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_1076171199760537296229278 | 10761711997605372962292785706703275835338266492619840791993963549124293583795986189261877302257429349782526744781157109163368855663156498815058931362346507 | 2025-04-16T18:08:49 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.177 | unknown | 0.04584 | null | null | null | null | null | CO_6085214147385203953645249 | 6085214147385203953645249282589446511057192353776680890188862666089802184625586503100749003768229909929191353265860448841478081391922963288510235460253611 | 7514182302799255141562762575268949328596996605987199357597584394454778822215383297301631593648361770855388554633903187067725629742842284484748904812398389 | [
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[
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true,
true,
true
] | Ga13In19O48 | Ga13In19O48 | A48B19C13 | [
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... | 80 | 3 | 3 | [
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"sg-206"
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PO_1028695375699481156429435 | 10286953756994811564294358044416762272674567066353480010710047136826593717388977150012661206632022034911380286531591212399483567410435172707498638580463993 | 2025-04-16T20:22:20 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3967 | unknown | 0.029 | null | null | null | null | null | CO_6796006827867144599477808 | 6796006827867144599477808444566381587304757229299130966549690841387272796163007026867959346022134962867331270365617368974776561799799501063240445601915596 | 12166345549325176272258925230102124594658186162597547906002900836210869998019615443504123908849600006538274436030904798633121739194672117408427352341633918 | [
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[
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[
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1.4563450... | [
true,
true,
true
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] | 30 | 2 | 3 | [
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PO_1076415519003606266581474 | 10764155190036062665814748022254702867688503474257447426976318885418615516101466105590923594472303939282633460408426396179946535699656086736599371444702253 | 2025-04-16T17:23:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1936 | unknown | 0.10188 | null | null | null | null | null | CO_8655875699548674853848837 | 8655875699548674853848837489039557078283696465818705831844242389904864306820600983057376196260541565236360258992271274837285159762479583995265056913596847 | 1002209062171537183912842706044127006566456761457000469794271963041740696415117490587974963081440193098705658281709971453300204104370698400228245857950997 | [
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[
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14.42989518
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[
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[
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0.02418203,
12.27412739
],
[
2.47006698,
-0.083355... | [
true,
true,
true
] | Al9Ga6InO24 | Al9Ga6InO24 | A24B9C6D | [
"Al",
"Ga",
"In",
"O"
] | [
0.225,
0.15,
0.025,
0.6
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8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"sg-227"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_1076808240175451590905156 | 10768082401754515909051564357839817296477585787722810184809019440527555511214276685646577035720970189610435085540363380592166276429186181257336724751683904 | 2025-04-16T21:22:14 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.5838 | unknown | 0.08528 | null | null | null | null | null | CO_1289965299410530082062641 | 12899652994105300820626418901493093799199772661676972162245477964858555735101780103299046186084910970640255184301943414203521668930809242599166615781280706 | 3246064672693717516369221593654662607643193379884683295052895494685700701855764855629025234862213200812090375142276503105309953132371649359194770866643979 | [
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[
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[
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... | [
true,
true,
true
] | Al16Ga9In7O48 | Al16Ga9In7O48 | A48B16C9D7 | [
"Al",
"Ga",
"In",
"O"
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... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
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PO_5096170706798780001943634 | 5096170706798780001943634566016221448614412973089300789272923163261721550160156542562824728474933532838897708252088190836870260948838655102063550491257692 | 2025-04-16T21:27:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.9837 | unknown | 0.09304 | null | null | null | null | null | CO_1333345564496692579963819 | 1333345564496692579963819494401539023045129860666792601415546247580334287631525665078308056812305932798471794064965802212595406357633043070709853325881288 | 4077673783762325258920333372164558880212887649980819188902696829431450482771944709695065523944608766723902574747713626239237005566245385150223333411265954 | [
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[
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[
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... | [
true,
true,
true
] | Al13Ga9In10O48 | Al13Ga9In10O48 | A48B13C10D9 | [
"Al",
"Ga",
"In",
"O"
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0.1625,
0.1125,
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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_5085433918104018313771004 | 508543391810401831377100436767989386473049121690918455299571751864370065231576087235112337701409638900725777544261329988101514158806493198773158416032888 | 2025-04-16T20:20:36 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.4556 | unknown | 0.09112 | null | null | null | null | null | CO_9113775620123891494589282 | 9113775620123891494589282751442879080313770404207715708570988032683808932295704460716440073233012530095586104960773003287180260345901820885727639058128536 | 12812390018216303588614093997270761840656728680139313365992239809317436500730424096104456496525359097818659348180588530663023322614722111927966376920601871 | [
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[
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[
3.12652012,
-0.008870... | [
true,
true,
true
] | Al26Ga6O48 | Al13Ga3O24 | A24B13C3 | [
"Al",
"Ga",
"O"
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0.075,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-194"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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[
0.04516153,
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] | [
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3.09681322,
0.02099376,
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[
3.12358858,
-0.0119267... | [
true,
true,
true
] | Al21Ga11O48 | Al21Ga11O48 | A48B21C11 | [
"Al",
"Ga",
"O"
] | [
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0.1375,
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 | 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"} |
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[
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2.35810385
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[
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... | [
true,
true,
true
] | Al12Ga9In11O48 | Al12Ga9In11O48 | A48B12C11D9 | [
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8,
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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_1077873566999801144749604 | 10778735669998011447496049052055120543153223263041209443088836398909949147893997417365976648723303659141879144967078231541730782885739410029979858285452336 | 2025-04-16T17:42:42 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.8985 | unknown | 0.11956 | null | null | null | null | null | CO_6224813022715780345137845 | 6224813022715780345137845624045644252128425547289884793070883848083663020486516554583429648723366708030705895078496400181217865683526685007017546435096017 | 4167545254715521628193188397928287339149720267699323718000657710261907830933662349738192994083516002353459133633277106390345474680175005403480920004493750 | [
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[
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[
3.152968,
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18.024751
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[
1.994... | [
true,
true,
true
] | Al14In18O48 | Al7In9O24 | A24B9C7 | [
"Al",
"In",
"O"
] | [
0.175,
0.225,
0.6
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... | 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_1078082406480586821043862 | 10780824064805868210438625715935349007825555260300363957139076039348583503242775006445178643527833172897582117830645506708180924703786204812257983461550092 | 2025-04-16T16:56:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.4474 | unknown | 0.02036 | null | null | null | null | null | CO_2463586394885157325710997 | 2463586394885157325710997760199826834609926277178660491429344771911770396186785285373451147475654615962075606344604625817937776051389055351528290177388422 | 4960198070055268879878760184175937678965242429518814469818150645363488999539591291477143368000071947031629141471473752663895881058204635521257705220030039 | [
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[
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[
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[
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[
1.598221,
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2.734173
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[
4.10651,
... | [
true,
true,
true
] | Al3Ga13O24 | Al3Ga13O24 | A24B13C3 | [
"Al",
"Ga",
"O"
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0.075,
0.325,
0.6
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8
] | 40 | 3 | 3 | [
1,
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1
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"sg-33"
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PO_1079430238887842595364429 | 10794302388878425953644290004690244192106820568965904765268838369164469674628054366408712279493590411177236839839245751401424081741949631899691361761232516 | 2025-04-16T16:31:52 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.5969 | unknown | 0.01476 | null | null | null | null | null | CO_1054467894397546784649339 | 10544678943975467846493392844597309786129048959771370927347362794778195452350359869041865606017924137601911277447762490651360845714164656686053929629693456 | 498047047365575574128054105154626209234416369550922122665019251574993106405304008263018010034858470436431280149074035406613798475058831171581825005478623 | [
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[
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[
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[
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[
9.47679416,
1.53858233,
3.85058566
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[
1.42445295,
1.52073197,
... | [
true,
true,
true
] | Al3Ga5O12 | Al3Ga5O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.15,
0.25,
0.6
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13,
31,
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31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
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"sg-12"
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PO_1029941022536956316946226 | 10299410225369563169462265298792618179558783376190488370146503281506656674509630970962977415779581937506353376021056976582121672645679131861633210244365511 | 2025-04-16T15:18:28 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.6954 | unknown | 0.0994 | null | null | null | null | null | CO_7400619290842032781232197 | 7400619290842032781232197459344630689041525288253500788151506346497491545641082589614357665381022076062148154667392945576413459342658181186572013731554623 | 1519562791439713866349435120978079099169560964835235449419856469562883121830305856788994232873680592484279844542319890395546271490677133462863639113900160 | [
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[
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[
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[
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[
1.12544178,
3.38547871,
1.58438661
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[
6.71018303,
3.26015564,
... | [
true,
true,
true
] | Al3Ga3In26O48 | Al3Ga3In26O48 | A48B26C3D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0375,
0.0375,
0.325,
0.6
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... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-33"
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[
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[
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[
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[
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[
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[
1.577366,
7.446739,
2.650979
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[
4.068649,
... | [
true,
true,
true
] | Al2Ga14O24 | AlGa7O12 | A12B7C | [
"Al",
"Ga",
"O"
] | [
0.05,
0.35,
0.6
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31,
13,
31,
31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"sg-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"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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[
3.296239,
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... | [
true,
true,
true
] | Ga23In9O48 | Ga23In9O48 | A48B23C9 | [
"Ga",
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"O"
] | [
0.2875,
0.1125,
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 | 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_1029770776761872628095011 | 10297707767618726280950116368855584426483785000378968521405416666645782845485920217048248917475084345992849301695694885227748144526983017576030430392412812 | 2025-04-17T17:35:57 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1152 | unknown | 0.04836 | null | null | null | null | null | CO_1168175185826803271991039 | 11681751858268032719910393950710838885946528468577846712346367977405843535851889754544282259506311171930280111315217501971772548061915564459985373641465985 | 111197672789330053943560407570684451214678380742456223076394439004683279584272334905997219300223275467848628363093409192492071905383094474767086011983393 | [
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[
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[
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11.09645388,
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[
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[
23.59229807,
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23.61389977,
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[
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0.0078462,
4.56994844
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[
0.02040686,
3.1187273... | [
true,
true,
true
] | Al14Ga10In8O48 | Al7Ga5In4O24 | A24B7C5D4 | [
"Al",
"Ga",
"In",
"O"
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0.175,
0.125,
0.1,
0.6
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13,
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13,
13,
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31,
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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_1078361172918447316778236 | 10783611729184473167782361381975972276945339427862920805492863697945025060022211740385550240706754555660033813151148058010752881134781446232351076244976576 | 2025-04-16T18:33:38 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.7828 | unknown | 0.06468 | null | null | null | null | null | CO_1301875854689146352179370 | 13018758546891463521793706509313907623085343087020976704645811718775582704277592439240290606327302443852137759408999425397225654013770181846862705411632798 | 234079082194558288328670204389071727170550946930019819954680668643276302010571473280009756595121351182751896006485542003467579986265456177549534039347610 | [
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[
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[
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14.56243046
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13.91369684
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[
6.82436391,
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0.21956617
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[
9.56941521,
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[
4.46363992,
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2.11382966
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[
4.21647248,
0.27098213,
4.92404003
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[
1.91944132,
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true,
true,
true
] | Al3Ga11In2O24 | Al3Ga11In2O24 | A24B11C3D2 | [
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"In",
"O"
] | [
0.075,
0.275,
0.05,
0.6
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1... | [
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true
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[
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] | Al3Ga21In8O48 | Al3Ga21In8O48 | A48B21C8D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0375,
0.2625,
0.1,
0.6
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49,
49,
31,
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-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5115680435659443520499171 | 5115680435659443520499171009927646541995126538262612923171099976429928826674676723203774772031686083051817084589340767092722395783555324714335961384929638 | 2025-04-16T19:49:36 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.508 | unknown | 0.07176 | null | null | null | null | null | CO_2533943429245351472562104 | 2533943429245351472562104508937148342696456096274522711410714170532166899575933485561353848563110920884179975480011188614362314867307365967751654663235259 | 5837115130216982353125399423973380016980784896757138401879286500070535297552478106498190549069237474434909934563315833780958888245031552363655065499473665 | [
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[
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[
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[
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[
0.86039478,
3.06588872,
1.87117887
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[
6.05113777,
3.17538901,
... | [
true,
true,
true
] | Al18Ga6In8O48 | Al9Ga3In4O24 | A24B9C4D3 | [
"Al",
"Ga",
"In",
"O"
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0.225,
0.075,
0.1,
0.6
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8,
8,
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8,
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8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-33"
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PO_1030289022250481849517606 | 10302890222504818495176062932546389111516567843711634743647160076945424076838175498927358336468635416344862178870757058267147495424132060022173999336366687 | 2025-04-16T15:43:39 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.8564 | unknown | 0.17176 | null | null | null | null | null | CO_2165170749100769408883233 | 2165170749100769408883233235435801503343924904371617661349399581823160250398175678061519863749537840951543472584778593720553412473655266552619314748119253 | 10783293138652748524808337753769915606312067242509634933532034726161195034472854981413873661901073842695445020810902707451094185264781128764943979484256584 | [
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[
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[
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2.5666... | [
true,
true,
true
] | Al9Ga2In5O24 | Al9Ga2In5O24 | A24B9C5D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.225,
0.05,
0.125,
0.6
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8,
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8,
8
] | 40 | 4 | 3 | [
1,
1,
1
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"sg-227"
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PO_1030788170453956144638169 | 10307881704539561446381699214343932291003606258994650660943926314146510319174764265427390858510531773617604146704958996034348593370171844876324047633069749 | 2025-04-16T16:28:27 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9032 | unknown | 0.097 | null | null | null | null | null | CO_2571391439751511576508767 | 2571391439751511576508767774647286957581357208345935942602865285664603506265432774029353148792000631227762195563722959261831679664800841547607033583346745 | 6474928602579117390049824132446174907207006565551136835444584353066611874677870838965179047756771621656349181602666776234959370279171358660267690191600509 | [
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[
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[
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[
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1.85338726
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[
6.77963862,
3.35263014,
2.... | [
true,
true,
true
] | Al4Ga3In25O48 | Al4Ga3In25O48 | A48B25C4D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.0375,
0.3125,
0.6
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8,
8,
8,
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... | 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_1080817541484074800777206 | 10808175414840748007772066450155919181439888668821277404665446477677436832181587529681676477606908225022834681737656409219548360626906892364028598242874705 | 2025-04-16T17:31:20 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6898 | unknown | 0.03764 | null | null | null | null | null | CO_2973372186427614351722794 | 2973372186427614351722794247135047665823156040537078165712266857728352417377027453948714489716300167999128089421791073459862199259543837685180752978405655 | 6452321738804699206200913882030452210491386352664258784983530783962307964418384430276438220914804824227447801170779941317166504771836084977540561236185468 | [
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[
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[
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[
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[
2.31864224,
6.99764641,
2.34538179
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[
6.98251269,
2.29948502,
2.... | [
true,
true,
true
] | Al7Ga25O48 | Al7Ga25O48 | A48B25C7 | [
"Al",
"Ga",
"O"
] | [
0.0875,
0.3125,
0.6
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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_1030627231018404389509175 | 10306272310184043895091756466635471569433783326502439268901264105755881355707754728800139479700323725037676507556299796254944514600894309765893347151400911 | 2025-04-16T16:07:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.4475 | unknown | 0.00536 | null | null | null | null | null | CO_1088427907801821892950035 | 10884279078018218929500356575722399216343421045928260529292460473941215368477683270007119944102870500100162925726664282014156109465332626881410182662065426 | 393320650632200356162926747786433685911119494215507815759507496884689381416172286674772092229317810799836734670973045087541312457079281862635251354052512 | [
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[
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4.599376
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[
0.063012,
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4.590884
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[
13.1... | [
true,
true,
true
] | Ga21In11O48 | Ga21In11O48 | A48B21C11 | [
"Ga",
"In",
"O"
] | [
0.2625,
0.1375,
0.6
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8,
8,
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8,
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8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-12"
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[
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[
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[
2.4384193,
1.42317146,
6.38474858
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[
2.43251646,
1.42869207... | [
true,
true,
true
] | Al8Ga4O18 | Al4Ga2O9 | A9B4C2 | [
"Al",
"Ga",
"O"
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0.26666666666666666,
0.13333333333333333,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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"} |
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[
0.011731,
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9.221515
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[
1.553109,
7.243972,
2.624672
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[
4.036539,
... | [
true,
true,
true
] | Al9Ga7O24 | Al9Ga7O24 | A24B9C7 | [
"Al",
"Ga",
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] | [
0.225,
0.175,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"sg-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
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[
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24.460252
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3.268567,
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5.830432
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[
3.42357,
0.136301,
18.537684
],
[
1.676454,... | [
true,
true,
true
] | Al13In19O48 | Al13In19O48 | A48B19C13 | [
"Al",
"In",
"O"
] | [
0.1625,
0.2375,
0.6
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49,
49,
49,
49,
49,
49,
49,
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13,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-194"
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[
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0.98026833,
3.20153795,
1.63974041
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[
6.07430237,
3.01895802,
... | [
true,
true,
true
] | Al17Ga8In7O48 | Al17Ga8In7O48 | A48B17C8D7 | [
"Al",
"Ga",
"In",
"O"
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0.2125,
0.1,
0.0875,
0.6
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8,
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8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
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PO_1030842064429283961961647 | 10308420644292839619616478315560615667470185083266017366893426354753403175068487359330216827507496268703332556504990710026943171234882567455480563198726445 | 2025-04-16T17:32:52 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1555 | unknown | 0.08836 | null | null | null | null | null | CO_4997007475258513555510168 | 4997007475258513555510168593398619589122145245673475959553983610653022216118168652073704283505330751229819138041952556286829703169482563275043153462138114 | 10176098177992124398050430135608932662564828587329650935095106967157000549406483065970856827990690184428330092942912275452803441294028169497712636162022476 | [
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[
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2.2938972,
7.20392188,
2.48245289
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[
7.12278866,
2.52308015,
... | [
true,
true,
true
] | Al15Ga8In9O48 | Al15Ga8In9O48 | A48B15C9D8 | [
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"In",
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0.1875,
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8,
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1,
1,
1
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"sg-206"
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[
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[
0.69561939,
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... | [
true,
true,
true
] | Al2Ga12In2O24 | AlGa6InO12 | A12B6CD | [
"Al",
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"In",
"O"
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0.05,
0.3,
0.05,
0.6
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8,
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] | 40 | 4 | 3 | [
1,
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"sg-227"
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5.94367,
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9.109622,
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3.778448
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[
1.446427,
1.492874,
1.747099
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[
3.139086,... | [
true,
true,
true
] | Al8O12 | Al2O3 | A3B2 | [
"Al",
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0.4,
0.6
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13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | 3 | [
1,
1,
1
] | [
"sg-12"
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[
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[
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5.08663425
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[
1.30590934,
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... | [
true,
true,
true
] | Al10Ga4In2O24 | Al5Ga2InO12 | A12B5C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.25,
0.1,
0.05,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
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"sg-227"
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[
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[
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[
5.873754,
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[
4.1826,
... | [
true,
true,
true
] | Al12Ga20O48 | Al3Ga5O12 | A12B5C3 | [
"Al",
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0.25,
0.6
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
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[
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[
3.21402596,
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[
3.30510272,
0.05968381... | [
true,
true,
true
] | Al9Ga5In18O48 | Al9Ga5In18O48 | A48B18C9D5 | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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1,
1,
1
] | [
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7.62768022
],
[
2.59024201,
7.68841195,
2.54365801
],
[
7.65289098,
2.54994617,
... | [
true,
true,
true
] | AlGaIn30O48 | AlGaIn30O48 | A48B30CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.0125,
0.0125,
0.375,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
13,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 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_1081495137733039357969590 | 10814951377330393579695905236371339208976246624258037612533352902719650679104235757492133400454329543506450118639379610861009310299005913820275644914440282 | 2025-04-16T17:39:39 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.5381 | unknown | 0.05468 | null | null | null | null | null | CO_1590730380903280755805147 | 1590730380903280755805147348253297108161488131406601812574276844524839046497837329981390886081601396250071138091950414599820609754250809838375010175389811 | 6056904518283782191851730464068479769471922158813505871581050653283054305949289550699331509845612133614443996786466458825048792318277944957102153136639080 | [
[
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[
0.02779685,
9.67694187,
0.01542656
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[
-0.02462611,
0.01566793,
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] | [
[
7.20110424,
2.45738417,
7.30963281
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[
2.44810847,
7.21550947,
7.3234616
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[
7.27004825,
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[
7.23500575,
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[
2.47758134,
7.17234422,
2.31550956
],
[
7.21279815,
2.48954617,
... | [
true,
true,
true
] | Ga22In10O48 | Ga11In5O24 | A24B11C5 | [
"Ga",
"In",
"O"
] | [
0.275,
0.125,
0.6
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31,
31,
31,
31,
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49,
49,
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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,
... | 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_1081869457572978132780502 | 10818694575729781327805025090473483457697895529207940779239660865312433102493958359012058673567158841076550419020006094579878862026590040883902509335507031 | 2025-04-16T21:13:40 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1454 | unknown | 0.08088 | null | null | null | null | null | CO_3487467316810904112495022 | 348746731681090411249502252118116785790601729643935970788236348004398418784008296795408550410771671390863445316958685567805638054974946001587620219615503 | 12177035387829674473855853823114844498070125334011708043629913397857018780675976784206418376835263157399644150493780914864471410487161544205785002457011447 | [
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10.4445444,
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[
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8.87536535,
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[
0.03874891,
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9.60107025
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[
1.7154336,
7.51291427,
6.63539243
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[
6.83034319,
7.49919945,
6.79136799
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[
3.44208494,
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[
8.7927302,
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1.95383131
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[
0.95513354,
3.1576933,
1.96501262
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[
6.0987283,
3.16077604,
1.... | [
true,
true,
true
] | Al13Ga9In10O48 | Al13Ga9In10O48 | A48B13C10D9 | [
"Al",
"Ga",
"In",
"O"
] | [
0.1625,
0.1125,
0.125,
0.6
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31,
13,
13,
49,
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31,
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49,
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31,
49,
13,
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31,
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31,
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49,
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49,
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31,
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49,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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_1082501282574979366259441 | 10825012825749793662594418426670283770197442423806641428172789620155472765283436977446264034400077414786549276294044446851681924580041796185347546221855995 | 2025-04-16T17:11:55 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.5273 | unknown | 0.04032 | null | null | null | null | null | CO_5847015772386050916210000 | 5847015772386050916210000005235841558188872742883549259997184988174703790967924530785231428383015758205423055945614772165683455920181487222523763947526139 | 7770301785684115104171000368721653696038918447212963287052378171493865794370586075265683846887637436088881122939759389490261154346548923495112662964311159 | [
[
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[
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[
-0.02810895,
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[
6.85485832,
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6.90759526
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[
2.25024031,
6.84627828,
6.95636216
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[
6.88696608,
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[
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[
2.26046264,
6.85839842,
2.34936937
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[
6.88579616,
2.30196978,
... | [
true,
true,
true
] | Al18Ga14O48 | Al9Ga7O24 | A24B9C7 | [
"Al",
"Ga",
"O"
] | [
0.225,
0.175,
0.6
] | [
31,
13,
13,
13,
13,
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_5190522762183725937381014 | 5190522762183725937381014591775722610966952838448191183049136803356739194896004158425809055635818232821867636615893873258211435218242370340691838565591006 | 2025-04-16T18:46:38 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.1657 | unknown | 0.04704 | null | null | null | null | null | CO_6412129607447024014182505 | 6412129607447024014182505927689196807426226301991081410413643252130563242699627851378022667306602659054793933334641053245271833170261469605570486037560965 | 3125729425081865855885635819338413102231430637077391874320691834962497777361093982788750645651091975035291645690520224468430095754490891546602277901010388 | [
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[
4.932122,
2.822239,
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[
-0.13282,
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13.824781
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] | [
[
9.567273,
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13.573686
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[
6.453591,
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0.503573
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[
8.961204,
1.390628,
2.128401
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[
4.04333,
1.329927,
2.202736
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[
4.697887,
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4.961771
],
[
1.582137,
-0.039116,
2.509951
],
[
-0.133... | [
true,
true,
true
] | Al13Ga3O24 | Al13Ga3O24 | A24B13C3 | [
"Al",
"Ga",
"O"
] | [
0.325,
0.075,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
13,
13,
31,
31,
13,
13,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 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_5186444638299525206192823 | 5186444638299525206192823261032778041751295541679826379634584167147565403332939057690842404913119404575009874467051283427141247785711797247192395208260578 | 2025-04-16T16:32:15 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9824 | unknown | 0.01268 | null | null | null | null | null | CO_8041694673551665538986766 | 8041694673551665538986766694089857592937823829006153165807680576473417946409025287842000175390642295749037098118298442146511788538955450966579037503298700 | 13200076983858210104356694280034647436193629037516178996506850972848895795795420952744202349283162359168059502448424971248337747913114363378518061185673675 | [
[
10.21940007,
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[
0.02296387,
10.22193907,
0.00115446
],
[
-0.00834016,
0.00178741,
10.22321144
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] | [
[
7.6604261,
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7.66850575
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[
2.56218077,
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7.66609474
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[
7.67597278,
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[
7.67198087,
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7.66887838
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[
2.56631172,
7.66638607,
2.55447604
],
[
7.66433701,
2.55758956,
... | [
true,
true,
true
] | AlGaIn30O48 | AlGaIn30O48 | A48B30CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.0125,
0.0125,
0.375,
0.6
] | [
49,
49,
49,
49,
49,
13,
49,
31,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5196675062536656825434954 | 5196675062536656825434954200878454418176016893506377351670684483926180618650700129502336190580804233103023820129454826836377513605500382116167670671097422 | 2025-04-16T21:29:37 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.3875 | unknown | 0.04232 | null | null | null | null | null | CO_4154481024080777316348809 | 4154481024080777316348809274464337129883167133057476985855537807400608513734523034269569227690677265856580948758208492747215797406838273839922170175722207 | 12007757752788690589250724861972398919557285416984038691308112605113187718812512883355513401096151939154520394105193534143014362551944329901232335280821122 | [
[
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[
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0.09594838
],
[
0.04299834,
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9.18593778
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] | [
[
6.94530443,
2.22884768,
6.90595008
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[
2.35041221,
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[
6.89252785,
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[
6.91775031,
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6.96326151
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[
2.28655082,
6.86689537,
2.36085246
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[
6.90990819,
2.26719834,
... | [
true,
true,
true
] | Al17Ga15O48 | Al17Ga15O48 | A48B17C15 | [
"Al",
"Ga",
"O"
] | [
0.2125,
0.1875,
0.6
] | [
13,
31,
13,
13,
31,
31,
31,
13,
31,
13,
13,
13,
13,
31,
31,
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13,
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13,
31,
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13,
31,
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13,
13,
31,
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13,
31,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 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_5196474942042641777714409 | 5196474942042641777714409304081992698531552251474765851637243195936370420839589581131131139640430715208629379994421059453280933257483003833276964892840684 | 2025-04-16T21:57:13 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.8972 | unknown | 0.07996 | null | null | null | null | null | CO_9482652060037340045698655 | 9482652060037340045698655545485744051988645228437202098802877332272648509060153169085924717910450074097872429521145295490673011364144449751275678081292814 | 12453382178028288902029024588556730843457424820698581666998746087056721661224356773848271778962057049805837817600444274843839528323473160350299734239689232 | [
[
5.07775116,
0.04515328,
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[
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4.37487159,
-0.00361004
],
[
0.00638897,
0.01764639,
13.64083343
]
] | [
[
0.00128742,
0.00255047,
1.89257766
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[
0.00358184,
0.0107981,
8.78553887
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[
0.00546759,
0.01534729,
11.67113693
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[
0.00223205,
0.00634418,
4.81357653
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[
2.5287251,
1.49651516,
6.46727819
],
[
2.53231916,
1.5059046,
... | [
true,
true,
true
] | Al6Ga3In3O18 | Al2GaInO6 | A6B2CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.2,
0.1,
0.1,
0.6
] | [
49,
31,
49,
13,
13,
31,
13,
13,
13,
31,
49,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5150527323547615851781938 | 5150527323547615851781938727678339184292847896951308445663776048278068232334113306847745270289313975791591291211984426085557752663063723312781556999435360 | 2025-04-16T19:49:36 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9055 | unknown | 0.11216 | null | null | null | null | null | CO_1900211688151180884607598 | 1900211688151180884607598810401691309764121566789947132783204354509831373899869799650402469274548310380578703402484094798334114314472527664878149893078238 | 7998351427266879209705862667587824250442475158101022900458886997263800566785518850396047129209815867282602592880028521538143566084202756833262907199279468 | [
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[
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0.05252887
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[
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6.56991154
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] | [
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9.75612949,
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[
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[
22.07307301,
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[
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[
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5.96494124
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[
-0.43883548,
2.9857157... | [
true,
true,
true
] | Al7In25O48 | Al7In25O48 | A48B25C7 | [
"Al",
"In",
"O"
] | [
0.0875,
0.3125,
0.6
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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_5171174255193816435707677 | 517117425519381643570767776795298049584659719284715959043525253177055425552822518445084251692128631218042302880008243662809457175006557659909098691302346 | 2025-04-16T20:19:21 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9569 | unknown | 0.01868 | null | null | null | null | null | CO_3870590152181499521432355 | 3870590152181499521432355446373671272392079839797790945199710726300224837420094119841740136730293589038004399381591041075382614529884992384242213092087411 | 556378963660404527445608131841469578879820748541766659393160780230532835604741912463496126248262998504815553328851476744142572085243174530764546562461853 | [
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[
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[
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[
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[
2.55987507,
7.65440899,
2.50525836
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[
7.62147041,
2.57763975,
... | [
true,
true,
true
] | AlGa2In29O48 | AlGa2In29O48 | A48B29C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.0125,
0.025,
0.3625,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-206"
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[
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13.79576262
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[
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4.98925716
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[
1.55280087,
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... | [
true,
true,
true
] | Al14Ga2O24 | Al7GaO12 | A12B7C | [
"Al",
"Ga",
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0.35,
0.05,
0.6
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8
] | 40 | 3 | 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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[
12.601... | [
true,
true,
true
] | Al3Ga20In9O48 | Al3Ga20In9O48 | A48B20C9D3 | [
"Al",
"Ga",
"In",
"O"
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0.0375,
0.25,
0.1125,
0.6
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8,
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8,
8,
8,
8,
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8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
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1.69171737,
4.49745532,
5.31145426
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[
1.66857048,
0.79429308,
... | [
true,
true,
true
] | Al3Ga4In9O24 | Al3Ga4In9O24 | A24B9C4D3 | [
"Al",
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"In",
"O"
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0.075,
0.1,
0.225,
0.6
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8,
8,
8,
8,
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8,
8
] | 40 | 4 | 3 | [
1,
1,
1
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"sg-227"
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[
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0.01163099,
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[
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2.529915... | [
true,
true,
true
] | Al11Ga3In2O24 | Al11Ga3In2O24 | A24B11C3D2 | [
"Al",
"Ga",
"In",
"O"
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0.275,
0.075,
0.05,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8
] | 40 | 4 | 3 | [
1,
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1
] | [
"sg-227"
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[
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[
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2... | [
true,
true,
true
] | Al16In16O48 | AlInO3 | A3BC | [
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0.2,
0.6
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8,
8,
8,
8,
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8,
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8,
... | 80 | 3 | 3 | [
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1,
1
] | [
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[
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1.568845,
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2.499234
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[
-0.10336... | [
true,
true,
true
] | Al14Ga2O24 | Al7GaO12 | A12B7C | [
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0.05,
0.6
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"sg-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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5.29822649,
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[
0.04881791,
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0.01486026,
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[
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[
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[
3.07054249,
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[
3.09041362,
-0.0458060... | [
true,
true,
true
] | Al31GaO48 | Al31GaO48 | A48B31C | [
"Al",
"Ga",
"O"
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0.3875,
0.0125,
0.6
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8,
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8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
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"sg-194"
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PO_1033283536434886189623593 | 10332835364348861896235930734820972191676591848575579230537286943722915430574860806065469272710215211832025991313673065237581271192066208658217093361714130 | 2025-04-17T18:48:22 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.5173 | unknown | 0.118 | null | null | null | null | null | CO_2390743006159561544943588 | 2390743006159561544943588047477702080452787018073313643683446528657791390265664231582020962678074953347852254812080983487787020141515378809516269717363280 | 13185957103062602728819273177102543351347337823619367225999641847757363621896355497261404088654721340243640691696279938883628836738570382480461178329632847 | [
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[
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... | [
true,
true,
true
] | Al8Ga3In5O24 | Al8Ga3In5O24 | A24B8C5D3 | [
"Al",
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0.075,
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] | 40 | 4 | 3 | [
1,
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PO_1083525566322394005892798 | 10835255663223940058927989083405172037840465638997866561027983096214542712194182063873152315046340367716690309854537735715441732494509689718663329123264748 | 2025-04-16T15:18:28 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.2236 | unknown | 0.08204 | null | null | null | null | null | CO_4623014147851547493675187 | 4623014147851547493675187656495932374718844969745346829797676624700170463148224685069862851939828588942661901415991618855300156173930767881598791585925357 | 2384646541687735266692610128870455219254464518357338232385569880345261921535231991272964863598434637264987174779181480160349472360912548954454096984439623 | [
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[
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[
1.41... | [
true,
true,
true
] | Al10Ga6O24 | Al5Ga3O12 | A12B5C3 | [
"Al",
"Ga",
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0.15,
0.6
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[
3.32402086,
-0.002958... | [
true,
true,
true
] | Ga20In12O48 | Ga5In3O12 | A12B5C3 | [
"Ga",
"In",
"O"
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0.25,
0.15,
0.6
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... | 80 | 3 | 3 | [
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1,
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[
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[
3.18388171,
-0.02973404... | [
true,
true,
true
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"In",
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0.1375,
0.2375,
0.025,
0.6
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8,
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[
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[
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... | [
true,
true,
true
] | Al18Ga9In5O48 | Al18Ga9In5O48 | A48B18C9D5 | [
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8,
8,
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... | 80 | 4 | 3 | [
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1,
1
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[
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... | [
true,
true,
true
] | Al12Ga12In8O48 | Al3Ga3In2O12 | A12B3C3D2 | [
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[
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[
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... | [
true,
true,
true
] | Al27Ga3In2O48 | Al27Ga3In2O48 | A48B27C3D2 | [
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"sg-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5209780872692200182819662 | 520978087269220018281966203006121316956674501327488238831277930980032865510727639509237982289626109668487066657902013687172289638123435759331024859044912 | 2025-04-16T18:43:44 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.4873 | unknown | 0.02492 | null | null | null | null | null | CO_5437422050146645902188118 | 543742205014664590218811815029617457567504933427080431544092483414760986564924090648582952350877306745836396788401243857670909970655735819292926453155319 | 7111780218075653694508870434160289817264011325703725824614864705593131784901513582161463301473831816530938181670839226932374669996229364194590516927466500 | [
[
9.91734176,
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[
0.01341275,
8.55835915,
-0.02614677
],
[
0.011251,
0.0262939,
9.15063579
]
] | [
[
1.65639625,
7.24793036,
6.33581569
],
[
6.54238735,
7.28875189,
6.3025752
],
[
3.37025656,
1.29295817,
1.77570896
],
[
8.29075191,
1.2834257,
1.75590871
],
[
0.87093724,
2.97226823,
1.75812795
],
[
5.86592079,
2.98706039,
... | [
true,
true,
true
] | Al21Ga11O48 | Al21Ga11O48 | A48B21C11 | [
"Al",
"Ga",
"O"
] | [
0.2625,
0.1375,
0.6
] | [
31,
31,
31,
13,
13,
31,
13,
31,
13,
31,
13,
31,
31,
13,
13,
31,
31,
13,
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31,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"sg-33"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5211459332799883549768149 | 5211459332799883549768149593273777101765518536167788220925561729357575928869305703290472594247753409582781588625080175295673815947082435257816807331948813 | 2025-04-16T17:35:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 4.5109 | unknown | 0.01468 | null | null | null | null | null | CO_3982105864162108301108729 | 3982105864162108301108729020570638529549782533033371788594758816530377251207590342660577939349260924713764118459503763243465134877152468503612481695798363 | 12332283158201676397532058930707052747812959096796427318716903476619397992407805719852473075705472384982080088092231778849400104956431084761624062803207251 | [
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[
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4.10315,
0.012496
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[
-0.221859,
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13.252859
]
] | [
[
0.012893,
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1.958598
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[
4.815587,
0.168424,
2.049226
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[
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8.58528
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[
4.718818,
0.05407,
8.675722
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[
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11.27049
],
[
4.651252,
0.030799,
11.376345
],
[
-0.035... | [
true,
true,
true
] | Al18Ga6O36 | Al3GaO6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.3,
0.1,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
13,
31,
13,
13,
13,
13,
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31,
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31,
13,
31,
13,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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_5210577477467255184049305 | 521057747746725518404930533493425632647904272495735060189466336444478553786323658414690644944162446370272506531587031159087752131358442563327920601822913 | 2025-04-16T17:17:12 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6914 | unknown | 0.00988 | null | null | null | null | null | CO_4243561638652711254023230 | 4243561638652711254023230181180955806110567717147108317562475565972558093057718883136571450056225073989926574879262439535140099752693827086222933627502311 | 1536827290881405019652179830937345487481070034306053518181177411017171281759372547092470484883728937919901534982281435083039319917029647022687944641810327 | [
[
12.25227325,
0.0015689,
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[
-0.00079548,
3.02502897,
-0.00740915
],
[
-1.39049916,
0.01437386,
5.64353087
]
] | [
[
10.89192851,
0.00358803,
1.148604
],
[
0.03854868,
0.01103792,
4.50088797
],
[
4.76380635,
1.51547414,
1.16454322
],
[
6.15509459,
1.52454748,
4.49713976
],
[
9.34626725,
1.52295601,
3.82049471
],
[
1.54958483,
1.51639696,
... | [
true,
true,
true
] | Al3Ga5O12 | Al3Ga5O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.15,
0.25,
0.6
] | [
31,
31,
13,
31,
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_5225792193420894449796562 | 522579219342089444979656234985042663102374949601675540801412546400699673524105053960997454618744835936196921896079804474318572747379656722286756822448272 | 2025-04-16T21:21:56 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.907 | unknown | 0.04784 | null | null | null | null | null | CO_9448521841800235733676389 | 9448521841800235733676389296620331246755475311561094121013581405490082694298786167159662021841632330902935124435676751765751090108008050849885361174914959 | 13325026046337806661976750698111694901577645158486995535945975584209794117645517376889322541021161380161532070357703446832556181791124365738809879252672105 | [
[
5.02814031,
0.02109123,
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[
-2.53206462,
4.34347744,
-0.00374855
],
[
0.00035688,
0.01183672,
13.53542903
]
] | [
[
0.00021809,
0.00168492,
1.94698357
],
[
0.00016905,
0.0077744,
8.63628332
],
[
0.00014558,
0.01008402,
11.55443911
],
[
-0.00004559,
0.00406958,
4.76713457
],
[
2.50824703,
1.46756314,
6.49183499
],
[
2.5085115,
1.4734655,
... | [
true,
true,
true
] | Al4Ga7InO18 | Al4Ga7InO18 | A18B7C4D | [
"Al",
"Ga",
"In",
"O"
] | [
0.13333333333333333,
0.23333333333333334,
0.03333333333333333,
0.6
] | [
31,
49,
31,
13,
13,
31,
31,
13,
13,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5219287607874569604836544 | 5219287607874569604836544634658226357239463246129474623518627923804052871308094912477897694083250368051536420963672694039006045827003403116267226475552930 | 2025-04-16T18:27:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1917 | unknown | 0.00196 | null | null | null | null | null | CO_4897920205647415841367637 | 4897920205647415841367637615449722101047764602617175166482522184203931439806963689955141862570684234154037548736350654067480034769919574890822785178148389 | 3142965306028918516230264232353906143435084020063820855104054661108131252998782217070829259537529317164097162706843273594102027344549541366970203412628091 | [
[
12.39633021,
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],
[
0.00062519,
3.0612889,
-0.00062325
],
[
-1.37689308,
0.00140569,
5.68992919
]
] | [
[
10.9712004,
-0.00790181,
1.11514675
],
[
0.01213555,
-0.00563035,
4.50574386
],
[
4.85613097,
1.52362692,
1.17287713
],
[
6.25789006,
1.52391375,
4.52557892
],
[
9.45871147,
1.52365197,
3.83707804
],
[
1.54003137,
1.5243345,
... | [
true,
true,
true
] | AlGa7O12 | AlGa7O12 | A12B7C | [
"Al",
"Ga",
"O"
] | [
0.05,
0.35,
0.6
] | [
31,
31,
31,
31,
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_5228715483187187232761782 | 5228715483187187232761782738838815377293671761428855602517042338547088034304412431280481001718909546407951322672317654736743403940694239698209578356113164 | 2025-04-16T16:07:44 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.4688 | unknown | 0.05236 | null | null | null | null | null | CO_4255240275847467335906392 | 4255240275847467335906392089596293126232863005664219843278686809782947000690819600247358459597398991557913679866538311601772253031070580673881074817132620 | 8282236763917811988684476413603295924267114306905972914853007825057493011818049174940415596209718299697209186635508394253479951064345843196700625668720078 | [
[
26.08684,
0.08080565,
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],
[
-0.02099944,
6.50565784,
-0.00154435
],
[
-1.21662423,
0.00301404,
5.93385932
]
] | [
[
11.62350343,
-0.00219569,
1.16900019
],
[
11.5270335,
3.30817984,
1.14252219
],
[
24.70113315,
0.01702729,
1.10223107
],
[
24.69075455,
3.2697934,
1.10391776
],
[
0.22517728,
-0.05252881,
4.70536793
],
[
0.20090723,
3.19630387... | [
true,
true,
true
] | Al7Ga8In17O48 | Al7Ga8In17O48 | A48B17C8D7 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0875,
0.1,
0.2125,
0.6
] | [
49,
13,
31,
31,
13,
13,
31,
49,
31,
31,
13,
49,
49,
13,
13,
31,
49,
13,
49,
49,
49,
49,
31,
49,
49,
49,
49,
49,
49,
31,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 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_5227753250383397638270530 | 5227753250383397638270530641211489668946132444450971613018047383196037682604596097741092828907204509857395175737212069177277520002814917261326126404114760 | 2025-04-16T22:03:29 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.4487 | unknown | 0.02008 | null | null | null | null | null | CO_8510477394729005424393870 | 8510477394729005424393870811293786521592862764837737611333191914280076457558688986853369120216778922543723989652816249992151171751991284650791934028175343 | 4307608578388847572562138803833374351310568170124937056148169263192042374771939342001324334710505326061947462166972386703286589870031305881827208042912455 | [
[
5.069837,
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0.011977
],
[
0.043787,
8.709446,
0.018181
],
[
-0.012714,
-0.028935,
9.364983
]
] | [
[
0.981462,
5.783569,
0.070222
],
[
4.11676,
2.896278,
4.742892
],
[
1.582074,
1.372814,
4.716156
],
[
3.530167,
7.280286,
0.076545
],
[
3.519484,
1.230552,
7.347267
],
[
1.631869,
7.39142,
2.6895
],
[
4.111987,
... | [
true,
true,
true
] | Al3Ga13O24 | Al3Ga13O24 | A24B13C3 | [
"Al",
"Ga",
"O"
] | [
0.075,
0.325,
0.6
] | [
31,
13,
31,
13,
31,
31,
31,
31,
31,
31,
31,
31,
31,
13,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 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_5198889681698312703050272 | 5198889681698312703050272405238016463396407274550157788456291740117490885574279654070371787855899939802902341186876191282585703618513647346705702979690651 | 2025-04-16T15:44:09 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.6065 | unknown | 0.06732 | null | null | null | null | null | CO_4221898953584754456877543 | 4221898953584754456877543452117802714682871812595695776349246834689793926997324990809190394625991911526185296772654684460831074187672387211301301457159246 | 4944075363580251152446700999122305616901568941446600873683817867521922164037207137967194708353270157884562589902456077591765429088677749620443663476179593 | [
[
9.9280995,
0.52632532,
0.23716242
],
[
-2.69027988,
4.15709123,
-0.04911285
],
[
-0.31986233,
-0.09240273,
13.4645585
]
] | [
[
-0.01330929,
-0.02570745,
1.94244679
],
[
4.89436802,
0.22739836,
2.04458792
],
[
-0.16971461,
-0.04407866,
8.59033844
],
[
4.71530496,
0.14906437,
8.77169903
],
[
-0.22009778,
-0.11318197,
11.56526437
],
[
4.63011178,
0.15431... | [
true,
true,
true
] | Al18Ga2In4O36 | Al9GaIn2O18 | A18B9C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.3,
0.03333333333333333,
0.06666666666666667,
0.6
] | [
13,
13,
49,
31,
13,
13,
13,
13,
49,
13,
13,
13,
13,
13,
13,
49,
13,
31,
13,
49,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 60 | 4 | 3 | [
1,
1,
1
] | [
"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_1086705283829810626993021 | 10867052838298106269930216186048085021631975146776805885048631111758919040407008857057228092274330494342471055660261026240390384345614568241407881999747425 | 2025-04-16T19:03:17 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.6705 | unknown | 0.13016 | null | null | null | null | null | CO_1087088863525633784361538 | 10870888635256337843615382135894633847904393762600228253764126050143676132684478235492461762015650493793636073243403738340333873762322085047951869135157628 | 1405030206809851551792096052848261570951121151438450927755399768908954842444064510735585478697498420288552336266537723402828815320091930304918923094505454 | [
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[
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3.00187148,
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[
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14.6463572
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] | [
[
3.05957509,
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3.01252338
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[
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11.8103966
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[
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[
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12.59539636
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[
6.69399786,
-0.33312934,
2.49275324
],
[
1.37749486,
0.25760... | [
true,
true,
true
] | Al7Ga2In7O24 | Al7Ga2In7O24 | A24B7C7D2 | [
"Al",
"Ga",
"In",
"O"
] | [
0.175,
0.05,
0.175,
0.6
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13,
49,
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,
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_1033462316552255749194759 | 10334623165522557491947592686192371032754115347574073298945642133863853654832124969892016096767906954816034322825044499312207279500176417201297513089270516 | 2025-04-16T20:14:25 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.411 | unknown | 0.02868 | null | null | null | null | null | CO_3988818228528134226009116 | 3988818228528134226009116659109039441103107447214456909051144241410880966549424450913782941821496769693978780046340724814382173128152008925383833504887674 | 13032756209485221197276647981311890884996688059198615598241253112837350485067277605078958325040578621675049877749833937014043381275561475933382689336620505 | [
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[
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[
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[
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[
2.47919211,
1.44181681,
6.35288847
],
[
2.48453541,
1.44411169,
... | [
true,
true,
true
] | Al5Ga7O18 | Al5Ga7O18 | A18B7C5 | [
"Al",
"Ga",
"O"
] | [
0.16666666666666666,
0.23333333333333334,
0.6
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31,
31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | 3 | [
1,
1,
1
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"sg-167"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_1033402346982187706494246 | 10334023469821877064942469750704523379494719661600819866403115861707792866791713986157446837815154570402060694740004431340287001050506458754592133641555364 | 2025-04-16T21:51:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.0897 | unknown | 0.11252 | null | null | null | null | null | CO_3819464343191653107858065 | 3819464343191653107858065297488673085748743733075971516516352449563325265255041459089032120728724318177855888963088746087967990991940315073555918373780186 | 185826634473967771561701322751813653182109148473328467255452215830802495338109168508910734877869322712786432909367519801929773797524904426017138314734260 | [
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[
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[
0.08685059,
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[
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[
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[
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[
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[
2.3537141,
7.19923046,
2.33595105
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[
7.17920852,
2.3265298,
2.... | [
true,
true,
true
] | Al18In14O48 | Al9In7O24 | A24B9C7 | [
"Al",
"In",
"O"
] | [
0.225,
0.175,
0.6
] | [
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49,
13,
49,
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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_1086306906181639179235523 | 10863069061816391792355231354434989738655331890923360442325019075001298077556347219979033571113138759911100876207706217912950845581306035019564901921257777 | 2025-04-16T21:30:02 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9278 | unknown | 0.02096 | null | null | null | null | null | CO_6430025657997636737906727 | 6430025657997636737906727856100725524027789829991552512264298713442000972364814023968554167223753067358262396662907534104753467158234989361822774909581994 | 4587072346731898109782391445453015582581181044748657470308154273149543406975010122601902252773883139215905509260542866568940648857134565934094548030098249 | [
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[
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[
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] | [
[
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[
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[
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[
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[
2.55530088,
7.60834773,
2.57597873
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[
7.64510905,
2.54162808,
... | [
true,
true,
true
] | AlGa2In29O48 | AlGa2In29O48 | A48B29C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.0125,
0.025,
0.3625,
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,
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_1086361861094455257575261 | 10863618610944552575752611895406189972517018562594305503600800936928026983353806060108125838591996091340126389523848972330476979106939056026462537792861754 | 2025-04-17T18:16:17 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3091 | unknown | 0.05368 | null | null | null | null | null | CO_4670672630516631205914057 | 4670672630516631205914057345502700227842476536963203395128231330199466611156204850563813823686846768252539292703900895547600416441732176881078879636153957 | 4769614539297013594562395884849024180134792156381101962736198273516348032574281098021356856951144111828684664698435216920960074402838724924611048279300685 | [
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[
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4.40899743,
0.00369458
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[
0.01954885,
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[
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[
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8.93360552
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[
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[
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[
2.55514891,
1.48987863,
6.50729995
],
[
2.56487162,
1.48988174... | [
true,
true,
true
] | Al2Ga8In2O18 | AlGa4InO9 | A9B4CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.06666666666666667,
0.26666666666666666,
0.06666666666666667,
0.6
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31,
31,
31,
31,
31,
49,
31,
13,
13,
31,
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
] | 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_1033928341470296991612039 | 10339283414702969916120390636526177349848737993057389437614398643606163547078751309873065109269573016304417654290717530064093128280082126221144574857999362 | 2025-04-16T18:49:16 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.0493 | unknown | 0.01872 | null | null | null | null | null | CO_8722091449113057961756100 | 8722091449113057961756100390990896726976188970996121803872235074628319310759310599360297677174702052782035508576347826722605648649066959815357310259909727 | 10204188178830232033446270313744248228860688476436123596600441652634893346976872890019533799955369667539040760772710592647047998098638726539223012729356090 | [
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[
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0.002368
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[
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5.76995
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[
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[
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4.66146
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[
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[
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4.498853
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[
9.708365,
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3.919663
],
[
1.559868,
1.53472,
1.855119
],
[
3.39165,
... | [
true,
true,
true
] | AlGa6InO12 | AlGa6InO12 | A12B6CD | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.3,
0.05,
0.6
] | [
13,
31,
31,
31,
49,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"sg-12"
] | null | data/MD/0818/MD_8971123915224790780050818.json | null | null | null | {"input": {"band-gap": {"value": "tight"}}, "hash": "897112391522479078005081825423581428423727767536302739485007213427119013770078192004135667245475481965910082775139972640517966207403207876612736112382606", "id": "MD_8971123915224790780050818"} |
PO_5261231316585953507894079 | 5261231316585953507894079515318176154645325316962924181270709145121062263203255188519055168483196447669539011008596211768049439596284026861023691767021623 | 2025-04-16T21:21:56 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.3286 | unknown | 0.044 | null | null | null | null | null | CO_1274542448451830520183814 | 12745424484518305201838142162589475186169937672638688832598471762876179720128395854761973303915043000325560378381689169759992631255744311417873281252223494 | 13026995850943048708128803099944556779017255158009930892433743281166222391620858112297003141566374525493344326269319522510972636371635699928410888476831753 | [
[
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[
0.03494779,
9.20742316,
0.0397858
],
[
0.04808447,
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9.18668997
]
] | [
[
6.94888389,
2.24502412,
6.84386706
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[
2.35284139,
6.85015718,
6.90981809
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[
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[
6.95801862,
6.8337983,
6.8960413
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[
2.33399774,
6.87950728,
2.32869796
],
[
6.94334495,
2.25932787,
2... | [
true,
true,
true
] | Al16Ga16O48 | AlGaO3 | A3BC | [
"Al",
"Ga",
"O"
] | [
0.2,
0.2,
0.6
] | [
31,
31,
31,
13,
31,
13,
31,
13,
31,
31,
31,
13,
13,
13,
13,
13,
31,
31,
31,
31,
13,
13,
13,
13,
31,
31,
31,
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13,
13,
13,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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_5235324511963231161273314 | 5235324511963231161273314943266680946587708133219724204721632540287822613445974592150381352072608909506742083846022595225658300567940209794099096977379210 | 2025-04-16T16:25:12 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.875 | unknown | 0.045 | null | null | null | null | null | CO_4942978671152434902306463 | 494297867115243490230646320852164371650910816170813034110355887251845439329194512223384018578012221585863412224608977086746687603425003311107564494381142 | 356741133894424399875845361670712136154992551707869776075021328411517077762145271296302714196497876782276460278325876917826201231928233764002914083711988 | [
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[
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10.10147298,
0.01192761
],
[
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0.04114857,
10.05899377
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] | [
[
7.5793331,
2.55040674,
7.47616262
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[
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7.61310007
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[
7.54778885,
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[
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7.53829287,
7.63175939
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[
2.43133679,
7.63995051,
2.42537559
],
[
7.57463649,
2.53888847,
... | [
true,
true,
true
] | Al5In27O48 | Al5In27O48 | A48B27C5 | [
"Al",
"In",
"O"
] | [
0.0625,
0.3375,
0.6
] | [
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49,
49,
49,
13,
49,
49,
49,
49,
13,
13,
49,
49,
49,
49,
49,
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49,
49,
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49,
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49,
49,
49,
49,
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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"
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PO_5235872877209729025588777 | 5235872877209729025588777004451545325777538567994126957546462094894236984752267033889201811710333790153934747271908483943869461464036089222883899227295691 | 2025-04-16T17:08:59 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.4264 | unknown | 0.0138 | null | null | null | null | null | CO_1088783122118124986860547 | 10887831221181249868605476607340083536046862490041529210758490205414518677062046399646197324189369285822860270342322628156725119317057602071334044647245243 | 12983678510227972759939067736593323766565649307905316647600122164176066814006873803638803126310044781183614964229364277518686691567465333517451985075413452 | [
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8.52930637,
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[
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2... | [
true,
true,
true
] | Al10Ga6O24 | Al5Ga3O12 | A12B5C3 | [
"Al",
"Ga",
"O"
] | [
0.25,
0.15,
0.6
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8,
8,
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8,
8,
8,
8,
8
] | 40 | 3 | 3 | [
1,
1,
1
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PO_5244206518934709874987336 | 5244206518934709874987336961527944240885815036321167856694799292519038806011784667080528630271585013596873681658334585975062340542734656342719467610480500 | 2025-04-17T17:45:49 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.1435 | unknown | 0.04128 | null | null | null | null | null | CO_1003135318321407868651482 | 10031353183214078686514821387208292016018696953478270178778385537305387223925074287791927026563309813871236592055221083772195455593082804912901631155208038 | 12864838460155738757836792113688258712980522557703177531898693507919581273441779338798724755770137603858338367345085615422362438704314555286395376297368770 | [
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[
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11.687527
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[
4.423707,
0.797142,
11.934589
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[
-0.29572... | [
true,
true,
true
] | Ga22In2O36 | Ga11InO18 | A18B11C | [
"Ga",
"In",
"O"
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0.36666666666666664,
0.03333333333333333,
0.6
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49,
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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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PO_5245595909227514929187521 | 5245595909227514929187521847073500746069358248422001001559827566780406923232122375424536352484934664832080052533794754131232380385298249342277640289110199 | 2025-04-16T16:54:22 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.6141 | unknown | 0.08168 | null | null | null | null | null | CO_1388153625035920811725764 | 1388153625035920811725764315024024133972340229626627121692412638284549761548079876651501063864687673925431504916676037246498531252230886693410122974552332 | 9601794332674579749445856740546656494375918758753334959403519928481710906620397363822382770028041246962520439414703097874962162331486771212365902881542916 | [
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[
0.08266775,
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[
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7.05105324,
2.30906762
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[
7.05603967,
2.25526074,
2... | [
true,
true,
true
] | Al16Ga10In6O48 | Al8Ga5In3O24 | A24B8C5D3 | [
"Al",
"Ga",
"In",
"O"
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0.2,
0.125,
0.075,
0.6
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8,
8,
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8,
8,
8,
... | 80 | 4 | 3 | [
1,
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1
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PO_5249107519976330024500633 | 5249107519976330024500633046697107615899076232611958451158839104423319095347646399795531603535441123279594969038312761500674395646695698543793093878645517 | 2025-04-16T17:45:47 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 0.9171 | unknown | 0.10056 | null | null | null | null | null | CO_1087802564621642219436843 | 10878025646216422194368436227712738890048282923300261449928982067239387751029738638410854594034991569684540061856364367008736006604273511158822235142778175 | 13352340587694655442139561658639269479125906784219636231644857564219697952717488030380412991640252717876362917177394003395876374132858475910617059720395225 | [
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9.48325673,
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[
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[
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[
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[
3.74685409,
1.59741677,
7.75208754
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[
1.7524511,
8.01521119,
... | [
true,
true,
true
] | Al2GaIn13O24 | Al2GaIn13O24 | A24B13C2D | [
"Al",
"Ga",
"In",
"O"
] | [
0.05,
0.025,
0.325,
0.6
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8,
8,
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8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"sg-33"
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[
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14.04444825
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[
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13.41438014
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[
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[
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[
1.447301,
4.32328225,
2.22558717
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[
2.97034922,
1.72746124,
... | [
true,
true,
true
] | Al12In4O24 | Al3InO6 | A6B3C | [
"Al",
"In",
"O"
] | [
0.3,
0.1,
0.6
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13,
13,
49,
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8,
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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"} |
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[
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[
0.049201,
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[
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[
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[
6.816581,
2.304225,
2.229804
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[
2.284577,
... | [
true,
true,
true
] | Al24Ga8O48 | Al3GaO6 | A6B3C | [
"Al",
"Ga",
"O"
] | [
0.3,
0.1,
0.6
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13,
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8,
8,
8,
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8,
8,
8,
8,
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1,
1,
1
] | [
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[
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13.90683841
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3.47643006
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[
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[
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[
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3.14690617,
10.45952063
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[
3.56812596,
-0.09514958... | [
true,
true,
true
] | Ga9In3O18 | Ga3InO6 | A6B3C | [
"Ga",
"In",
"O"
] | [
0.3,
0.1,
0.6
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8,
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8,
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8,
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8,
8,
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49,
31,
31,
31,
31,
31,
31,
31,
31,
49,
49,
31
] | 30 | 3 | 3 | [
1,
1,
1
] | [
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[
0.10419972,
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[
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[
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[
2.37304099,
7.10661506,
2.27133577
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[
7.02614201,
2.40103609,
... | [
true,
true,
true
] | Al17Ga7In8O48 | Al17Ga7In8O48 | A48B17C8D7 | [
"Al",
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"In",
"O"
] | [
0.2125,
0.0875,
0.1,
0.6
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49,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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... | 80 | 4 | 3 | [
1,
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PO_5241263435963016405176299 | 5241263435963016405176299236197236706823779193540454558349827581253736752944360782298178973118119841884481733889621858216561638747743875122888290501896960 | 2025-04-16T21:23:51 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.5331 | unknown | 0.07264 | null | null | null | null | null | CO_1635470760413211728325061 | 1635470760413211728325061000568327802465539712869295614104751323801255549341937788497235230849130368281719606007386021384657093058983897382223659621311177 | 4734821631057312662842651998129596222621003849528816651842609768328950657791467672503605257970491382021783756973373361129430347097941579023830217357307682 | [
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[
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[
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true,
true,
true
] | Al13Ga3O24 | Al13Ga3O24 | A24B13C3 | [
"Al",
"Ga",
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0.325,
0.075,
0.6
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1,
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[
0.99397164,
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true,
true,
true
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true,
true
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true,
true,
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[
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3.1500217... | [
true,
true,
true
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[
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true,
true,
true
] | Al7Ga5In20O48 | Al7Ga5In20O48 | A48B20C7D5 | [
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true,
true,
true
] | Al11Ga5O24 | Al11Ga5O24 | A24B11C5 | [
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true,
true
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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"} |
PO_1035127566400398035601838 | 10351275664003980356018389000470908804310564261687121258579863515655591652629098161758330614939147376458218901788178743638811193902006083390619860753916613 | 2025-04-16T15:43:48 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.3769 | unknown | 0.03344 | null | null | null | null | null | CO_7259253513831196137439536 | 7259253513831196137439536513843645160152223341458903835297052643311347533236222667549980693686569009077851741519358336406292261184839417099980514523893497 | 10029098468731722480328513783008119101775941923057243120135739177867271558663588552104075696044359655984915159243321882535278716346727115876009032119185592 | [
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3.4289086,
0.02526708,
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[
1.75483069,
0.0080625,
... | [
true,
true,
true
] | Al8Ga8O24 | AlGaO3 | A3BC | [
"Al",
"Ga",
"O"
] | [
0.2,
0.2,
0.6
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31,
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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_5269795408449010570979503 | 5269795408449010570979503781020729091903979650177000874895884229353041626657429264065049694424333510942312211251615026816498733537974781778852643550694583 | 2025-04-16T20:16:22 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.0517 | unknown | 0.03724 | null | null | null | null | null | CO_1162819100900002531991952 | 11628191009000025319919521095300846722462332816056104810045521423022191338693128322097375873041211277313629206644518164384193569710748837773311640154791460 | 3400982726074973555252072880473167337320025649326905720517348855164393934453991325543338349788356841158698251172526911245586445640993358025631287176771307 | [
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10.06267406,
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[
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8.63832368,
0.0171874
],
[
0.03607098,
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9.25206651
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[
1.61524052,
7.28912611,
6.41671129
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[
6.67228842,
7.28568717,
6.48903267
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[
3.38051471,
1.30817114,
1.76920533
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[
8.41652124,
1.3062519,
1.86003029
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[
0.89839379,
3.00315199,
1.8077571
],
[
5.92626673,
2.98106728,
... | [
true,
true,
true
] | Al16Ga15InO48 | Al16Ga15InO48 | A48B16C15D | [
"Al",
"Ga",
"In",
"O"
] | [
0.2,
0.1875,
0.0125,
0.6
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13,
13,
13,
13,
31,
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31,
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49,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-33"
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PO_5267019936878399302188338 | 5267019936878399302188338866183369577541131394500587897288183587186518269945883024580019334709124819790957177905485421293951872135864243334154274615994705 | 2025-04-16T21:29:37 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 2.9493 | unknown | 0.11572 | null | null | null | null | null | CO_3510949362949920354418930 | 3510949362949920354418930676203697656470090942900369028815637503717605273180304143824328472234527492230056365127486176132253116134186621469089984014409977 | 5139149094969481250995135800947524120839323019850252761645678085928752019171906088000505770183297949708382585028923913236167394342251296127202650194053287 | [
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[
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5.461587,
0.001852
],
[
0.049227,
0.00603,
23.605401
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0.01696,
0.016141,
5.881287
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[
0.020004,
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17.76753
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[
4.727005,
2.645557,
5.851482
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[
4.750646,
2.632124,
17.797197
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[
3.120106,
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5.880071
],
[
3.16278,
-0.049083,
17.758014
],
[
1.60638... | [
true,
true,
true
] | Al23Ga6In3O48 | Al23Ga6In3O48 | A48B23C6D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.2875,
0.075,
0.0375,
0.6
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13,
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49,
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31,
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31,
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8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 4 | 3 | [
1,
1,
1
] | [
"sg-194"
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PO_5273153117086888636131128 | 527315311708688863613112808074816427931500540571895686598519856833007232250019684248994290383136126469978652698592283133034966801020177487971237965971832 | 2025-04-16T15:43:48 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 1.0025 | unknown | 0.11828 | null | null | null | null | null | CO_3691586679774837974500408 | 3691586679774837974500408798873610030676707332653292670294851963694794624117984954443202909816303945966557242785102566249308142888824214654798879531127863 | 7491893801570190718433686987962285508492365166288117418249249085236320621216784524724926530728824590395636567357693423290312038686956195083129702573809018 | [
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[
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5.99203839,
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[
0.14786226,
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24.47753922
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] | [
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0.19217793,
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5.91793078
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[
0.55413367,
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18.19091555
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[
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[
4.48127704,
2.38780944,
18.243835
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[
3.3428506,
0.05592856,
6.03782681
],
[
3.78675603,
-0.70533596,
... | [
true,
true,
true
] | Al3Ga15In14O48 | Al3Ga15In14O48 | A48B15C14D3 | [
"Al",
"Ga",
"In",
"O"
] | [
0.0375,
0.1875,
0.175,
0.6
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31,
31,
49,
31,
31,
31,
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,
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_5278909149149466047144605 | 5278909149149466047144605273360932408343437170588772890951026919228039182481907034796299401903777745584966734500367089593907352871793659533625843607684067 | 2025-04-16T21:28:46 | DS_of1clsgf4nab_0 | 1 | FHI-aims | DFT-PBE | null | [] | [] | null | 3.9718 | unknown | 0.02088 | null | null | null | null | null | CO_5723307838736981806368495 | 5723307838736981806368495313560546597130035865383618879170731359590233728111057056672175393737141786078689537873757580734839911224020269257936519265812564 | 306583518493570374233594223450576480268926078829928595492453733387754420168682817662226054415405422391763749099709186347062680208078299131446208759851136 | [
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0.02016699,
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[
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4.2452904,
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[
-0.01251552,
0.01543405,
13.34775047
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] | [
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0.0023033,
2.00403157
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[
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0.00992337,
8.54904163
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[
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0.01311543,
11.41563227
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[
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4.73297522
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[
2.44515566,
1.43606541,
6.4284355
],
[
2.43939723,
1.44355709,... | [
true,
true,
true
] | Al7Ga5O18 | Al7Ga5O18 | A18B7C5 | [
"Al",
"Ga",
"O"
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0.23333333333333334,
0.16666666666666666,
0.6
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31,
31,
13,
13,
13,
13,
31,
13,
31,
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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"} |