property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_3280416056808198732014233 | 3280416056808198732014233466193842843229657126628650871946675151312799931656095720256067397026065334550653237504657364791529864614969410499902473401485460 | 2025-04-16T16:48:30 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.006 | unknown | 0.113 | null | null | null | null | null | CO_4900778538053648937260777 | 4900778538053648937260777674571361594034317541063935270169903499259011897515632549156819985524540508808414625588291634365705594485185639561048372313750532 | 8289304161088369350217455223935031674457383648102860187422795072300125194390926042563499090846092081245679056802753142850125757829654566485528147673196522 | [
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true
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PO_3276792924993832833775550 | 3276792924993832833775550887186920590765719484654990361654639381131145225072485761334885118423358220414356516768930658243477796673648127657735878186028912 | 2025-04-16T21:44:51 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.7998 | unknown | 0.08812 | null | null | null | null | null | CO_2474795284694195439126180 | 2474795284694195439126180529580668238651933958227686627102436207352092612555405609297034357019114940105990099668742436094838330744875505069442538048854447 | 10660230892029349675757277578956491414100262500864860697978661821903168910766512442484735395029789669503880055238223276753493228738037075558827349576060126 | [
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[
1.62731... | [
true,
true,
true
] | Al5Ga22In5O48 | Al5Ga22In5O48 | A48B22C5D5 | [
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... | 80 | 4 | 3 | [
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PO_3282857227917735578656697 | 3282857227917735578656697844684427524625075314274658435109385275929937511044579501433873527179753898175958001627340797294524524546317825834182073998288177 | 2025-04-16T16:32:07 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.1836 | unknown | 0.0794 | null | null | null | null | null | CO_9806365248750020394101568 | 98063652487500203941015684664734584868990737829958363250894826274095032245773047059233050394588090927047609639153257816889060157412360983590874884542128 | 10902910315063310496764599115117415442076321142016718982228638037911386767588913741992270644068333545909015345205198427004215414772608366807865454509869541 | [
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[
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... | [
true,
true,
true
] | Al9In23O48 | Al9In23O48 | A48B23C9 | [
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0.2875,
0.6
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... | 80 | 3 | 3 | [
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PO_3282059431553812912674471 | 3282059431553812912674471968235853377991722406126127962730353586422959585692431645460424690392415713247655313105526204739743754048472692359156062992605455 | 2025-04-16T21:43:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.5345 | unknown | 0.07848 | null | null | null | null | null | CO_9869057186241591971128495 | 986905718624159197112849549271264534926971787095364314047811896097350847439633529196266148796852010307880148128917330634545657133636117463238092045883789 | 3765882698694675845964232261203001272881502909907067544571937701462209515322180175824408130100161780715288137211417347079693295057109665977646255654923078 | [
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[
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true,
true,
true
] | Al15Ga11In6O48 | Al15Ga11In6O48 | A48B15C11D6 | [
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PO_3286643705761111674857080 | 3286643705761111674857080265746619279465961440148272888339290050784801360859917244979214110802757849705703481238224865625938299342209829856996450372667881 | 2025-04-16T17:41:23 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6214 | unknown | 0.0926 | null | null | null | null | null | CO_8930458258899753575780168 | 8930458258899753575780168158818968791831022794598686914372183863724356784576899405458106627323857732211847327187569567882406677665203799443325529027079077 | 12244515239634846424051073571598003225580722372391550849174510483246686046015087507108908998319805555416491239495808099688308328452537580609870526944691693 | [
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[
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... | [
true,
true,
true
] | Al14Ga18O48 | Al7Ga9O24 | A24B9C7 | [
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... | 80 | 3 | 3 | [
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[
2.49731144,
1.44289479,... | [
true,
true,
true
] | Al8Ga2In2O18 | Al4GaInO9 | A9B4CD | [
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[
3.35444224,
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true,
true,
true
] | Al7Ga8In17O48 | Al7Ga8In17O48 | A48B17C8D7 | [
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true,
true,
true
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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_3313453771548074209803202 | 3313453771548074209803202963532049896313868036137656200608638582976130114061224514897431951567714866618660460880463055314770879179882137650231427315876776 | 2025-04-16T20:49:43 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.7781 | unknown | 0.01868 | null | null | null | null | null | CO_8716494029368466964921474 | 8716494029368466964921474772160316304949739732203410595299085311778361765893178906343777021050157777336330541450145762214174056869163775899885140663489192 | 5154125853453198404780482531579370705262499134749485686310614527761040589952551138739963989246168274397519356542826343588083844246114500777528667057746686 | [
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[
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[
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[
-0.0... | [
true,
true,
true
] | Al12Ga12O36 | AlGaO3 | A3BC | [
"Al",
"Ga",
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0.2,
0.2,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 60 | 3 | 3 | [
1,
1,
1
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"sg-167"
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PO_3321144108344023991428649 | 332114410834402399142864921655641636185465935469459704499667642675893684365659641319257912821352624981034307865659151119355147866882678994704297488012206 | 2025-04-16T17:32:32 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3415 | unknown | 0.10108 | null | null | null | null | null | CO_1954941207866760947689980 | 1954941207866760947689980962839529070313660716353237505188043343210099082909707100529985905395881086638919415145588274817113894205966943960086818514008327 | 3913780980792355761611872492643051454563494336356413631521896459124646321869580743906854212504818775627561946033392008429961930349468806112403754654307187 | [
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[
0.10670303,
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25.21603243
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[
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[
3.0158089,
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5.92500028
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[
3.1979671,
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... | [
true,
true,
true
] | Al10Ga21InO48 | Al10Ga21InO48 | A48B21C10D | [
"Al",
"Ga",
"In",
"O"
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0.125,
0.2625,
0.0125,
0.6
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8,
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8,
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8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
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PO_3340246594792597099797163 | 3340246594792597099797163630999353498908866919972107958427652565823884417013839138438394856608753638400270148089425409463213561725108111226283369371429525 | 2025-04-16T17:10:24 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.1811 | unknown | 0.11012 | null | null | null | null | null | CO_1304156936021309323293329 | 13041569360213093232933290314834480232410891334505108450381597729825345817858502794337773148979378499624582101440382072594499559508906717218006050942149121 | 12620748231004305131596190161983220279653208348541154658406487249278101330199024600109177226839433130168396021916665686137868693792958015245231714530105370 | [
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[
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24.69472512
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[
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[
3.29264387,
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6.14603318
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[
3.15074376,
0.0026634,
... | [
true,
true,
true
] | Al5Ga18In9O48 | Al5Ga18In9O48 | A48B18C9D5 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0625,
0.225,
0.1125,
0.6
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8,
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... | 80 | 4 | 3 | [
1,
1,
1
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"sg-194"
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PO_3334059472330099824523498 | 3334059472330099824523498150429388058974195609196829165714476145291763165150169252114423584907111732583371717694339741115679374472644778850444867636174737 | 2025-04-16T16:00:34 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.4744 | unknown | 0.13064 | null | null | null | null | null | CO_8008431166452669734575963 | 8008431166452669734575963831743983414543005991825515683738514883367085610288763154621525321564344403870906748553467527126358231465936280429379892481584635 | 11149456712367169617546025194962880397853731275194707945329056034818299952774083655314938549985669722693369328428468161455304663674914857398255893296788640 | [
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[
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[
3.14659612,
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[
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[
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[
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4.70081696,
12.45520407
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[
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1.71720951,
... | [
true,
true,
true
] | Al2Ga14O24 | AlGa7O12 | A12B7C | [
"Al",
"Ga",
"O"
] | [
0.05,
0.35,
0.6
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31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"sg-227"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3347308951279505951967078 | 3347308951279505951967078405746141316059782882982148080877458883213838316396445402422266823155626490506790763984218749219938919881961784776756585169449378 | 2025-04-16T21:43:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.4751 | unknown | 0.12028 | null | null | null | null | null | CO_4281054481878589554842725 | 428105448187858955484272576799808166428719447928421447688349803599233358860882399482459052579920532950515570078153420026346786615042537910130824549471527 | 3427828319222881519601369975395304047848214666788575794607935247568034818791446372225271014836952579165581992307664324355223799797869802141615579333275411 | [
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[
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[
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[
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[
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12.65153519
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[
8.43982637,
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3.35854629
],
[
2.9481961,
-0.15120... | [
true,
true,
true
] | AlGa10In5O24 | AlGa10In5O24 | A24B10C5D | [
"Al",
"Ga",
"In",
"O"
] | [
0.025,
0.25,
0.125,
0.6
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49,
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31,
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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"} |
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[
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[
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[
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4.478698
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[
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4.496653
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[
12.24... | [
true,
true,
true
] | Al7Ga25O48 | Al7Ga25O48 | A48B25C7 | [
"Al",
"Ga",
"O"
] | [
0.0875,
0.3125,
0.6
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31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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[
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[
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[
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[
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[
0.89319793,
3.00481992,
1.78563022
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[
5.80892459,
2.9856581,
... | [
true,
true,
true
] | Al23Ga7In2O48 | Al23Ga7In2O48 | A48B23C7D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2875,
0.0875,
0.025,
0.6
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31,
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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"} |
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[
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[
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[
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7.60518917,
2.55818398
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[
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2.50096134,
2.... | [
true,
true,
true
] | Al2Ga2In28O48 | AlGaIn14O24 | A24B14CD | [
"Al",
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"In",
"O"
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1,
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[
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true,
true,
true
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[
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1... | [
true,
true,
true
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... | 80 | 4 | 3 | [
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[
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2.67057... | [
true,
true,
true
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[
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0.01247913,... | [
true,
true,
true
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[
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[
2.48127258,
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... | [
true,
true,
true
] | Al4Ga8O18 | Al2Ga4O9 | A9B4C2 | [
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0.6
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[
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[
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... | [
true,
true,
true
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0.6
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] | 40 | 2 | 3 | [
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[
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[
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2.... | [
true,
true,
true
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2.554821
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[
3.959333,
... | [
true,
true,
true
] | Al12Ga4O24 | Al3GaO6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.3,
0.1,
0.6
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13,
13,
13,
13,
13,
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31,
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31,
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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_3363879664243997840124384 | 3363879664243997840124384573871214778304369423454905752152419904379654088142823575280976387151984356026073778417274561979784301063810218863391655177269620 | 2025-04-16T18:16:41 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.8108 | unknown | 0.10532 | null | null | null | null | null | CO_1152059093327392153463085 | 11520590933273921534630852776523522478632974633423002510438181533902193271791130041764701701167182921479505630599059331460901251167466360415099101211186195 | 1627826483315453415121264215178409836373040822335854056369036703158333923027616339690660053319113042082162188461954175935926880043488074458549976521409837 | [
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0.00136228,
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[
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5.44938303,
0.02035677
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[
-0.0016865,
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24.2082403
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0.02676418,
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[
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[
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[
4.72955142,
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18.33996801
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[
3.19832146,
0.00277795,
5.94522499
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[
3.08309009,
-0.0217179... | [
true,
true,
true
] | Al17Ga10In5O48 | Al17Ga10In5O48 | A48B17C10D5 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2125,
0.125,
0.0625,
0.6
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13,
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49,
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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 | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3366235318168825519351808 | 3366235318168825519351808157617742278090727750696034446392009606748517162117806658482047255196012241255433691093309250194368462538204349083810325119490453 | 2025-04-16T16:56:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.2806 | unknown | 0.1038 | null | null | null | null | null | CO_9472521854674382277281932 | 9472521854674382277281932412943712991894585134577496610589211238118411325612395020350542411039969155462327976137110167392723936656804547957689356415094177 | 5634140186922244645834699795904477010175641843494477248027708676648858052637321233538206018506080508258725998600298915127215505369290622475354422156872302 | [
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[
0.14347642,
9.20669865,
0.06699833
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[
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1.40914538,
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[
7.32542025,
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[
3.95493757,
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[
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1.54555089
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[
1.13797429,
3.27739616,
1.73053554
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[
6.84207239,
3.35685513,
... | [
true,
true,
true
] | Al10In22O48 | Al5In11O24 | A24B11C5 | [
"Al",
"In",
"O"
] | [
0.125,
0.275,
0.6
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8,
8,
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... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-33"
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PO_3361883973721874851771945 | 3361883973721874851771945039813251759233559471697260446988452622194518223040604163012076779077646334889384655440969675131055839483581255803914296059720939 | 2025-04-16T17:41:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.2244 | unknown | 0.03952 | null | null | null | null | null | CO_1020855989519838341692305 | 10208559895198383416923053251852376080633426343431436126567801957814963797901762729189955187545400659178304384634673464026775102468466282077960770700364971 | 2643037828477594218067717872993465337605164884075366370966848465640663116275553449261831325484570985176973660751051056973128727844051990865637353220576931 | [
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[
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4.23954801,
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[
0.01399386,
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[
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[
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[
0.00482628,
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[
2.45423464,
1.41507736,
6.40301365
],
[
2.46143353,
1.4126202... | [
true,
true,
true
] | Al10GaInO18 | Al10GaInO18 | A18B10CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.3333333333333333,
0.03333333333333333,
0.03333333333333333,
0.6
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8,
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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_3369984252057063008664437 | 336998425205706300866443721812795173473255392667041348713143119399488622029232354016518170876962839212721660754831565189763025748818896232030113126763249 | 2025-04-16T20:50:01 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.7193 | unknown | 0.0292 | null | null | null | null | null | CO_9798372440008872032667987 | 9798372440008872032667987932079120892279092713339020194217149127308041695199988821567859578747082841895002867865717160524467676604771445867726659021800129 | 4396162609232214542193861899670089434472422925389460677903739537420092461364149057266855210501641560001841816429140212018841165999111381219775958804986767 | [
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[
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[
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[
5.875735,
3.003161,
1.770469
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[
4.150649,
... | [
true,
true,
true
] | Al10Ga22O48 | Al5Ga11O24 | A24B11C5 | [
"Al",
"Ga",
"O"
] | [
0.125,
0.275,
0.6
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31,
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31,
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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-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3384468759422120496849494 | 3384468759422120496849494825762567574522806678305060990120479743626838543914497521210927964404959960557450746850861526296084515747841127032782976393702145 | 2025-04-16T20:51:28 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.711 | unknown | 0.09056 | null | null | null | null | null | CO_9643106585264053888365137 | 9643106585264053888365137437041869451814388627615491318631820962773446423256000102542176133636680510075980332136261170132516085956781826961430897083651069 | 9936240132983113229117238722711031948459093760126234845593225716663962632486067785969832571210457431131512158378142933916493414861795183633702382424808538 | [
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10.09392746,
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[
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8.67681113,
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[
0.10729095,
0.10844478,
9.38293457
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] | [
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1.25983378,
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[
6.77637777,
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[
3.36291736,
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[
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[
0.94363114,
3.00795803,
1.83783595
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[
5.95073701,
3.01311393,
... | [
true,
true,
true
] | Al23Ga2In7O48 | Al23Ga2In7O48 | A48B23C7D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2875,
0.025,
0.0875,
0.6
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49,
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8,
8,
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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PO_3407690413986189631962056 | 3407690413986189631962056479884827534303248461061744314037005427024852225269934461175046104200660919612194242332970923354247778181784355399393964961574835 | 2025-04-16T20:58:52 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.2091 | unknown | 0.03924 | null | null | null | null | null | CO_1140617355505574339771491 | 11406173555055743397714912878808344161077259046950140112372610375052920144451804725298827202701583367204829979076391230714555996011036512471281453119582693 | 6118990220167188922753907199005187804942102104054628908728018270225197121823775950753788125885469883013556591434304339496261211730324382868258312206141799 | [
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[
0.05192375,
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0.00197948
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[
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1.64874255,
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[
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[
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[
0.87830473,
2.91244845,
1.74164693
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[
5.96190004,
2.9809997,
... | [
true,
true,
true
] | Al19Ga11In2O48 | Al19Ga11In2O48 | A48B19C11D2 | [
"Al",
"Ga",
"In",
"O"
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0.2375,
0.1375,
0.025,
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 | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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[
0.06769896,
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[
6.41693386,
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1... | [
true,
true,
true
] | Al14Ga6In12O48 | Al7Ga3In6O24 | A24B7C6D3 | [
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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,
... | 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"} |
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14.12126636
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] | [
[
0.09233535,
0.03391602,
1.86705643
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[
0.05238663,
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12.22095281
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[
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4.19567532,
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[
0.10991764,
1.70468548,
4.67710844
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[
1.57091633,
4.18681451,
4.74198783
],
[
1.54961108,
0.79754168,
... | [
true,
true,
true
] | Al14In2O24 | Al7InO12 | A12B7C | [
"Al",
"In",
"O"
] | [
0.35,
0.05,
0.6
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13,
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13,
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49,
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49,
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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-227"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3388917448374501438537506 | 3388917448374501438537506353080928697362648606589060736713557930038047099192504184333632609489269889780698441207353629741515186100132044532694522612641480 | 2025-04-16T15:42:59 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.827 | unknown | 0.10248 | null | null | null | null | null | CO_1700220381306201254653696 | 1700220381306201254653696390869209328367920767967453076475114172995136881447760796232195933067792263221235695620361326340516943435175674382480941804391262 | 4100580134826294607707783382973027911332396089968672971629132403274371946745697047335158694283339730221307646915625240395042911780323200076189605979746719 | [
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[
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6.15796868
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11.71691238,
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1.11505614
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[
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4.87844689
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[
10.2323631,
1.53239,
4.20467027
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[
1.52859635,
1.60446829,
... | [
true,
true,
true
] | Ga2In6O12 | GaIn3O6 | A6B3C | [
"Ga",
"In",
"O"
] | [
0.1,
0.3,
0.6
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31,
49,
49,
49,
31,
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49,
49,
8,
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8,
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8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
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PO_3396340037491522557307823 | 339634003749152255730782322474850780914939055846835884160660273541308853127907875292655143615851985819500935315252235768900543221972238744668314862175194 | 2025-04-16T16:10:20 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.4401 | unknown | 0.10932 | null | null | null | null | null | CO_1066758513480764868852102 | 10667585134807648688521029489272875271181487272319514795506643697628426625246372837825292431898823507622307198871609797835729560471313261286294818413587398 | 12280727620331947939495694137842702859384192190739459954426751519491413697736665423769530413719962268144844702245148291078906679094236956759903145434626385 | [
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[
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5.3114831,
0.05354837
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[
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[
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1.48760632
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11.14531771
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[
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1.79179904,
2.84892511
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[
3.01907103,
-0.08500359,
-0.030879
],
[
-1.56298649,
2.5744708... | [
true,
true,
true
] | Al5Ga6In5O24 | Al5Ga6In5O24 | A24B6C5D5 | [
"Al",
"Ga",
"In",
"O"
] | [
0.125,
0.15,
0.125,
0.6
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8,
8,
8,
8,
8,
8,
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8,
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8,
8,
8
] | 40 | 4 | 3 | [
1,
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1
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"sg-227"
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[
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[
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14.32888669
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[
4.30416472,
-0.01106475,
4.87737655
],
[
1.98922831,
-0.3483926... | [
true,
true,
true
] | Al12In4O24 | Al3InO6 | A6B3C | [
"Al",
"In",
"O"
] | [
0.3,
0.1,
0.6
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8,
8,
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8,
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8,
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8
] | 40 | 3 | 3 | [
1,
1,
1
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"sg-227"
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[
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[
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[
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[
3.36055762,
0.00609867,
6.34494555
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[
3.31818626,
0.02944689,
... | [
true,
true,
true
] | Al2Ga21In9O48 | Al2Ga21In9O48 | A48B21C9D2 | [
"Al",
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"In",
"O"
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0.025,
0.2625,
0.1125,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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1,
1,
1
] | [
"sg-194"
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PO_3427118280339838593315715 | 3427118280339838593315715749858105384884384710782015374071658436235423173574110420854058244168102654095771514698344319855464466516863329745314785905460459 | 2025-04-16T17:23:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.7338 | unknown | 0.05244 | null | null | null | null | null | CO_5004697801492647669945175 | 5004697801492647669945175196486756430361469803961828922526188045327404917659101888011124303486046835361272784421623750518075323676862397528245178573309392 | 5224160184131177610631185653818341227418807724295861692305952197235858481963454238710569733071726124674654407500612516153671655098492967593052814182685295 | [
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[
4.97057976,
2.81914929,
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[
0.0176982,
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13.87954488
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] | [
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[
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[
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[
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[
4.75020563,
-0.01008057,
4.92485325
],
[
1.57614767,
-0.0170406... | [
true,
true,
true
] | Al11Ga5O24 | Al11Ga5O24 | A24B11C5 | [
"Al",
"Ga",
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] | [
0.275,
0.125,
0.6
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31,
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8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
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"sg-227"
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PO_3431096815819027932682742 | 3431096815819027932682742185837251589244293907191478239096901773489141417918991835614131725658335188310862045371766616208530075324421367551393469119239801 | 2025-04-17T17:35:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.4253 | unknown | 0.01016 | null | null | null | null | null | CO_2681558229658647114198740 | 2681558229658647114198740387564976005746397976445284545386016137140060017563505112560034973352921150319666210799092265657421765656250669895348370004071056 | 10532369474980845596391711288500775674191780575236022972317252594743782496982805244611829311870756445452878554545416092166349040407773875855020848757811744 | [
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[
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[
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[
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[
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[
6.125126,
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[
1.559531,
1.512665,
1.821371
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[
3.320137,... | [
true,
true,
true
] | Al2Ga6O12 | AlGa3O6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.1,
0.3,
0.6
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31,
31,
31,
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31,
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13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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[
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[
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[
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[
3.29588851,
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6.1730577
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[
3.3154142,
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... | [
true,
true,
true
] | Al9Ga10In13O48 | Al9Ga10In13O48 | A48B13C10D9 | [
"Al",
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"In",
"O"
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0.1125,
0.125,
0.1625,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-194"
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[
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[
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[
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2.3238273,
7.06982478,
2.34335422
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[
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2.41243919,
... | [
true,
true,
true
] | Al14Ga13In5O48 | Al14Ga13In5O48 | A48B14C13D5 | [
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"In",
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0.175,
0.1625,
0.0625,
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1,
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PO_3446927665306486403124590 | 3446927665306486403124590058325683554512639325977142060935389789855467568777817004915806388896554884194056604913559642432930746600731501540452472512465801 | 2025-04-16T18:49:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.948 | unknown | 0.10116 | null | null | null | null | null | CO_4716826485869181192497728 | 4716826485869181192497728151529473178660350046007256454062539161230208644927616391884967229574626649542206815800309643531866839822306449574082138984911299 | 4543942885912898532921467008553118049350473478069895425202680756376921116135217489506921483840547962679103396339248031514681375237005871144004561505312306 | [
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9.28162005,
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[
0.04915058,
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[
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2.2... | [
true,
true,
true
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0.1,
0.6
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... | 80 | 3 | 3 | [
1,
1,
1
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"sg-206"
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[
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[
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... | [
true,
true,
true
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"In",
"O"
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0.0375,
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... | 80 | 4 | 3 | [
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[
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[
1.6602... | [
true,
true,
true
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"O"
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0.075,
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... | 80 | 4 | 3 | [
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1,
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PO_3426008136590971762989995 | 3426008136590971762989995980976688555455527782475624521745678601292614127240420144406171256568774193490591440953209076005269928141877150429704609440768451 | 2025-04-16T18:45:26 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.1948 | unknown | 0.07332 | null | null | null | null | null | CO_5021191836922662976949686 | 5021191836922662976949686727008905164414610472451948515245121330818028824300344923210378994455254173658882944269501026242750043264913898985049786759405993 | 13392395443590317796804289883066107772686382004909539650057297074918484236789263796509618424165082976831816022798101595783188200780916550257738904050483565 | [
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[
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[
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... | [
true,
true,
true
] | Al6Ga5In21O48 | Al6Ga5In21O48 | A48B21C6D5 | [
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"In",
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0.075,
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... | 80 | 4 | 3 | [
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1,
1
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PO_3467154421711877110087312 | 3467154421711877110087312763295267617333929872954065422961960098664720801480738560135710863817892905775549513313427203230243590876252390243368102264462084 | 2025-04-16T18:31:06 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.9019 | unknown | 0.03788 | null | null | null | null | null | CO_1221736458345145375120135 | 12217364583451453751201357270881328382133836951444271659755004435432800750283920770044508573678614503194316294885896493063785497153520875332567623841300555 | 5738276341387995490980940607655642308360663641721261493643772228599924720665401112729446881427532660670675707919173825648336122852612876591797496764262531 | [
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[
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6.82397141,
2.28087855
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[
6.87461565,
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... | [
true,
true,
true
] | Al22Ga10O48 | Al11Ga5O24 | A24B11C5 | [
"Al",
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0.125,
0.6
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... | 80 | 3 | 3 | [
1,
1,
1
] | [
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4.73182949,
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[
1.55164274,
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true,
true,
true
] | Al9Ga4In3O24 | Al9Ga4In3O24 | A24B9C4D3 | [
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0.1,
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8,
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8,
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8,
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8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
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[
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[
3.07223601,
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... | [
true,
true,
true
] | Al21GaIn10O48 | Al21GaIn10O48 | A48B21C10D | [
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[
0.05258127,
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9.38192258
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] | [
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2.26976833,
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[
2.42154424,
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[
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[
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[
2.35735486,
7.04739532,
2.26457633
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[
6.9507947,
2.25010453,
2... | [
true,
true,
true
] | Al15Ga11In6O48 | Al15Ga11In6O48 | A48B15C11D6 | [
"Al",
"Ga",
"In",
"O"
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0.1875,
0.1375,
0.075,
0.6
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49,
13,
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31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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11.15917891,
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9.45786162,
0.03360262
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[
-0.18241632,
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1.44738299,
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[
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[
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[
0.99938563,
3.24446312,
1.60563658
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[
6.69133507,
3.34413647,
... | [
true,
true,
true
] | Al6Ga3In23O48 | Al6Ga3In23O48 | A48B23C6D3 | [
"Al",
"Ga",
"In",
"O"
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0.075,
0.0375,
0.2875,
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"} |
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[
0.05216001,
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9.83820378
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[
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[
2.56738591,
7.51104419,
2.44689259
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[
7.36617189,
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... | [
true,
true,
true
] | Al4Ga10In18O48 | Al2Ga5In9O24 | A24B9C5D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.125,
0.225,
0.6
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8,
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8,
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8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3462111652597582183143776 | 3462111652597582183143776518071885907943660244809779681768068932186182155619063042624258884295820312510956865947740274042741388249247919269912715923612591 | 2025-04-16T17:57:27 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.1806 | unknown | 0.0512 | null | null | null | null | null | CO_8117353463187741139097916 | 8117353463187741139097916647398942474691704739570513267011643422914279481516542825199846331666370491610768525070189441887904285046789338493843391891600931 | 4438111821100401354308356691555188116428033857913263872283598779462525048047590747217858789864628308161684312382523347474944973805407769336021491336732679 | [
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[
0.027534,
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23.522921
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0.003273,
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[
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[
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[
3.105663,
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17.611823
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[
1.52248,... | [
true,
true,
true
] | Al20Ga12O48 | Al5Ga3O12 | A12B5C3 | [
"Al",
"Ga",
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0.25,
0.15,
0.6
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8,
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8,
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8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-194"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3485543300463076716302001 | 348554330046307671630200197860668157835033346550226752215819224596208252155855600496640088468694651248355683354643479524236507399077738298592610144377013 | 2025-04-16T21:51:00 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.069 | unknown | 0.05548 | null | null | null | null | null | CO_4798208681037826527767293 | 4798208681037826527767293695456308133262043741318420908673407249661118354686179308388513907039491072701119300491088675367692835633821047883760535413679869 | 2573269352735227941902071462565435741578758269153027860798856357951826476543805740077203714140183055534885644790762381573996487938685016723144569228605487 | [
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6.215599,
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[
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10.851885,
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1.191989
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[
10.867793,
3.068893,
1.214078
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[
23.676473,
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23.675146,
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1.610949
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[
0.08061,
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4.671093
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[
0.076737,
3.089715,
4.665388
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[
12.20... | [
true,
true,
true
] | Al10Ga16In6O48 | Al5Ga8In3O24 | A24B8C5D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.125,
0.2,
0.075,
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-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3482597412087806026013267 | 3482597412087806026013267182095322780251706294638228591967641303070020191438072929036078068719301238825241190794178688334477527062131986436259679925420211 | 2025-04-16T17:26:14 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9083 | unknown | 0.06444 | null | null | null | null | null | CO_9799422816044334362984905 | 9799422816044334362984905050676914130466723695837919217076193971352815792082088402355523214461410185100891341513823118739733102358440293983506651673812086 | 12090123074181716495441415753751965050574331861002788181478998624417442444783596195254001913091568104982669178147477083383143362104149501486565430652115512 | [
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2.86473739,
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[
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14.20908267
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] | [
[
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13.65824548
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[
6.68630215,
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[
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1.20935299,
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[
4.38164117,
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[
3.85585254,
0.06241221,
4.8331086
],
[
1.86183995,
-0.19789869,... | [
true,
true,
true
] | Al13GaIn2O24 | Al13GaIn2O24 | A24B13C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.325,
0.025,
0.05,
0.6
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49,
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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"} |
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[
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[
0.00767915,
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[
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[
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[
2.45051238,
1.41837848,
6.38289644
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[
2.45403827,
1.4185915,
... | [
true,
true,
true
] | Al10GaInO18 | Al10GaInO18 | A18B10CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.3333333333333333,
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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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[
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2.94184296,
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[
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[
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[
11.43376166,
2.81852583... | [
true,
true,
true
] | Al12In4O24 | Al3InO6 | A6B3C | [
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0.1,
0.6
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13,
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49,
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49,
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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-227"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3489300779167504048337176 | 3489300779167504048337176273893414671907593945969588391771452868502323328388414632339715782769152480781481831718878781711566224038848711678577146094699532 | 2025-04-17T17:35:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.4098 | unknown | 0.06008 | null | null | null | null | null | CO_6318139827476676506779431 | 6318139827476676506779431848746240173158810244401219423871602578715304269832934404513185784610144398166398510368994258199541807979281338997986312920282999 | 3551567462191861463071860212951853608292186718094727699123464218348264556198379156406356449385739281464949802408709679083131649479675235337151781675676208 | [
[
10.29010349,
0.56942241,
0.32699651
],
[
-2.81761222,
4.31530743,
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],
[
-0.45625294,
0.11545627,
14.177924
]
] | [
[
-0.08623466,
0.00320301,
2.18292291
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[
5.05889554,
0.28790836,
2.34643154
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[
-0.30564909,
0.05875627,
9.00330089
],
[
4.8394122,
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[
-0.40135929,
0.08287655,
11.97955704
],
[
4.74371768,
0.36763062,
... | [
true,
true,
true
] | Al12In12O36 | AlInO3 | A3BC | [
"Al",
"In",
"O"
] | [
0.2,
0.2,
0.6
] | [
13,
13,
49,
49,
13,
13,
49,
49,
13,
13,
49,
49,
13,
13,
49,
49,
13,
13,
49,
49,
13,
13,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 60 | 3 | 3 | [
1,
1,
1
] | [
"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3487842820358952771078389 | 348784282035895277107838945018019302933716378046872286705891364720981135297210811001828859092823747641957453888561514404001959566297702563540708580626270 | 2025-04-16T18:16:20 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.0806 | unknown | 0.049 | null | null | null | null | null | CO_1014436530635636207400528 | 10144365306356362074005281223909698252124425532425918847930022586637895601316964426632971345512751157607556323507935990109062735817257731219969092707060220 | 7148531193263237519133496829859619151256882007487736314006006892833544482270786548310130750131045932936122676724832717317367696165987768130142808079625674 | [
[
4.92383153,
0.02072777,
0.00254561
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[
-2.47971818,
4.25347387,
-0.00560752
],
[
-0.00775659,
0.01492107,
13.35343148
]
] | [
[
-0.0006398,
0.00208146,
1.85985472
],
[
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0.00943641,
8.55030369
],
[
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0.01275996,
11.29299447
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[
-0.0028489,
0.00541576,
4.74929965
],
[
2.45209243,
1.4386853,
6.4262539
],
[
2.4484873,
1.44633842,
... | [
true,
true,
true
] | Al9Ga2InO18 | Al9Ga2InO18 | A18B9C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.3,
0.06666666666666667,
0.03333333333333333,
0.6
] | [
49,
31,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3512641284368190653824053 | 3512641284368190653824053785563814860054983905740886777850966983908690208983935314135842280968784701075393428083772106686314276354099886221515926540987948 | 2025-04-17T18:26:41 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.0128 | unknown | 0.0572 | null | null | null | null | null | CO_1172846841173735926076366 | 11728468411737359260763665156108008500308342527605128867580781618388044698092653098820778467133244983553819998001488916920529343462330521074631824493542116 | 8285019907698574721929905421693994746606714566999451575870216846734824702392283216835976684131456523212871452524660940357211739566139824993105198563214133 | [
[
9.27491193,
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0.00528071
],
[
-0.03325411,
9.26270618,
-0.02157924
],
[
0.03059059,
0.05192159,
9.26773655
]
] | [
[
6.95758636,
2.30662496,
6.96572946
],
[
2.38846225,
6.99040471,
6.93778185
],
[
6.90120608,
6.96124532,
2.25793899
],
[
6.90635881,
7.02126495,
6.94493983
],
[
2.32085004,
6.94605631,
2.26003837
],
[
6.94154704,
2.32978273,
... | [
true,
true,
true
] | Al15Ga15In2O48 | Al15Ga15In2O48 | A48B15C15D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1875,
0.1875,
0.025,
0.6
] | [
31,
31,
31,
13,
31,
49,
13,
13,
31,
13,
31,
13,
31,
49,
31,
13,
13,
31,
13,
31,
13,
31,
31,
13,
31,
31,
13,
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13,
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31,
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,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3492811071804777021205566 | 3492811071804777021205566513221177778141755320293833003737318741478640832068669363116859755583503443749337802011302494008387307653761201188159940537246455 | 2025-04-16T18:01:59 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.2386 | unknown | 0.04824 | null | null | null | null | null | CO_1265593360606641000066081 | 12655933606066410000660810761040797099701588400472547155128146193261932138681951791478038585224142064996292100310854417584972481740266779472188524194952095 | 12438770611426433025326428014881246594218870462474981253510533956964768726225361717203181273403260137184086338545892520264973962377538021074364736994898399 | [
[
4.90235442,
0.02557028,
0.00507975
],
[
-2.47334156,
4.23287908,
-0.00956524
],
[
-0.01276814,
0.02170205,
13.32591168
]
] | [
[
-0.00214854,
0.00326775,
1.98274288
],
[
-0.00830181,
0.01367085,
8.53396654
],
[
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0.01879003,
11.4136925
],
[
-0.00472986,
0.0075932,
4.67479812
],
[
2.43735301,
1.43811593,
6.34367713
],
[
2.43131376,
1.44926967,... | [
true,
true,
true
] | Al10GaInO18 | Al10GaInO18 | A18B10CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.3333333333333333,
0.03333333333333333,
0.03333333333333333,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
49,
31,
13,
13,
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8,
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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_3495330802758370728517248 | 3495330802758370728517248555850597843949946867827144931033326175968985130134707695053087975465929137284490949334887070279521331443340701999015747694573170 | 2025-04-16T16:29:51 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.4244 | unknown | 0.10648 | null | null | null | null | null | CO_1135267867166190660246287 | 11352678671661906602462877611455427151820371567835748541261280675037996972935730963097457777519446563334579726694026192955011213043478245580984241401883931 | 2887020495229566940965821613878705873043952043106185931161801803379608769964422203118567671624890875809265754128994950854056652774642378304227656620185996 | [
[
6.316605,
0.016577,
0.581236
],
[
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5.571748,
0.121316
],
[
0.413709,
0.04294,
15.165465
]
] | [
[
1.208767,
0.50837,
13.185977
],
[
0.331388,
0.36814,
1.692687
],
[
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3.255643,
12.547945
],
[
3.397255,
1.922588,
3.578774
],
[
3.717717,
0.428615,
0.143898
],
[
-1.145398,
3.389699,
0.439382
],
[
1.960908... | [
true,
true,
true
] | Ga4In12O24 | GaIn3O6 | A6B3C | [
"Ga",
"In",
"O"
] | [
0.1,
0.3,
0.6
] | [
49,
49,
49,
49,
49,
31,
49,
49,
31,
49,
31,
49,
31,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"sg-227"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3497190930098169498918163 | 3497190930098169498918163612026702819863780492949841980139900505822317517576273374256038271346126285712611695127577973355333365760383615506872017102311027 | 2025-04-16T18:14:58 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.91 | unknown | 0.01664 | null | null | null | null | null | CO_2701472882862611002175155 | 2701472882862611002175155460027418595155911515854476115525618399968180350868188550289897841213836784193873879336396225987738739967832562933600272063654419 | 13010509248658714056727049195171848887473561093466375984965695308966119850475144594075623828679236648851351804953737790436642603188971853976949723624010234 | [
[
10.20677183,
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0.00705733
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[
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10.20616405,
0.03836118
],
[
-0.0247579,
0.0131556,
10.2172629
]
] | [
[
7.62568329,
2.55957737,
7.67483734
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[
2.51546738,
7.6407672,
7.66135363
],
[
7.6386328,
7.65756587,
2.58359435
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[
7.63611112,
7.6624427,
7.6940228
],
[
2.54975744,
7.63530429,
2.60957977
],
[
7.65575532,
2.5525102,
2.5... | [
true,
true,
true
] | Ga3In29O48 | Ga3In29O48 | A48B29C3 | [
"Ga",
"In",
"O"
] | [
0.0375,
0.3625,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
31,
49,
49,
49,
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,
... | 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_3505134314598492491701761 | 3505134314598492491701761423576500824232102572381213875406311151236713466400841976962582533978473174878706795370041513683239174212649610691077852542130565 | 2025-04-16T17:26:50 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.3244 | unknown | 0.02732 | null | null | null | null | null | CO_2894983954032175554772936 | 2894983954032175554772936280972280266823433525574720213288196063276549798878479906668734362575555285977682292271494504447591484022067356477664495448307391 | 6420859802142074901472474500703140996282045504432384390775710379597065496236792074748012605610445004626588458772697410179645887410482639271052916132520541 | [
[
4.97750783,
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],
[
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4.31403604,
0.00196899
],
[
0.00333815,
-0.0059111,
13.46545518
]
] | [
[
0.00055951,
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1.99236337
],
[
0.00192286,
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8.72506692
],
[
0.00277861,
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11.47309182
],
[
0.00141532,
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4.74038828
],
[
2.49248285,
1.43048095,
6.41755389
],
[
2.49389207,
1.4274669... | [
true,
true,
true
] | Al4Ga8O18 | Al2Ga4O9 | A9B4C2 | [
"Al",
"Ga",
"O"
] | [
0.13333333333333333,
0.26666666666666666,
0.6
] | [
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 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_3521093511520678081987809 | 3521093511520678081987809469654675063263646115197188027212385311456463747633628036816729040563096192931496194583510248210775081132825085457978481906858968 | 2025-04-17T18:48:22 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1728 | unknown | 0.0576 | null | null | null | null | null | CO_6163566331244895875986094 | 6163566331244895875986094252850321871508493131523957326372828611050000898951691924464293167148360827220145391599628853451865914126495862962391454002053357 | 1079672312773388357518684602475471174131609214789721538447933808004666500430715087158319075849547345415408694249366694433751776615739210006873530178849441 | [
[
10.49836835,
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],
[
0.0704798,
8.82053653,
0.09981516
],
[
0.07159885,
0.04475738,
9.62160726
]
] | [
[
1.81556368,
7.49885284,
6.77126706
],
[
7.11627331,
7.44135774,
6.77368065
],
[
3.43777367,
1.31306925,
2.00344458
],
[
8.78410339,
1.22974958,
1.9223316
],
[
0.83766515,
2.94122647,
1.92314265
],
[
6.22874521,
2.93443557,
... | [
true,
true,
true
] | Al11Ga13In8O48 | Al11Ga13In8O48 | A48B13C11D8 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1375,
0.1625,
0.1,
0.6
] | [
31,
13,
13,
13,
13,
31,
13,
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,
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_3545342955898394663452271 | 3545342955898394663452271389308147923809299364803174393832320777778598155616887362188159239619383526516818119593331272388039111803313541801546695230231280 | 2025-04-16T21:09:01 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9436 | unknown | 0.09552 | null | null | null | null | null | CO_1456277798296428931447181 | 1456277798296428931447181595372921722799200516414272774755752858245698806525725162121056236218946517248805769333981573649482728108833393243222238141605809 | 7242104700244479691539872143566848762903466065978809265669447041599594627886956014082889816550523975940251792303478782410480422645357959526465239208834607 | [
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11.15474025,
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[
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9.58292601,
0.12079347
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[
-0.0670673,
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] | [
[
1.58675751,
8.14321487,
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[
7.21091496,
8.23900987,
6.47544095
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[
3.84831016,
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[
9.40397694,
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[
1.01668378,
3.34924183,
1.65059171
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[
6.70770116,
3.39858588,
... | [
true,
true,
true
] | Al4Ga2In26O48 | Al2GaIn13O24 | A24B13C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.025,
0.325,
0.6
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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_3559786894012489981444628 | 3559786894012489981444628031292123885605540167756039090847922362860598893669883459636411185076590763317388783169654544865827909803476452427160517207282032 | 2025-04-16T16:07:26 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6021 | unknown | 0.01652 | null | null | null | null | null | CO_1130885702549223813716124 | 11308857025492238137161241658691832328881449007834570586363560835282227155026537665172575933244252410600524757668269237979034013942600247955212136745269904 | 3936382531952461104950646679562839803625431179060496787372600093719142839883501543988700936638608721373923584037709773703782125544769672965830816785644013 | [
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[
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3.03213272,
0.01307758
],
[
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5.63239486
]
] | [
[
10.94138657,
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[
0.05183231,
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[
4.7219855,
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[
6.10104698,
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[
9.45990362,
1.52969438,
3.8602894
],
[
1.56443712,
1.513601,
... | [
true,
true,
true
] | Al3Ga5O12 | Al3Ga5O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.15,
0.25,
0.6
] | [
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13,
13,
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13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3557341684336933635667891 | 3557341684336933635667891410283970920580008680985666306907153681616332318615404579694017118557538085122159861012772779007156248063516783807917486940471216 | 2025-04-16T16:26:23 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.2296 | unknown | 0.16808 | null | null | null | null | null | CO_4381928166070006864805602 | 43819281660700068648056027476790312555852834792031327994454614119028059052131965207005592925234722191462010529837622665049692460106766930974726807571036 | 1642123254772443147092400774126164886444429780077196846607522434682150320087193606051308926455649312261602488440225458834438917149853612390505230801028502 | [
[
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[
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5.48027652,
0.06807279
],
[
-0.073649,
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24.65306303
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] | [
[
0.06644601,
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6.16653145
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[
0.27942494,
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18.66398776
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[
4.73517482,
2.94378846,
6.43461883
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[
4.90275584,
2.9416786,
18.8390266
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[
3.62922038,
0.07687952,
6.41689925
],
[
3.57935601,
0.26547931,
... | [
true,
true,
true
] | Al15Ga8In9O48 | Al15Ga8In9O48 | A48B15C9D8 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1875,
0.1,
0.1125,
0.6
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31,
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8,
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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_3557287030352147107414242 | 3557287030352147107414242517393160106793387301079978858481449503808075248559355129351853785268810810425933100715207568346245985498226078537664334470430852 | 2025-04-16T17:19:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.2458 | unknown | 0.04292 | null | null | null | null | null | CO_6981180923893153832044847 | 6981180923893153832044847006601334458565466115817194468292607065446234185135002585066556842169792055190495142841249695067220356985713642873274677805378607 | 9344158951130237278700046893048319235141137501918000818171584939884775374314463093549716064560912802065493369851153536492545093911420960464368971484986907 | [
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[
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9.2108585,
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[
-0.09003323,
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9.21373993
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] | [
[
6.81005247,
2.29096825,
6.94524233
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[
2.22287073,
6.90763319,
6.92695797
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[
6.87194108,
6.91195988,
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[
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6.93964955
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[
2.25134696,
6.91780985,
2.29299089
],
[
6.85759957,
2.28351252,
... | [
true,
true,
true
] | Al15Ga17O48 | Al15Ga17O48 | A48B17C15 | [
"Al",
"Ga",
"O"
] | [
0.1875,
0.2125,
0.6
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31,
13,
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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_3553567305419251175131116 | 3553567305419251175131116271232218118206114478741600448112799476600999080228001322926446904808559309355090666418700278141236094563487357398960791279021960 | 2025-04-16T18:44:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.2901 | unknown | 0.01944 | null | null | null | null | null | CO_1753089469637636561926387 | 1753089469637636561926387353927013806452816095979659227921760592741194179885223441668121347982705545634948910781589701373021373600830360610384961246254142 | 6324783857001329590953521886241196342916636543282484836427931680089294286129560503668681659463464908452266554586249939109123916057730882718615460973923797 | [
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[
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[
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5.58701722
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] | [
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10.77723421,
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1.18616056
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[
0.01088288,
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[
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[
6.08609082,
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4.48042582
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[
9.2355244,
1.43452922,
3.85247938
],
[
1.4767698,
1.48016659,
... | [
true,
true,
true
] | Al5Ga3O12 | Al5Ga3O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.25,
0.15,
0.6
] | [
13,
31,
13,
13,
31,
13,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3560631943163625954933790 | 3560631943163625954933790196857779267226231277267512266088490684338587116846187581521707710649809257815311883811489089874372374295968017150629982836086279 | 2025-04-16T21:30:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.4701 | unknown | 0.06536 | null | null | null | null | null | CO_3781839457742527460879719 | 3781839457742527460879719930334713833045312499687947861749695168255851784423707231098898484009295196949068764613793950346105112113844874081903005759703156 | 3338418476668103302047050325064711339933509492608929714476621811357533748038943013370067114979237080418764376419155015774764433687514023558872479195943313 | [
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25.53898356,
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[
0.0117684,
6.39934172,
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[
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] | [
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11.37089876,
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[
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[
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[
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[
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4.54019823
],
[
-0.18935769,
3.1600... | [
true,
true,
true
] | Al5Ga16In11O48 | Al5Ga16In11O48 | A48B16C11D5 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0625,
0.2,
0.1375,
0.6
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31,
49,
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31,
49,
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31,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_3558857737192202045355447 | 3558857737192202045355447159660280519585243137461746499631952264954096099504495240763088836126973131605445484699411526195052392166818707169151856240463739 | 2025-04-16T19:57:47 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9876 | unknown | 0.12068 | null | null | null | null | null | CO_7344676605338526766540408 | 7344676605338526766540408003890922082351831183900970543256976507873108350809479267023267253484207506867581204090966492495068957315260019524605506231507479 | 4760799519564079569453320980857185895293768794861591173082190259813296280674283189709656458289032346763255443806152667071346681428963394674821452891713788 | [
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6.50218393,
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[
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5.70975705,
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[
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0.09829624,
24.91407616
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] | [
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0.02561854,
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5.75907815
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[
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19.12423998
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[
4.80832677,
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[
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19.10715572
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[
3.32021593,
0.00918546,
5.97706893
],
[
3.19271871,
-0.26354953,... | [
true,
true,
true
] | Al9Ga11In12O48 | Al9Ga11In12O48 | A48B12C11D9 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1125,
0.1375,
0.15,
0.6
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49,
49,
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49,
31,
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49,
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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,
... | 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_4028326710107814171687448 | 4028326710107814171687448348323557987324691745236396098268964690087736442448480442521704986017979686076369366969293554418621402975096292489199359940943379 | 2025-04-16T15:44:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.8847 | unknown | 0.1694 | null | null | null | null | null | CO_3422459842559868666579419 | 3422459842559868666579419528221965750395373768350247001862204449471134656724476845264319347782156059408122817696437059998678311593417071904734891200914490 | 2140444701335024534769974198156929286245099590375337405176243159639386633603841461870240654431189511839665064140979963302527256944821495176282520951760294 | [
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[
5.09879128,
2.9601855,
0.05517249
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[
-0.18835113,
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14.47271865
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] | [
[
8.31246548,
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14.00769165
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[
6.83183857,
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[
5.2492696,
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[
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2.31439301
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[
4.37051793,
1.42631618,
2.28874684
],
[
5.01997291,
-0.19110584,
... | [
true,
true,
true
] | Al12In4O24 | Al3InO6 | A6B3C | [
"Al",
"In",
"O"
] | [
0.3,
0.1,
0.6
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13,
13,
13,
13,
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49,
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49,
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49,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
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2... | [
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true,
true
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[
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true,
true
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true,
true
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[
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true,
true
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true,
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true
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
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"sg-227"
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PO_4071727599925560320573936 | 407172759992556032057393604401026064384070498516511431381393581924765375150897039478476414481731135406561458115173942299940062728222685922301770631560458 | 2025-04-16T22:03:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9142 | unknown | 0.01604 | null | null | null | null | null | CO_5687360647711041778789252 | 5687360647711041778789252189089571578126096109756249362864498734009789041494204181064431091871266722163076949918165641699522389802122045734619234339256216 | 2508964848635020670208332745912368883845431350622728989608791636225710406766616065656471033998432411978188945065842506744899682603420944998762899156230912 | [
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[
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[
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... | [
true,
true,
true
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0.0125,
0.375,
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1,
1,
1
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PO_4045992382882568668467172 | 404599238288256866846717272286431018620737430494269045214063326102950543981838817466404155663486560797625115200056489092828926744631176991037913197362793 | 2025-04-16T18:30:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3492 | unknown | 0.08344 | null | null | null | null | null | CO_8386358948128715600882752 | 8386358948128715600882752221596462173615620305905661775935525951680804935565984337457997834489172985434531023282402650458788362278532612964846391019619633 | 7936281388664921808925543826769887434313242560674984867583048720710331504740747887732167432990137515738121770761677025930509390744070321371586758682310075 | [
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[
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[
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[
3.21294642,
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true,
true,
true
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0.0875,
0.3,
0.0125,
0.6
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1,
1,
1
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PO_4045431699330297617749891 | 404543169933029761774989158033327057778069126149773901117488747328210903614128033199148394487129730662256553300838934748187964207172836140932936740390279 | 2025-04-16T17:18:18 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.0627 | unknown | 0.09036 | null | null | null | null | null | CO_1172678310005627635053270 | 11726783100056276350532700777010817687192181372030281667149032800450611938196785679111852801446600682770128092790701793758642726401023618839446317604747151 | 10910045262219855888987043650448929903324223025345729495410132275756995137303671685570190284295894115546527555376232062736556642673090152454054116339339224 | [
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[
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[
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1... | [
true,
true,
true
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0.1,
0.25,
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[
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[
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1.42336882,
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[
2.43433257,
1.4281624... | [
true,
true,
true
] | Al8Ga4O18 | Al4Ga2O9 | A9B4C2 | [
"Al",
"Ga",
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0.26666666666666666,
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] | 30 | 3 | 3 | [
1,
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[
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[
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[
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... | [
true,
true,
true
] | Al7Ga20In5O48 | Al7Ga20In5O48 | A48B20C7D5 | [
"Al",
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"In",
"O"
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0.0875,
0.25,
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8,
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8,
8,
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... | 80 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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... | [
true,
true,
true
] | AlGa3In28O48 | AlGa3In28O48 | A48B28C3D | [
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0.0375,
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1,
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[
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[
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true,
true,
true
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0.3,
0.6
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8,
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8,
8,
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] | 40 | 3 | 3 | [
1,
1,
1
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[
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[
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[
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4.50654544
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[
0.00866971,
3.11044585... | [
true,
true,
true
] | Al12Ga13In7O48 | Al12Ga13In7O48 | A48B13C12D7 | [
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0.15,
0.1625,
0.0875,
0.6
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31,
49,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4093250451904160704067998 | 4093250451904160704067998704502830061661085521153792151334277534136763897941402944825074913546605431624027141616912792155518427814177700991961819358356670 | 2025-04-16T15:44:12 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.3002 | unknown | 0.04764 | null | null | null | null | null | CO_4438725372141878055784872 | 4438725372141878055784872506072958909731889674253869901804531042386335518726971310999555453365776126006299023319988281520859603072562853335574364430490558 | 1766971237625255795617513443814405835063563935262864837844175907255115570322861858742180461181713479723641562167638242895773630151240175447244337986840367 | [
[
10.04631433,
0.00030136,
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[
-0.00023201,
10.04385728,
0.01668613
],
[
0.00180993,
0.00503087,
10.0477685
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] | [
[
7.53295989,
2.51391423,
7.53853175
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[
2.50979955,
7.53570404,
7.54799022
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[
7.53197069,
7.53333444,
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[
7.53304697,
7.53592619,
7.54694769
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[
2.50884919,
7.53328026,
2.52419247
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[
7.5322155,
2.51140125,
... | [
true,
true,
true
] | Al6In26O48 | Al3In13O24 | A24B13C3 | [
"Al",
"In",
"O"
] | [
0.075,
0.325,
0.6
] | [
13,
49,
13,
13,
13,
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49,
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49,
49,
49,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-206"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4100739406294507699552856 | 4100739406294507699552856707825700414627849143309184701757014831484243035926202814415845391908261440500996728315330997098440571912758056545284999243362594 | 2025-04-16T15:43:58 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.6842 | unknown | 0.05696 | null | null | null | null | null | CO_8468414436354825189374108 | 8468414436354825189374108614176210624127695868683990450197002206474255612943534870165534585557521311753927940751194603496799295778473354842751636035117280 | 4198285147225393106609537181220829386149322063335249829576347857461844338789342001814025706654704392669592149838871006430699321637110886170837190009359971 | [
[
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[
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4.56783012,
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],
[
-0.03932968,
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14.04230724
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] | [
[
1.5550595,
0.06279888,
3.38162938
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[
1.95143883,
3.09122241,
3.38706163
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[
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1.31651675,
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[
0.77158272,
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10.56203387
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[
-1.77809475,
3.17120618,
10.5586528
],
[
3.60460593,
-0.09290578,... | [
true,
true,
true
] | Ga8In4O18 | Ga4In2O9 | A9B4C2 | [
"Ga",
"In",
"O"
] | [
0.26666666666666666,
0.13333333333333333,
0.6
] | [
8,
8,
8,
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8,
8,
8,
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8,
8,
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8,
8,
8,
31,
31,
31,
49,
31,
31,
31,
31,
31,
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_4117491833044544284658040 | 41174918330445442846580409513736799142495177065207813521212085093475205865316364485307874041289023544094115885388917396692867754855777290456099058416898 | 2025-04-16T16:46:28 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.4502 | unknown | 0.02808 | null | null | null | null | null | CO_1696964805375160467130212 | 1696964805375160467130212719443123506357446505722819738843923761252876159145918516079502841991715423586720344300858329669428771505992328382516510933693657 | 9783229719505348570757108793540059688252490205089892685663523982918613787477210857474468961009882363117054060288293172551537369222984190240303872558724049 | [
[
4.95680901,
0.01341358,
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[
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4.28555998,
-0.0006093
],
[
0.00521123,
0.00453836,
13.42817758
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] | [
[
0.0007321,
0.00065041,
2.03003255
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[
0.00354499,
0.00307591,
8.70385246
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[
0.00430396,
0.00377883,
11.48087862
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[
0.00190036,
0.00159634,
4.80545234
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[
2.47731755,
1.43971246,
6.42547537
],
[
2.47968196,
1.44188176,
... | [
true,
true,
true
] | Al5Ga7O18 | Al5Ga7O18 | A18B7C5 | [
"Al",
"Ga",
"O"
] | [
0.16666666666666666,
0.23333333333333334,
0.6
] | [
13,
13,
31,
31,
31,
31,
31,
13,
31,
13,
13,
31,
8,
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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_4106784810313304725227931 | 4106784810313304725227931631347558509132591587542856284774941475058364457084600677449316814765135389436115449777858127720992090859425392751533156927957779 | 2025-04-16T18:11:19 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.1894 | unknown | 0.04036 | null | null | null | null | null | CO_4093171267559663942831236 | 4093171267559663942831236298834043622070720310908133589243453936778717215892134101031659989820643097810448993013229904331164754205346166046587281113250938 | 9063088287358368520367763743519244300770227000730664461900452684368008489374732782319033936074040848226101628845738342950914693158561186717797007041683941 | [
[
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[
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9.21851481,
0.02194321
],
[
0.01028167,
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9.21994939
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] | [
[
6.95620618,
2.27459676,
6.88707435
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[
2.31136104,
6.92291996,
6.9107539
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[
6.88190525,
6.90856954,
2.3156497
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[
6.91873035,
6.90720986,
6.88881323
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[
2.31201219,
6.92984436,
2.32372055
],
[
6.93560175,
2.30544433,
... | [
true,
true,
true
] | Al14Ga18O48 | Al7Ga9O24 | A24B9C7 | [
"Al",
"Ga",
"O"
] | [
0.175,
0.225,
0.6
] | [
13,
13,
31,
31,
13,
31,
13,
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31,
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31,
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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_4106536901493396227772660 | 410653690149339622777266064889991428616367743972541185967489021340193129964160833664496302623737894416840431304584510918410861508246636192743780801181288 | 2025-04-16T20:19:31 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.2051 | unknown | 0.0406 | null | null | null | null | null | CO_2612421179020086035974903 | 2612421179020086035974903997233749371882326150861321851106089700314517808988721027840978589816714696262124341835440830362371875857100855003575452162174852 | 7681978500126748006513462030064930832461922854375206190892492133344888052242798247436896303162060742344009455276961748890068567773869945905684505254972044 | [
[
10.0357729,
0.00001428,
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[
0.03078516,
8.58831561,
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],
[
0.03476499,
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9.18819076
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] | [
[
1.55868334,
7.36246671,
6.28982278
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[
6.7059121,
7.29757042,
6.3212904
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[
3.46905632,
1.29038414,
1.77374606
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[
8.39508015,
1.33577194,
1.72675213
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[
0.91004758,
2.95770653,
1.72238345
],
[
5.94679444,
2.97978244,
... | [
true,
true,
true
] | Al19Ga12InO48 | Al19Ga12InO48 | A48B19C12D | [
"Al",
"Ga",
"In",
"O"
] | [
0.2375,
0.15,
0.0125,
0.6
] | [
49,
13,
13,
13,
31,
13,
31,
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13,
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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_4126133032060465576114909 | 4126133032060465576114909663247237297705929449202640473618683804250878670606975221415085023069372040616368758664550184057119130696544751997843587080151969 | 2025-04-16T17:59:53 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6021 | unknown | 0.01652 | null | null | null | null | null | CO_6812873607476367847963436 | 68128736074763678479634364646235071711243006952305323866646985194152889042670619602779723372513377238647304180475033777705702931512290751533980503550967 | 2579872011662593652743091798699709612464136157279761927054624890489068827100764928870930799624133868767120904128907459907277469181043203141278799026811979 | [
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[
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3.03213276,
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],
[
-1.36983148,
0.02871063,
5.63239447
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] | [
[
10.88676555,
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1.16234896
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[
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0.01978392,
4.47417089
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[
4.83754735,
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1.17340968
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[
6.21660776,
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4.49574167
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[
9.37415639,
1.50353352,
3.85691409
],
[
1.47869053,
1.51960662,... | [
true,
true,
true
] | Al3Ga5O12 | Al3Ga5O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.15,
0.25,
0.6
] | [
13,
31,
31,
13,
31,
31,
31,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4131399429200720872185483 | 4131399429200720872185483922170041360021418815099684007651613959702454014766631045460912209124655710593920282734352138085819543591544980904957161007927019 | 2025-04-16T19:02:01 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.9107 | unknown | 0.05408 | null | null | null | null | null | CO_1039878407576337411379028 | 10398784075763374113790286972896708564773458306785293776671307170842520220943360037975137377594767242116369753214398317703592769891820839600463047052905197 | 10262143271851997452616194676564197085798644459493820196870096810136409822941246710058988636163104501903887200180078220845506073392849857739084069141302792 | [
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25.52856301,
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[
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6.35582555,
0.00988889
],
[
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5.80653603
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] | [
[
11.23334624,
0.06378053,
1.16091339
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[
11.23500745,
3.0854916,
1.18409193
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[
24.30722032,
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[
24.3150439,
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1.49937053
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[
0.2784734,
-0.04419875,
4.73840653
],
[
0.25417766,
3.1420626,
... | [
true,
true,
true
] | Al12Ga8In12O48 | Al3Ga2In3O12 | A12B3C3D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.15,
0.1,
0.15,
0.6
] | [
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31,
13,
13,
13,
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,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4131041562092564182436674 | 4131041562092564182436674770262389534898621368762937477738064090858022381492615836759869992385876422630791461577001723356467581331087821562220714857970509 | 2025-04-17T17:35:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.3358 | unknown | 0.15208 | null | null | null | null | null | CO_8894314663714234616786847 | 8894314663714234616786847001162384251589057931744928098479433594703527202708460863677910765011332092180512127634425211583411239677081431722422972671027613 | 4859440730241145992773400887487721944011398442029250812174860156367932626906036678827764982693014164007554299076916222630904727252843828583063395273272611 | [
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[
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5.3432465,
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],
[
-0.11891744,
0.10438079,
15.10067685
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] | [
[
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3.62136477,
14.48402109
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[
1.62846978,
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2.31078458
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[
3.05047275,
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[
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[
3.1074244,
2.03023825,
0.10779062
],
[
0.06071501,
0.04397815,
... | [
true,
true,
true
] | AlGa10In5O24 | AlGa10In5O24 | A24B10C5D | [
"Al",
"Ga",
"In",
"O"
] | [
0.025,
0.25,
0.125,
0.6
] | [
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31,
49,
31,
31,
31,
49,
31,
13,
49,
31,
49,
31,
31,
31,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 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_4133690182772221110809351 | 4133690182772221110809351722881244978983667817310331423039661855689191930794035437626515158762613150692391492474377377570441831398430796796920815046786387 | 2025-04-16T16:51:12 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9164 | unknown | 0.04064 | null | null | null | null | null | CO_3462159470114243650721697 | 3462159470114243650721697622784071470079662328991458074118051137796348640256603279054231422987771849320570463888359374020093744926216476191527985770744693 | 6096493709111005816336296722498204314867429810619736330156137386679230507096267131667243296620646011010455509324421451187563629017243503727420739000828912 | [
[
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[
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9.26121601,
0.00148182
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[
0.01663709,
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[
6.95790904,
2.32493185,
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[
2.3139025,
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[
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[
6.953322,
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[
2.3203304,
6.97245731,
2.31657032
],
[
6.90984483,
2.33150931,
2.31... | [
true,
true,
true
] | Al11Ga21O48 | Al11Ga21O48 | A48B21C11 | [
"Al",
"Ga",
"O"
] | [
0.1375,
0.2625,
0.6
] | [
31,
31,
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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_4139390871717290309299375 | 4139390871717290309299375371407781248051107678876063397210808449215210273133497024842059548355555575188582603173097901165262987220749575062118310898527238 | 2025-04-16T17:45:43 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1307 | unknown | 0.04788 | null | null | null | null | null | CO_5074619889782025824256177 | 5074619889782025824256177854509010379654662356407301004966052886999023740447154660785912503229004487438343874259589015627338166751363352128389603650347439 | 9799228142861181901055197267982944397517768764602894935029227564165314055005107536611427959456013770901110643967583640332412689632757444872267655431325785 | [
[
24.839442,
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[
0.011341,
6.174095,
0.025395
],
[
-1.479844,
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5.704633
]
] | [
[
11.008952,
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1.334816
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[
11.015237,
3.079306,
1.321946
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[
23.466393,
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1.571514
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[
23.491191,
3.084377,
1.569785
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[
0.047189,
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4.614353
],
[
0.05859,
3.118288,
4.622743
],
[
12.2... | [
true,
true,
true
] | Al10Ga18In4O48 | Al5Ga9In2O24 | A24B9C5D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.125,
0.225,
0.05,
0.6
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31,
31,
31,
31,
31,
31,
13,
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31,
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31,
49,
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31,
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31,
49,
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31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4122351610895273813006410 | 4122351610895273813006410344079418883091969779839691465866709863616780324320232021448225319638058702926441586180829444485928340244057682630741683578412837 | 2025-04-16T21:28:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.5097 | unknown | 0.00792 | null | null | null | null | null | CO_6132575197407578813358349 | 6132575197407578813358349985278167098409609080073486213988988418439340116093578497223708200263629006384327085067810113766202795982081846639260381866999594 | 11855676943700251029431638728356875387065933451207883222163593832820430810212818746461449691987899873681065608995855725624959072744006072831134572891810532 | [
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25.80929782,
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[
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6.40893256,
0.01900636
],
[
-1.31008034,
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5.86455756
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[
11.72515817,
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1.41246575
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[
11.72513959,
3.18748243,
1.42216068
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[
24.14241211,
0.00013327,
1.12076674
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[
24.14238179,
3.12232268,
1.13003724
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[
-0.09466503,
-0.0273728,
4.48458664
],
[
-0.09463768,
3.12582... | [
true,
true,
true
] | Ga22In10O48 | Ga11In5O24 | A24B11C5 | [
"Ga",
"In",
"O"
] | [
0.275,
0.125,
0.6
] | [
31,
31,
31,
31,
31,
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31,
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49,
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31,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4125410563193601610494337 | 412541056319360161049433799266450665197842142129645233823323415366402777134636233212182462220374924682677505297901712413866751119126968709219852963651165 | 2025-04-16T19:04:44 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.4229 | unknown | 0.01868 | null | null | null | null | null | CO_7537075311178949475453416 | 753707531117894947545341648668672072107390826718840397890868142328346021786626123222686157685743799730877293600477524556614693767239373457261013647489932 | 9974367268931945932725635368730106272616824624093379169650067817955435087121517474073760280570718530481731948242914945108986337007579814968887242362222982 | [
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9.83098061,
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[
0.0259398,
8.42938383,
-0.01579969
],
[
0.02127487,
0.00127912,
9.08089579
]
] | [
[
1.6206266,
7.12685525,
6.27782036
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[
6.53574475,
7.12593389,
6.28441043
],
[
3.3477618,
1.28610852,
1.7486129
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[
8.25448526,
1.25720703,
1.75339645
],
[
0.88596428,
2.91246356,
1.75639413
],
[
5.81050797,
2.91130457,
1... | [
true,
true,
true
] | Al29Ga3O48 | Al29Ga3O48 | A48B29C3 | [
"Al",
"Ga",
"O"
] | [
0.3625,
0.0375,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
13,
31,
13,
13,
31,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_4125883418458599776942807 | 4125883418458599776942807780820727052940296539092062305979910963814545004615018721749274977417414798218232310031682431686167339157953041245169483259500512 | 2025-04-16T18:22:48 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.0913 | unknown | 0.09892 | null | null | null | null | null | CO_9794447560515887606825874 | 9794447560515887606825874770714732656020000894055095301066016404606601598698377219688102847457212812234723815648404222657341535694058172320693489853399169 | 2716814025897336585608636285111027173527197061873995880805458876173444422863557948791673631532134377739038845709535139227857751002221149245666139019465347 | [
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11.15820741,
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0.00374209
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[
0.04135099,
9.332295,
-0.03969705
],
[
-0.03841606,
-0.11719791,
9.79895342
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] | [
[
1.73249189,
8.15894692,
6.59048155
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[
7.42846424,
7.88020083,
6.60592298
],
[
3.82560266,
1.17835536,
1.73574758
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[
9.4236761,
1.18032107,
1.61953132
],
[
1.10720151,
3.30845518,
1.54433174
],
[
6.59466772,
3.13314717,
... | [
true,
true,
true
] | Al6Ga3In23O48 | Al6Ga3In23O48 | A48B23C6D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.075,
0.0375,
0.2875,
0.6
] | [
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
31,
49,
49,
13,
13,
49,
49,
49,
49,
13,
49,
49,
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31,
49,
31,
49,
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49,
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8,
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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,
... | 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"} |