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_1003193378369436728910520 | 1003193378369436728910520585469313954130434235436123178163997241477464359460167040568565814936654852425515883087003033674490207843046475291908039097507655 | 2025-04-16T21:56:50 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1405 | unknown | 0.0794 | null | null | null | null | null | CO_4660355625904494284365539 | 4660355625904494284365539758017771147948457142115088630131773748650291465031631766717349388334515570977414460183185712733325731490558079258493354030448807 | 11092404263774872933753074553166176847613636755141440034079075628181279302726581313244803408906061950559316736174322523098740353032279744885865586518161802 | [
[
9.52248053,
0.0866509,
0.06061528
],
[
0.0203155,
9.53487495,
0.03978929
],
[
0.14284607,
-0.04146243,
9.51823023
]
] | [
[
7.2533807,
2.47219093,
7.13883725
],
[
2.47307407,
7.14003855,
7.19577856
],
[
7.25368304,
7.13253954,
2.46767797
],
[
7.30870741,
7.1349763,
7.22284869
],
[
2.38257956,
7.20133194,
2.47883242
],
[
7.20535227,
2.43829146,
... | [
true,
true,
true
] | Al11Ga12In9O48 | Al11Ga12In9O48 | A48B12C11D9 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1375,
0.15,
0.1125,
0.6
] | [
49,
13,
31,
13,
49,
49,
31,
13,
31,
49,
13,
49,
31,
13,
13,
31,
49,
49,
49,
49,
31,
31,
13,
31,
31,
13,
13,
31,
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,
... | 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_1003155884400073959817365 | 10031558844000739598173655077250333042192345592259387414804737271038520564848303991694775936069525642182910910747131673134462522976307116167228593531324596 | 2025-04-16T20:42:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.9333 | unknown | 0.02216 | null | null | null | null | null | CO_1246673325900576435474824 | 12466733259005764354748247438830414466706694719932926778504639889923638713244263993405934914066129974797064628120970226442275133116363179274760486091718875 | 7073397437973035681494828255004265828830462148391510362264940962165620539153019374202176730732413319019076364926006861002111909748262227355422563758444821 | [
[
4.91507475,
0.01273378,
0.00416587
],
[
-2.46826377,
4.2499323,
-0.00578926
],
[
-0.01185513,
0.01121019,
13.34821618
]
] | [
[
-0.00183448,
0.00163729,
1.94557642
],
[
-0.00750494,
0.00721736,
8.59495533
],
[
-0.01009654,
0.00955674,
11.3423716
],
[
-0.00427284,
0.00397035,
4.79488163
],
[
2.44835419,
1.43051561,
6.48151986
],
[
2.44248766,
1.43610885... | [
true,
true,
true
] | Al7Ga5O18 | Al7Ga5O18 | A18B7C5 | [
"Al",
"Ga",
"O"
] | [
0.23333333333333334,
0.16666666666666666,
0.6
] | [
13,
31,
13,
31,
13,
31,
31,
13,
13,
31,
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_1001999822520167546874572 | 10019998225201675468745729685153406103981079424551331251442978162532152968159380437620734514372949888894126797496550428815195791434526840971010503221832606 | 2025-04-16T21:12:08 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9986 | unknown | 0.07112 | null | null | null | null | null | CO_2233632824454606076767982 | 2233632824454606076767982577007380800343924689588578040492238180242234573911645313271994203906913307467671125184392224803918692531330180234369680877030411 | 5709082407327885496336573909895073425092129120801466623541953483617357622371979805133647786137722911348574931189435687371585113264093469278874297204207433 | [
[
10.03429849,
0.05185829,
-0.05752953
],
[
-0.05947211,
8.65987094,
-0.06399758
],
[
-0.05784616,
0.02516771,
9.2649453
]
] | [
[
1.55211152,
7.34661301,
6.36308773
],
[
6.46502913,
7.43990025,
6.35430161
],
[
3.44660546,
1.23642921,
1.71779205
],
[
8.48319412,
1.39293061,
1.75158521
],
[
1.11473973,
3.27577547,
1.83564871
],
[
5.839488,
3.01692814,
... | [
true,
true,
true
] | Al24Ga3In5O48 | Al24Ga3In5O48 | A48B24C5D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.3,
0.0375,
0.0625,
0.6
] | [
13,
31,
13,
49,
49,
13,
13,
13,
13,
13,
49,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
49,
13,
13,
31,
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,
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_1002018200218460636280057 | 10020182002184606362800579686293151727472301940943633363631908763241800824642743737581453348495738349754687282770500121539829597368433517490592841456053191 | 2025-04-16T20:41:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.9758 | unknown | 0.04256 | null | null | null | null | null | CO_7956619221578753001175945 | 7956619221578753001175945273305180465107081440297600766707726993373190874321778659998035223321897510421390968960251261162967071097537774103357833971181623 | 13102928620122136955446471542214790198474167314501664017897527429881538582985476922741386265964253667223724510508818425031665509446051666669450540006760534 | [
[
25.31549019,
-0.02345665,
0.10484591
],
[
0.0182163,
6.26531327,
-0.02024278
],
[
-1.32823757,
0.01605283,
5.76301412
]
] | [
[
11.20571326,
-0.01897189,
1.20143355
],
[
11.21676457,
3.09126124,
1.1929669
],
[
23.90399519,
0.00995963,
1.27325805
],
[
23.93504734,
3.11053351,
1.29538893
],
[
0.08999301,
-0.02716888,
4.53684395
],
[
0.08348933,
3.1425023... | [
true,
true,
true
] | Al11Ga13In8O48 | Al11Ga13In8O48 | A48B13C11D8 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1375,
0.1625,
0.1,
0.6
] | [
31,
31,
13,
49,
13,
31,
31,
31,
31,
13,
13,
13,
31,
13,
13,
13,
13,
13,
31,
49,
49,
31,
13,
31,
49,
49,
49,
49,
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,
... | 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_1002221543930973951189342 | 10022215439309739511893427303815301049037699946052185297745702210563445753390296678471207657481757121840014838883521769436822844360826936621503845366326211 | 2025-04-16T17:42:42 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.2311 | unknown | 0.09156 | null | null | null | null | null | CO_7458717281682689929363321 | 7458717281682689929363321281374569615606873558382939059708248312627064431867496118305565333641479011234980061960887218344605637875357000553931896614965622 | 4572089306715313884289627756703500948544209842107804230966596887504629647058372977377595665901905068195521051489827037381646811693952180515687755611733753 | [
[
9.57370971,
0.07839347,
0.11831044
],
[
0.03181392,
9.5451837,
-0.11582986
],
[
0.15624051,
0.0567668,
9.56818242
]
] | [
[
7.13068436,
2.58444632,
7.35070384
],
[
2.59309971,
7.13344356,
7.08140491
],
[
7.1907007,
7.20138323,
2.37945613
],
[
7.16759524,
7.18698175,
7.02441361
],
[
2.61754514,
7.1168146,
2.20673672
],
[
7.23156851,
2.51229884,
... | [
true,
true,
true
] | Al15Ga6In11O48 | Al15Ga6In11O48 | A48B15C11D6 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1875,
0.075,
0.1375,
0.6
] | [
49,
13,
13,
49,
49,
13,
31,
13,
13,
49,
31,
31,
13,
49,
13,
49,
31,
49,
49,
13,
31,
49,
31,
13,
49,
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,
... | 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_1000358276081587264776242 | 10003582760815872647762426154785286307252336319293703891960089800862841604372264953486054929666280767033240612974428172026716102707474820297512901091999025 | 2025-04-16T18:48:00 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.3918 | unknown | 0.04416 | null | null | null | null | null | CO_3106580432358845120653641 | 3106580432358845120653641312767553872966692623911370564271444426845786606952939760647845372662606327762663108265080643439807721583469130980460671119493732 | 3490275256863096316047142296976410460616595292652968200159022742151175689465111973984611435272457267328926431598112738516805459421093042658813498701813070 | [
[
9.18252,
0.036346,
-0.016971
],
[
-0.049078,
9.185234,
0.011506
],
[
0.034047,
-0.003213,
9.185238
]
] | [
[
6.852371,
2.317002,
6.90266
],
[
2.184886,
6.845472,
6.969149
],
[
6.811018,
6.916262,
2.338085
],
[
6.831064,
6.889868,
6.951303
],
[
2.196394,
6.863463,
2.343051
],
[
6.839846,
2.297169,
2.330738
],
[
2.213669,
... | [
true,
true,
true
] | Al17Ga15O48 | Al17Ga15O48 | A48B17C15 | [
"Al",
"Ga",
"O"
] | [
0.2125,
0.1875,
0.6
] | [
13,
31,
31,
13,
31,
31,
31,
13,
31,
31,
13,
31,
13,
31,
13,
13,
31,
13,
31,
13,
13,
13,
13,
31,
13,
13,
31,
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,
... | 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_1000558058187504784807554 | 1000558058187504784807554383929847225816644362282352480878864696836398957926615636237847528676026820534075280452062705303966331362191419538161611617671394 | 2025-04-16T17:47:42 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.4965 | unknown | 0.01672 | null | null | null | null | null | CO_7997329005735920955856758 | 7997329005735920955856758554165191052720003694065894671262331717029339569983060171183404391339201630851465206958801360203188203743969022968584057962875731 | 8660928468579097742370256397746993408540098471107237369078608051926049710590721008199216806840246584714491050087000438503760317465187496590942477040342175 | [
[
4.87409756,
0.00511562,
0.0020728
],
[
-2.44127486,
4.21857913,
-0.0030818
],
[
-0.00788095,
0.00737951,
13.26227004
]
] | [
[
-0.0010174,
0.00089768,
1.90643545
],
[
-0.00488229,
0.00479763,
8.56626625
],
[
-0.00687198,
0.00636951,
11.31154263
],
[
-0.00294394,
0.00257241,
4.63502026
],
[
2.43191325,
1.41310454,
6.32648571
],
[
2.42797243,
1.41665413... | [
true,
true,
true
] | Al9Ga3O18 | Al3GaO6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.3,
0.1,
0.6
] | [
13,
31,
13,
13,
31,
13,
31,
13,
13,
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_1000587023993381425455686 | 1000587023993381425455686540875989597102393384491317788142760496569779229741590668311775891403091282465750350442932467433654868141314255504157310886415553 | 2025-04-16T18:47:35 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9505 | unknown | 0.04232 | null | null | null | null | null | CO_6328293397128203518915108 | 6328293397128203518915108728587064928653990545619208578599513770039134358285264915885591190252113330155661922115568453460815267763988520637716470923571790 | 6037496686001257371212170048513265933962288388232665790463317157906791249058563191276965488234741636887775206947100098715719320545166751431788601409146606 | [
[
10.07471461,
-0.05011712,
-0.0246804
],
[
-0.00486186,
8.67484867,
-0.00147526
],
[
0.08318494,
0.04416503,
9.26717548
]
] | [
[
1.68320493,
7.3376357,
6.45589229
],
[
6.72024172,
7.31541021,
6.45743143
],
[
3.45431535,
1.37183816,
1.75830299
],
[
8.47152947,
1.30289678,
1.72637847
],
[
0.89813754,
2.99378686,
1.80274023
],
[
5.93517786,
3.04466893,
... | [
true,
true,
true
] | Al17Ga13In2O48 | Al17Ga13In2O48 | A48B17C13D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2125,
0.1625,
0.025,
0.6
] | [
31,
13,
31,
13,
13,
13,
13,
31,
13,
13,
13,
31,
31,
49,
31,
31,
13,
13,
31,
31,
13,
13,
13,
31,
13,
13,
31,
31,
13,
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,
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_1001102514119008243955380 | 10011025141190082439553808151307135031565018797000839440678211994499729519791754278157771379764929511349825783952831606694916882198285730746435574243639961 | 2025-04-16T17:58:31 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.3594 | unknown | 0.00324 | null | null | null | null | null | CO_1361445210272275296158091 | 136144521027227529615809150493827741932266157776721857365178232877566097696999573926835679182695625554943078390770498288738970350507934526038702501532424 | 9388386315521628847817044388005828704238138584278783120275272331987323300894963410300865683754873006701680921949511870783846759817998218182676433608326738 | [
[
24.160345,
-0.0051,
0.569523
],
[
0.000895,
5.948242,
0.017707
],
[
-1.536716,
-0.015904,
5.534141
]
] | [
[
10.66859,
-0.003149,
1.388259
],
[
10.668783,
2.972737,
1.397514
],
[
22.748347,
-0.005357,
1.670714
],
[
22.765089,
2.970557,
1.6847
],
[
-0.123525,
-0.01022,
4.435723
],
[
-0.139449,
2.965733,
4.439533
],
[
11.95... | [
true,
true,
true
] | Al22Ga10O48 | Al11Ga5O24 | A24B11C5 | [
"Al",
"Ga",
"O"
] | [
0.275,
0.125,
0.6
] | [
31,
31,
13,
31,
13,
31,
31,
31,
31,
13,
31,
13,
31,
13,
31,
13,
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,
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_1001361397906272595658305 | 10013613979062725956583050022197642857930264354612380978737993209901139660561920748169963001344763652392376427629669769881351496825005186877226899773193993 | 2025-04-16T16:09:52 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.2064 | unknown | 0.14812 | null | null | null | null | null | CO_8683435658105483272907676 | 8683435658105483272907676467171553558821236670574943258985901176833694833054036981565439681475266947852516236087153335988178103132913982504653042340270399 | 9843453728619937684432306966587261900398188952211221445300156841507038029662575120029144453957501572864124933207982807042733912356516007085183737350011935 | [
[
6.29123373,
0.007078,
-0.44125777
],
[
-3.05268995,
5.5055249,
0.40980069
],
[
-0.20153444,
0.21287872,
15.15759885
]
] | [
[
-0.81858958,
4.26268099,
14.8148748
],
[
1.05416978,
3.08262671,
2.40084526
],
[
2.5613593,
0.37040258,
2.24023684
],
[
-2.13568885,
3.07773459,
2.66686265
],
[
2.40915071,
2.27339306,
-0.01674345
],
[
-0.41261633,
0.25008043,... | [
true,
true,
true
] | Al5GaIn10O24 | Al5GaIn10O24 | A24B10C5D | [
"Al",
"Ga",
"In",
"O"
] | [
0.125,
0.025,
0.25,
0.6
] | [
13,
31,
49,
49,
13,
49,
49,
49,
49,
49,
13,
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
] | 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_1001511253694654642022669 | 10015112536946546420226695482150879472706760002290735464117981550271992543787554900969250473022422028514457197241895830805828489766591827356920149271114976 | 2025-04-16T21:29:37 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9203 | unknown | 0.01592 | null | null | null | null | null | CO_1007198486981691408303980 | 10071984869816914083039808821130366421581984392134240609525034562877948779644299928587044130937017772194454562438804631867019704529191677844994699351342203 | 4804275397816013004914467753612960159565387908850996339176101950860753033941786728762924764646242248324832192202538504788719832104993657708836542310485113 | [
[
10.223527,
-0.02582015,
-0.00416768
],
[
0.0171524,
10.23401506,
-0.00296993
],
[
0.00385316,
0.00270241,
10.21103899
]
] | [
[
7.66992326,
2.52920114,
7.65128811
],
[
2.58214006,
7.70678762,
7.57862511
],
[
7.67115761,
7.61253214,
2.61247514
],
[
7.66892867,
7.6204501,
7.57629116
],
[
2.576515,
7.71210863,
2.61467388
],
[
7.67335026,
2.53256174,
2... | [
true,
true,
true
] | AlGaIn30O48 | AlGaIn30O48 | A48B30CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.0125,
0.0125,
0.375,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
31,
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,
... | 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_1001641247177206443516149 | 10016412471772064435161491815962066405003828681644138959133743056681115450547589309464443566357062403696947473290725154835977881547516118567652965801479593 | 2025-04-16T21:23:51 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.0376 | unknown | 0.02908 | null | null | null | null | null | CO_6843682089277875025440843 | 684368208927787502544084377559458175494193773476796388388489769386422207685133296266806178389329875141527607471103966572916147547257305929296323963528397 | 10048181257205477686671102441772610740734708288779319755873112159156271735694887659155848609293211654797421820518387643478681517542373328413507349085491532 | [
[
10.17607843,
0.00407308,
0.03996578
],
[
0.02027366,
10.16550899,
0.05326059
],
[
0.01990896,
0.00181209,
10.17788971
]
] | [
[
7.65548759,
2.63464246,
7.69429981
],
[
2.51610234,
7.5875334,
7.70646218
],
[
7.67987872,
7.59858218,
2.57281735
],
[
7.68871964,
7.55356952,
7.76984028
],
[
2.5693938,
7.62313977,
2.6091249
],
[
7.66452295,
2.59611436,
2... | [
true,
true,
true
] | Al3In29O48 | Al3In29O48 | A48B29C3 | [
"Al",
"In",
"O"
] | [
0.0375,
0.3625,
0.6
] | [
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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,
... | 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_4933553559989534355156622 | 4933553559989534355156622418655232559558480220119440241054801423220425126997658796222702188046341715412728146450593942272948825789964593104914145254754386 | 2025-04-16T20:26:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.1552 | unknown | 0.03128 | null | null | null | null | null | CO_5571292925034642583512587 | 5571292925034642583512587824628124094971890493299959221048125245905287732609661145582278441992044268007782950085921826207444062980219795806116707933050767 | 10314003408084980467991315131359067798732702707485574078766924113975593763472874285821949198411329855235873092458749952677933278488746181094136398171785669 | [
[
4.97662966,
0.02008381,
-0.00183623
],
[
-2.50506246,
4.29912489,
-0.00208999
],
[
0.00445062,
0.00916629,
13.47795771
]
] | [
[
0.00066889,
0.00148987,
2.06883974
],
[
0.00291491,
0.00593882,
8.65635952
],
[
0.0037476,
0.0078168,
11.55080821
],
[
0.00156548,
0.00318317,
4.79574473
],
[
2.48495989,
1.45083544,
6.43483249
],
[
2.48713966,
1.45550437,
... | [
true,
true,
true
] | Al4Ga8O18 | Al2Ga4O9 | A9B4C2 | [
"Al",
"Ga",
"O"
] | [
0.13333333333333333,
0.26666666666666666,
0.6
] | [
13,
31,
31,
31,
13,
31,
13,
31,
31,
13,
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_4937526854514334301312748 | 4937526854514334301312748590395341631053212828791042274218138908630050005043464416327103728907528423675112183571348893336853334851977577142673175756786390 | 2025-04-16T15:44:14 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.5576 | unknown | 0.13064 | null | null | null | null | null | CO_2330109536217758026055008 | 2330109536217758026055008144327678432410669102843349138233476812445712094613446247486597978218320445047668977124818651789151163993329028931473656879950798 | 6969981578585948416015511168127351788720689945757923420514128573622523020901362033328156288640815117336342708528594278576835719880998085109349463914828526 | [
[
6.11081782,
-0.13896118,
-0.02871186
],
[
-2.92437852,
5.38378071,
0.13577217
],
[
-0.00186034,
0.02621428,
14.89024976
]
] | [
[
0.07398786,
3.46365128,
14.44401223
],
[
1.54275959,
2.55037187,
2.69167223
],
[
3.02086365,
-0.20666285,
2.88134431
],
[
-1.4961575,
2.61411916,
2.70638256
],
[
3.0287559,
1.51318043,
0.23502052
],
[
3.07647183,
1.93796343,
... | [
true,
true,
true
] | Al2Ga9In5O24 | Al2Ga9In5O24 | A24B9C5D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.225,
0.125,
0.6
] | [
31,
31,
49,
31,
49,
31,
31,
31,
49,
13,
13,
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 | 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_4939712785828231753546555 | 4939712785828231753546555583587963959991936258434553267686945916528655438036958185087214265759331424976439607329956358155565986710962704506694281647208539 | 2025-04-16T17:52:40 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.957 | unknown | 0.09252 | null | null | null | null | null | CO_1242539853103904912682863 | 12425398531039049126828630702153408133161920657397878457969876093709651277064301854185917205594097865609749705384018299061981289302091153536759106677727784 | 11684698102835774433546468334977727391551910547959910453910276948760506662013891605876480932648474379572977730392678941249411649535337911235814251300286420 | [
[
9.93111448,
0.0551676,
0.11751074
],
[
4.94619246,
2.87940018,
-0.01965435
],
[
-0.25461717,
0.16460469,
14.05708547
]
] | [
[
11.55481619,
1.99843938,
3.15475755
],
[
8.1069611,
2.02496222,
11.10356868
],
[
5.00860352,
2.00941992,
1.90036695
],
[
4.76037829,
2.04469286,
12.02308362
],
[
8.34292666,
2.07273656,
2.58927648
],
[
11.36909526,
2.09912191,... | [
true,
true,
true
] | Al14GaInO24 | Al14GaInO24 | A24B14CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.35,
0.025,
0.025,
0.6
] | [
13,
13,
13,
49,
13,
13,
13,
13,
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_4930793082309712744479611 | 4930793082309712744479611404118276140176713490544608450216769362349084834824288221138752840809834462415440429449068365169826244454085252486783332090926456 | 2025-04-16T21:13:40 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6046 | unknown | 0.07584 | null | null | null | null | null | CO_1251577196747549217187559 | 12515771967475492171875593557678446285782095657745735849944215773607963485824212033770836398299874280725925314616551385541293057394424799905239826499455823 | 3417394256000763015186244303197921671861863156901892131320412443192344867869669263857391521576577454563124232521796428592126850336089748070435114990071349 | [
[
9.37802906,
-0.03911985,
-0.02100149
],
[
0.08228141,
9.38140331,
-0.03087656
],
[
-0.04268978,
0.0497416,
9.39430263
]
] | [
[
7.00745077,
2.3114811,
6.97446681
],
[
2.3484039,
7.01275049,
7.02490783
],
[
7.09770327,
7.00281551,
2.29039568
],
[
7.03375303,
7.02184923,
7.02664406
],
[
2.40513782,
6.98027428,
2.32287047
],
[
7.0746043,
2.27867511,
2... | [
true,
true,
true
] | Al15Ga11In6O48 | Al15Ga11In6O48 | A48B15C11D6 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1875,
0.1375,
0.075,
0.6
] | [
13,
13,
49,
13,
13,
31,
49,
31,
13,
49,
13,
31,
49,
31,
13,
13,
31,
13,
13,
31,
31,
13,
31,
31,
13,
31,
49,
49,
13,
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,
... | 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_4932499454001923473225149 | 4932499454001923473225149719377352774056103263758941977311041067345112368268656291788192580178781856982498161426858531079414776001138450872404394355488128 | 2025-04-16T18:54:05 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.0071 | unknown | 0.09884 | null | null | null | null | null | CO_6906377102538386685562194 | 6906377102538386685562194412187147381210940472054619226942965055339674505611557166281119506645746387134114768739106146763133330121151648396568519714243749 | 8952472900943641043526169346180061486645019222854572007785466185286667568020368211083629415895399779601389606351578927051328156178855227730920421065636433 | [
[
9.59917163,
0.00313999,
-0.02207598
],
[
-0.01727551,
9.61818653,
0.0140704
],
[
-0.01386183,
-0.00302928,
9.65792434
]
] | [
[
7.27724739,
2.28459394,
7.16399084
],
[
2.32845573,
7.18146107,
7.24883324
],
[
7.00351488,
7.22976278,
2.41315312
],
[
7.27758781,
7.32842701,
7.2753179
],
[
2.51001703,
7.19911297,
2.43255687
],
[
7.10175575,
2.30880146,
... | [
true,
true,
true
] | Al17In15O48 | Al17In15O48 | A48B17C15 | [
"Al",
"In",
"O"
] | [
0.2125,
0.1875,
0.6
] | [
13,
49,
13,
49,
13,
13,
13,
13,
49,
49,
49,
13,
49,
49,
49,
49,
49,
13,
13,
49,
13,
49,
13,
13,
13,
13,
49,
49,
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,
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_4908299293815799611115188 | 4908299293815799611115188040600360512168418255808716563990423604915858429117854460129091013764948282969928544289294163581562345284073971297499758777048678 | 2025-04-16T20:41:30 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.8211 | unknown | 0.00556 | null | null | null | null | null | CO_4280598334892278849805490 | 4280598334892278849805490756193156274250997037300752654467523355082633459643268256928678285703459758061542360380750641829962893318850427564156626362347759 | 617596558748857743165820860225245185180693820622134890458091872819304438537681336752569649023831564122119640601169286213901623436768458467266137771513446 | [
[
25.192633,
-0.039547,
0.244343
],
[
0.00782,
6.246903,
-0.004154
],
[
-1.421356,
0.005708,
5.738086
]
] | [
[
11.312611,
-0.032479,
1.349377
],
[
11.293417,
3.091002,
1.348113
],
[
23.630465,
-0.029558,
1.328115
],
[
23.634455,
3.054655,
1.320729
],
[
-0.137012,
0.029256,
4.485612
],
[
-0.107636,
3.078641,
4.473904
],
[
12... | [
true,
true,
true
] | Ga29In3O48 | Ga29In3O48 | A48B29C3 | [
"Ga",
"In",
"O"
] | [
0.3625,
0.0375,
0.6
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
49,
31,
31,
49,
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,
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_4916819373193588423079175 | 4916819373193588423079175185237964572091971786439591522582040918222421827599844292561529970419115550492251969760227538668460372565379902183125889057042699 | 2025-04-16T21:57:13 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3311 | unknown | 0.09492 | null | null | null | null | null | CO_1595530334279494094924202 | 1595530334279494094924202342305165891761981198069415909919803712633173234012832818448090884436104555702373149076331530307557900476664423406474086553155918 | 8381743021224473566362272724360239306410642842804496913539951515527801815815564999941771127913644748179150339747381293626519724905064351967052865547858263 | [
[
9.49831922,
0.04506526,
-0.08951005
],
[
0.10441049,
9.5313733,
-0.06944631
],
[
-0.01357518,
-0.06656921,
9.54352397
]
] | [
[
7.04029787,
2.22649709,
7.15207701
],
[
2.39517114,
7.09178154,
7.01445469
],
[
7.17778027,
7.21165732,
2.295403
],
[
7.25206073,
7.1569132,
6.99418001
],
[
2.32831044,
7.25722633,
2.38014353
],
[
7.09192852,
2.29237846,
2... | [
true,
true,
true
] | Al16Ga5In11O48 | Al16Ga5In11O48 | A48B16C11D5 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2,
0.0625,
0.1375,
0.6
] | [
13,
13,
13,
13,
49,
13,
49,
13,
49,
31,
49,
49,
49,
31,
13,
13,
13,
13,
13,
49,
13,
49,
13,
31,
13,
49,
31,
13,
49,
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,
... | 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_1004400725224242564173808 | 10044007252242425641738081492464805265746953658505989301682155655900808227326244693016366288075754240300234675719474219214665693428227743418887778868359044 | 2025-04-16T18:33:21 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.4769 | unknown | 0.015 | null | null | null | null | null | CO_1143383096518028471591695 | 11433830965180284715916958712075717947399509489499412155447769113258997440243908801205008602828596366654493763308230499237442210883057500470468045810417229 | 7579132234245834659287146782422368080467858281909517634944154458858553386549839045298956764779793769646715069136445127615738163632078353872391996222966934 | [
[
4.87231325,
0.01653635,
0.00184031
],
[
-2.45044286,
4.21111955,
-0.00482714
],
[
-0.0063417,
0.01267304,
13.27079407
]
] | [
[
-0.00090449,
0.00178914,
1.93768259
],
[
-0.00411813,
0.00816074,
8.54187441
],
[
-0.00531383,
0.0106965,
11.34054759
],
[
-0.00232961,
0.00461055,
4.61584918
],
[
2.42820137,
1.4208957,
6.30787291
],
[
2.42528269,
1.42700922,... | [
true,
true,
true
] | Al9Ga3O18 | Al3GaO6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.3,
0.1,
0.6
] | [
13,
31,
13,
13,
31,
13,
13,
31,
13,
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_1005887542785518666378435 | 10058875427855186663784358795188137379479549597833643548070058226034496122304433156102008062897947802178157922565463063215681267136589732927116706432073313 | 2025-04-16T15:44:09 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.0472 | unknown | 0.08264 | null | null | null | null | null | CO_9274099402675556882855382 | 9274099402675556882855382941822132860015482477480651566221996778147758773210595464192546297150790039326367111744250743216981279278800367763934683708167299 | 3267985363354309246706732571335836807751973708819930906654036806175118764618981743846978256607809471292253317936079660542487174763963034671436663709368323 | [
[
10.07014436,
0.52897719,
0.16286084
],
[
-2.70339853,
4.2187006,
-0.05585802
],
[
-0.37186594,
0.0240859,
13.62260738
]
] | [
[
-0.01777566,
-0.01725267,
1.87771194
],
[
4.87616557,
0.23145037,
2.06617466
],
[
-0.24562685,
0.03698421,
8.80473563
],
[
4.83464071,
0.24344416,
8.79371242
],
[
-0.22342702,
0.01861425,
11.52820681
],
[
4.64708639,
0.2687033... | [
true,
true,
true
] | Al16Ga2In6O36 | Al8GaIn3O18 | A18B8C3D | [
"Al",
"Ga",
"In",
"O"
] | [
0.26666666666666666,
0.03333333333333333,
0.1,
0.6
] | [
49,
13,
13,
49,
13,
49,
13,
49,
13,
31,
13,
49,
31,
49,
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,... | 60 | 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_1006076765784405410793526 | 10060767657844054107935263154949423000343218226628297591222640595528889371500260874231723923994886453816468285969323766509574731211758434159538328967229456 | 2025-04-16T18:56:45 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9326 | unknown | 0.00456 | null | null | null | null | null | CO_1146391873439341755754103 | 1146391873439341755754103831680209236836876316410210573725442342484340556318874913980736770852917919402525737504294143420905360052573863699554685799562355 | 72718341263399778142644264340714724946969546912670511717975085302436065516494381556891885611782447629982745622263390752992191045163828320403172248298594 | [
[
10.26297572,
-0.00750977,
0.01255104
],
[
-0.00695696,
10.26243546,
-0.01225173
],
[
0.00205554,
-0.00232419,
10.2637181
]
] | [
[
7.69338275,
2.5553592,
7.69956022
],
[
2.55848643,
7.69029678,
7.68717737
],
[
7.68882602,
7.68779345,
2.56164912
],
[
7.68993844,
7.68654428,
7.69343128
],
[
2.55745031,
7.69147662,
2.55539046
],
[
7.69241048,
2.55651543,
... | [
true,
true,
true
] | GaIn31O48 | GaIn31O48 | A48B31C | [
"Ga",
"In",
"O"
] | [
0.0125,
0.3875,
0.6
] | [
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,
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,
... | 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_1006352237784483720553817 | 10063522377844837205538172252626585117865040579037849774315521410963845329046673557339199015767749768977716413481457804186621478152013553098185210102225864 | 2025-04-16T18:29:58 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.8274 | unknown | 0.0544 | null | null | null | null | null | CO_8751038513125120955865228 | 8751038513125120955865228098615417277600839114837350481348625317872085205913459521664110872154107597366127385191794785633832790676515713199154245683094395 | 829700901436357077382430820907923339092418046490564758073389550394196513059397189110301223379324613546943962357458611964522750943845067172020951465005228 | [
[
5.18402874,
-0.04307574,
0.00363756
],
[
-2.55431298,
4.51190124,
0.00377117
],
[
-0.01188101,
-0.01525257,
13.95239947
]
] | [
[
-0.00150096,
-0.00294601,
2.18802327
],
[
-0.00749415,
-0.00941514,
8.90245431
],
[
-0.01012471,
-0.01204539,
11.82456298
],
[
-0.00479278,
-0.00579366,
5.03182925
],
[
2.59873333,
1.46777195,
6.61747639
],
[
2.59331413,
1.460... | [
true,
true,
true
] | Ga9In3O18 | Ga3InO6 | A6B3C | [
"Ga",
"In",
"O"
] | [
0.3,
0.1,
0.6
] | [
31,
31,
31,
31,
31,
49,
31,
31,
49,
31,
31,
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_1006572062106199071742740 | 10065720621061990717427400311244918279133787780271293827851136582821014261590311839499354064517413053099040710045915987338862015271434412100831457019931101 | 2025-04-16T20:50:01 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.2082 | unknown | 0.05592 | null | null | null | null | null | CO_4436100196426754078860317 | 4436100196426754078860317314354955802979322730010000580225701608696387051400706309182011703145711956511484373579223886477961762753341286842678063366837355 | 4626767976601289510832985041148528169659672637019366137396344452805478952454278552176468918011467776148159493849723510981105299492722459223543025869646770 | [
[
10.00793727,
-0.02342842,
0.04893428
],
[
0.02388737,
9.99092449,
0.00174035
],
[
0.08272721,
0.01024348,
10.00389378
]
] | [
[
7.55878793,
2.40442904,
7.51756819
],
[
2.60228896,
7.55187889,
7.5561361
],
[
7.59736341,
7.47728697,
2.52748551
],
[
7.6061326,
7.54771213,
7.56100869
],
[
2.46686729,
7.52850558,
2.49811771
],
[
7.50532645,
2.44060566,
... | [
true,
true,
true
] | Al4Ga5In23O48 | Al4Ga5In23O48 | A48B23C5D4 | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.0625,
0.2875,
0.6
] | [
49,
49,
49,
13,
49,
49,
49,
31,
49,
49,
13,
49,
49,
49,
49,
31,
13,
49,
49,
49,
13,
31,
49,
49,
31,
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,
... | 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_1005694387273093241054998 | 10056943872730932410549987804780834905269305919058184078233905945386411882015220180082877488847671382765756476726566198753946582363519538048558757479569655 | 2025-04-16T18:38:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.5508 | unknown | 0.01852 | null | null | null | null | null | CO_8048309521640057962654727 | 8048309521640057962654727789619417258485985155257309175580605170188269310425611398210739867657415223270558861385952464388948274051483589572849513429305136 | 7763693989343570808541848918178977813279499403369570065888010239458088734043649748164745177673773598835219491525050984113999241829626049944491685606410904 | [
[
9.814238,
-0.018807,
-0.025103
],
[
0.018021,
8.420382,
-0.010006
],
[
0.025737,
0.010867,
9.063835
]
] | [
[
1.60954,
7.14926,
6.293277
],
[
6.520284,
7.121939,
6.276773
],
[
3.332021,
1.288893,
1.759973
],
[
8.242811,
1.261682,
1.751203
],
[
0.879495,
2.9215,
1.767911
],
[
5.790915,
2.907671,
1.73988
],
[
4.061254,
5... | [
true,
true,
true
] | Al30Ga2O48 | Al15GaO24 | A24B15C | [
"Al",
"Ga",
"O"
] | [
0.375,
0.025,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
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,
... | 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_4944340719684289555820148 | 4944340719684289555820148481375867893231176002871843127736089997850590212152481880752619721574322189104620530157936923750014715059342472061287252969254848 | 2025-04-16T18:44:42 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.8863 | unknown | 0.13388 | null | null | null | null | null | CO_4970347093866152962400967 | 4970347093866152962400967050488088690118247267696741523074512388549828852923437103585593082238428060593923591505114464317465221717288528307230038815421358 | 5678174310732227760261495408537989964348224003472577657233127315147543382668409306381625815481311661629569452267690884941413878970571871271763484837556481 | [
[
5.91665146,
-0.00275226,
0.24243793
],
[
-2.84648499,
5.17401989,
-0.28150922
],
[
-0.0641504,
-0.03528918,
14.64276125
]
] | [
[
-0.08591793,
3.47173282,
13.85168175
],
[
1.60351633,
2.63598467,
3.07463173
],
[
2.96885391,
0.17261399,
2.85448704
],
[
-1.22134284,
2.77742531,
2.18543445
],
[
2.88127295,
1.78643879,
0.22458325
],
[
3.03327563,
1.56878672,... | [
true,
true,
true
] | Al10Ga2In4O24 | Al5GaIn2O12 | A12B5C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.25,
0.05,
0.1,
0.6
] | [
13,
31,
13,
13,
49,
13,
49,
49,
13,
13,
13,
31,
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
] | 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_4960473640019975283883334 | 4960473640019975283883334138661724791756849614378962023147753492324707129808613487648183448999050725515560368118422019437515088136088697310841271637080228 | 2025-04-16T16:45:28 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.4613 | unknown | 0.0788 | null | null | null | null | null | CO_1029797691562551990909565 | 10297976915625519909095654673770152603986072319400132875553157604643595877556300085970576148774296384822421419293042022985418026528856935802417053460762115 | 5236381217257919342911137627065131351511215070343960004819249273993696363349071082355277847173208733576476179649636128264685248774970666015820550138462204 | [
[
5.37451799,
0.08106817,
0.00601871
],
[
-2.75707273,
4.61342896,
-0.01570118
],
[
-0.01701173,
0.03728696,
14.24033602
]
] | [
[
-0.00243952,
0.00547828,
2.03985637
],
[
-0.01071917,
0.02481585,
9.29355575
],
[
-0.0151037,
0.03164537,
12.2772802
],
[
-0.00581762,
0.01337595,
5.07332412
],
[
2.65617985,
1.61016234,
6.86684323
],
[
2.64709838,
1.62814665,... | [
true,
true,
true
] | Al2Ga2In8O18 | AlGaIn4O9 | A9B4CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.06666666666666667,
0.06666666666666667,
0.26666666666666666,
0.6
] | [
13,
31,
49,
49,
49,
49,
49,
49,
13,
49,
49,
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_4962909280207736076149353 | 4962909280207736076149353872826939026605366958487226447720334992170862780282534834543349884108627299165879706971662671679681135194618587180503056757413143 | 2025-04-16T21:30:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.6784 | unknown | 0.17616 | null | null | null | null | null | CO_9612301895270185488273695 | 961230189527018548827369569844830389604781845926844003450682053652850834453302601373284446970202704214503435443931284018531951290280945274024824677760885 | 264474244870288042680421292120652239849472035007720536930788930781502953310389524746258938499181356811023491718918309550882145298875201451907507841441310 | [
[
7.03775975,
0.13561477,
0.09793211
],
[
-3.26424216,
6.05834679,
-0.0456241
],
[
-0.14689795,
0.00274481,
23.80234396
]
] | [
[
0.54923236,
0.41836044,
6.27808534
],
[
-0.12508814,
-0.02129276,
17.68174326
],
[
4.83714371,
2.3867899,
5.96438544
],
[
5.30051875,
3.20708397,
18.11929336
],
[
3.53971932,
-0.0375376,
5.9181124
],
[
3.40885556,
0.05069199,
... | [
true,
true,
true
] | Al10In22O48 | Al5In11O24 | A24B11C5 | [
"Al",
"In",
"O"
] | [
0.125,
0.275,
0.6
] | [
13,
49,
13,
49,
13,
49,
49,
49,
49,
13,
13,
13,
49,
13,
13,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
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,
... | 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_4969512489845812751701519 | 4969512489845812751701519546610694003961191803120068175799012072398009805034980174641932849720458991278467369845393436121223818955133511474510196681784720 | 2025-04-16T17:18:49 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3303 | unknown | 0.07428 | null | null | null | null | null | CO_7025325604708522559630282 | 7025325604708522559630282721895124836245644318430579342703096739398937200247165541743430315883977867043294383822431203456990284962356077504286749152697247 | 9978324797026554647753882802437107227938378113844009531746915636339042233361663884670658476944695575030775580137335491952924326521548012518704190484128624 | [
[
5.09907448,
0.08767892,
0.17055025
],
[
-0.14954142,
8.81391775,
-0.04753202
],
[
0.01787521,
0.04722113,
9.65205465
]
] | [
[
1.39672015,
5.88089496,
-0.00008224
],
[
3.49650353,
2.99584137,
5.06258192
],
[
0.97141003,
1.51748444,
4.98410325
],
[
3.92102311,
7.4167292,
0.07821775
],
[
4.14911755,
1.51134797,
7.98918024
],
[
1.02320769,
7.64011459,
... | [
true,
true,
true
] | Al10In6O24 | Al5In3O12 | A12B5C3 | [
"Al",
"In",
"O"
] | [
0.25,
0.15,
0.6
] | [
13,
13,
13,
13,
13,
49,
49,
13,
49,
49,
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
] | 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_4969728593125161952372054 | 4969728593125161952372054109429454733322694424639043859610122560622144359328263705784959618062192747415095727301152686244931859086801486725635843991188665 | 2025-04-16T21:27:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.9837 | unknown | 0.032 | null | null | null | null | null | CO_1186202411544457754741325 | 11862024115444577547413257807044477439194177791636791558483082615213805954570744068584399413814465457106021529925833065511308552143399285664889349196298182 | 8101479221933909332740168808532269047250234427140702762711044157453778315564653489464668516580528096947831137279594244645076406913220842675765513752560859 | [
[
8.996843,
0.031204,
-0.022694
],
[
-0.033916,
8.998133,
0.00691
],
[
0.026542,
-0.003723,
8.997594
]
] | [
[
6.756214,
2.271543,
6.732488
],
[
2.240668,
6.755097,
6.747462
],
[
6.725995,
6.772295,
2.237119
],
[
6.739232,
6.770465,
6.73597
],
[
2.227497,
6.756712,
2.248614
],
[
6.742966,
2.273291,
2.233699
],
[
2.257689,
... | [
true,
true,
true
] | Al31GaO48 | Al31GaO48 | A48B31C | [
"Al",
"Ga",
"O"
] | [
0.3875,
0.0125,
0.6
] | [
13,
13,
13,
13,
13,
31,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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,
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_4959354522000159730990208 | 4959354522000159730990208862852102587772182644087657487501159147907489901188097483872613559630610077818689873506933576086451595644093223931696035716641348 | 2025-04-16T15:43:44 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.7189 | unknown | 0.08936 | null | null | null | null | null | CO_2832491154236537397637797 | 2832491154236537397637797397784358986854396683647245991827328466996477770898488089498093570871601092150823326940047699761800142082601170433932945125527947 | 11367112076092709422018100760395618694131440717302725312988750939445161456385057312457367406032732695360577179467389723698222266763084195036838342145101490 | [
[
5.0943835,
0.01312661,
-0.00330005
],
[
-2.55825421,
4.40435688,
0.00031729
],
[
0.00869558,
0.00343661,
13.67914922
]
] | [
[
0.00133286,
0.00052886,
1.91287126
],
[
0.00570001,
0.00211439,
8.8791827
],
[
0.00748592,
0.00269428,
11.64898037
],
[
0.00314091,
0.00117244,
4.83757139
],
[
2.54784258,
1.47855368,
6.46001475
],
[
2.55171719,
1.48030556,
... | [
true,
true,
true
] | Al7GaIn4O18 | Al7GaIn4O18 | A18B7C4D | [
"Al",
"Ga",
"In",
"O"
] | [
0.23333333333333334,
0.03333333333333333,
0.13333333333333333,
0.6
] | [
49,
13,
13,
31,
13,
49,
13,
13,
49,
13,
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_4959449467611849367297118 | 4959449467611849367297118643879930340151432017445462472102479337467062680085594558760963092399409514593352746956730335189326089847490655827356799844631600 | 2025-04-16T20:32:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.8359 | unknown | 0.08508 | null | null | null | null | null | CO_1542017997707701660535028 | 1542017997707701660535028445602744022985678305386838725600600776315511099599556820121122865516144013488687151269537714253484133709719341130621864168231684 | 2562880727878694631977738786949306053762390739629163924252838207258580129094850458509779937286797731260616457691775739113118529921558794654413097976959368 | [
[
5.73989361,
0.04678691,
-0.14789308
],
[
0.10061435,
9.63732229,
0.13478091
],
[
0.03229867,
0.04626687,
9.85415795
]
] | [
[
1.01041034,
6.47295783,
-0.0624156
],
[
4.84911844,
3.1992827,
4.73130352
],
[
1.91427971,
1.5750022,
4.85907691
],
[
3.89457029,
8.11203886,
-0.15461049
],
[
3.84291096,
1.76402109,
7.53368389
],
[
1.96028413,
8.11517613,
... | [
true,
true,
true
] | AlIn15O24 | AlIn15O24 | A24B15C | [
"Al",
"In",
"O"
] | [
0.025,
0.375,
0.6
] | [
49,
49,
49,
49,
49,
49,
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
] | 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_4968746540524971225655571 | 4968746540524971225655571363891125723817827074964502456702717773033311050202220647680236640689008575816213519487358531287881449603495132146067394196313734 | 2025-04-16T17:42:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.6725 | unknown | 0.11848 | null | null | null | null | null | CO_3786029419850417925993238 | 3786029419850417925993238578457006309960043441664883061321190972501473466863305801073542186735400616054591790051410860885261779384391494182551401508577914 | 6023283812254761481066942196091735695579710214808854240217170716332228716863854548369793094704292961827832966095704045665442973981925182473305838918762534 | [
[
6.49417435,
-0.01579044,
-0.00609696
],
[
-3.19061744,
5.55586111,
0.00973932
],
[
0.03590928,
-0.06084863,
24.34173312
]
] | [
[
-0.01896344,
-0.00593455,
6.19143219
],
[
0.26622628,
-0.15275582,
17.92923839
],
[
4.89421945,
2.73790131,
6.20807104
],
[
4.84362688,
2.64151328,
17.94692832
],
[
3.24738959,
-0.02922168,
6.18671907
],
[
3.47295219,
0.118225... | [
true,
true,
true
] | Al15Ga8In9O48 | Al15Ga8In9O48 | A48B15C9D8 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1875,
0.1,
0.1125,
0.6
] | [
13,
31,
31,
13,
31,
13,
49,
49,
13,
49,
31,
13,
49,
49,
31,
13,
13,
13,
49,
13,
13,
31,
13,
49,
13,
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,
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_4967215673873275256090421 | 496721567387327525609042105822040093552830961736256766209997081026242633706698434093592588714470727086728263411676124060454696446754529579872950487078114 | 2025-04-16T15:43:19 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.8714 | unknown | 0.06908 | null | null | null | null | null | CO_1074555291360616815515933 | 10745552913606168155159330997970921478679184252648893469074619251907854739918410478732846885592020635783295581266009436482246283877501319788368055925514705 | 8596240947372161405783408686384245339445743906496073173066077332405517858211893650981071423887318717010410781578908999892512407497506682387256126242109492 | [
[
5.92786024,
-0.01374834,
-0.01289922
],
[
-2.95921145,
5.13599023,
0.017731
],
[
0.07473259,
-0.05805822,
14.15157231
]
] | [
[
0.08506123,
-0.06979218,
12.60685648
],
[
-0.02101018,
0.00318588,
1.57012828
],
[
0.07313096,
3.36031124,
11.14092158
],
[
2.97055642,
1.68920402,
2.98108869
],
[
2.95938615,
-0.0183676,
-0.05889744
],
[
-1.47825976,
2.566804... | [
true,
true,
true
] | Al6Ga8In2O24 | Al3Ga4InO12 | A12B4C3D | [
"Al",
"Ga",
"In",
"O"
] | [
0.15,
0.2,
0.05,
0.6
] | [
31,
49,
31,
31,
31,
31,
13,
31,
13,
13,
13,
31,
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
] | 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_4975000456564362515886353 | 4975000456564362515886353999390709142793707392311912856999628103105593501768185163509930358816463978906547432441785590503349023438120242936813701208444054 | 2025-04-16T21:51:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.096 | unknown | 0.10456 | null | null | null | null | null | CO_1332021362828220828799130 | 13320213628282208287991303462436962428011415103871491519292180548928369091521411487593720812092691675489653882737005706233296081923892512348278597238166377 | 3874354460916647099855570869916112752956442449571699979428834676032955324974700530627000216200966130054387628361637092595087147965998919298316526816055896 | [
[
9.59953459,
0.10646804,
0.15037228
],
[
-0.11562213,
9.53336111,
-0.16503764
],
[
0.08864111,
-0.06867906,
9.57552175
]
] | [
[
7.16845698,
2.52138567,
7.30312138
],
[
2.24664125,
6.99797408,
7.29035001
],
[
7.178266,
7.29244687,
2.32984404
],
[
7.16609398,
7.23547342,
7.19111605
],
[
2.46974741,
7.0636769,
2.03728862
],
[
7.17176546,
2.46005409,
2... | [
true,
true,
true
] | Al17Ga3In12O48 | Al17Ga3In12O48 | A48B17C12D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2125,
0.0375,
0.15,
0.6
] | [
31,
49,
13,
13,
49,
13,
13,
49,
13,
13,
13,
49,
49,
49,
13,
13,
49,
49,
13,
13,
49,
13,
49,
13,
13,
13,
49,
31,
49,
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,
... | 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_1006785950928660799272387 | 10067859509286607992723875249775215307712849478885452795375938757519706059020734621866971979143096809261670444873213857364854277930806478248544135570226120 | 2025-04-16T20:17:40 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3714 | unknown | 0.01088 | null | null | null | null | null | CO_6210507082659167475161736 | 6210507082659167475161736499849397222444297135543492944877303712084013576483401277464715837972227370163343258967090241631862095244990418485786288059379940 | 13405576517125056076410599287738900799153081180941626369219935973195297432476199042789818045680923789985118744894798221098217975560111224625767554444471882 | [
[
6.69095241,
0.01025296,
0.00394169
],
[
-3.35435684,
5.78895743,
-0.00220102
],
[
-0.01501619,
0.00240373,
24.32598445
]
] | [
[
-0.00856805,
-0.00635047,
6.07959983
],
[
-0.01610966,
-0.00530774,
18.24270656
],
[
5.00514046,
2.89834617,
6.08256605
],
[
4.99763446,
2.89943326,
18.24561209
],
[
3.33689945,
-0.00122747,
6.08156196
],
[
3.32941404,
-0.0001... | [
true,
true,
true
] | Ga18In14O48 | Ga9In7O24 | A24B9C7 | [
"Ga",
"In",
"O"
] | [
0.225,
0.175,
0.6
] | [
49,
49,
31,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
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,
... | 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_1009123630001519408090084 | 10091236300015194080900841500579459892035886952919486164387314792629804340483444167728226762988162134834450997251214955537272943777065868225383329555081768 | 2025-04-16T18:23:00 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.2391 | unknown | 0.16092 | null | null | null | null | null | CO_4963756531481310011075568 | 496375653148131001107556811432003915338886548014393204997595442861533576191284663285878588707380287869631664953514934551764017600035092628411743810687335 | 83495670589400311053558614457525620301346763710538259162871465379369499370022171415246442532163507822590088545209339113158140849567872889416777824483222 | [
[
6.16195234,
0.15596967,
-0.06078073
],
[
-3.15698535,
5.77943175,
0.03826592
],
[
0.24195678,
0.36908251,
25.62806584
]
] | [
[
0.02826179,
-0.2220248,
6.01813489
],
[
0.05635792,
0.36751469,
20.0156867
],
[
4.51377528,
2.62319224,
6.04478327
],
[
4.66487502,
3.5829558,
19.73255797
],
[
3.00417537,
0.13225473,
5.8974378
],
[
2.93411173,
0.69439924,
... | [
true,
true,
true
] | Al13Ga8In11O48 | Al13Ga8In11O48 | A48B13C11D8 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1625,
0.1,
0.1375,
0.6
] | [
31,
13,
13,
49,
13,
31,
49,
31,
13,
31,
13,
13,
31,
31,
13,
49,
13,
49,
49,
49,
13,
49,
49,
49,
31,
13,
13,
13,
49,
49,
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,
... | 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_1009341095437315525478269 | 10093410954373155254782690252412499822396242347840474663272763814375693910486309321868713655461118252372447120054937028995165427999892222085918846320873866 | 2025-04-16T21:43:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9473 | unknown | 0.06944 | null | null | null | null | null | CO_1088266540788855720476751 | 10882665407888557204767512077378536970422567087137955919615553316161756140875915014366140458477936203338713387849933191449911332570308871196527354784948870 | 2325575424418694500932530339396559019668199901732296303200232956845319231503201363697796453591324644008923770278315705521072638518824480624351650581454416 | [
[
10.20726414,
-0.04019684,
-0.03617418
],
[
0.05656602,
8.69148657,
0.00882611
],
[
0.02130504,
0.00606644,
9.41570381
]
] | [
[
1.73535941,
7.38781934,
6.58894115
],
[
6.79191519,
7.32533066,
6.49792441
],
[
3.46115829,
1.3058199,
1.85626501
],
[
8.66332419,
1.31549115,
1.67549194
],
[
1.03749537,
3.03730504,
1.83804952
],
[
5.94463102,
2.93828953,
... | [
true,
true,
true
] | Al24In8O48 | Al3InO6 | A6B3C | [
"Al",
"In",
"O"
] | [
0.3,
0.1,
0.6
] | [
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
49,
13,
13,
13,
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,
... | 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_1009499966288198014314000 | 10094999662881980143140007020601805807195704813228654505996461514976301095388551026060964780383719777749196983963741764316985526742397729496616974136294612 | 2025-04-16T18:52:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3682 | unknown | 0.05984 | null | null | null | null | null | CO_9233529083337257448617615 | 9233529083337257448617615475798823433760325264402164353493268764716138185286210358937647982901498551889022589901202513867847873736578182233372391967724878 | 7637872271964168411091059756971228672597634013440446837956777571379861041368602924648936430959113164239339964469015998368736761906676963507745064263572731 | [
[
10.19759221,
0.01885888,
0.01670469
],
[
0.04366094,
8.82404118,
-0.0463538
],
[
0.0492594,
0.00193834,
9.33896459
]
] | [
[
1.66482951,
7.51887716,
6.44049967
],
[
6.85275235,
7.50464978,
6.44230187
],
[
3.50923434,
1.28219805,
1.64437559
],
[
8.51187084,
1.34512942,
1.84450462
],
[
0.79997949,
3.04540665,
1.74500589
],
[
6.17957642,
3.19525186,
... | [
true,
true,
true
] | Al12Ga16In4O48 | Al3Ga4InO12 | A12B4C3D | [
"Al",
"Ga",
"In",
"O"
] | [
0.15,
0.2,
0.05,
0.6
] | [
31,
31,
49,
13,
31,
31,
31,
31,
13,
31,
49,
31,
31,
13,
49,
31,
31,
31,
31,
13,
49,
13,
31,
13,
13,
31,
13,
13,
13,
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,
... | 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_1009550936917637329265946 | 10095509369176373292659468634378042168911763179313594400714177958635287598287945557366673927832647324180489415386929129626751149761013585330939950085614636 | 2025-04-16T18:40:35 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.0984 | unknown | 0.02692 | null | null | null | null | null | CO_1057463477929170512258672 | 10574634779291705122586723496155527104240410529303298337262652834633942139180077112043236810971909362404850245617768069864623565491317826872003985564052132 | 1061760523267631927879477490499170809807189243196487273119763969111162781007983500269260662161820471574517112087282425460914437377700274159682494898370004 | [
[
6.74388074,
-0.00185318,
0.00803288
],
[
-3.36356133,
5.83739907,
-0.0057102
],
[
-0.02908391,
0.00748849,
24.46787569
]
] | [
[
-0.0300419,
0.00230152,
6.16136988
],
[
-0.03451181,
0.00804008,
18.21132837
],
[
5.0336438,
2.91640382,
6.16655883
],
[
5.0258704,
2.92780231,
18.21622375
],
[
3.34325742,
0.00030689,
6.1907185
],
[
3.31902001,
-0.00145151,
... | [
true,
true,
true
] | Ga16In16O48 | GaInO3 | A3BC | [
"Ga",
"In",
"O"
] | [
0.2,
0.2,
0.6
] | [
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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,
... | 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_1009627263299055402231968 | 10096272632990554022319682736544524577115474875169519277097238270846111029069277706684777339738186684985652448405015996808900040974663085627524253876527154 | 2025-04-16T15:44:09 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3395 | unknown | 0.1626 | null | null | null | null | null | CO_8339746057945063465917842 | 8339746057945063465917842580412580053109690401369630039186963942992509950056579182752384092938178044033126703519004507360434165126543986660527476046285819 | 9809400191133340710883956195006799604968510813376405335912829161642758970529387022694258800790179561049484147112963721731238875890718035187263638743157895 | [
[
6.66545525,
0.00158648,
0.07263616
],
[
-3.37373832,
5.65791946,
-0.14254975
],
[
0.04518413,
-0.00873103,
24.26659457
]
] | [
[
-0.17242506,
0.12344298,
6.28098657
],
[
-0.14153126,
-0.13572114,
18.07511676
],
[
4.87619273,
2.62153794,
6.43784962
],
[
5.27998803,
2.95889885,
18.54167149
],
[
3.2729098,
-0.24742635,
6.24936125
],
[
3.26706273,
0.2581611... | [
true,
true,
true
] | Al17Ga4In11O48 | Al17Ga4In11O48 | A48B17C11D4 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2125,
0.05,
0.1375,
0.6
] | [
13,
49,
13,
31,
49,
13,
31,
13,
13,
13,
13,
49,
13,
49,
31,
31,
49,
49,
13,
13,
49,
49,
49,
13,
13,
49,
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,
... | 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_1008215592473543590308233 | 10082155924735435903082330007879718629420392436161911581179882272359987864079119710284814934263480078775224999610879360860752073075558464135096517216482033 | 2025-04-16T16:33:01 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3213 | unknown | 0.062 | null | null | null | null | null | CO_1155972185560114449950268 | 11559721855601144499502683671083097149078798608875720525801522118397232359401149384603176100763197007535150964351170337809723359249684458188361370728888343 | 7643213392473984222487483806948389019256571293998855715701124353678747917393273284649926997364020498818044811129389104502547034445217683748454080606941121 | [
[
9.87084632,
0.01058162,
0.00129534
],
[
-0.00166415,
9.85673426,
-0.04376144
],
[
0.05568228,
-0.01645369,
9.82140818
]
] | [
[
7.43071902,
2.49673236,
7.36614996
],
[
2.57663097,
7.44790715,
7.31332689
],
[
7.41371019,
7.3984189,
2.41476086
],
[
7.40710377,
7.35476518,
7.31936791
],
[
2.46689862,
7.50307149,
2.45402162
],
[
7.42025494,
2.45657969,
... | [
true,
true,
true
] | Al3Ga12In17O48 | Al3Ga12In17O48 | A48B17C12D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0375,
0.15,
0.2125,
0.6
] | [
31,
49,
31,
49,
13,
49,
49,
31,
49,
13,
31,
31,
49,
49,
31,
31,
49,
49,
49,
31,
31,
49,
31,
49,
31,
49,
13,
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,
... | 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_1008257510071763729611181 | 10082575100717637296111816789312872010133166520712018162712052099898315095755112160496776522014938229530176721163434901598519359396419250985447563206868436 | 2025-04-16T17:10:51 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.929 | unknown | 0.10868 | null | null | null | null | null | CO_1062039928988206585588960 | 10620399289882065855889602926148729854347333814037576771727717732560507615511389013860819571371976007383039385116154120371846850625142604009263788636531639 | 7905832769827392214390671151753070331190766568608183077952780498101721841239413671152683870597131483533597112111981565815857472426563193805404304083064185 | [
[
11.21029436,
0.0429773,
0.01705268
],
[
0.01508188,
9.55409749,
0.00033321
],
[
-0.08871717,
0.05969864,
9.64676641
]
] | [
[
1.57065397,
8.24104166,
6.40044471
],
[
7.31957407,
8.32627793,
6.4009696
],
[
4.00397916,
1.41293394,
1.45635419
],
[
9.4835925,
1.40389283,
1.63803003
],
[
1.11581381,
3.49389613,
1.51958337
],
[
6.69240396,
3.50343726,
... | [
true,
true,
true
] | Al3Ga4In25O48 | Al3Ga4In25O48 | A48B25C4D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0375,
0.05,
0.3125,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
31,
49,
49,
31,
49,
49,
13,
49,
49,
49,
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,
... | 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_1007393740718795754459802 | 10073937407187957544598021095844595815860726486506760950199918238406400302677723602388655402064432866605665040008065999232806496835098134307094152639491369 | 2025-04-16T17:52:39 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.7554 | unknown | 0.05528 | null | null | null | null | null | CO_2882665558163590622106474 | 2882665558163590622106474916693357959686159092052091414783826376137521586745452363926546723206203807900874113421232216884728831320473261478414737407566271 | 1359566151819381994289887452572080261820696382930218213817479378753900087376925101635792705704738797840907132752329324168590836009974325842444315597596658 | [
[
10.10453035,
-0.04810332,
-0.05285541
],
[
0.10161644,
8.7422416,
-0.0465949
],
[
0.08307283,
0.05047792,
9.29109483
]
] | [
[
1.71449149,
7.5387646,
6.36890439
],
[
6.82537689,
7.37400401,
6.37567234
],
[
3.49534793,
1.32015966,
1.811216
],
[
8.48374823,
1.27189307,
1.73317944
],
[
0.91297394,
2.99618151,
1.79161057
],
[
5.9234467,
3.02802246,
1.... | [
true,
true,
true
] | Al16Ga13In3O48 | Al16Ga13In3O48 | A48B16C13D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2,
0.1625,
0.0375,
0.6
] | [
49,
31,
31,
13,
31,
13,
13,
13,
31,
13,
13,
13,
31,
49,
31,
31,
13,
13,
13,
31,
31,
13,
31,
49,
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,
... | 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"} |
End of preview. Expand
in Data Studio
Cite this dataset
Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. NMD-18. ColabFit, 2023. https://doi.org/10.60732/e4af85f8
Cite this dataset
Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. NMD-18. ColabFit, 2023. https://doi.org/10.60732/e4af85f8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_of1clsgf4nab_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NMD-18
Description
3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of theory of (Alx-Gay-Inz)2O3 oxides, x+y+z=1. Contains all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed by using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting.
Dataset authors
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
Publication
https://doi.org/10.1038/s41524-019-0239-3
Original data link
https://qmml.org/datasets.html
License
CC0-1.0
Number of unique molecular configurations
3000
Number of atoms
185070
Elements included
Al, Ga, In, O
Properties included
formation energy, electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 12