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
| null | null | null |
{"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"}
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Cite this dataset
Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. NMD-18. ColabFit, 2023. https://doi.org/10.60732/e4af85f8
Cite this dataset
Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. NMD-18. ColabFit, 2023. https://doi.org/10.60732/e4af85f8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_of1clsgf4nab_0
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Dataset Name
NMD-18
Description
3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of theory of (Alx-Gay-Inz)2O3 oxides, x+y+z=1. Contains all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed by using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting.
Dataset authors
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
Publication
https://doi.org/10.1038/s41524-019-0239-3
Original data link
https://qmml.org/datasets.html
License
CC0-1.0
Number of unique molecular configurations
3000
Number of atoms
185070
Elements included
Al, Ga, In, O
Properties included
formation energy, electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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