003129494299905272198636902218827579912926010302668628998434104969592473968024484563574668093976219870572
| 2025-04-16T16:25:12
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.5485
|
unknown
| 0.07948
| null | null | null | null | null |
CO_1252516234345469037610232
|
12525162343454690376102328200448399404195554536483688840009405197608009100529356733206398114800895343257469904647435381255651022825453024823718059047042074
|
10470234817741703182935069498298693852240969997631447466574536736981713053061862248285775954981595293640161540626887174785477639671802606795140900273046
|
[
[
9.36769971,
0.00542629,
0.0126664
],
[
0.06078544,
9.44533736,
0.10543418
],
[
0.12715927,
-0.02849225,
9.36002976
]
] |
[
[
7.16606088,
2.28190253,
6.97774365
],
[
2.49903505,
7.08337999,
7.12453922
],
[
7.11434932,
7.11750888,
2.43142318
],
[
7.19310189,
7.10576172,
7.117881
],
[
2.37673237,
7.11254103,
2.44470404
],
[
7.0636869,
2.24582897,
2.37922711
],
[
2.41585277,
2.39628314,
6.9600115
],
[
2.36489552,
2.34964887,
2.39694176
],
[
7.18470723,
4.35490399,
4.77892575
],
[
2.38489709,
9.09038523,
0.10875891
],
[
7.04473262,
5.11941483,
0.02013289
],
[
4.80172642,
7.14900589,
4.44916515
],
[
0.03779261,
2.40644705,
9.04770317
],
[
0.1182755,
7.1183393,
5.16760822
],
[
4.56941446,
4.72604055,
7.09506897
],
[
9.0411599,
-0.07373788,
2.40843769
],
[
5.14077417,
-0.05779655,
6.98113865
],
[
2.4015005,
5.06136899,
4.77703694
],
[
7.01625361,
0.25831628,
-0.00903188
],
[
2.38146128,
4.4893544,
0.0730134
],
[
4.80155911,
2.23697075,
5.03428677
],
[
0.01984484,
7.07269786,
0.47337923
],
[
0.04792318,
2.21107591,
4.31802931
],
[
5.0933825,
4.74342248,
2.37712631
],
[
0.39664682,
-0.07511851,
6.96239675
],
[
4.38996834,
0.00486562,
2.37497492
],
[
2.38666887,
0.28609713,
4.66983421
],
[
4.72562137,
2.38355784,
0.30942729
],
[
0.35477905,
4.70273663,
2.38600721
],
[
7.1615584,
9.0536292,
4.78832795
],
[
4.86785392,
7.05839061,
9.05791962
],
[
9.19183174,
4.93814833,
7.23868024
],
[
5.88146234,
3.48585289,
6.31158368
],
[
3.83317289,
8.24425408,
7.89235885
],
[
8.33208569,
5.8259689,
1.62720156
],
[
5.92776498,
5.85392753,
7.88813392
],
[
6.26668376,
5.96732828,
3.74517594
],
[
7.95398323,
3.74626553,
8.14660338
],
[
1.63810237,
8.33311297,
5.83328513
],
[
8.11021098,
5.86125447,
5.95081099
],
[
3.8351577,
6.29549802,
5.90238057
],
[
8.43556884,
7.917728,
3.74112136
],
[
5.85166176,
1.45202929,
8.25707592
],
[
5.93058427,
7.87595893,
5.82549763
],
[
3.69449456,
5.9930465,
3.30933804
],
[
5.78740187,
1.02694797,
1.4743822
],
[
1.22468531,
3.96689254,
7.9946802
],
[
3.5368592,
3.7357106,
1.46898294
],
[
3.5584769,
3.57785851,
5.64266161
],
[
1.49746439,
5.84384802,
1.0749028
],
[
8.00417054,
0.99403608,
3.67234896
],
[
1.42745339,
3.48295832,
3.74426005
],
[
5.76684109,
3.06262517,
3.66424648
],
[
1.05344504,
1.30060877,
5.62843991
],
[
3.81116814,
7.91728157,
1.18806423
],
[
3.65411478,
1.49003093,
3.67036861
],
[
1.01680309,
8.28938185,
1.65663537
],
[
8.39143447,
3.48815131,
3.14114865
],
[
3.74024201,
0.91289174,
6.04256447
],
[
1.10062085,
0.93050454,
3.16615086
],
[
1.45036521,
1.00123731,
8.18105015
],
[
3.31911563,
8.4037775,
3.80769988
],
[
6.27294415,
3.57062142,
0.96974718
],
[
3.27068252,
1.17957131,
1.07429504
],
[
8.35149129,
1.29755466,
1.17364569
],
[
3.78427762,
3.3456218,
8.36867599
],
[
0.97517816,
6.22633894,
3.70939775
],
[
1.13396612,
3.32246886,
1.14014166
],
[
8.30747507,
0.96035884,
7.77931339
],
[
1.16201664,
5.9315667,
6.37210867
],
[
5.85542001,
8.35666358,
3.28784533
],
[
8.48070372,
8.32245307,
6.31747021
],
[
7.94920874,
8.29775818,
1.19515564
],
[
6.26163864,
1.06247371,
5.69860468
],
[
3.37729155,
5.85322025,
8.4693512
],
[
6.34488386,
8.2866081,
8.39182276
],
[
1.10556037,
7.86857717,
8.34657522
],
[
5.86874117,
6.34190269,
1.05088469
],
[
8.51318993,
3.00737857,
5.7767291
],
[
8.48930828,
6.26094826,
8.44389955
]
] |
[
true,
true,
true
] |
Al15Ga11In6O48
|
Al15Ga11In6O48
|
A48B15C11D6
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.1875,
0.1375,
0.075,
0.6
] |
[
13,
13,
13,
13,
31,
31,
49,
31,
49,
49,
31,
13,
49,
13,
31,
13,
31,
49,
31,
13,
13,
13,
13,
49,
13,
31,
13,
31,
31,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1027247524823815194878145
|
10272475248238151948781450531392290403729778958747130641447397238115161111267594936328057460225567969452243274967431365598434233402033629838984736441652840
| 2025-04-16T16:46:19
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.4281
|
unknown
| 0.05756
| null | null | null | null | null |
CO_4552749695179999232996793
|
4552749695179999232996793061284562901196788328892124298304121590920515862291306664138673796120938133915153324790632643916389551970768801157069486270945912
|
7031339537891160578896613615501632415017930452953442890547172640896022248490084515604267452609901855740903571955738162079873863218243038962303654195759697
|
[
[
4.97117365,
0.02841583,
0.00287481
],
[
-2.51041283,
4.29138377,
-0.00798018
],
[
-0.00953811,
0.02325232,
13.59066132
]
] |
[
[
-0.00166497,
0.00284784,
1.80814641
],
[
-0.00616531,
0.01488855,
8.93518282
],
[
-0.00847272,
0.01995749,
11.60138147
],
[
-0.00301519,
0.0083458,
4.69184168
],
[
2.47298553,
1.46038319,
6.4581745
],
[
2.46768084,
1.47197593,
13.24747789
],
[
2.47540838,
1.45415505,
2.60066759
],
[
2.47045921,
1.46546339,
9.40219571
],
[
-0.02448874,
2.8889228,
11.04503862
],
[
-0.01919654,
2.87797321,
4.36420709
],
[
-0.02154873,
2.88278643,
7.24742505
],
[
-0.01699611,
2.87085061,
0.12054401
],
[
3.51146814,
-0.14325885,
3.429221
],
[
0.5726017,
1.35777052,
3.42637151
],
[
-1.62967854,
3.12398701,
3.42148832
],
[
1.70631963,
3.01739348,
10.24424254
],
[
-0.77664057,
1.32429289,
10.24533925
],
[
1.50904,
0.03002799,
10.24849646
],
[
0.92732174,
1.4208725,
8.10432082
],
[
3.20731244,
2.82197833,
8.1035809
],
[
3.28075038,
0.14643333,
8.10764896
],
[
1.74085849,
0.09219452,
0.95539934
],
[
1.66749992,
2.76748347,
0.95121249
],
[
4.021029,
1.49337364,
0.95480615
],
[
-1.54187227,
2.87882619,
12.39822746
],
[
0.72167363,
4.21139391,
12.3976286
],
[
0.74380924,
1.58459225,
12.40145815
],
[
-0.59487497,
1.52869615,
5.63097002
],
[
-0.90312004,
4.05341472,
5.62663259
],
[
1.43757472,
3.05835768,
5.6293281
]
] |
[
true,
true,
true
] |
Al8Ga2In2O18
|
Al4GaInO9
|
A9B4CD
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.26666666666666666,
0.06666666666666667,
0.06666666666666667,
0.6
] |
[
31,
13,
13,
13,
49,
13,
49,
13,
13,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1027573807603734005014413
|
10275738076037340050144139565674461820508105920795146848617043690778083482124649189195163238887675585377936550243387023686575763781761823424639797711936811
| 2025-04-16T21:12:08
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.1016
|
unknown
| 0.04368
| null | null | null | null | null |
CO_3320116265565310420689464
|
3320116265565310420689464581136455842696436497249569660785452507686681130317829105414589730631080172694722472114157992779855817448391301562633547020088916
|
1292713333366495387601075614540168234825371776637609549885382850672194068462072160303026555024113701012076322341154506164878213411496192904500706990670570
|
[
[
9.24776435,
0.02935408,
-0.03131211
],
[
-0.00365291,
9.22934251,
-0.03106874
],
[
0.02550014,
0.02511804,
9.23234787
]
] |
[
[
6.9489566,
2.33793915,
6.9001892
],
[
2.33322119,
6.94018881,
6.87169757
],
[
6.92739395,
6.92972832,
2.26680679
],
[
6.93898579,
6.95281014,
6.86935267
],
[
2.34445712,
6.91935112,
2.29358016
],
[
6.9388058,
2.33480258,
2.28717102
],
[
2.32489998,
2.34909289,
6.9063341
],
[
2.33532508,
2.3445873,
2.31350537
],
[
6.94254267,
4.28934553,
4.5772095
],
[
2.32707604,
8.92185777,
-0.0501607
],
[
6.90427159,
4.95233785,
-0.04424248
],
[
4.65181818,
6.9103287,
4.24629093
],
[
0.00907865,
2.33758936,
8.88062717
],
[
0.00168508,
6.91227175,
4.91766175
],
[
4.3106358,
4.63341524,
6.90428739
],
[
8.90876907,
0.02601025,
2.30479316
],
[
4.99044845,
0.04686969,
6.92930547
],
[
2.32615399,
4.97721981,
4.60093181
],
[
6.92062923,
0.38319409,
-0.02491683
],
[
2.33360791,
4.27667279,
-0.00934755
],
[
4.64304526,
2.34131334,
4.94641766
],
[
-0.02055154,
6.92957797,
0.29705768
],
[
-0.00080266,
2.32088171,
4.30743856
],
[
4.97253749,
4.6397281,
2.27899978
],
[
0.32537418,
0.04030272,
6.89768969
],
[
4.33858057,
-0.00018146,
2.28287615
],
[
2.32141672,
0.35184385,
4.61061001
],
[
4.64776192,
2.3379409,
0.3099481
],
[
0.32431884,
4.63141106,
2.3292379
],
[
6.95139069,
8.89599543,
4.5798735
],
[
4.66341232,
6.95211472,
8.87243594
],
[
8.91465023,
4.63329374,
6.84645028
],
[
5.74686649,
3.62788769,
6.04727804
],
[
3.61463074,
8.18587543,
7.73215099
],
[
8.12842371,
5.60262265,
1.37341631
],
[
5.70637934,
5.68083354,
7.79107401
],
[
6.05483315,
5.66276486,
3.58574619
],
[
7.73470238,
3.60281136,
8.15295753
],
[
1.40930391,
8.17592098,
5.5452351
],
[
7.82523073,
5.67282856,
5.50121125
],
[
3.61092929,
6.09748879,
5.58725023
],
[
8.22877676,
7.76332848,
3.54236183
],
[
5.72285952,
1.57634931,
8.18300733
],
[
5.66676995,
7.7670531,
5.59119182
],
[
3.59584976,
5.59266132,
3.15396377
],
[
5.70799106,
1.04268259,
1.38692392
],
[
1.09210496,
3.59519645,
7.71875834
],
[
3.63838484,
3.59948526,
1.45320566
],
[
3.11844241,
3.60153843,
5.646852
],
[
1.4488927,
5.68903463,
1.0087193
],
[
7.80035975,
1.06588841,
3.64382597
],
[
1.45441902,
3.58947574,
3.66443857
],
[
5.65453437,
3.22518722,
3.5245306
],
[
1.04527792,
1.55959396,
5.67051531
],
[
3.64639107,
7.76214054,
1.00243663
],
[
3.62593898,
1.46175224,
3.54761859
],
[
1.08490155,
8.23500389,
1.43866771
],
[
8.18908862,
3.6150093,
3.19501187
],
[
3.55692834,
1.092249,
6.11976214
],
[
1.03924945,
1.09131683,
3.17636744
],
[
1.50842586,
1.11552998,
8.15668679
],
[
3.24166122,
8.13722547,
3.60179227
],
[
6.06285586,
3.60634198,
0.96866726
],
[
3.22358081,
1.10867406,
0.97014792
],
[
8.1903812,
1.48111078,
1.00836147
],
[
3.61183508,
3.11547368,
8.16465054
],
[
1.05153895,
6.10190242,
3.58372025
],
[
1.02916235,
3.16396394,
1.06214953
],
[
8.14348879,
1.05038954,
7.73951033
],
[
1.07649266,
5.65808945,
6.00948398
],
[
5.72509467,
8.23132334,
3.17066926
],
[
8.17976881,
8.22104188,
5.97083374
],
[
7.76015223,
8.2228708,
0.95031181
],
[
6.15219966,
1.05975609,
5.64554451
],
[
3.22719361,
5.72010332,
8.2228564
],
[
6.08232361,
8.23307601,
8.24385731
],
[
1.03316128,
7.80271371,
8.1197101
],
[
5.60184102,
6.05671026,
1.01705022
],
[
8.16930472,
3.1108271,
5.62302714
],
[
8.19902083,
6.09141833,
8.12739177
]
] |
[
true,
true,
true
] |
Al13Ga19O48
|
Al13Ga19O48
|
A48B19C13
|
[
"Al",
"Ga",
"O"
] |
[
0.1625,
0.2375,
0.6
] |
[
13,
31,
31,
31,
31,
31,
13,
31,
13,
31,
13,
13,
31,
13,
31,
31,
31,
13,
13,
31,
31,
31,
13,
13,
31,
31,
31,
13,
31,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1072390569344511633475337
|
10723905693445116334753374164828598939467495422681104096515727257389894311557850225489245024123977503804382096288492405755083102596120596290157305126878227
| 2025-04-16T17:14:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.8205
|
unknown
| 0.1476
| null | null | null | null | null |
CO_1191496179881935197161157
|
11914961798819351971611574523462864921118794551678093924972982739171510702392440264007354527161711360166997966526234704324758712122842094195316851524105897
|
3460896812504340426698188566478498891367192894173527816513717808096153180443339405765458304146111848401623343448752358500159621241746337725935558642284644
|
[
[
10.32934906,
0.01162132,
-0.17116498
],
[
5.02561673,
3.02013476,
-0.16811637
],
[
-0.08990388,
-0.18426866,
14.74359342
]
] |
[
[
8.52945177,
-0.15355217,
13.94042314
],
[
6.9368897,
0.01650998,
2.12668904
],
[
5.26259063,
-0.17361195,
0.02968942
],
[
9.49011423,
1.60402349,
2.07939829
],
[
4.35821937,
1.56585479,
2.08376211
],
[
5.08698566,
0.02473476,
5.48411298
],
[
1.93240712,
0.071576,
4.39831894
],
[
8.70982056,
0.08053391,
4.8123013
],
[
2.26285943,
1.34743031,
7.35687954
],
[
7.61131639,
1.35706162,
7.34139716
],
[
8.39319048,
-0.19140343,
10.2256575
],
[
5.09850677,
-0.20941787,
9.27654625
],
[
3.28489678,
-0.17185424,
12.36181781
],
[
1.52296645,
-0.2240659,
9.84576484
],
[
5.84815004,
1.35149771,
12.28370785
],
[
11.0624179,
1.24346845,
12.18114139
],
[
3.75752261,
-0.17100894,
1.07208327
],
[
1.64008764,
-0.21837633,
13.24388662
],
[
6.06767699,
1.22852305,
0.91922829
],
[
11.0237975,
1.62783483,
1.00992881
],
[
8.67543578,
0.12950995,
0.98544415
],
[
6.7113364,
-0.17394148,
13.36138838
],
[
9.33968943,
1.43008146,
13.26256893
],
[
4.15794708,
1.30838559,
13.30324695
],
[
6.93630687,
-0.06612043,
6.2531534
],
[
5.25136645,
-0.01101364,
3.40340003
],
[
9.12731188,
1.50032087,
6.22892895
],
[
3.55913368,
1.28239593,
5.84066426
],
[
1.58798456,
-0.30622196,
6.48033185
],
[
10.31045145,
0.22347563,
3.36999639
],
[
12.89429754,
1.777383,
3.1503296
],
[
7.91280424,
1.46324928,
3.25356514
],
[
0.03705144,
-0.28423995,
11.18672178
],
[
8.45303188,
-0.14509941,
8.21993735
],
[
2.380103,
1.08250158,
11.16231044
],
[
7.45704205,
1.45515269,
11.12923381
],
[
5.02247138,
-0.16478256,
11.27062441
],
[
3.25539401,
-0.23768614,
8.69126757
],
[
6.083645,
1.25519942,
8.63691165
],
[
11.22098209,
1.33891149,
8.66852506
]
] |
[
true,
true,
true
] |
Al6Ga5In5O24
|
Al6Ga5In5O24
|
A24B6C5D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.125,
0.125,
0.6
] |
[
13,
31,
13,
13,
49,
49,
49,
49,
31,
13,
49,
31,
13,
31,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5047230412929036869368777
|
5047230412929036869368777806860176759964219203310266545466365593515902593548789128585164138753217724910856915381955604417089582257619701171189245524685080
| 2025-04-16T18:38:16
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9715
|
unknown
| 0.15496
| null | null | null | null | null |
CO_4716962123776568856453636
|
4716962123776568856453636244917952638267103085347233827322873167366409166723199530532908812360396639023185655442555119801765974802740939003738003831564613
|
11662551614842532792533578710813663967410380198256222520912743523512066353363786908144445372489138955111386673451580911435717588490633309597356967479104672
|
[
[
5.79387724,
0.09041697,
0.1931399
],
[
-2.90604075,
4.9437148,
0.27541875
],
[
-0.05036925,
0.24434079,
14.9568529
]
] |
[
[
4.80131778,
1.69137795,
2.95115514
],
[
2.48698643,
3.9533082,
2.80033981
],
[
2.05318377,
0.78249484,
2.15829173
],
[
1.31690616,
3.87871033,
12.74156354
],
[
-1.56783478,
3.8349913,
12.62111659
],
[
-0.09836106,
1.38966531,
12.16542623
],
[
-0.25956599,
1.00429289,
0.00311911
],
[
-0.04858438,
0.19680543,
5.5188286
],
[
-0.03197771,
-0.030597,
9.33575899
],
[
0.08504387,
3.63425857,
4.88063241
],
[
2.7606081,
1.4607421,
12.3660276
],
[
2.84342934,
0.14359167,
7.57937005
],
[
-1.51740398,
2.51017168,
7.68620317
],
[
1.40765201,
2.56422864,
7.72748675
],
[
0.00619764,
3.34079987,
10.28498458
],
[
2.86568596,
1.98033273,
5.14185496
],
[
-2.02166693,
4.50438836,
1.34427899
],
[
0.33017976,
2.18311523,
1.71829891
],
[
1.29898471,
5.12407424,
2.08892144
],
[
1.26189209,
0.56952456,
13.1584931
],
[
4.26201372,
0.62668996,
13.3174337
],
[
2.76259021,
3.00487552,
13.40018997
],
[
-0.15850633,
2.89550305,
13.49065911
],
[
3.24221901,
2.40869611,
2.38923524
],
[
4.18007367,
0.94253551,
6.46205148
],
[
2.77066891,
3.45868546,
6.57490615
],
[
1.37669122,
1.0496042,
6.42095493
],
[
1.33952723,
4.15857493,
9.01047356
],
[
-1.34285403,
4.19386724,
9.02050401
],
[
0.06940609,
1.75862227,
8.87983508
],
[
-0.03143905,
0.2538698,
3.74040293
],
[
-0.08963376,
-0.16177643,
11.07292585
],
[
0.09104572,
3.54332854,
6.74928302
],
[
2.66301755,
1.61879257,
8.60372753
],
[
1.59457891,
2.98662017,
4.26348438
],
[
2.78505159,
0.39047118,
4.22622158
],
[
4.54242729,
2.68708363,
4.55160494
],
[
-1.36866633,
2.4219991,
11.23039471
],
[
1.27247585,
2.44158312,
11.34649634
],
[
-0.0524159,
4.69472837,
11.61175681
]
] |
[
true,
true,
true
] |
Al13In3O24
|
Al13In3O24
|
A24B13C3
|
[
"Al",
"In",
"O"
] |
[
0.325,
0.075,
0.6
] |
[
13,
13,
49,
13,
13,
13,
49,
13,
13,
13,
13,
13,
49,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5052574191974774719413408
|
5052574191974774719413408404231254264029899465319285207854655956137828780396115775143664191019737716061293313142834686292479994800985269121006005225556475
| 2025-04-16T21:43:25
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.6623
|
unknown
| 0.19144
| null | null | null | null | null |
CO_2111444661034910088357976
|
2111444661034910088357976157251814535181079312360503518236268300739434890519395207150580749832591410915242532765136119983830869559779117317186206420867174
|
12578360177833052103795102333122416087756337893162573153293536908934761329625402103455535693638599970603025682050408353646375597735672512656607051275975524
|
[
[
10.64406254,
0.11704627,
0.03752065
],
[
5.29698158,
3.09071542,
0.00326883
],
[
-0.08018583,
0.07929395,
14.58052231
]
] |
[
[
8.78415302,
0.14895947,
14.21942922
],
[
5.98179512,
0.06064855,
0.86679503
],
[
9.78328628,
1.55627798,
2.53436723
],
[
4.46682441,
1.66788252,
2.47181316
],
[
5.18247175,
0.04936818,
5.5145853
],
[
1.64928268,
0.02110526,
2.61265516
],
[
-0.0712653,
-0.0126712,
7.0671223
],
[
7.37118177,
0.0894901,
3.82520263
],
[
2.55630295,
1.55519541,
7.1037636
],
[
7.93203425,
1.59649534,
7.13062208
],
[
8.73171931,
0.13637734,
10.25664672
],
[
5.20192639,
0.05922444,
9.09033048
],
[
3.38924041,
0.07755355,
12.2797753
],
[
1.6450244,
-0.00383763,
9.67121668
],
[
6.02863354,
1.62750015,
12.31010858
],
[
11.36668035,
1.6885884,
12.32011654
],
[
4.22265995,
0.08649994,
1.46609567
],
[
1.62093288,
0.06745042,
13.3164376
],
[
6.23169928,
1.66057729,
1.56815442
],
[
11.61529835,
1.56343188,
1.56469851
],
[
9.0203898,
0.04760765,
1.42189241
],
[
6.8137526,
0.13411407,
13.7606185
],
[
9.54010082,
1.59248409,
13.33122855
],
[
4.2050369,
1.68218817,
13.30728826
],
[
7.04122701,
0.14830161,
5.93100062
],
[
5.54976711,
0.04621998,
3.81133072
],
[
9.65410564,
1.76869946,
6.28165814
],
[
4.3933157,
1.44446433,
6.17704244
],
[
1.78873337,
-0.1264796,
6.19769802
],
[
10.62421991,
0.08335936,
3.50931358
],
[
13.45038705,
1.60419554,
3.47160126
],
[
8.05490358,
1.70676831,
3.46734011
],
[
-0.08933792,
0.01676705,
10.69936249
],
[
8.69902416,
0.20050685,
8.41600442
],
[
2.47231962,
1.56059523,
10.77063564
],
[
7.7768013,
1.65219013,
10.81501302
],
[
5.20210017,
0.08685518,
11.00979587
],
[
3.31195905,
0.00328579,
8.63471676
],
[
6.20311873,
1.6371984,
8.55587071
],
[
11.48904626,
1.55494488,
8.60556773
]
] |
[
true,
true,
true
] |
Al7Ga4In5O24
|
Al7Ga4In5O24
|
A24B7C5D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1,
0.125,
0.6
] |
[
31,
13,
31,
13,
13,
13,
49,
13,
49,
31,
13,
31,
49,
13,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5052985609897857658256747
|
5052985609897857658256747648376764166800035339541074461543379315829720350491798610465717706694260399821888634421180000287568741856001188083366212445611323
| 2025-04-16T16:33:20
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.1229
|
unknown
| 0.15128
| null | null | null | null | null |
CO_6116142731414797109216805
|
6116142731414797109216805273228257393444247446865132259802803154088360532275091532387911801751740235544585694112723953017166623289362384795380863360877542
|
1709667253575700630050575238646524205649695935716191956261713364398933538851353181826060427405668203645096337459106840203387846107751727734590166857246068
|
[
[
10.38722289,
-0.04828722,
0.07469717
],
[
5.22678528,
2.98427158,
0.10646408
],
[
-0.07189578,
-0.09998143,
14.73255463
]
] |
[
[
8.47991572,
-0.24047228,
14.11340599
],
[
6.96976342,
0.16046324,
2.48549847
],
[
5.01315847,
-0.14146261,
0.20677603
],
[
9.70877834,
1.71022707,
2.9280764
],
[
4.29324712,
1.64282848,
2.38458725
],
[
5.17719878,
-0.06421216,
5.72215411
],
[
1.86616105,
0.09245471,
4.32615274
],
[
8.86969685,
-0.09109555,
5.07351743
],
[
2.67325919,
1.46549259,
7.33030198
],
[
7.85539616,
1.38608042,
7.33908123
],
[
8.31578128,
-0.15976065,
10.2504018
],
[
5.13768962,
-0.09675981,
9.07622525
],
[
3.21587381,
-0.17722072,
12.15952074
],
[
1.28108505,
-0.08579115,
9.48339547
],
[
5.84890467,
1.33567121,
12.27928655
],
[
11.05336724,
1.29510231,
12.32259843
],
[
3.60677353,
0.01378445,
1.81208617
],
[
1.36063123,
-0.18337988,
13.12007369
],
[
5.80945957,
1.49071297,
1.41344458
],
[
11.06631208,
1.53765241,
1.72439356
],
[
8.63654466,
-0.17933609,
1.14641579
],
[
6.70813999,
-0.21022071,
13.39660713
],
[
9.37572043,
1.27501337,
13.50851926
],
[
4.17425584,
1.30589523,
13.43999885
],
[
7.08680829,
-0.12522208,
6.15019268
],
[
5.28151825,
-0.06119152,
3.94972691
],
[
9.44396883,
1.39044303,
6.15423431
],
[
4.20540942,
1.43419266,
6.1449749
],
[
1.90002577,
0.01141365,
6.40612222
],
[
10.24291812,
-0.01142947,
3.72730845
],
[
13.34776242,
1.72109333,
3.815544
],
[
8.12149557,
1.33062855,
3.86298984
],
[
-0.30389612,
-0.12230478,
10.98961594
],
[
8.54518376,
-0.15696458,
8.43011838
],
[
2.2482943,
1.35938107,
10.99334835
],
[
7.44765899,
1.34699128,
11.0226036
],
[
5.07830707,
-0.15355288,
11.04807543
],
[
3.40370495,
-0.01928782,
8.53763385
],
[
6.12235469,
1.23616531,
8.49664723
],
[
11.35044972,
1.58474706,
8.52153024
]
] |
[
true,
true,
true
] |
Al7Ga4In5O24
|
Al7Ga4In5O24
|
A24B7C5D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.175,
0.1,
0.125,
0.6
] |
[
13,
49,
49,
13,
13,
13,
49,
13,
13,
31,
31,
13,
49,
49,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5052515972077138645344535
|
5052515972077138645344535275494966139555479954772342605074297762630868030821149502256270770013593818291597096415470337359422684718350209116726667370558878
| 2025-04-16T21:56:50
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.2573
|
unknown
| 0.14528
| null | null | null | null | null |
CO_3039010426452192829678042
|
3039010426452192829678042468421264692356199387981836652309656539996252297606478279621056252991467594417272486043814554476614219727336994060566109808510406
|
7803507374296356736501898215759753376187124249470658617003414308153811169591961235671187061319168843933860978446886529851574205932007695711202428653177958
|
[
[
6.31710112,
0.01208105,
-0.01020943
],
[
-3.13745527,
5.43526337,
-0.00867135
],
[
0.02650547,
0.03398952,
24.19183627
]
] |
[
[
-0.01464546,
-0.00524415,
6.12150897
],
[
0.02299833,
0.03260621,
17.98204171
],
[
4.73482951,
2.73822376,
6.10448884
],
[
4.77339203,
2.79853777,
18.01594361
],
[
3.18013831,
0.02970797,
6.04869946
],
[
3.12361611,
0.00610027,
17.92759684
],
[
1.60613315,
2.73837939,
6.0628811
],
[
1.64304359,
2.81921333,
18.07012311
],
[
-0.03331809,
0.06576379,
0.07778089
],
[
0.00854776,
0.02626252,
12.16805302
],
[
4.78489129,
2.68777342,
0.04957243
],
[
4.78807343,
2.75642586,
12.12355883
],
[
3.16252961,
0.0206818,
0.0009387
],
[
3.19302947,
0.02026635,
12.14200028
],
[
1.58258536,
2.68675216,
0.11153462
],
[
1.60613768,
2.76493447,
12.14361617
],
[
-0.01580855,
1.8166707,
3.23173076
],
[
0.04076758,
1.8462199,
15.13767039
],
[
-1.5826441,
4.50743043,
3.04935812
],
[
-1.54383036,
4.58296927,
15.08312971
],
[
3.13376561,
1.82149481,
3.04496389
],
[
3.18308521,
1.85049402,
15.10704455
],
[
1.57060813,
4.49074935,
2.98922993
],
[
1.62089312,
4.57854263,
15.10229246
],
[
1.62274944,
0.92123511,
9.08987251
],
[
1.59685234,
0.93942625,
21.08659341
],
[
0.03326869,
3.64116613,
9.0151596
],
[
0.02699559,
3.67477818,
21.16676902
],
[
4.7633534,
0.93449805,
9.06928461
],
[
4.7929685,
0.97689095,
20.75180366
],
[
3.20657166,
3.6362569,
9.09260195
],
[
3.1857711,
3.66793636,
21.49092944
],
[
-0.02233667,
1.83808249,
5.09908955
],
[
-0.02917404,
1.83554606,
17.06726723
],
[
-1.63254288,
4.4920035,
5.18935558
],
[
-1.50955222,
4.58031796,
16.99989579
],
[
3.16744751,
1.91828041,
5.09552789
],
[
3.26489032,
1.78979524,
17.10295439
],
[
1.6548887,
4.50160353,
5.18516726
],
[
1.58222932,
4.67833054,
17.07979436
],
[
1.5425328,
0.95880135,
6.91763239
],
[
1.60219005,
0.88401413,
18.91256255
],
[
-0.03116997,
3.56834449,
7.0483604
],
[
-0.04629463,
3.7090929,
18.99039807
],
[
4.78978173,
1.00257888,
7.04909731
],
[
4.86477201,
1.02935589,
18.98532731
],
[
3.22877675,
3.61504397,
7.0505388
],
[
3.27216614,
3.73217168,
18.8507271
],
[
1.60549587,
0.99414933,
11.20042976
],
[
1.66315493,
0.99292581,
23.27492933
],
[
0.16102261,
3.67801912,
11.10051144
],
[
0.06248476,
3.67702873,
23.18640537
],
[
4.75595322,
0.8359106,
11.09115415
],
[
4.71397599,
0.93472217,
23.40646798
],
[
3.07109029,
3.66892649,
11.12220929
],
[
3.132279,
3.60194856,
23.29204918
],
[
0.08904474,
1.88090768,
1.02802452
],
[
0.1737915,
1.82748708,
13.17276892
],
[
-1.52464281,
4.55202087,
0.89037163
],
[
-1.55197057,
4.67682237,
13.14731916
],
[
3.0309746,
1.79440852,
1.09340593
],
[
3.0564067,
1.83972073,
13.11652711
],
[
1.49473351,
4.43226303,
1.00448725
],
[
1.63383743,
4.50705943,
13.15106964
],
[
-0.14775563,
0.10770354,
2.99236944
],
[
0.00591789,
0.02886357,
15.12686356
],
[
4.72823721,
2.52167616,
2.97762123
],
[
4.81576028,
2.79202196,
15.00745565
],
[
3.25450209,
0.10080686,
3.20564776
],
[
3.18429968,
-0.02316536,
15.07811545
],
[
1.55365142,
2.6472779,
3.13647054
],
[
1.56690438,
2.7972166,
15.20363689
],
[
-0.11809033,
-0.01622478,
9.03499168
],
[
-0.16137298,
-0.05578062,
21.21299596
],
[
4.83723968,
2.71653507,
9.17603573
],
[
4.69000708,
2.73459977,
21.15313252
],
[
3.34882288,
-0.06791026,
9.00827779
],
[
3.39132394,
0.05285041,
21.14227175
],
[
1.5722776,
2.89319598,
8.9949816
],
[
1.6977254,
2.94500212,
20.96528349
]
] |
[
true,
true,
true
] |
Al18Ga10In4O48
|
Al9Ga5In2O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.225,
0.125,
0.05,
0.6
] |
[
13,
13,
13,
13,
31,
13,
13,
31,
31,
31,
31,
49,
13,
31,
13,
13,
13,
13,
49,
13,
13,
31,
31,
13,
49,
49,
13,
31,
13,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5055281933921302776728805
|
505528193392130277672880580996059315408419955780446830583650739612192842568833011946101742140592252422061826649902961088380274246434717191182417581329514
| 2025-04-16T21:27:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.2995
|
unknown
| 0.08884
| null | null | null | null | null |
CO_6893616186161918051237765
|
6893616186161918051237765895910889738089531594357979417011291027603485715049278571390600911831141480006854505307989877953006126103997038387683873544674939
|
12026911258882755471102764208904878023482972408287103419196335414898700280903035713328526575240294477783666564086275290508770750027773052937033426456339042
|
[
[
9.20818812,
-0.01599308,
-0.09859484
],
[
0.06918225,
9.27595902,
0.08131469
],
[
-0.00397935,
-0.02698197,
9.2664488
]
] |
[
[
6.94394851,
2.17945345,
6.82400307
],
[
2.32902284,
6.95119001,
6.96046564
],
[
6.93790032,
6.9332468,
2.35907702
],
[
6.9948591,
6.95432493,
6.91879394
],
[
2.32953893,
6.92741578,
2.4238708
],
[
6.87575015,
2.21609894,
2.32526383
],
[
2.31601178,
2.31574759,
6.8566344
],
[
2.34236414,
2.37139886,
2.39311239
],
[
6.96818641,
4.20701133,
4.5721888
],
[
2.37926763,
8.95279141,
0.06212668
],
[
6.98789787,
4.91771848,
0.0215202
],
[
4.66818145,
6.90475881,
4.28335701
],
[
0.01278112,
2.2580987,
8.96049106
],
[
0.0142385,
6.89293268,
5.06714045
],
[
4.34734701,
4.61949433,
6.90458749
],
[
8.79460711,
-0.03801408,
2.27318415
],
[
4.98377165,
-0.00793599,
6.90947354
],
[
2.30988968,
4.98573177,
4.64880237
],
[
6.86039255,
0.28720716,
-0.04398714
],
[
2.35694885,
4.3700987,
0.05554294
],
[
4.67494028,
2.2586569,
4.92565918
],
[
0.01980093,
6.9983255,
0.48050881
],
[
-0.0132775,
2.32070037,
4.26724191
],
[
4.96684872,
4.59820772,
2.38086926
],
[
0.2587094,
-0.07769981,
6.92940554
],
[
4.31831991,
-0.05174511,
2.27422038
],
[
2.2971351,
0.2901123,
4.61207615
],
[
4.63715976,
2.24739291,
0.38001736
],
[
0.35495828,
4.67001088,
2.46925166
],
[
6.95819004,
8.84075539,
4.64945872
],
[
4.70937628,
7.01099443,
8.91807731
],
[
8.90905862,
4.58522654,
6.80005918
],
[
5.78306278,
3.43105275,
5.98292136
],
[
3.69344106,
8.19181937,
7.66736559
],
[
8.25043475,
5.75476276,
1.61364271
],
[
5.7549122,
5.85702259,
7.76410831
],
[
6.09507648,
5.6196953,
3.61876716
],
[
7.73108805,
3.49551617,
7.91800356
],
[
1.39768043,
8.10265624,
5.80986052
],
[
7.78206808,
5.62462551,
5.63156996
],
[
3.49258825,
6.19467215,
5.5929566
],
[
8.21480768,
7.75655655,
3.60917809
],
[
5.6683326,
1.42685588,
8.20246866
],
[
5.70399283,
7.72394257,
5.66265416
],
[
3.58387895,
5.62043077,
3.17818542
],
[
5.63696358,
0.92862411,
1.42899869
],
[
1.11300827,
3.60548829,
7.63071219
],
[
3.65359365,
3.53502148,
1.62133612
],
[
3.13330716,
3.50590348,
5.53352666
],
[
1.44094045,
5.84381156,
1.19640876
],
[
7.71035256,
0.97675478,
3.55708692
],
[
1.46673977,
3.61234657,
3.66635706
],
[
5.69231826,
3.10489236,
3.56670011
],
[
0.90215823,
1.48007217,
5.67536774
],
[
3.79503977,
7.81746053,
1.12052919
],
[
3.72305178,
1.4531512,
3.5213251
],
[
1.02000349,
8.20541264,
1.70221101
],
[
8.16475233,
3.54992698,
3.07272728
],
[
3.67316553,
1.13916119,
6.15531131
],
[
0.96099569,
1.16545267,
3.04487772
],
[
1.49172194,
1.04054025,
7.96357448
],
[
3.2801355,
8.09958258,
3.53562427
],
[
6.04350281,
3.40208029,
1.09255387
],
[
3.16305127,
1.1789282,
1.12930356
],
[
8.06345261,
1.33712927,
1.0745927
],
[
3.6213259,
2.99954191,
8.23392858
],
[
1.06995636,
6.11011698,
3.69158887
],
[
0.9910564,
3.258916,
1.27571752
],
[
8.07145055,
0.82819078,
7.67764019
],
[
1.08084614,
5.63889534,
6.14475477
],
[
5.73632148,
8.1823733,
3.196637
],
[
8.18254438,
8.15450298,
6.07944441
],
[
7.74926669,
8.16017213,
1.04971791
],
[
6.10159055,
0.93615279,
5.62264444
],
[
3.21545222,
5.9110095,
8.2771002
],
[
6.14302542,
8.21715645,
8.24017492
],
[
0.95374474,
7.77178792,
8.26372056
],
[
5.58149492,
6.08399457,
1.15200605
],
[
8.21294399,
3.11146481,
5.53211379
],
[
8.36242995,
6.07172903,
8.15315006
]
] |
[
true,
true,
true
] |
Al26In6O48
|
Al13In3O24
|
A24B13C3
|
[
"Al",
"In",
"O"
] |
[
0.325,
0.075,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
49,
13,
49,
13,
49,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5038665877509521573398681
|
5038665877509521573398681195385933363682582040050495549387412140854147885474686506978985796630126876850313081686922265433303623052212482254186894241882894
| 2025-04-16T21:13:40
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9129
|
unknown
| 0.07516
| null | null | null | null | null |
CO_7832996525054183607508748
|
7832996525054183607508748943835857239268511591916992889809406907788380497655377913999952925511572583943773393018324235815947242618962382895718201711849484
|
6038981507367667797908043259754380503492991732264887653679727451753761090094696697917133799715039465141680688303925111760823238702198122027690524249558624
|
[
[
11.14361454,
0.06627511,
0.09723953
],
[
0.01729312,
9.41770238,
0.06037883
],
[
0.0340697,
-0.08012593,
10.11517778
]
] |
[
[
1.64731806,
8.08093007,
7.04947448
],
[
7.38027658,
8.1552307,
7.10365152
],
[
3.76863431,
1.44736908,
1.85424659
],
[
9.3702337,
1.51081164,
2.08417237
],
[
0.89239686,
3.21079493,
1.93749238
],
[
6.59453882,
3.27772447,
2.01464946
],
[
4.46813157,
6.13676844,
7.09698114
],
[
10.09360238,
6.14890341,
7.10538832
],
[
1.08660842,
6.1939319,
0.08659983
],
[
6.5755243,
6.25900196,
0.06302974
],
[
4.53439126,
3.19029042,
5.07584432
],
[
10.15307741,
3.21141251,
5.05799865
],
[
1.72592976,
1.50932853,
4.99617318
],
[
7.38575648,
1.53374036,
5.0308775
],
[
3.71462865,
7.80329604,
10.097429
],
[
9.52466772,
7.88841147,
10.30721254
],
[
1.03236321,
0.26231457,
10.07824439
],
[
6.60076734,
0.19453149,
10.16911157
],
[
4.60720472,
9.12279171,
5.01767557
],
[
10.16205367,
9.04713109,
5.00952485
],
[
1.80176356,
4.98518056,
4.87858532
],
[
7.3708642,
5.00022233,
5.05864769
],
[
3.78179303,
4.34068744,
10.14396114
],
[
9.44870874,
4.34417889,
10.2766278
],
[
3.93701249,
1.24651987,
7.95931826
],
[
9.51135942,
1.37699932,
7.88405147
],
[
1.67778729,
8.01547756,
2.86911038
],
[
7.48412567,
7.97510526,
2.93228819
],
[
4.60308894,
6.23663676,
2.81736535
],
[
10.06948546,
6.19566948,
3.08504031
],
[
1.08511521,
3.24172777,
7.81295794
],
[
6.66852229,
3.22473778,
7.93349917
],
[
4.67371106,
6.3214206,
9.18438028
],
[
10.35273187,
6.16406591,
9.19013397
],
[
0.85973395,
3.17404543,
3.74149378
],
[
6.47057656,
3.2418681,
3.90396086
],
[
3.65012494,
1.46951874,
3.93834741
],
[
9.35501193,
1.37238373,
3.97136466
],
[
2.14431725,
7.85448705,
9.0810947
],
[
7.61340579,
7.88564198,
9.1984956
],
[
2.90762323,
0.16644347,
6.33097296
],
[
8.70528917,
0.10537065,
6.18104556
],
[
2.75671054,
9.18738317,
1.26706969
],
[
8.40620254,
9.45900548,
1.45184033
],
[
5.53410984,
4.72506764,
1.37383062
],
[
11.16171896,
4.72413101,
1.42570122
],
[
0.12924262,
4.56775642,
6.25902414
],
[
5.67049137,
4.55874519,
6.43416104
],
[
0.27156047,
7.89450487,
1.17425233
],
[
5.85963483,
7.77758425,
1.37939809
],
[
5.44732507,
1.61297658,
6.28643035
],
[
11.0739892,
1.76923824,
6.37119445
],
[
2.58789939,
3.15727452,
6.13696316
],
[
8.20889472,
3.12256227,
6.23927942
],
[
3.08814259,
6.48358188,
1.14482021
],
[
8.78097736,
6.4054064,
1.55909774
],
[
5.40732981,
7.9416394,
6.60787153
],
[
10.89729947,
7.94811529,
6.37274393
],
[
-0.00320898,
1.72428116,
1.40367937
],
[
5.74294314,
1.74034165,
1.3815487
],
[
2.58545106,
3.1035737,
1.35813618
],
[
8.3972327,
3.04666217,
1.54650594
],
[
2.58020224,
6.35403782,
6.34813995
],
[
8.1284666,
6.2826395,
6.59504
],
[
1.99523567,
1.55294186,
8.74017437
],
[
7.48356078,
1.3543869,
8.58831727
],
[
3.56180704,
7.80940985,
3.77171593
],
[
9.39101923,
7.83123397,
3.90402965
],
[
0.72498068,
6.2504394,
3.54568863
],
[
6.42805809,
6.40408125,
3.86011306
],
[
4.76770836,
2.99264427,
8.84876171
],
[
10.30733332,
3.09085504,
8.82368279
],
[
4.65906329,
-0.2076076,
9.34838844
],
[
10.46088303,
-0.10589684,
9.02205441
],
[
0.66807707,
9.34624207,
4.17542849
],
[
6.47083846,
9.41946448,
4.08114154
],
[
3.66828571,
4.71914174,
3.94437252
],
[
9.25119909,
4.81797019,
4.06190864
],
[
2.07130316,
4.71993972,
8.97360615
],
[
7.60059197,
4.61975913,
9.25459744
]
] |
[
true,
true,
true
] |
Al3Ga3In26O48
|
Al3Ga3In26O48
|
A48B26C3D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0375,
0.0375,
0.325,
0.6
] |
[
49,
49,
49,
31,
13,
31,
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_5032181792762929803361164
|
5032181792762929803361164591732832902066469783114780959748171357009681193645949252971642866172769842021941417066062564999735504917679694584405853278274203
| 2025-04-16T18:59:11
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0519
|
unknown
| 0.11212
| null | null | null | null | null |
CO_3205740208054133320577928
|
3205740208054133320577928123401977214835026702779634231214298566737224737655991336734063282551673272999226352836243737589198368752174641907162740209478621
|
7857863631085672699139787774391691424657430669502351858345714479350052494478426692056037275434413656976969610144618084096019863295477489341348325390499787
|
[
[
6.38902365,
-0.01679988,
0.04182059
],
[
-3.18136271,
5.52571356,
-0.0098903
],
[
-0.05465952,
-0.0301919,
23.9810004
]
] |
[
[
0.06532367,
0.01410344,
6.15997893
],
[
-0.10783834,
-0.03503341,
17.85827876
],
[
4.83856473,
2.70967588,
6.10762567
],
[
4.72540562,
2.69635946,
17.96400682
],
[
3.20573312,
-0.04747231,
6.23087654
],
[
3.14778352,
-0.04827682,
17.8867927
],
[
1.60103644,
2.7039125,
6.19208293
],
[
1.52988782,
2.73108894,
17.84880353
],
[
-0.05531777,
-0.01345391,
-0.10935846
],
[
-0.01351722,
-0.03263532,
12.02564186
],
[
4.74300169,
2.7699276,
-0.0657701
],
[
4.77355583,
2.71202766,
12.08783369
],
[
3.14988356,
0.00014609,
0.06132577
],
[
3.17891348,
-0.04716694,
12.03499381
],
[
1.58338129,
2.78841061,
-0.12697402
],
[
1.58439748,
2.70963209,
12.04107921
],
[
-0.06517115,
1.83144509,
2.67406456
],
[
-0.04532871,
1.79949089,
14.98666577
],
[
-1.6408596,
4.592079,
3.04505013
],
[
-1.65952942,
4.57981512,
14.99127802
],
[
3.15833495,
1.84682202,
3.15153439
],
[
3.11557808,
1.80663615,
15.00793379
],
[
1.60305264,
4.58332784,
3.14404747
],
[
1.56040333,
4.55590968,
14.98392191
],
[
1.62418434,
0.87312166,
9.11065454
],
[
1.52205554,
0.86735364,
20.85562143
],
[
0.06218545,
3.63198391,
9.08962956
],
[
-0.08627933,
3.63690616,
20.86946853
],
[
4.83219692,
0.84067883,
9.10683329
],
[
4.71418997,
0.88773349,
20.96386948
],
[
3.20339653,
3.64400967,
9.07805881
],
[
3.14976021,
3.63381837,
20.8691998
],
[
0.18968277,
1.74187769,
5.32305125
],
[
-0.04981556,
1.80123338,
16.9766447
],
[
-1.60590361,
4.71002945,
5.11356746
],
[
-1.666788,
4.56485155,
16.93740004
],
[
3.0565274,
1.80865455,
5.12505609
],
[
3.10089441,
1.80976345,
16.92405982
],
[
1.63563841,
4.53092987,
5.23355195
],
[
1.55842742,
4.54037349,
16.96330312
],
[
1.67974106,
0.85446019,
7.17952631
],
[
1.4878377,
0.91661207,
18.74347302
],
[
0.14183288,
3.70391828,
7.18089934
],
[
-0.00155356,
3.60763649,
18.90602054
],
[
4.81434519,
0.74687692,
7.1788507
],
[
4.72308006,
0.85977668,
18.87434381
],
[
3.11916937,
3.7039951,
7.08400133
],
[
3.07517352,
3.62154655,
18.83897765
],
[
1.47725359,
0.94293407,
11.03260621
],
[
1.35084617,
0.7761884,
23.01545523
],
[
0.15509637,
3.53881015,
11.02703549
],
[
-0.26945952,
3.58872039,
22.885548
],
[
4.94933069,
0.78678534,
11.04947126
],
[
4.8030203,
0.97438804,
22.87849246
],
[
3.075534,
3.70495843,
11.0761484
],
[
3.29417668,
3.73121534,
22.90173275
],
[
-0.21749597,
1.79469512,
0.89647566
],
[
0.09919948,
1.72545215,
13.02118418
],
[
-1.76156161,
4.47267627,
1.0030393
],
[
-1.77056278,
4.67134845,
13.05440295
],
[
3.32960211,
1.97476057,
0.96841138
],
[
2.99898117,
1.87565365,
13.07695448
],
[
1.76369457,
4.68797222,
0.90933454
],
[
1.69065025,
4.49841941,
13.07336717
],
[
0.07992097,
0.16988443,
3.10634947
],
[
-0.06945571,
-0.08796792,
15.07153548
],
[
4.86327586,
2.68408458,
3.25202549
],
[
4.69395011,
2.73709927,
14.94488182
],
[
3.06723418,
0.05195121,
2.82235121
],
[
3.14371228,
-0.05016739,
14.9632977
],
[
1.48773699,
2.58455534,
2.88121925
],
[
1.57612602,
2.75983972,
15.06702415
],
[
0.04239309,
0.01898354,
9.02639142
],
[
-0.24429152,
-0.06843251,
20.78016132
],
[
4.86142898,
2.68084969,
9.11584655
],
[
4.76534402,
2.67931564,
20.81367257
],
[
3.21481844,
-0.04745668,
9.2149407
],
[
3.27497271,
-0.13227523,
20.94785373
],
[
1.59209023,
2.66935447,
9.05051295
],
[
1.48823995,
2.87329329,
21.08874603
]
] |
[
true,
true,
true
] |
Al17Ga8In7O48
|
Al17Ga8In7O48
|
A48B17C8D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2125,
0.1,
0.0875,
0.6
] |
[
13,
13,
49,
31,
31,
31,
13,
13,
13,
13,
13,
49,
49,
49,
49,
13,
13,
31,
31,
13,
31,
13,
49,
13,
13,
49,
13,
13,
13,
13,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1074676559667560002980353
|
10746765596675600029803537746274930451208460569714922030843314607067537587601161465028447965115335328086419587310336079806848282823780248161155449521701317
| 2025-04-16T19:04:44
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.0275
|
unknown
| 0.04132
| null | null | null | null | null |
CO_6665426270985130236274011
|
6665426270985130236274011964350567642052375570569261540912458618184799876923749850488560130317141910214480737091233950489353040495632127888663531444905209
|
9254672600858819210412067077667437183300896267657062303265625527177482204049588139043364083630623655296610887313377855382597728350001953844283268545605556
|
[
[
9.24569889,
-0.0102531,
-0.05211362
],
[
0.01798532,
9.24828965,
-0.0115852
],
[
0.0527257,
0.01044702,
9.25466769
]
] |
[
[
6.99556591,
2.29151945,
6.87855914
],
[
2.34451766,
6.93498338,
6.90177907
],
[
6.95670881,
6.91372883,
2.28097417
],
[
6.99875603,
6.94412782,
6.88460618
],
[
2.35927125,
6.91978098,
2.3095768
],
[
6.9577925,
2.31306112,
2.28024309
],
[
2.32771353,
2.34393834,
6.90415674
],
[
2.33454873,
2.35380034,
2.30149668
],
[
6.98089171,
4.28639365,
4.57518409
],
[
2.33201163,
8.93552618,
-0.03253769
],
[
6.94003714,
4.92073499,
-0.04410418
],
[
4.66707278,
6.92583629,
4.25555729
],
[
0.04301583,
2.34019749,
8.90720559
],
[
0.04324368,
6.92649888,
4.96285091
],
[
4.33594305,
4.64307542,
6.89076111
],
[
8.91189018,
-0.00456402,
2.27878708
],
[
5.01360177,
-0.00544239,
6.89909733
],
[
2.33618104,
4.98499034,
4.58862156
],
[
6.93608723,
0.34794093,
-0.0517169
],
[
2.32493026,
4.29537269,
0.00064941
],
[
4.66602181,
2.31491663,
4.91081933
],
[
0.02049747,
6.92342175,
0.32321165
],
[
0.02339559,
2.32270824,
4.27195994
],
[
4.97837527,
4.62343229,
2.29108971
],
[
0.34529567,
0.00417652,
6.91836119
],
[
4.31671665,
0.00547596,
2.29336825
],
[
2.32378737,
0.32516105,
4.601387
],
[
4.64093118,
2.32449632,
0.32825248
],
[
0.38297066,
4.61895299,
2.32950368
],
[
6.99128266,
8.88775514,
4.58206625
],
[
4.68275282,
6.9369957,
8.88903704
],
[
8.94805679,
4.61934192,
6.86007313
],
[
5.7464142,
3.55333536,
6.07713459
],
[
3.63733431,
8.20082681,
7.76024561
],
[
8.22856064,
5.60942146,
1.44585736
],
[
5.71457936,
5.69717627,
7.75864232
],
[
6.05224632,
5.67191898,
3.57152871
],
[
7.78238332,
3.55454996,
8.08616596
],
[
1.43205948,
8.17003905,
5.60856743
],
[
7.88810323,
5.68558982,
5.58503093
],
[
3.62337937,
6.11070485,
5.59894807
],
[
8.25404195,
7.766529,
3.58468061
],
[
5.73275738,
1.51631392,
8.13433754
],
[
5.71199517,
7.76250076,
5.59237342
],
[
3.61525235,
5.62144206,
3.16740208
],
[
5.7122514,
1.05925638,
1.47058845
],
[
1.06023049,
3.65563125,
7.76912912
],
[
3.60533863,
3.60226385,
1.51382711
],
[
3.16199459,
3.61656321,
5.60014885
],
[
1.46597228,
5.65502768,
1.07078113
],
[
7.72864972,
1.03912802,
3.53501757
],
[
1.54874738,
3.62066335,
3.54187092
],
[
5.69564813,
3.1511601,
3.48877695
],
[
1.01057789,
1.41874579,
5.68637824
],
[
3.66182627,
7.78501252,
1.0089873
],
[
3.57469187,
1.50692816,
3.51531661
],
[
1.10446172,
8.21933925,
1.45774279
],
[
8.24059841,
3.57455982,
3.05423363
],
[
3.60794953,
1.03820676,
6.05089724
],
[
1.08934309,
1.08409649,
3.1056831
],
[
1.48458749,
1.06024474,
8.16399858
],
[
3.2493691,
8.15256514,
3.61926046
],
[
6.13428162,
3.56852162,
1.07257467
],
[
3.1237034,
1.10712452,
1.03127943
],
[
8.18409803,
1.51069551,
1.01545002
],
[
3.63505658,
3.18297568,
8.17611527
],
[
1.02514924,
6.06474235,
3.59352971
],
[
1.04852156,
3.15872465,
1.09645866
],
[
8.23400394,
1.02367316,
7.67149186
],
[
1.08733006,
5.61181115,
6.04812508
],
[
5.73194999,
8.21539981,
3.17390491
],
[
8.24578816,
8.2402375,
6.02096795
],
[
7.80655346,
8.17534554,
0.98056631
],
[
6.20864323,
1.03038548,
5.62590065
],
[
3.23841038,
5.73980382,
8.25107061
],
[
6.11355292,
8.16265717,
8.23663594
],
[
1.02441043,
7.84262565,
8.13468144
],
[
5.58774945,
6.04907276,
1.02786517
],
[
8.27189713,
3.1623772,
5.66329305
],
[
8.3248151,
6.02080819,
8.10823071
]
] |
[
true,
true,
true
] |
Al12Ga20O48
|
Al3Ga5O12
|
A12B5C3
|
[
"Al",
"Ga",
"O"
] |
[
0.15,
0.25,
0.6
] |
[
13,
31,
31,
31,
31,
13,
31,
13,
31,
31,
31,
13,
31,
13,
31,
31,
31,
13,
31,
31,
31,
31,
31,
13,
13,
31,
31,
31,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1075432825287173049041484
|
10754328252871730490414846820138813443431246382759281908553464602903734114517514631573733103160109680266840175000430562877201141443252460486999699307548053
| 2025-04-16T15:42:59
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3375
|
unknown
| 0.08168
| null | null | null | null | null |
CO_1174391795947188191437508
|
11743917959471881914375081457620232969516768873730501183893406248653756634730022455114699931441239314532890930475750966298874197033620919483985064569153761
|
11355370095323516607177672864531571766106538153082496519349544037616741834433947329541089287050682412279659516840986469876970063530006613268281860864680428
|
[
[
10.55557476,
0.03542525,
0.02508526
],
[
-0.06585971,
9.18591945,
-0.05821156
],
[
0.03443106,
0.00407787,
9.72082693
]
] |
[
[
1.62493218,
7.73710977,
6.65116033
],
[
6.87212518,
7.82917643,
6.70018957
],
[
3.89837696,
1.13996379,
2.00986379
],
[
8.77229752,
1.48371351,
1.84657675
],
[
1.0304819,
3.28939145,
1.95722917
],
[
6.35549668,
3.29847811,
1.81850334
],
[
4.36914079,
6.07158679,
6.60589635
],
[
9.47657181,
5.96427321,
6.86188198
],
[
0.93481565,
6.02264758,
0.10226799
],
[
6.31379069,
6.06351489,
-0.07203051
],
[
4.20968087,
3.21591082,
4.94031565
],
[
9.46392388,
3.22159384,
4.94548598
],
[
1.66304791,
1.5010559,
4.99700841
],
[
6.79900375,
1.47348985,
4.79976749
],
[
3.64798805,
7.65876196,
9.63985728
],
[
8.94703216,
7.79178103,
9.79359679
],
[
1.13847573,
0.4770189,
9.66832701
],
[
6.36693318,
0.46204321,
9.52955274
],
[
4.2272719,
8.92295048,
4.8213231
],
[
9.46754144,
8.90823881,
4.78418069
],
[
1.58049267,
4.94360365,
4.81603241
],
[
6.91745497,
5.07181746,
4.7666068
],
[
3.62560549,
4.16562017,
9.52023069
],
[
9.02950291,
4.20577648,
9.59164609
],
[
3.80439934,
1.38546345,
7.55315766
],
[
9.07376729,
1.39770016,
7.6766482
],
[
1.51839905,
7.82290371,
2.85086531
],
[
6.81090003,
7.74551255,
2.63014382
],
[
4.20838718,
6.02324583,
2.71780354
],
[
9.45222864,
6.12980354,
2.73440807
],
[
1.06980938,
3.25756628,
7.60541705
],
[
6.51186912,
3.220372,
7.65335771
],
[
4.51840785,
6.02836398,
8.40705837
],
[
9.67414727,
5.91955096,
8.75301619
],
[
0.82763114,
3.12473205,
3.99946829
],
[
6.06069061,
3.25660537,
3.67446851
],
[
3.36815814,
1.41331643,
3.97896504
],
[
8.67137755,
1.53791775,
3.72735027
],
[
1.68270152,
7.63517924,
8.74249903
],
[
7.00915737,
7.91072488,
8.5933487
],
[
2.83142074,
0.20636423,
6.25452048
],
[
7.88838075,
0.13373518,
6.17430055
],
[
2.43725334,
8.89829013,
1.3587835
],
[
7.65106072,
9.21200916,
1.2026019
],
[
5.24180655,
4.64395516,
1.17873801
],
[
10.28410602,
4.76254233,
1.20313033
],
[
0.09593682,
4.57951546,
6.19407531
],
[
5.34323104,
4.74705572,
5.94069243
],
[
0.11621589,
7.37996874,
1.35436611
],
[
5.35920996,
7.55980577,
1.27686858
],
[
5.01573385,
1.43755842,
6.03839617
],
[
10.29255812,
1.57336752,
6.143716
],
[
2.3318543,
2.98045682,
6.10218712
],
[
7.54449982,
3.18407894,
6.02244321
],
[
2.7197382,
5.98972367,
1.05415884
],
[
7.90260795,
6.40858298,
1.35392002
],
[
5.09046025,
7.64782601,
6.13067026
],
[
10.2226613,
7.53534928,
6.2425937
],
[
0.01314702,
1.50720156,
1.43019624
],
[
5.63776557,
1.70997428,
1.12250889
],
[
2.84102516,
2.77749929,
1.21587486
],
[
8.12321613,
3.14933483,
1.22157175
],
[
2.65916814,
6.00922613,
6.10987383
],
[
7.7184484,
6.20243811,
6.24005363
],
[
2.13833278,
1.75157121,
8.35478116
],
[
7.32090888,
1.64025269,
8.38734256
],
[
3.24466395,
7.67761662,
3.69715143
],
[
8.4984084,
7.69383862,
3.42070659
],
[
0.67671531,
6.19632109,
3.62500367
],
[
6.1132383,
6.29888049,
3.57632996
],
[
4.68908812,
2.96036573,
8.11410862
],
[
9.87916277,
3.01138303,
8.47576344
],
[
4.57311107,
0.20527825,
8.77469907
],
[
9.89656951,
0.06752949,
8.68347575
],
[
0.8400182,
9.18555608,
4.01506701
],
[
5.80535932,
9.09671729,
3.61454052
],
[
3.11163714,
4.54624735,
3.74183902
],
[
8.6005324,
4.80649955,
3.86888366
],
[
1.71816414,
4.6116807,
8.73258245
],
[
7.40244147,
4.49284658,
8.72850662
]
] |
[
true,
true,
true
] |
Al4Ga15In13O48
|
Al4Ga15In13O48
|
A48B15C13D4
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.05,
0.1875,
0.1625,
0.6
] |
[
49,
31,
49,
31,
49,
31,
13,
31,
31,
49,
49,
49,
31,
49,
49,
49,
49,
31,
31,
49,
31,
31,
49,
13,
13,
31,
31,
13,
49,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1075583126141627506717095
|
10755831261416275067170956302296823726180933569413023708380519576035466178933396762220928739142496869287813576627378360251827001775054837108469847728461320
| 2025-04-16T17:59:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.4337
|
unknown
| 0.02048
| null | null | null | null | null |
CO_1180661797783328931275727
|
11806617977833289312757272165339767981135277909536298973833865929664335961339473458755291104356919495833288422567206313271380742137588001181476741716142802
|
1128575069257019880779745417230508566965696753379663151829745835011338718400282519760420534500586352290678030692667117551897217262485081527974689426844323
|
[
[
5.080576,
-0.0029,
0.004399
],
[
0.012751,
8.701596,
0.025651
],
[
-0.003377,
-0.015111,
9.350623
]
] |
[
[
0.970108,
5.765629,
0.077473
],
[
4.124086,
2.939385,
4.707778
],
[
1.578482,
1.394361,
4.71153
],
[
3.506195,
7.276331,
0.074051
],
[
3.520834,
1.267473,
7.317175
],
[
1.591308,
7.388631,
2.75264
],
[
4.140004,
5.692528,
2.7162
],
[
0.996826,
3.061363,
7.327819
],
[
1.611923,
7.369252,
6.466886
],
[
3.456397,
1.292883,
1.84031
],
[
0.931516,
3.027199,
1.840259
],
[
4.153912,
5.68027,
6.467656
],
[
0.918625,
0.26092,
9.277065
],
[
4.195075,
8.50454,
4.654084
],
[
1.645601,
4.55002,
4.640542
],
[
3.472301,
4.056796,
9.29232
],
[
4.31663,
5.71414,
8.349724
],
[
0.820613,
2.937571,
3.712451
],
[
3.263728,
1.350296,
3.710549
],
[
1.76883,
7.310911,
8.351901
],
[
2.615749,
0.123885,
5.823432
],
[
2.437292,
8.577364,
1.241855
],
[
4.986197,
4.44748,
1.231899
],
[
0.123817,
4.25479,
5.847575
],
[
4.928888,
7.289264,
5.914341
],
[
0.114302,
1.452875,
1.265323
],
[
2.667141,
2.875815,
1.261108
],
[
2.393793,
5.760415,
5.906012
],
[
0.155402,
7.162629,
1.196448
],
[
4.922325,
1.430598,
5.735072
],
[
2.321397,
2.838076,
5.751158
],
[
2.709881,
5.860417,
1.174
],
[
1.776369,
1.480101,
8.089057
],
[
3.373475,
7.286012,
3.512295
],
[
0.827723,
5.771391,
3.5064
],
[
4.316472,
2.846135,
8.064693
],
[
4.321503,
-0.04495,
8.414176
],
[
0.756887,
8.74236,
3.802007
],
[
3.267361,
4.346619,
3.76427
],
[
1.797407,
4.368508,
8.422918
]
] |
[
true,
true,
true
] |
Al3Ga13O24
|
Al3Ga13O24
|
A24B13C3
|
[
"Al",
"Ga",
"O"
] |
[
0.075,
0.325,
0.6
] |
[
31,
31,
13,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1028057837270346943164487
|
10280578372703469431644877519958091676220886674554776206149822139345847012504602068906162275898374218958739707300014884888148284244435904841750613826203739
| 2025-04-16T20:22:06
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.2465
|
unknown
| 0.03384
| null | null | null | null | null |
CO_3700923436838442864808715
|
3700923436838442864808715937492050655299218725588394248056159052553787615866708130449811606564093053372241111215008403152821101728792097960662143954843072
|
7670353453186296951274447731445868398415383131340006950950423147177725288625941570235407970319631893799621916178675038569626027335642413279660364075044769
|
[
[
9.83892065,
-0.03291421,
-0.04069308
],
[
0.023026,
8.48669678,
-0.02558647
],
[
0.0431183,
0.0442535,
9.07441155
]
] |
[
[
1.65859871,
7.21651321,
6.29208003
],
[
6.57841252,
7.16646441,
6.27820989
],
[
3.33812236,
1.29455147,
1.76432199
],
[
8.29466461,
1.25760532,
1.69878283
],
[
0.89240376,
2.96417796,
1.76562029
],
[
5.76369612,
2.96107492,
1.70054737
],
[
4.1038052,
5.57971555,
6.27837729
],
[
9.02780351,
5.55162428,
6.24388287
],
[
0.92092075,
5.60768991,
0.01511079
],
[
5.81834671,
5.60085172,
-0.00958464
],
[
3.99194951,
2.94217653,
4.57499365
],
[
8.99340085,
2.90309516,
4.53272762
],
[
1.57957984,
1.38172373,
4.56504429
],
[
6.46682894,
1.31142561,
4.47816196
],
[
3.43515954,
7.16433419,
9.08311841
],
[
8.35016513,
7.1487239,
9.06677747
],
[
0.9231874,
0.32006885,
9.01079118
],
[
5.82463818,
0.31001993,
8.99529681
],
[
4.01692588,
8.12591113,
4.39996312
],
[
9.08579968,
8.17916705,
4.40477704
],
[
1.62615243,
4.55087227,
4.46593615
],
[
6.56425847,
4.50833593,
4.45016769
],
[
3.3422458,
4.03205809,
9.00548317
],
[
8.292778,
3.93000765,
8.93670692
],
[
3.43090061,
1.33446639,
7.12003514
],
[
8.36885119,
1.26326432,
7.06863922
],
[
1.54838455,
7.17414305,
2.51913741
],
[
6.50251912,
7.08100035,
2.45456181
],
[
4.02472024,
5.51817437,
2.53133637
],
[
8.94111632,
5.53007718,
2.5207076
],
[
0.99511935,
2.96832833,
7.06271609
],
[
5.83280501,
2.9553272,
7.0590374
],
[
4.19715857,
5.65475699,
8.06771648
],
[
9.13686871,
5.66007854,
8.04695246
],
[
0.80295319,
2.90817106,
3.56122517
],
[
5.59774401,
3.0084388,
3.48525105
],
[
3.25197704,
1.36101434,
3.57383825
],
[
8.35452479,
1.32951627,
3.48506726
],
[
1.75881145,
7.16853955,
8.08908532
],
[
6.67268513,
7.13852552,
8.07098898
],
[
2.59986561,
0.10552248,
5.69720123
],
[
7.63709571,
0.00127285,
5.75645247
],
[
2.38676027,
8.3880611,
1.14503329
],
[
7.29752211,
8.3866243,
1.10888119
],
[
4.80426985,
4.35248192,
1.1279076
],
[
9.7606868,
4.33326763,
1.14641953
],
[
0.1543824,
4.19608984,
5.69790363
],
[
5.05309482,
4.19261616,
5.68926853
],
[
0.13188751,
6.99269238,
1.10197905
],
[
5.03069612,
6.96383855,
1.05388609
],
[
4.74527265,
1.63275109,
5.74867193
],
[
9.78688243,
1.50369657,
5.60688823
],
[
2.35169277,
2.79824859,
5.62384219
],
[
7.35492888,
2.89174263,
5.6334977
],
[
2.57458695,
5.72390851,
1.06082309
],
[
7.46149053,
5.80027048,
1.11760072
],
[
4.89411529,
7.08729534,
5.7289294
],
[
9.84013797,
7.03230281,
5.69331348
],
[
0.12089725,
1.46426938,
1.19075206
],
[
5.0082802,
1.43248702,
1.20070896
],
[
2.56281321,
2.80736187,
1.22421555
],
[
7.44853262,
2.74837519,
1.23245277
],
[
2.43106206,
5.71207392,
5.74300934
],
[
7.34868248,
5.67877542,
5.71884516
],
[
1.750725,
1.46492231,
7.85510858
],
[
6.66422949,
1.45716215,
7.81722845
],
[
3.20541317,
6.98794493,
3.28672502
],
[
8.17844834,
7.04570517,
3.2926783
],
[
0.77723035,
5.69716211,
3.32449229
],
[
5.7089716,
5.64667983,
3.29765629
],
[
4.17597339,
2.85493066,
7.89849915
],
[
9.16473641,
2.75197567,
7.78715118
],
[
4.19924754,
0.04272303,
8.1674065
],
[
9.12937301,
0.01340445,
8.16030019
],
[
0.85214425,
8.47971846,
3.60270616
],
[
5.56417268,
8.30015766,
3.45210732
],
[
3.21863853,
4.27330702,
3.60780764
],
[
8.1766848,
4.24196703,
3.57273314
],
[
1.72017566,
4.26653813,
8.15355781
],
[
6.60119383,
4.25996886,
8.13348583
]
] |
[
true,
true,
true
] |
Al30GaInO48
|
Al30GaInO48
|
A48B30CD
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.375,
0.0125,
0.0125,
0.6
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1028253938163460894981486
|
10282539381634608949814865851414781009058410976296149916188402124220730625674250054913521785984447742852378844469261254929261664648362474853508948376070298
| 2025-04-16T15:14:02
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2821
|
unknown
| 0.06644
| null | null | null | null | null |
CO_4060346896100317356593353
|
4060346896100317356593353943110953355473683069483441625731664473434088699147520432661896038432916669255940431007584809405147466994706621324481527398891779
|
13120711575410866462423087077477165974899557339589983000596498050535769578362617110627954259723107172695063577125724035502840954896472672437927875967313789
|
[
[
9.94848861,
0.02525595,
0.02037354
],
[
-0.03533526,
9.90142032,
-0.0144069
],
[
-0.01710091,
-0.00837517,
9.95896019
]
] |
[
[
7.38004716,
2.51155872,
7.54550164
],
[
2.50322161,
7.39706856,
7.45405012
],
[
7.40355693,
7.48078176,
2.39197771
],
[
7.35470557,
7.44728962,
7.53837978
],
[
2.49262979,
7.39546369,
2.49051905
],
[
7.49306876,
2.37186003,
2.57603293
],
[
2.47317838,
2.47907794,
7.47266385
],
[
2.47451275,
2.44405133,
2.53642978
],
[
7.43808111,
4.65596182,
4.9067542
],
[
2.50404699,
9.51171604,
0.02850495
],
[
7.39604875,
5.45311356,
-0.01806455
],
[
4.92371382,
7.39939398,
4.54982737
],
[
-0.04998618,
2.49622737,
9.69802667
],
[
-0.07551555,
7.40049954,
5.27023533
],
[
4.59930142,
4.97800421,
7.46985423
],
[
9.53787665,
-0.01129203,
2.55851859
],
[
5.26774295,
-0.02756336,
7.48890887
],
[
2.43280712,
5.25866102,
4.99055059
],
[
7.40485841,
0.291479,
0.09107055
],
[
2.49501732,
4.66832171,
-0.00554334
],
[
4.91642156,
2.46584858,
5.31774096
],
[
-0.09361234,
7.49100418,
0.42031506
],
[
-0.00753077,
2.4554469,
4.6487431
],
[
5.36846745,
5.03737276,
2.36039374
],
[
0.32724858,
0.01599102,
7.50449453
],
[
4.65856536,
-0.07655538,
2.43503603
],
[
2.49244253,
0.29198154,
4.96752313
],
[
5.00712175,
2.51102751,
0.34471179
],
[
0.29244463,
5.03225579,
2.5236921
],
[
7.35582511,
9.49761462,
4.96592926
],
[
5.03834374,
7.46325792,
9.60208371
],
[
9.5422405,
5.01424102,
7.52615377
],
[
6.08982354,
3.89429289,
6.46385042
],
[
3.94963351,
8.74565632,
8.41355362
],
[
8.59593186,
6.10188452,
1.57868917
],
[
6.1458914,
6.09445499,
8.48724439
],
[
6.64594147,
6.25624765,
3.6842186
],
[
8.29225346,
3.96894107,
8.98698749
],
[
1.48043641,
8.71285414,
6.06663822
],
[
8.23664251,
6.19950847,
6.17164987
],
[
3.71861232,
6.37321746,
5.99553904
],
[
8.79143855,
8.34299437,
3.69053645
],
[
5.95293618,
1.39753959,
8.779322
],
[
5.95208256,
8.30978899,
6.22288472
],
[
3.72033057,
5.95683047,
3.40658043
],
[
6.15829904,
1.18534795,
1.68791513
],
[
1.17401287,
3.83345375,
8.38626144
],
[
3.8003118,
3.84631616,
1.52532007
],
[
3.25408707,
3.80262681,
6.03472939
],
[
1.58138431,
6.24422753,
1.16193848
],
[
8.36611085,
1.07594334,
3.80915626
],
[
1.58039632,
3.89116417,
3.98288714
],
[
6.12715911,
3.35164515,
3.69210787
],
[
1.16697276,
1.60433653,
6.21821062
],
[
3.96683427,
8.24533349,
1.10450269
],
[
3.93893999,
1.3957373,
3.78483545
],
[
1.02858391,
8.8828644,
1.68525763
],
[
8.73418252,
3.76701886,
3.35418367
],
[
3.78426636,
1.06175243,
6.65900478
],
[
1.02202329,
0.98532238,
3.41415781
],
[
1.62586038,
1.21571225,
8.86297844
],
[
3.37347636,
8.70916898,
3.65294927
],
[
6.57464425,
4.0042886,
0.91926194
],
[
3.53728379,
1.04702276,
1.21130558
],
[
8.89380239,
1.47679835,
1.36154301
],
[
3.79713583,
3.34947526,
8.69485563
],
[
1.27352303,
6.51374414,
3.8517546
],
[
1.08881727,
3.47632734,
1.22522659
],
[
8.73691679,
1.12732192,
8.5253448
],
[
1.17982141,
5.90258903,
6.39237607
],
[
6.08499184,
8.77278958,
3.22681387
],
[
8.6479551,
8.77050317,
6.63045129
],
[
8.29356665,
8.7961549,
1.34587481
],
[
6.42781466,
1.07643645,
6.17360702
],
[
3.58428783,
6.22757507,
8.9940429
],
[
6.43085329,
8.65144871,
8.84906071
],
[
1.07103737,
8.3209188,
8.80161557
],
[
6.20455587,
6.73101839,
1.0000183
],
[
8.79479395,
3.42972055,
6.17465174
],
[
8.62820269,
6.58757085,
8.88549277
]
] |
[
true,
true,
true
] |
Al5Ga6In21O48
|
Al5Ga6In21O48
|
A48B21C6D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0625,
0.075,
0.2625,
0.6
] |
[
49,
49,
13,
31,
31,
31,
31,
49,
49,
49,
13,
49,
49,
49,
49,
13,
31,
13,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
13,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1028538751419546479925500
|
10285387514195464799255006017799780008882540581165718468249137022956347913564498485972683331160363239230650667722411140449408748695474807843142362522981792
| 2025-04-16T18:45:06
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.5212
|
unknown
| 0.1302
| null | null | null | null | null |
CO_5538741865962132239508948
|
5538741865962132239508948873399638793985923638590192014893593188652485660875032253822481881297166385407491282031013200830969971786969728629844787718262032
|
11525404467720864764719025233573273984422091481436298148810537662337346671623637075635754346049351114979501472963916514947939990473701026307657780596463704
|
[
[
6.91341873,
-0.01208444,
-0.00037055
],
[
-3.47455843,
5.87704655,
-0.02671153
],
[
0.07161218,
-0.10012689,
24.82032931
]
] |
[
[
-0.01390856,
-0.08174808,
6.07658949
],
[
-0.02082524,
-0.11279032,
18.4759353
],
[
5.14940067,
2.89718925,
6.00369669
],
[
5.20868422,
2.83178124,
18.67151447
],
[
3.40026738,
-0.08995397,
6.12946961
],
[
3.49714676,
-0.11300552,
18.54234017
],
[
1.67385341,
2.87708527,
6.36923154
],
[
1.731395,
2.8647267,
18.43865218
],
[
0.21625038,
-0.20535136,
0.25593186
],
[
0.23088088,
0.1038836,
12.45639275
],
[
4.98156736,
3.04911372,
-0.06964021
],
[
5.02231251,
2.99447716,
12.32211232
],
[
3.5971119,
0.06052183,
-0.1226047
],
[
3.70188688,
-0.12625641,
12.67196855
],
[
1.5896727,
2.84830759,
0.04650254
],
[
1.59515713,
2.71193529,
12.78817133
],
[
-0.04319631,
1.79579748,
3.04639468
],
[
0.12920317,
1.77151128,
15.56655704
],
[
-1.78194984,
4.7378658,
3.0523467
],
[
-1.6994369,
4.76955887,
15.44262423
],
[
3.40665091,
1.87196374,
3.02252272
],
[
3.51674222,
1.92878185,
15.44417794
],
[
1.6601723,
4.81879197,
3.04363594
],
[
1.74946201,
4.7129693,
15.4714268
],
[
1.74420098,
0.94194419,
9.44132627
],
[
1.79429896,
0.83196495,
21.7427037
],
[
-0.05265282,
3.82558167,
9.50230861
],
[
0.04046698,
3.71367928,
21.74454757
],
[
5.13918769,
0.93266025,
8.95668718
],
[
5.16811549,
1.02181837,
21.6791701
],
[
3.49043272,
3.98210038,
9.30801987
],
[
3.39803208,
3.87226924,
21.70224522
],
[
0.03866167,
1.88769712,
5.20070251
],
[
0.16751386,
1.85923763,
17.52054097
],
[
-1.73802909,
4.91035294,
4.98733801
],
[
-1.70014358,
4.756006,
17.59860919
],
[
3.32978196,
1.89377256,
5.16449159
],
[
3.41181303,
1.92134606,
17.57879177
],
[
1.63642715,
4.80420992,
5.06918655
],
[
1.65336095,
4.71845033,
17.42213038
],
[
1.71990036,
0.81801249,
7.25879536
],
[
1.82251429,
0.97067618,
19.59458465
],
[
-0.14008326,
3.87981077,
7.22871497
],
[
0.24182206,
3.73874591,
19.55197937
],
[
5.10265565,
0.91406526,
7.15751996
],
[
5.19009411,
0.83068942,
19.51103622
],
[
3.50421112,
3.90306173,
7.13072153
],
[
3.20934589,
3.792971,
19.49799998
],
[
1.68252012,
1.1435914,
11.54057409
],
[
1.72830887,
0.66106277,
24.01129381
],
[
0.03919453,
3.60840293,
11.67309128
],
[
-0.22153075,
3.71171484,
23.99948388
],
[
5.41850666,
1.03438252,
11.98625267
],
[
5.05600067,
1.38811046,
23.7248448
],
[
3.79077602,
4.20849632,
11.36680342
],
[
3.7377798,
3.96097777,
23.84692169
],
[
-0.09324228,
1.62719933,
0.95368225
],
[
0.56262401,
1.56409098,
13.76740957
],
[
-1.93700266,
4.57784126,
1.19108789
],
[
-1.73011587,
4.8033776,
13.33824274
],
[
3.55969821,
2.0540537,
0.91532698
],
[
3.38180584,
2.16570336,
13.28982141
],
[
1.81931455,
4.966743,
0.86304427
],
[
1.790434,
4.44738803,
13.52911817
],
[
-0.0017013,
-0.32173769,
3.173311
],
[
-0.1433386,
-0.11946046,
15.65190845
],
[
5.17401036,
2.93829882,
3.32370676
],
[
5.48095242,
2.66865631,
15.41075636
],
[
3.37029317,
-0.2675351,
2.93647121
],
[
3.68297804,
-0.16286457,
15.27211332
],
[
1.6455464,
2.98009586,
2.77803467
],
[
1.63355912,
2.89095362,
15.62486232
],
[
-0.23166572,
0.19300872,
9.32157319
],
[
-0.02513578,
0.00931647,
21.61969818
],
[
5.11985547,
2.63916832,
9.41792618
],
[
5.15016916,
3.00998094,
21.12867836
],
[
3.6903252,
0.0499217,
9.55384912
],
[
3.54952046,
-0.16372072,
22.0022335
],
[
1.74249118,
2.96222507,
9.05223699
],
[
1.77166507,
2.80293617,
22.32371319
]
] |
[
true,
true,
true
] |
Al6Ga5In21O48
|
Al6Ga5In21O48
|
A48B21C6D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.075,
0.0625,
0.2625,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
31,
31,
31,
13,
31,
49,
49,
49,
13,
49,
13,
13,
49,
49,
49,
31,
13,
49,
49,
49,
49,
13,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-194"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.