property_id
string | property_hash
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timestamp[us] | dataset_id
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int32 | software
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string | energy
float64 | atomic_forces
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float64 | electronic_band_gap_type
string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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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
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| 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
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[
true,
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true
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Al11Ga12In9O48
|
Al11Ga12In9O48
|
A48B12C11D9
|
[
"Al",
"Ga",
"In",
"O"
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[
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| 4
| 3
|
[
1,
1,
1
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[
"sg-206"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
|
PO_1003155884400073959817365
|
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| 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
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[
true,
true,
true
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Al7Ga5O18
|
Al7Ga5O18
|
A18B7C5
|
[
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"O"
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[
0.23333333333333334,
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] | 30
| 3
| 3
|
[
1,
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1
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[
"sg-167"
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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
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Al24Ga3In5O48
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Al24Ga3In5O48
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A48B24C5D3
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[
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[
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9758
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unknown
| 0.04256
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Al11Ga13In8O48
|
Al11Ga13In8O48
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A48B13C11D8
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[
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[
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[
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1002221543930973951189342
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| 2025-04-16T17:42:42
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.2311
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unknown
| 0.09156
| null | null | null | null | null |
CO_7458717281682689929363321
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[
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Al15Ga6In11O48
|
Al15Ga6In11O48
|
A48B15C11D6
|
[
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[
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_1000358276081587264776242
|
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| 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
|
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[
8.091206,
6.061714,
8.187153
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] |
[
true,
true,
true
] |
Al17Ga15O48
|
Al17Ga15O48
|
A48B17C15
|
[
"Al",
"Ga",
"O"
] |
[
0.2125,
0.1875,
0.6
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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
|
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| 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
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5.50736337
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[
-1.47000991,
2.87470216,
5.50564875
]
] |
[
true,
true,
true
] |
Al9Ga3O18
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
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[
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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
|
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| 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
|
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[
6.92903039,
4.46786535,
8.4620126
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] |
[
true,
true,
true
] |
Al17Ga13In2O48
|
Al17Ga13In2O48
|
A48B17C13D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2125,
0.1625,
0.025,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-33"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1001102514119008243955380
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DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.3594
|
unknown
| 0.00324
| null | null | null | null | null |
CO_1361445210272275296158091
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true
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Al22Ga10O48
|
Al11Ga5O24
|
A24B11C5
|
[
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[
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| 3
| 3
|
[
1,
1,
1
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[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1001361397906272595658305
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| 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
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[
true,
true,
true
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Al5GaIn10O24
|
Al5GaIn10O24
|
A24B10C5D
|
[
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"In",
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[
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8
] | 40
| 4
| 3
|
[
1,
1,
1
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[
"sg-227"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1001511253694654642022669
|
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| 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
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[
true,
true,
true
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AlGaIn30O48
|
AlGaIn30O48
|
A48B30CD
|
[
"Al",
"Ga",
"In",
"O"
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[
0.0125,
0.0125,
0.375,
0.6
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8,
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8,
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8
] | 80
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_1001641247177206443516149
|
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| 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
|
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[
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[
true,
true,
true
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Al3In29O48
|
Al3In29O48
|
A48B29C3
|
[
"Al",
"In",
"O"
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[
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0.6
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8,
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8,
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8,
8,
8
] | 80
| 3
| 3
|
[
1,
1,
1
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[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_4933553559989534355156622
|
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| 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
|
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[
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] |
[
true,
true,
true
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Al4Ga8O18
|
Al2Ga4O9
|
A9B4C2
|
[
"Al",
"Ga",
"O"
] |
[
0.13333333333333333,
0.26666666666666666,
0.6
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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 |
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|
PO_4937526854514334301312748
|
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| 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
|
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8.81472595
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[
1.47911457,
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8.68512711
]
] |
[
true,
true,
true
] |
Al2Ga9In5O24
|
Al2Ga9In5O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.05,
0.225,
0.125,
0.6
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8,
8,
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8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
] |
[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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Al15Ga11In6O48
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A48B15C11D6
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PO_4932499454001923473225149
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DFT-PBE
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unknown
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CO_6906377102538386685562194
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Al17In15O48
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Ga29In3O48
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A48B29C3
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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DFT-PBE
| null |
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Al16Ga5In11O48
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Al16Ga5In11O48
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A48B16C11D5
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1004400725224242564173808
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| 2025-04-16T18:33:21
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.4769
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unknown
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CO_1143383096518028471591695
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],
[
1.44864847,
2.88249614,
5.47243637
]
] |
[
true,
true,
true
] |
Al9Ga3O18
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
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[
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31,
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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
|
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| 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
|
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|
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[
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2.87881365,
5.66089278
],
[
3.30598458,
2.91342598,
5.79498757
]
] |
[
true,
true,
true
] |
Al16Ga2In6O36
|
Al8GaIn3O18
|
A18B8C3D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.26666666666666666,
0.03333333333333333,
0.1,
0.6
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8,
8,
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8,
8,
8,
8,
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
|
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| 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
|
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|
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|
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[
0.00205554,
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10.2637181
]
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[
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6.71065526
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1.11382147,
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[
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[
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[
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[
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[
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[
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3.53427137,
6.33957564
],
[
9.12839357,
6.71503728,
9.07976099
]
] |
[
true,
true,
true
] |
GaIn31O48
|
GaIn31O48
|
A48B31C
|
[
"Ga",
"In",
"O"
] |
[
0.0125,
0.3875,
0.6
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[
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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
|
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|
[
[
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[
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4.51190124,
0.00377117
],
[
-0.01188101,
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13.95239947
]
] |
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[
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true,
true
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Ga9In3O18
|
Ga3InO6
|
A6B3C
|
[
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[
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| 3
|
[
1,
1,
1
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[
"sg-167"
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1006572062106199071742740
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DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2082
|
unknown
| 0.05592
| null | null | null | null | null |
CO_4436100196426754078860317
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true,
true,
true
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Al4Ga5In23O48
|
Al4Ga5In23O48
|
A48B23C5D4
|
[
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[
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| 3
|
[
1,
1,
1
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[
"sg-206"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1005694387273093241054998
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| 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
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[
true,
true,
true
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Al30Ga2O48
|
Al15GaO24
|
A24B15C
|
[
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[
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| 3
| 3
|
[
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1,
1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_4944340719684289555820148
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| 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
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[
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true
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Al10Ga2In4O24
|
Al5GaIn2O12
|
A12B5C2D
|
[
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| 4
| 3
|
[
1,
1,
1
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[
"sg-227"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_4960473640019975283883334
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| 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
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[
true,
true,
true
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Al2Ga2In8O18
|
AlGaIn4O9
|
A9B4CD
|
[
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"In",
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[
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] | 30
| 4
| 3
|
[
1,
1,
1
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[
"sg-167"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_4962909280207736076149353
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| 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
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[
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[
true,
true,
true
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Al10In22O48
|
Al5In11O24
|
A24B11C5
|
[
"Al",
"In",
"O"
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[
0.125,
0.275,
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] | 80
| 3
| 3
|
[
1,
1,
1
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[
"sg-194"
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_4969512489845812751701519
|
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| 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
|
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[
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[
true,
true,
true
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Al10In6O24
|
Al5In3O12
|
A12B5C3
|
[
"Al",
"In",
"O"
] |
[
0.25,
0.15,
0.6
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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
|
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| 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
|
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[
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[
true,
true,
true
] |
Al31GaO48
|
Al31GaO48
|
A48B31C
|
[
"Al",
"Ga",
"O"
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[
0.3875,
0.0125,
0.6
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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
|
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| 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
|
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[
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] |
[
true,
true,
true
] |
Al7GaIn4O18
|
Al7GaIn4O18
|
A18B7C4D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.23333333333333334,
0.03333333333333333,
0.13333333333333333,
0.6
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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
|
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| 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
|
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|
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[
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] |
[
true,
true,
true
] |
AlIn15O24
|
AlIn15O24
|
A24B15C
|
[
"Al",
"In",
"O"
] |
[
0.025,
0.375,
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Al15Ga8In9O48
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Al15Ga8In9O48
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A48B15C9D8
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
| 1
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 0.8714
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unknown
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CO_1074555291360616815515933
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Al6Ga8In2O24
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Al3Ga4InO12
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A12B4C3D
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PO_4975000456564362515886353
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| 2025-04-16T21:51:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 2.096
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unknown
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Al17Ga3In12O48
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Al17Ga3In12O48
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A48B17C12D3
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[
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DS_of1clsgf4nab_0
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DFT-PBE
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[] |
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unknown
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Ga18In14O48
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Ga9In7O24
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A24B9C7
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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DFT-PBE
| null |
[] |
[] | null | 1.2391
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unknown
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Al13Ga8In11O48
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Al13Ga8In11O48
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A48B13C11D8
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[
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DS_of1clsgf4nab_0
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DFT-PBE
| null |
[] |
[] | null | 2.3682
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unknown
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Al3Ga4InO12
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A12B4C3D
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[
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PO_1009550936917637329265946
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DS_of1clsgf4nab_0
| 1
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 1.0984
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unknown
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CO_1057463477929170512258672
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Ga16In16O48
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GaInO3
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A3BC
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1009627263299055402231968
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3395
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unknown
| 0.1626
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Al17Ga4In11O48
|
Al17Ga4In11O48
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A48B17C11D4
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[
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[
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1008215592473543590308233
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3213
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unknown
| 0.062
| null | null | null | null | null |
CO_1155972185560114449950268
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Al3Ga12In17O48
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Al3Ga12In17O48
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A48B17C12D3
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[
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DS_of1clsgf4nab_0
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DFT-PBE
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[] |
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unknown
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Al3Ga4In25O48
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Al3Ga4In25O48
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A48B25C4D3
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[
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DS_of1clsgf4nab_0
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 2.7554
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unknown
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Al16Ga13In3O48
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Al16Ga13In3O48
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A48B16C13D3
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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FHI-aims
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DFT-PBE
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[] |
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unknown
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Al8Ga16In8O48
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AlGa2InO6
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A6B2CD
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_4983783602083334110411220
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| 2025-04-16T15:43:39
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DS_of1clsgf4nab_0
| 1
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FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.8912
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unknown
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CO_5299198933599320900302156
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Al30Ga2O48
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Al15GaO24
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A24B15C
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[
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[
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| 3
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_4981884217003137597449870
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DS_of1clsgf4nab_0
| 1
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 4.2124
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unknown
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CO_6215648326062413876775891
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[
1.45708299,
2.76099887,
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] |
[
true,
true,
true
] |
Al8Ga4O18
|
Al4Ga2O9
|
A9B4C2
|
[
"Al",
"Ga",
"O"
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[
0.26666666666666666,
0.13333333333333333,
0.6
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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 |
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|
PO_4977880276307419594341526
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| 2025-04-16T17:41:42
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.006
|
unknown
| 0.07308
| null | null | null | null | null |
CO_1120283934286822993565297
|
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[
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[
true,
true,
true
] |
Al22Ga5In5O48
|
Al22Ga5In5O48
|
A48B22C5D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.275,
0.0625,
0.0625,
0.6
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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 |
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|
PO_4977143852192479464144067
|
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| 2025-04-16T21:29:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.3453
|
unknown
| 0.14548
| null | null | null | null | null |
CO_7161477654642035856468312
|
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|
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[
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] |
[
true,
true,
true
] |
Al29GaIn2O48
|
Al29GaIn2O48
|
A48B29C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.3625,
0.0125,
0.025,
0.6
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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 |
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|
PO_4977004842126335044649566
|
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| 2025-04-16T20:09:34
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.1911
|
unknown
| 0.02128
| null | null | null | null | null |
CO_3308860760723494708198010
|
3308860760723494708198010227018762491917066214036663251359704713222870618956476686094351779976467611536223934795961764309311597021466562250136618757317775
|
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[
1.48301292,
2.83876813,
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] |
[
true,
true,
true
] |
Al8Ga4O18
|
Al4Ga2O9
|
A9B4C2
|
[
"Al",
"Ga",
"O"
] |
[
0.26666666666666666,
0.13333333333333333,
0.6
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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_4977398020482736681916473
|
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| 2025-04-16T22:04:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9344
|
unknown
| 0.08576
| null | null | null | null | null |
CO_1029191578612662335657771
|
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5.64285295
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[
1.55945629,
2.97714917,
5.64983434
]
] |
[
true,
true,
true
] |
Al2Ga6In4O18
|
AlGa3In2O9
|
A9B3C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.06666666666666667,
0.2,
0.13333333333333333,
0.6
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31,
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49,
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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_4988031297453382359623288
|
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| 2025-04-16T22:03:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.7543
|
unknown
| 0.04536
| null | null | null | null | null |
CO_1084091991705989541620138
|
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|
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0.02451696,
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9.25554511
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[
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[
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[
6.74338636,
4.25630011,
8.35293253
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] |
[
true,
true,
true
] |
Al16Ga14In2O48
|
Al8Ga7InO24
|
A24B8C7D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2,
0.175,
0.025,
0.6
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
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_4995966409745390772275993
|
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| 2025-04-16T17:43:28
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.9374
|
unknown
| 0.16924
| null | null | null | null | null |
CO_1015548919983512897411725
|
1015548919983512897411725474229758835979495419360518321122225947770271513821291376233986839134849197574605921784426572855311952201318336848196333872935852
|
5132377074603373210797292816406532535172215945286629996197501382137097491211197826129793530069255809734497630082202772785079245246643552935790666395298646
|
[
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2.98263202,
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[
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14.68725291
]
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[
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[
10.23901465,
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[
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[
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],
[
7.79577539,
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5.68006211
]
] |
[
true,
true,
true
] |
Al10GaIn5O24
|
Al10GaIn5O24
|
A24B10C5D
|
[
"Al",
"Ga",
"In",
"O"
] |
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DS_of1clsgf4nab_0
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[
true,
true,
true
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Ga7In25O48
|
Ga7In25O48
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A48B25C7
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[
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[
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_1011725518579648648069705
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DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0953
|
unknown
| 0.0936
| null | null | null | null | null |
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[
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Al12Ga14In6O48
|
Al6Ga7In3O24
|
A24B7C6D3
|
[
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[
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| 3
|
[
1,
1,
1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1012196817322866644192406
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| 2025-04-16T16:56:18
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9672
|
unknown
| 0.08452
| null | null | null | null | null |
CO_5969491223802070882984251
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[
true,
true,
true
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AlGa16In15O48
|
AlGa16In15O48
|
A48B16C15D
|
[
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"O"
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[
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| 4
| 3
|
[
1,
1,
1
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[
"sg-12"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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|
PO_1012159253412893632420697
|
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| 2025-04-16T18:08:36
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 4.0881
|
unknown
| 0.04268
| null | null | null | null | null |
CO_8895848286095229222420398
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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AlGa14In17O48
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A48B17C14D
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[
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PO_1012581324761769495434111
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DS_of1clsgf4nab_0
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DFT-PBE
| null |
[] |
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unknown
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[
1.85350781,
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[
true,
true,
true
] |
Al8Ga2In22O48
|
Al4GaIn11O24
|
A24B11C4D
|
[
"Al",
"Ga",
"In",
"O"
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[
0.1,
0.025,
0.275,
0.6
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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 |
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|
PO_1010029250805057593859242
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| 2025-04-16T17:08:55
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.9637
|
unknown
| 0.0978
| null | null | null | null | null |
CO_3469436069810585679442610
|
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[
0.00483401,
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1.17883974
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] |
[
true,
true,
true
] |
Al3InO6
|
Al3InO6
|
A6B3C
|
[
"Al",
"In",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
13,
49,
13,
13,
8,
8,
8,
8,
8,
8
] | 10
| 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_1010720455104716135018275
|
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| 2025-04-16T18:56:45
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.1854
|
unknown
| 0.18048
| null | null | null | null | null |
CO_1270149783875126331838853
|
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[
11.12823527,
1.49004607,
8.59250962
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] |
[
true,
true,
true
] |
Al9Ga2In5O24
|
Al9Ga2In5O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.225,
0.05,
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0.6
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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_1010964873356333536498458
|
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| 2025-04-16T16:07:32
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.3353
|
unknown
| 0.07132
| null | null | null | null | null |
CO_2694647653952924015486634
|
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3.64270184
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[
1.78222163,
4.41386896,
8.12711501
]
] |
[
true,
true,
true
] |
Al14In2O24
|
Al7InO12
|
A12B7C
|
[
"Al",
"In",
"O"
] |
[
0.35,
0.05,
0.6
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[
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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 |
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|
PO_1011112212343910567621779
|
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| 2025-04-16T16:07:32
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6363
|
unknown
| 0.09788
| null | null | null | null | null |
CO_8913401034415301300069191
|
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[
1.67361815,
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21.27781009
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] |
[
true,
true,
true
] |
Al12Ga8In12O48
|
Al3Ga2In3O12
|
A12B3C3D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.1,
0.15,
0.6
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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_1011254969531245971999667
|
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| 2025-04-16T17:20:39
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.0661
|
unknown
| 0.102
| null | null | null | null | null |
CO_6609242653270243429272783
|
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5.68769521
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[
1.55044344,
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5.69515293
]
] |
[
true,
true,
true
] |
Al4Ga3In5O18
|
Al4Ga3In5O18
|
A18B5C4D3
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.13333333333333333,
0.1,
0.16666666666666666,
0.6
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[
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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 |
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|
PO_1011376668833654839548049
|
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| 2025-04-16T19:03:57
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.5564
|
unknown
| 0.0564
| null | null | null | null | null |
CO_5895554171065018646162398
|
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-0.01026499,
0.02230865,
13.45963344
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[
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10.12155201
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[
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1.06604124
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[
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4.25408334,
5.55313773
],
[
1.54057645,
2.85146684,
5.55693197
]
] |
[
true,
true,
true
] |
Al8Ga2In2O18
|
Al4GaInO9
|
A9B4CD
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.26666666666666666,
0.06666666666666667,
0.06666666666666667,
0.6
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[
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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_1011413638093673333732428
|
10114136380936733337324288347297291812590302842201006158359055344097221261085631677416100103256117026776935549465216617199085652311964288789096725383890462
| 2025-04-16T18:09:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.8925
|
unknown
| 0.08228
| null | null | null | null | null |
CO_8779492981827548875660266
|
877949298182754887566026645654726377966260997258128116741230064261650557829929665199698649684049681499481480149591262339569729058721246225857137563297612
|
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13.83615189
]
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[
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[
9.72441595,
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10.47418756
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[
5.00066144,
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[
4.66093588,
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[
4.09288771,
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[
5.56727688,
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12.73413707
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[
9.0110416,
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[
10.52084392,
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12.77193575
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[
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1.06336292
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[
12.83941865,
1.88473861,
12.77892596
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[
3.77734217,
0.44902729,
8.12282294
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[
5.88287783,
0.45352361,
5.71708312
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[
8.15079777,
1.76990956,
5.66795416
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[
11.38210237,
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[
8.83390703,
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0.82643345,
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[
6.28553346,
1.95143819,
8.05613898
],
[
3.37624879,
1.95771949,
5.79015268
]
] |
[
true,
true,
true
] |
Al15GaO24
|
Al15GaO24
|
A24B15C
|
[
"Al",
"Ga",
"O"
] |
[
0.375,
0.025,
0.6
] |
[
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13,
13,
13,
13,
13,
13,
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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 |
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PO_1011447342500921048387767
|
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| 2025-04-16T16:06:22
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.7245
|
unknown
| 0.02016
| null | null | null | null | null |
CO_1263074800916740478219434
|
12630748009167404782194346719141432509164078002355536109758387353849903442392400791497597304040316555343884353085756669746646193304852147035764918449735123
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[
0.013902,
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[
2.557985,
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[
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[
0.154552,
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[
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2.391066,
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4.238403,
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[
0.802001,
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[
3.271519,
4.256382,
3.670961
],
[
1.777514,
4.304274,
8.298628
]
] |
[
true,
true,
true
] |
Al12Ga4O24
|
Al3GaO6
|
A6B3C
|
[
"Al",
"Ga",
"O"
] |
[
0.3,
0.1,
0.6
] |
[
13,
13,
13,
31,
13,
13,
13,
31,
31,
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13,
31,
13,
13,
13,
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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_4461728165823767211801317
|
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| 2025-04-16T18:32:26
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.1479
|
unknown
| 0.15176
| null | null | null | null | null |
CO_1340174728729607404509112
|
13401747287296074045091120438119693153259812792250123594424026908762221755613075439776988681426434821368317525886159806560188151745017566877766229331395095
|
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|
[
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0.08631443
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[
5.21061882,
2.98512915,
-0.03552146
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[
-0.2669416,
0.09027147,
14.5984581
]
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[
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12.08550666,
2.1224723,
3.21849052
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[
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1.97069203,
11.47654885
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[
5.33429792,
2.10125012,
1.83010676
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[
5.0137325,
1.98807534,
12.46997369
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[
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2.35283764,
2.58288134
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[
11.91037517,
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12.14503111
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[
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[
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[
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4.87861412
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[
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2.69528972,
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10.49870676,
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0.02494251
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3.59927298
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2.36859319,
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11.0196981
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12.12526456,
1.90097106,
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[
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[
10.34700936,
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11.16716068
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[
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3.55014493
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10.48149122
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[
4.33666272,
0.50163469,
1.18796667
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0.28033992,
13.4507508
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[
9.72706035,
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[
11.20543721,
0.66375954,
13.55380201
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[
7.15374379,
2.17328669,
1.19908668
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[
13.47210491,
1.86150593,
13.46325402
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[
3.90321599,
0.7189912,
8.34000309
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[
6.07155991,
0.68559765,
6.00020111
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[
8.33757984,
2.02789033,
6.13536905
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[
11.84360092,
2.00682343,
8.92594693
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[
9.0741802,
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8.8466103
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[
0.92126673,
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5.88504782
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[
6.4166256,
2.32454282,
8.31303863
],
[
3.77264841,
2.1848417,
6.19160289
]
] |
[
true,
true,
true
] |
Al9Ga2In5O24
|
Al9Ga2In5O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.225,
0.05,
0.125,
0.6
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[
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31,
13,
49,
13,
13,
49,
13,
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31,
13,
49,
13,
49,
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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_4445216075746679664513723
|
4445216075746679664513723867372048400173311909851900083371849989764959360113336013584581943818354167365054154696247505254644357574640321592597213196351655
| 2025-04-16T21:09:01
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.3232
|
unknown
| 0.09048
| null | null | null | null | null |
CO_8436289856455973981834129
|
8436289856455973981834129977040939919709750736625344363618556691930718815287725576365861465814374306776123854905740399726864500569107812542969025948802971
|
11594071554714773369715524411546781174243236814000409210311364728615125112359570522822860388549102737566215291229778107423973057583024501711549762205437659
|
[
[
5.18594745,
0.048257,
0.00094829
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[
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4.46650506,
-0.0038219
],
[
-0.0028431,
0.01028284,
14.02343209
]
] |
[
[
-0.00070674,
0.00145409,
2.13203566
],
[
-0.00162405,
0.00668885,
8.85897894
],
[
-0.00250026,
0.00835992,
11.82490317
],
[
-0.00034953,
0.00372869,
4.94310237
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[
2.57837237,
1.5261079,
6.48764606
],
[
2.57607901,
1.53086065,
13.59769064
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[
2.57837514,
1.52276547,
2.70385902
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[
2.57722227,
1.52791667,
9.70667525
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[
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3.00199236,
11.4620744
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[
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2.99735751,
4.44395076
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[
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2.99924419,
7.18754014
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[
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2.99385532,
0.37709628
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[
3.50807516,
0.0811811,
3.66037942
],
[
0.86370725,
1.43953996,
3.65912262
],
[
-1.82321662,
3.00259416,
3.65778649
],
[
1.66613575,
3.23676713,
10.60792045
],
[
-0.67397777,
1.41502186,
10.60849054
],
[
1.55276561,
-0.11440391,
10.61028564
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[
0.97767973,
1.70036255,
8.06966325
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[
3.52815969,
2.82608621,
8.06938328
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[
3.22757772,
0.0547607,
8.07157225
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[
1.89976581,
0.24246085,
1.33417402
],
[
1.80972269,
2.74923535,
1.33242123
],
[
4.02583891,
1.5740601,
1.33384809
],
[
-1.59007099,
3.14700382,
12.74336965
],
[
0.87439978,
4.28145206,
12.74292971
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[
0.62442473,
1.58015555,
12.74489204
],
[
-0.57875731,
1.60535702,
5.7826323
],
[
-0.95944263,
4.1711057,
5.78079832
],
[
1.45300937,
3.21831544,
5.78177567
]
] |
[
true,
true,
true
] |
Al6In6O18
|
AlInO3
|
A3BC
|
[
"Al",
"In",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
49,
49,
13,
13,
49,
49,
13,
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_4445039781569835611022760
|
4445039781569835611022760872737209817313374354344816434324166237394550786113783159069935055838646322363254901073688929762567844348348339990399749461565605
| 2025-04-16T20:40:01
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.246
|
unknown
| 0.04244
| null | null | null | null | null |
CO_9230526862017558806660360
|
9230526862017558806660360144012375589637753364098443269103297581952607072630177640493536258048827363381406078387300237256864013612016348614065137915686264
|
831826988895196658471793199383869398631448532764976008070240796752285562641060854097215581797831020358228654600976296677191218149096726487754803160501308
|
[
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0.036382
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[
0.041535,
9.336437,
-0.0056
],
[
-0.00729,
-0.017335,
9.891931
]
] |
[
[
1.095182,
6.158888,
0.014714
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[
4.300284,
3.168466,
4.994702
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[
1.608113,
1.421777,
5.01373
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[
3.79427,
7.889604,
0.008293
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[
3.859156,
1.365471,
7.711903
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[
1.692415,
7.946821,
2.757288
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[
4.282242,
6.088998,
2.886897
],
[
1.169577,
3.283879,
7.724024
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[
1.806866,
7.862631,
6.839069
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[
3.607351,
1.489182,
2.005597
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[
0.903451,
3.237678,
1.95867
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[
4.476771,
6.147745,
6.899867
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[
1.020772,
0.436584,
9.761095
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[
4.414244,
8.926581,
4.949524
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[
1.661855,
5.018395,
4.89135
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[
3.767269,
4.174377,
9.801941
],
[
4.577747,
6.092138,
8.784379
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[
0.792573,
3.169953,
3.822179
],
[
3.46127,
1.409622,
3.86032
],
[
1.931753,
7.882673,
8.718782
],
[
2.814167,
-0.043414,
6.187737
],
[
2.69907,
9.370391,
1.2842
],
[
5.319976,
4.735987,
1.327775
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[
0.029941,
4.597604,
6.286125
],
[
5.40316,
7.678781,
6.274299
],
[
-0.035458,
1.727704,
1.325642
],
[
2.657896,
2.992437,
1.362228
],
[
2.707126,
6.299269,
6.330861
],
[
0.297454,
7.858166,
1.063199
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[
5.006683,
1.462201,
6.133762
],
[
2.345316,
3.143663,
6.126971
],
[
2.971159,
6.371468,
1.341393
],
[
2.099555,
1.701577,
8.399273
],
[
3.566556,
7.694023,
3.734984
],
[
0.67089,
6.238403,
3.498308
],
[
4.811073,
2.902176,
8.467651
],
[
4.625855,
0.036289,
8.749218
],
[
0.631117,
9.29437,
3.959978
],
[
3.462066,
4.70064,
3.836995
],
[
1.959175,
4.593405,
8.815174
]
] |
[
true,
true,
true
] |
Ga8In8O24
|
GaInO3
|
A3BC
|
[
"Ga",
"In",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
49,
49,
49,
49,
31,
49,
31,
31,
31,
31,
31,
31,
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
] | 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_4450115537488459729494764
|
445011553748845972949476491989984110045915762260208809898566069462023064692877442305639705305372720235574012157789821544208149599090244535148298861750151
| 2025-04-16T20:04:30
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.8968
|
unknown
| 0.0864
| null | null | null | null | null |
CO_6560646098579695603364914
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[
true,
true,
true
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Al7Ga2In3O18
|
Al7Ga2In3O18
|
A18B7C3D2
|
[
"Al",
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"O"
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[
0.23333333333333334,
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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_4472816316566059512157557
|
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| 2025-04-16T21:29:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0572
|
unknown
| 0.04672
| null | null | null | null | null |
CO_1176526128576635220076791
|
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[
0.04916503,
3.17012217,
0.4559723
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] |
[
true,
true,
true
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Ga2In10O18
|
GaIn5O9
|
A9B5C
|
[
"Ga",
"In",
"O"
] |
[
0.06666666666666667,
0.3333333333333333,
0.6
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31,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49
] | 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_4470135882737670067601639
|
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| 2025-04-16T21:37:17
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.642
|
unknown
| 0.08156
| null | null | null | null | null |
CO_6718669164521414115082028
|
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[
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] |
[
true,
true,
true
] |
Al7Ga15In10O48
|
Al7Ga15In10O48
|
A48B15C10D7
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.0875,
0.1875,
0.125,
0.6
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[
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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_4448753078726677342845391
|
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| 2025-04-16T21:28:46
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 0.9183
|
unknown
| 0.01644
| null | null | null | null | null |
CO_6182023607080791588864082
|
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|
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[
true,
true,
true
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AlGaIn30O48
|
AlGaIn30O48
|
A48B30CD
|
[
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[
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| 4
| 3
|
[
1,
1,
1
] |
[
"sg-206"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1014357259326046950791075
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| 2025-04-16T16:22:12
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.3111
|
unknown
| 0.09304
| null | null | null | null | null |
CO_7170656720351417312244375
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[
true,
true,
true
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Al18Ga3In11O48
|
Al18Ga3In11O48
|
A48B18C11D3
|
[
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"O"
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[
0.225,
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| 4
| 3
|
[
1,
1,
1
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[
"sg-33"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1051456797072386098380667
|
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| 2025-04-16T18:26:51
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3776
|
unknown
| 0.13076
| null | null | null | null | null |
CO_1006409005911240938335573
|
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[
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[
true,
true,
true
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Al10GaIn5O24
|
Al10GaIn5O24
|
A24B10C5D
|
[
"Al",
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"In",
"O"
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[
0.25,
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8,
8,
8,
8,
8
] | 40
| 4
| 3
|
[
1,
1,
1
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[
"sg-227"
] | null |
data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1051480940575492869476049
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| 2025-04-16T18:45:26
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.3762
|
unknown
| 0.11588
| null | null | null | null | null |
CO_3358391782432071512221023
|
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[
true,
true,
true
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Al9Ga6In17O48
|
Al9Ga6In17O48
|
A48B17C9D6
|
[
"Al",
"Ga",
"In",
"O"
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[
0.1125,
0.075,
0.2125,
0.6
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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_1050405741945036846844848
|
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| 2025-04-16T15:42:56
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0097
|
unknown
| 0.14048
| null | null | null | null | null |
CO_1085041217472120622628975
|
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[
11.74647293,
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[
true,
true,
true
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Al7Ga2In7O24
|
Al7Ga2In7O24
|
A24B7C7D2
|
[
"Al",
"Ga",
"In",
"O"
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[
0.175,
0.05,
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0.6
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8,
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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_1014557906685929302055859
|
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| 2025-04-16T21:43:25
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.4819
|
unknown
| 0.02736
| null | null | null | null | null |
CO_3267317040453716035930503
|
3267317040453716035930503743779080591476905767516603391678892117751124636926634367637447304789040756145641641190539794716835873772484763399817816404498765
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5.56935258
],
[
1.56117882,
2.87171416,
5.569189
]
] |
[
true,
true,
true
] |
Al5Ga7O18
|
Al5Ga7O18
|
A18B7C5
|
[
"Al",
"Ga",
"O"
] |
[
0.16666666666666666,
0.23333333333333334,
0.6
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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_1014693901157654189963030
|
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| 2025-04-16T21:29:37
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.5745
|
unknown
| 0.06724
| null | null | null | null | null |
CO_7871072194805091982507947
|
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Al5Ga18In9O48
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Al5Ga18In9O48
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A48B18C9D5
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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FHI-aims
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DFT-PBE
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[] |
[] | null | 1.6208
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unknown
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CO_2198920211339442825419907
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Al11In5O24
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Al11In5O24
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A24B11C5
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| 2025-04-16T18:11:21
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DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0405
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unknown
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CO_4693810110514218487403072
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Al13Ga10In9O48
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Al13Ga10In9O48
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A48B13C10D9
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data/MD/0818/MD_8971123915224790780050818.json
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| 2025-04-16T16:49:30
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DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.7767
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unknown
| 0.0528
| null | null | null | null | null |
CO_2202059946646537599109073
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Ga18In6O36
|
Ga3InO6
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A6B3C
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[
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| 3
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_4524576551653792004329209
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| 2025-04-16T18:44:29
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.698
|
unknown
| 0.0966
| null | null | null | null | null |
CO_4505168243432706792040076
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true
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Al20Ga4In8O48
|
Al5GaIn2O12
|
A12B5C2D
|
[
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[
1,
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1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_4528232544003561560138993
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4528232544003561560138993860725819502077528280488134527898213229857723934915088832184295247510070873904876347385605281051162704640478409235016126878445200
| 2025-04-16T16:55:24
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.2206
|
unknown
| 0.01908
| null | null | null | null | null |
CO_5980612024543051257588299
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Ga13In19O48
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Ga13In19O48
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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DFT-PBE
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[] |
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unknown
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Al27Ga5O48
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Al27Ga5O48
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A48B27C5
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
| 1
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DFT-PBE
| null |
[] |
[] | null | 1.4273
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unknown
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Al5GaIn10O24
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AlGa7O12
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DS_of1clsgf4nab_0
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DFT-PBE
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Al9Ga9In14O48
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A48B14C9D9
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PO_4500492822024858825511552
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DS_of1clsgf4nab_0
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DFT-PBE
| null |
[] |
[] | null | 1.2575
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unknown
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CO_7340776550361083291512063
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Ga15In17O48
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Ga15In17O48
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A48B17C15
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[
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data/MD/0818/MD_8971123915224790780050818.json
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DS_of1clsgf4nab_0
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DFT-PBE
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[] |
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unknown
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Ga15In17O48
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Ga15In17O48
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A48B17C15
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[
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data/MD/0818/MD_8971123915224790780050818.json
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PO_4486045261549454761160074
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DS_of1clsgf4nab_0
| 1
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 1.3392
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unknown
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CO_2320720367569943251792304
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Al4Ga7In5O24
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Al4Ga7In5O24
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A24B7C5D4
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data/MD/0818/MD_8971123915224790780050818.json
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PO_4486757771643335504733691
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| 2025-04-16T18:11:19
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DS_of1clsgf4nab_0
| 1
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FHI-aims
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DFT-PBE
| null |
[] |
[] | null | 2.9294
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unknown
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true,
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true
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Al16Ga16O48
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AlGaO3
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A3BC
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[
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| 3
| 3
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[
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1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1052647114460877517536006
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| 2025-04-16T18:25:21
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.6209
|
unknown
| 0.06908
| null | null | null | null | null |
CO_4116628321207591908502885
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[
true,
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Al8Ga12In12O48
|
Al2Ga3In3O12
|
A12B3C3D2
|
[
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[
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| 4
| 3
|
[
1,
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1
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[
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data/MD/0818/MD_8971123915224790780050818.json
| null | null | null |
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PO_1052638114379297123663326
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| 2025-04-16T16:41:55
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.7613
|
unknown
| 0.03352
| null | null | null | null | null |
CO_4743428152360677597356940
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[
18.45985656,
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] |
[
true,
true,
true
] |
Al2Ga26In4O48
|
AlGa13In2O24
|
A24B13C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.025,
0.325,
0.05,
0.6
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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 |
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PO_1015736515760340505289248
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| 2025-04-16T16:23:19
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 1.0588
|
unknown
| 0.15104
| null | null | null | null | null |
CO_4290948641330150171633581
|
4290948641330150171633581512864561200260606059465464748065120433512114488070331934980819479182981858028517083828497490480770638555422206371173699092370120
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[
8.2958636,
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5.76041045
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] |
[
true,
true,
true
] |
Al6Ga5In5O24
|
Al6Ga5In5O24
|
A24B6C5D5
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.15,
0.125,
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0.6
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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 |
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|
PO_1015919055164978802137319
|
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| 2025-04-16T15:42:59
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 2.8037
|
unknown
| 0.05856
| null | null | null | null | null |
CO_4461511313981291488181026
|
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[
6.85960621,
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] |
[
true,
true,
true
] |
Al18Ga10In4O48
|
Al9Ga5In2O24
|
A24B9C5D2
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.225,
0.125,
0.05,
0.6
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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 |
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|
PO_1052875606439474347935215
|
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| 2025-04-16T16:09:44
|
DS_of1clsgf4nab_0
| 1
|
FHI-aims
|
DFT-PBE
| null |
[] |
[] | null | 3.006
|
unknown
| 0.07548
| null | null | null | null | null |
CO_5682294902473442177276637
|
568229490247344217727663785628227279495336647270622137286377091668238527897112110824797829832321229982795109402879247003235958110868928434259610946418072
|
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5.78528781
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[
1.41558679,
2.77985822,
5.79081594
]
] |
[
true,
true,
true
] |
Al6Ga4In2O18
|
Al3Ga2InO9
|
A9B3C2D
|
[
"Al",
"Ga",
"In",
"O"
] |
[
0.2,
0.13333333333333333,
0.06666666666666667,
0.6
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[
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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"}
|
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