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_6964546656601358925350725 | 6964546656601358925350725564898686967442843758290575779143280611303519148762601112612955491969688880841463235748967392991607861391813340267313810330312376 | 2025-04-16T20:33:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.217976 | [
[
0.05119904,
-0.05119904,
0
],
[
-0.05119904,
0.05119904,
0
],
[
-0.00194507,
0.01597961,
14.04966038
],
[
0.00194507,
-0.01597961,
-14.04966038
],
[
0.01597961,
-0.00194507,
14.04966038
],
[
-0.01597961,
0.00194507,
-14.04... | [] | null | null | null | null | null | null | 14.04967 | 9.390582 | null | CO_4403137037947085926780468 | 4403137037947085926780468942753750361559077963802920171513706507464752940478474514751542354566298184060520877871340946508737293754507312545273787998952460 | 11670759721195074335850195417257864265080647291945892501835792076913567105315368863599637093681771196771425594594016536786272837957018074310338017198586034 | [
[
3.69020632,
0,
0
],
[
0.18438718,
3.68559683,
0
],
[
-1.93732951,
-1.84282958,
4.71099736
]
] | [
[
0.13814131,
2.76433758,
1.17774921
],
[
1.7991222,
-0.92157077,
3.53324789
],
[
0.04613561,
0.92139318,
0.76738295
],
[
1.89112774,
0.92137353,
3.94361421
],
[
-0.04611741,
-0.92137587,
3.12288163
],
[
1.98338077,
2.76414252,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6472"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6974751515535023009896401 | 6974751515535023009896401143687760045246974825901328255231001452530418459325502694768378428892039949186349162723377417405145932901056513611433825904473031 | 2025-04-16T18:42:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.995373 | [
[
28.19859878,
-2.67695003,
1.90957153
],
[
27.30237573,
5.88352235,
-15.21857935
],
[
-5.84868769,
5.63502661,
-29.67018591
],
[
-6.71160101,
-2.1026491,
2.60918361
],
[
7.54517883,
-2.79159895,
-27.37719452
],
[
25.74809891,
-... | [] | null | null | null | null | null | null | 60.240984 | 34.97569 | null | CO_6293530061028765256810322 | 6293530061028765256810322432226127075619032250565433593372963168145858229401025528347566857755661149494265981425140065346735694543848167791984630206543638 | 10276883389363223925507838959039314111643994003078583831806730327908416239956907023698558443203471691445571895693087136270029211426663830059867830357550761 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.70018099,
3.38057102,
3.303635
],
[
3.58397802,
2.24966801,
5.92265698
],
[
4.44290102,
2.24031798,
1.193739
],
[
0.78605899,
3.28241398,
8.131291
],
[
1.80892702,
0.637638,
1.304232
],
[
3.19332699,
5.01515901,
8.094187... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2163"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6970787819439201513192948 | 6970787819439201513192948044018553566872165879202133599501582006367012068299518027275559185188151038159672724376526955500018462854571269231064772020280649 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.047903 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
10.13310763,
10.13310763
],
[
0,
-10.13310763,
-10.13310763
],
[
0,
-10.14218181,
10.14218181
],
[
0,
10.14218181,
-10.14218181
]
] | [] | null | null | null | null | null | null | 14.343211 | 9.557863 | null | CO_1080754039285799958397769 | 1080754039285799958397769083788493329482586090295972676607797313702208365455192552837498351852069909934447068754807059252671970932393896969466083934126195 | 11425272784686985381634129436909751004298771578042341473497405563835638406232051681892771232931449239288394693523556255041178558141464481893383905891953985 | [
[
2.87780829,
0,
0
],
[
0,
4.50909415,
0
],
[
0,
-0.00005852,
4.50909415
]
] | [
[
1.43890409,
2.25451777,
2.25454703
],
[
0,
0,
0
],
[
1.43890409,
0.87874462,
0.87875603
],
[
1.43890409,
3.63029091,
3.63033803
],
[
0,
1.37574942,
3.13330397
],
[
0,
3.13328611,
1.37579008
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1897"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6968353749288389719110459 | 6968353749288389719110459580668522192848300316668015743422863076716755036728635923733419815622415718744666367837012383556672715072028645789845020273771448 | 2025-04-16T16:54:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.447898 | [
[
21.93064214,
29.43334617,
-13.30015758
],
[
-74.20788946,
-15.19613512,
-51.76816637
],
[
-13.46188465,
8.24317483,
30.82052277
],
[
-11.81486462,
-18.34607918,
58.74744688
],
[
45.25456139,
36.82120564,
62.35462903
],
[
55.131400... | [] | null | null | null | null | null | null | 120.037897 | 62.655973 | null | CO_8815580550040078866639284 | 8815580550040078866639284492287448202223908574944809911062759006593159100386399368984085440473547009140289085840343170450845858441732170569435965383817568 | 323406465560541985059073281556451873110903969389035110914931665969959365944469535268464459346324570519671552139615194114668719589190680160538165256288488 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.64747601,
6.54373401,
1.34910602
],
[
3.87824402,
2.90601698,
1.31817598
],
[
-0.05272701,
6.614289,
1.10450299
],
[
0.12835401,
2.94199098,
1.08885199
],
[
5.77030421,
2.85696225,
3.48935483
],
[
5.71875922,
-0.95979878,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5053"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6975108673045548441708074 | 6975108673045548441708074577526134300464382730133508981645537456639414791835928480760014673623639571420517975185898202842006441290059725033047703755724696 | 2025-04-16T17:12:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.165918 | [
[
-0.01052237,
0.01052237,
0
],
[
0.01052237,
-0.01052237,
0
],
[
-0.01092836,
-0.01491619,
-13.4872043
],
[
0.01092836,
0.01491619,
13.4872043
],
[
-0.01491619,
-0.01092836,
-13.4872043
],
[
0.01491619,
0.01092836,
13.48720... | [] | null | null | null | null | null | null | 13.487217 | 8.996438 | null | CO_1272800010879662899484926 | 12728000108796628994849264250666084747068630547935400367264361696136517640033392578713280551118690387829469043616377280336764729189297740921738627759185840 | 7978889933404019220243761714028893920487737751990351857609244645498407848401677827724844879170698426779181743582813866211049636652908331855406401950061882 | [
[
3.89010529,
0,
0
],
[
0.58024333,
3.84658769,
0
],
[
-2.23520937,
-1.92332401,
4.9787417
]
] | [
[
0.43504104,
2.88508779,
1.24468515
],
[
1.80009863,
-0.96182376,
3.734056
],
[
0.14510175,
0.96164117,
0.81099621
],
[
2.09003774,
0.96162271,
4.16774495
],
[
-0.14507795,
-0.96162069,
3.30036706
],
[
2.38021739,
2.88488457,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6555"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243179943194079339236758 | 12431799431940793392367588495823339575515235025325363161617712836026794341878592816081680898551179882381190824333331101801036014704072173466637892873185817 | 2025-04-16T20:48:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.075546 | [
[
-46.94068418,
7.46306276,
38.09635677
],
[
7.20400982,
-3.46089591,
20.99794739
],
[
50.36439464,
14.16396643,
-13.8640058
],
[
-45.3766684,
-21.79229673,
4.16372629
],
[
-33.88929526,
13.05434843,
-29.87694864
],
[
-31.66322374,
... | [] | null | null | null | null | null | null | 103.968612 | 42.0988 | null | CO_4724939921213240402134729 | 4724939921213240402134729166290925114757706802486087517166893777315371105852642951761367272250374599053449429598425470595935660784660113157478980455723597 | 3782491193344969831818070255068566203177219002892266192829038406503638114538284125519986157956620670286668327261513796566915480307621197162467495195351027 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.849265,
6.61435399,
1.19982702
],
[
3.78766099,
2.70323202,
1.18161798
],
[
-0.11823598,
6.69977198,
1.139038
],
[
0.00257101,
2.90247202,
1.19055102
],
[
5.70059923,
2.87022121,
3.7010578
],
[
5.83741822,
-0.83166476,
3... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6019"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243200543395530777431841 | 12432005433955307774318415541937972225011702931782887723822369739993245741522435123844135778706532175375075596523618873716795672517363129520183316601218245 | 2025-04-16T16:08:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.359187 | [
[
11.85676553,
-23.10571088,
-17.98773407
],
[
12.63813667,
5.02805297,
-0.91120918
],
[
-0.82156508,
-4.57969314,
34.4566347
],
[
-33.60686039,
8.76583562,
-34.89922245
],
[
18.88096251,
9.65651735,
16.26865857
],
[
-30.18057519,
... | [] | null | null | null | null | null | null | 70.32341 | 34.378907 | null | CO_5087592800056007975750523 | 5087592800056007975750523167702050979258162112682854451590208606044121414261159086742161346142356805038285524234453708754872806280905844166791562432180909 | 9471192641267535048405976055372511902465582354780300352539751627371189956430619846977478294697847021670781721801993781766524773920004079739010425878149673 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70255902,
6.85163399,
1.20985202
],
[
3.77077902,
2.925448,
1.135321
],
[
-0.092019,
6.50356401,
1.03359102
],
[
0.01261701,
2.67131099,
1.27583301
],
[
5.62654622,
2.72126422,
3.5401078
],
[
-1.4390298,
-0.96488777,
3.7... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5593"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243835258593595965423742 | 124383525859359596542374209657435549560678096152635955035347823741898225596007849576639618521055867102617691030111090471298040874163007278402079297699752 | 2025-04-16T20:21:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.363502 | [
[
-20.02959212,
-1.38835893,
1.54963129
],
[
-3.76916826,
-14.42982004,
-32.93832589
],
[
-2.29314541,
9.87136076,
25.1133849
],
[
-6.60183545,
4.46780781,
24.4706389
],
[
42.51640751,
-50.50581848,
-14.2702756
],
[
37.192305,
3... | [] | null | null | null | null | null | null | 96.953885 | 46.691889 | null | CO_6127075993777571327527512 | 6127075993777571327527512209188261115825386867475931849800362821496024253023300302755241229746362689348732702157313627114864194497549163501716957069155484 | 7586710334805468525739271539071172040599901713115890341905118755437268641870180642208027017651462810780688320730015948622806577536843261997435084505445489 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.864331,
6.59891201,
1.18914097
],
[
3.74271199,
2.829488,
1.31307497
],
[
0.11155099,
6.78416199,
1.14059103
],
[
-0.01281202,
2.93759299,
1.19519497
],
[
5.63996822,
2.99858924,
3.67391784
],
[
5.7197002,
-0.93561379,
3... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5394"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243744363414548228709744 | 12437443634145482287097448957590265631257646729204611653521025473702651234914973699500876139543765005389614926366919163940236277736766503459735182732861365 | 2025-04-16T18:46:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,929.186963 | [
[
-10.27982761,
45.10707187,
-34.34768766
],
[
10.27982761,
-45.10707187,
34.34768766
],
[
-10.24671381,
-45.118105,
34.40466585
],
[
10.24671381,
45.118105,
-34.40466585
],
[
-10.27982761,
45.10707187,
34.34768766
],
[
10.27982761,... | [] | null | null | null | null | null | null | 117.106416 | 75.715673 | null | CO_1195074683235361730935651 | 11950746832353617309356511733396538827997861681242645192608503855741332132130727326239188273854770010142839267306620398286375554129164446541910667314630260 | 1957972625097792821713857904543426019907217663672037424325333789248647167743884521940502077401145989474649857205748508614690781133271365207442273787440303 | [
[
6.5602662,
0,
0
],
[
0.00002308,
3.75959618,
0
],
[
0,
0,
9.92513444
]
] | [
[
2.37779473,
2.22793333,
3.68215422
],
[
4.18249471,
1.53166316,
6.24298063
],
[
5.6578154,
1.53166449,
1.28037358
],
[
0.90247403,
2.22793211,
8.64476137
],
[
2.37778329,
0.34813529,
1.28041336
],
[
4.18250614,
3.4114613,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4334"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243698725244903338229894 | 1243698725244903338229894386322932918256788313506728486004129836995724013992638257075959420890235905311607200755261340700907458552662839293463644925242168 | 2025-04-16T20:40:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.360165 | [
[
-16.39093348,
-25.17277674,
127.64170722
],
[
1.63330032,
12.90324169,
-88.61898018
],
[
35.67534642,
-2.15447101,
-55.37657276
],
[
-40.67314033,
21.13655865,
50.00474828
],
[
-57.39842854,
25.04088887,
-81.37132057
],
[
-11.2072... | [] | null | null | null | null | null | null | 131.128703 | 56.965181 | null | CO_9533187319647278323705150 | 953318731964727832370515038715709731118884835797869312517543959214112052452055266731803408404523031722651737639015939063731002900084306369352321685482985 | 4857805245214417475608607304571529549477163558788217746708816644139677762407415012295710302465398433069615370680555397840686244070850897907285676309164102 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.889291,
3.22942699,
3.42895999
],
[
3.38311102,
2.257929,
5.95614099
],
[
4.27879601,
2.15363001,
1.47813801
],
[
0.850485,
3.42078299,
7.79482598
],
[
2.04927298,
0.30479398,
1.434366
],
[
3.26787299,
5.16150398,
7.9678... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2552"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243687813773716089665015 | 12436878137737160896650157951334583574031179982386484859137251264165297672197404459655486341509184990267432199494310629914438632249697163928738522566601260 | 2025-04-16T18:47:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.169234 | [
[
12.14734422,
-65.25243239,
3.86135881
],
[
17.71703194,
4.12444175,
-66.62991193
],
[
-22.48811663,
13.34006471,
-0.04574207
],
[
4.32437605,
-33.02548614,
-33.14499746
],
[
54.69370303,
5.18799605,
81.47939277
],
[
-54.50508187,
... | [] | null | null | null | null | null | null | 98.271094 | 51.10525 | null | CO_9840973337912866458147626 | 9840973337912866458147626373456653007145411237160435111217689851047692443473636485847221117007644043250458769449544121040976807321723615605732407152571470 | 12342963379245644522149839026508703370658855738663030446925717506401724998687984408760582326743151309997338915132999174838700592590604598215969299526787193 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.67896699,
7.26309301,
2.12261398
],
[
4.320415,
2.25697002,
2.55473901
],
[
1.47313299,
6.87077899,
2.42012997
],
[
1.35729498,
2.50524401,
2.13817698
],
[
2.94872799,
4.547638,
4.53645802
],
[
3.15036902,
9.09404699,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_865"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1243659978355724885775116 | 12436599783557248857751161853577264968749392281259102783275438912565011003591515583009528018204856714140010330158410605766916452365257935634611573243271056 | 2025-04-16T17:11:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.713402 | [
[
38.14204986,
-7.45694101,
-23.81904974
],
[
-6.8123411,
-5.38609005,
-5.45560561
],
[
-35.97692341,
-7.9883685,
-44.42917638
],
[
-6.3437828,
-14.60581267,
30.53802477
],
[
-66.77168543,
56.22617917,
-7.83419015
],
[
9.91212832,
... | [] | null | null | null | null | null | null | 90.209913 | 54.451421 | null | CO_1046371843872875592541801 | 10463718438728755925418013323640496150990555699106108713179293002631353438277987170768654240766801309333407010592164623360329347195021193212052006557935027 | 10475964918165006365264566895031711578801666136397745734503751477783938741232720878690685064676504783977088293350507877640887343123336516664093434354626312 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.753303,
6.63172597,
1.28396202
],
[
3.748876,
2.87737299,
1.20661102
],
[
0.12767301,
6.69374798,
1.29112502
],
[
-0.02523699,
2.96443598,
1.10459401
],
[
5.73502322,
2.83939224,
3.6500748
],
[
5.84470923,
-0.8912498,
3.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4757"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244064288094292686219615 | 12440642880942926862196157311192201389280557590046652116275545874448789188433903358800255070009001589110520115251708089956307414735865852660304371251994441 | 2025-04-16T15:44:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.837588 | [
[
13.20154434,
22.50467694,
-4.66476137
],
[
9.85214191,
1.62193847,
12.15872729
],
[
4.28195731,
7.57913891,
-6.65343341
],
[
-3.75089391,
-14.77178662,
3.40947293
],
[
-4.3098585,
-5.31539922,
11.22879586
],
[
-16.48963081,
-2... | [] | null | null | null | null | null | null | 62.274469 | 27.127956 | null | CO_9545251432029672035785767 | 9545251432029672035785767423404536628465113653968833205412968940635788061068642311158645447131501571817194640434483869198884386097732036889673420997986656 | 13213100021820511564498792896961200321584422973248911572888756917718358156125625602745852480786348723725745244382065784708327542247584175425829356425476930 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49677999,
6.92492499,
2.296678
],
[
4.44242502,
2.309302,
2.33916501
],
[
1.46321002,
7.03434202,
2.33735602
],
[
1.44324999,
2.37382802,
2.31416101
],
[
2.967866,
4.61567501,
0.06776998
],
[
3.00282303,
0.023496,
4.6186... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_757"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244039879930231002511618 | 1244039879930231002511618406270356016716983862977594582490425606379674949815436446041416363801735315821484305004139429979111563755965265682940726562552434 | 2025-04-16T17:39:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.632256 | [
[
10.16609518,
16.83709653,
13.10232917
],
[
1.53053815,
27.35199379,
11.68996599
],
[
59.44151083,
-24.94908309,
-14.30969293
],
[
30.55233932,
2.66521022,
-16.00545671
],
[
6.91273153,
32.98156315,
31.74421327
],
[
3.21486988,
... | [] | null | null | null | null | null | null | 99.999142 | 33.973222 | null | CO_6421306701086439394684903 | 6421306701086439394684903088499556195033414382121557943645712507500897106002423165207518588161984032400256442863454739592315477674325310767069357338346326 | 8213516547242653841045188042749072994941505238293052027989433539189794437629070977120597223101629487433134369622054925898373959555141390422555294510738582 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.87434645,
4.76563945,
6.14473061
],
[
3.79945,
6.67851202,
1.22284602
],
[
1.82618646,
0.85570046,
6.11035562
],
[
3.70969397,
2.779556,
1.22338901
],
[
-1.96124852,
4.61477546,
6.0078016
],
[
0.00872502,
6.65905798,
1.1... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7659"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6980771384729599395248643 | 6980771384729599395248643418676766109515355619968581617179851209346914352836314757498174378171712286666172649316977930901939316155827883181996740418040195 | 2025-04-16T15:42:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.788696 | [
[
-14.87012721,
-13.45077451,
1.57289403
],
[
20.27554115,
35.23920913,
28.38605149
],
[
14.22472973,
-34.50390197,
-22.2584343
],
[
-11.41362484,
46.57018646,
64.92002272
],
[
21.82351418,
36.20589226,
-18.50709276
],
[
4.07130472,... | [] | null | null | null | null | null | null | 80.707264 | 36.912638 | null | CO_3882821181209959652115007 | 3882821181209959652115007513899812466782139665280635803207353945837064319452308289226253698322224506101616642558286288234931272770996472471525740736825335 | 7691700145672945830213735073849575416694885282545258492312402969954269947061743976925323530563813850761219494148798802185323402119799926835607817020811074 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84265299,
6.64063197,
1.113343
],
[
3.74721899,
2.76592,
1.197
],
[
0.00318798,
6.73914398,
1.24220899
],
[
-0.089663,
2.735542,
1.209382
],
[
5.66313221,
2.79200521,
3.77508181
],
[
5.71178921,
-0.88498778,
3.55871881
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5404"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6980095924460369859278338 | 6980095924460369859278338293994212701662739136178720458706417344712276981638414155378290711320450952487057591605622426632096718301251513033885864163885043 | 2025-04-16T19:57:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.788695 | [
[
-0.0006226,
0.0006226,
0
],
[
0.0006226,
-0.0006226,
0
],
[
-0.01572083,
-0.02333268,
-47.62734609
],
[
0.01572083,
0.02333268,
47.62734609
],
[
-0.02333268,
-0.01572083,
-47.62734609
],
[
0.02333268,
0.01572083,
47.627346... | [] | null | null | null | null | null | null | 47.627354 | 31.751863 | null | CO_1149685998359031927017170 | 11496859983590319270171702314215294852135073347022423997783904923989477766192353394819489910739835815776584365416239617119150194980538454824615185292601831 | 8678486722598083366140506552652151654452248501053393005233975589760486893332516458295455875025915969460233849631166579823635253837849623811885188747942901 | [
[
4.09177906,
0,
0
],
[
1.5737539,
3.77702985,
0
],
[
-2.83280446,
-1.88854025,
5.3339736
]
] | [
[
1.18020482,
2.8329178,
1.33349312
],
[
1.6525238,
-0.94442816,
4.00047976
],
[
0.39348101,
0.94425252,
0.86886058
],
[
2.43924741,
0.94423704,
4.46511235
],
[
-0.39344567,
-0.94422896,
3.53584727
],
[
3.22617403,
2.83271847,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6667"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6992235041450548896270216 | 6992235041450548896270216510649825184706234733629663641381480740307906211641853476008957882787251479334929114331426701978573697265534532488872911246308763 | 2025-04-16T18:52:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.913264 | [
[
0.15289778,
-0.15159654,
0.070453
],
[
-0.15289778,
0.15159654,
-0.070453
],
[
0.03945923,
0.14293515,
110.88040882
],
[
-0.03945923,
-0.14293515,
-110.88040882
],
[
0.14331992,
0.03944535,
110.98263928
],
[
-0.14331992,
-0.03... | [] | null | null | null | null | null | null | 110.982739 | 74.029931 | null | CO_8948138431201232914388575 | 8948138431201232914388575443715532122484803823636597269422501168231240006645269484349340747954415825161405458317818141797656615307077761097483703851934061 | 9791625939081315404042742400153604559379442387600405585404995164886910199130803235345359939079156683364880971034279676853689326037365944281336200804558149 | [
[
3.2897232,
0,
0
],
[
-0.00000732,
3.2897232,
0
],
[
-1.6448874,
-1.64489106,
4.19841845
]
] | [
[
-0.00014487,
2.467417,
1.0496045
],
[
1.64497326,
-0.82258495,
3.14881368
],
[
0.00003286,
0.82242521,
0.68388801
],
[
1.64479543,
0.82240674,
3.51453021
],
[
-0.00001858,
-0.82241093,
2.78309719
],
[
1.64484683,
2.46724284,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7247"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6992465421362533359030251 | 6992465421362533359030251363051488435210502613248145031118380248265607119619557555684511370830080322625763900473186756274914130787480156028207953123813797 | 2025-04-16T18:57:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.055206 | [
[
17.22492409,
-43.09238058,
22.99712085
],
[
-17.22492409,
43.09238058,
-22.99712085
],
[
-31.83541032,
-11.94822844,
11.71880489
],
[
31.83541032,
11.94822844,
-11.71880489
],
[
17.22492409,
-43.09238058,
-22.99712085
],
[
-17.224... | [] | null | null | null | null | null | null | 51.793039 | 31.654689 | null | CO_3715357031992690270107653 | 3715357031992690270107653259109721091610558496707015649722704286793478021561343255013382539838329720270376267929024423465901102073940233838814769033087806 | 2823642703743674565316882107807165514658783135931018708808734882434341713814225196393030204651657115091017654168103802326139187196672422260959471360443525 | [
[
5.38362471,
0,
0
],
[
1.13464286,
5.61633751,
0
],
[
0,
0,
9.6845251
]
] | [
[
2.62369324,
3.32823641,
3.59288986
],
[
3.89457407,
2.28810124,
6.09163562
],
[
5.1052833,
2.28810325,
1.24933419
],
[
1.41298404,
3.32823461,
8.43519141
],
[
2.05637194,
0.52006786,
1.24937302
],
[
4.46189538,
5.09626995,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2987"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244719238643400187970692 | 12447192386434001879706921642963386353785410232165067693188818675388933049542081608129707964525032485829855017913293621936237330954427089044816511487842276 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.760173 | [
[
-3.76261957,
32.3522642,
-5.93113928
],
[
3.76261957,
-32.3522642,
5.93113928
],
[
-3.68515638,
-32.33797088,
5.96994108
],
[
3.68515638,
32.33797088,
-5.96994108
],
[
-3.76261957,
32.3522642,
5.93113928
],
[
3.76261957,
-32.3... | [] | null | null | null | null | null | null | 83.437524 | 50.663482 | null | CO_1168668825698738397498804 | 11686688256987383974988046544366732539552049211420680996601539125802941314715432553787474525321311970637691254897506311699503202875007633277261184544572900 | 6169312897967892669700004218314591568508615269187910972933344928415436814544848985543620906089616765917093789407989182377554646978547667305434867629231373 | [
[
6.76212054,
0,
0
],
[
0.0000238,
3.87527607,
0
],
[
0,
0,
10.23052319
]
] | [
[
2.45095765,
2.29648513,
3.79545127
],
[
4.31118685,
1.57879126,
6.43507234
],
[
5.83190203,
1.57879263,
1.31976969
],
[
0.93024247,
2.29648387,
8.91075403
],
[
2.45094585,
0.35884715,
1.31981069
],
[
4.31119864,
3.51642934,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4383"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244756587549899536669466 | 12447565875498995366694666544423112108944565846324450708347258503190834916238719309599706768365845831681776770035216041859047726637441519872805858700904765 | 2025-04-16T16:43:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.252931 | [
[
1.53935355,
5.40041875,
-13.0543555
],
[
-1.53935355,
-5.40041875,
13.0543555
],
[
1.58287081,
-5.40889128,
13.07007606
],
[
-1.58287081,
5.40889128,
-13.07007606
],
[
1.54742744,
5.21499492,
13.06451406
],
[
-1.54742744,
-5.2... | [] | null | null | null | null | null | null | 21.365731 | 14.588747 | null | CO_1084701394252431048644105 | 10847013942524310486441055343100825690651892879599509623320523322162940956797108275208835016186950925731931884823231922346072695182153998230111732271452757 | 10346662456187939173696285324601224344936796004226483074871252548494846208922861670287327572998044451737474245783832827206993501759603118123193885333194093 | [
[
5.89259401,
0,
0
],
[
0.0000274,
5.13122908,
0
],
[
0,
0,
9.6845251
]
] | [
[
2.13579814,
3.04076149,
3.59288986
],
[
3.75682333,
2.09046736,
6.09163562
],
[
5.08199304,
2.09046902,
1.24933419
],
[
0.81062842,
3.04076,
8.43519141
],
[
2.13578466,
0.47514707,
1.24937302
],
[
3.75683681,
4.65608196,
8... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4522"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244943968145294506697667 | 12449439681452945066976679067540186875863756566822611103347769933114616702037310585987037327614770129447668685944060423708152834878459054563663235943943808 | 2025-04-16T16:55:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,962.221245 | [
[
0.04504246,
-0.08231172,
-0.00084655
],
[
-0.04504246,
0.08231172,
0.00084655
],
[
0.0325889,
0.09010561,
0.00114043
],
[
-0.0325889,
-0.09010561,
-0.00114043
],
[
0.04504246,
-0.08231172,
0.00084655
],
[
-0.04504246,
0.082311... | [] | null | null | null | null | null | null | 0.254709 | 0.174241 | null | CO_1653691508713459437493477 | 1653691508713459437493477623421442553738996612595171780146037440659083880739949696860245162741761189097208277431049993504582128779302193620864533492433567 | 2881422639987382757620348892164178366704292116869615358708853814520717939334711713229328276432005748904978695785183323902432569753977501920199386506135291 | [
[
5.1757525,
0,
0
],
[
0.00002837,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.87597816,
3.26437102,
3.43667725
],
[
3.29980272,
2.24419487,
5.82678192
],
[
4.4637638,
2.24419676,
1.19501532
],
[
0.71201707,
3.26436934,
8.06844395
],
[
1.87596408,
0.51008821,
1.19505247
],
[
3.2998168,
4.99847784,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4631"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1245222488394179517624826 | 12452224883941795176248266129907335369739701311237507234539246690127380772805173398105790917560351548012346169509982110700211430206149707075694741025130311 | 2025-04-16T20:29:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.526439 | [
[
-0.24233181,
5.05582137,
-4.77814414
],
[
0.24233181,
-5.05582137,
4.77814414
],
[
-0.2085535,
-5.04143689,
4.76774042
],
[
0.2085535,
5.04143689,
-4.76774042
],
[
-0.24447281,
4.46070646,
4.77422598
],
[
0.24447281,
-4.460706... | [] | null | null | null | null | null | null | 12.868136 | 8.104035 | null | CO_2421652409401937380396274 | 2421652409401937380396274812577297913025547265971157324004830876129713125295239551985522921564440965902934863622675109962895533548433736219020422909470779 | 11728072442465648120741760586258459643426404196025805489681970349766810565199564473142769141283135192794269755289817836995072124209035744217808555017432266 | [
[
5.07223745,
0,
0
],
[
0.0000278,
5.39839452,
0
],
[
0,
0,
9.07818972
]
] | [
[
1.83845859,
3.1990836,
3.3679437
],
[
3.23380666,
2.19931097,
5.71024628
],
[
4.37448852,
2.19931283,
1.17111501
],
[
0.69777673,
3.19908195,
7.90707508
],
[
1.8384448,
0.49988644,
1.17115142
],
[
3.23382046,
4.89850828,
7... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4648"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1245887402266728484374114 | 12458874022667284843741142437527633964745221737883573067419164610986993312665432386659014252915093964485795035251560971325760517005141048533815098414651239 | 2025-04-16T18:24:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.058365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
11.00777491,
10.30773588,
-10.05365011
],
[
-11.00777491,
-10.30773588,
10.05365011
],
[
-11.01981541,
-10.3072322,
-10.05672146
],
[
11.01981541,
10.3072322,
10.05672146
]
] | [] | null | null | null | null | null | null | 18.133202 | 12.085891 | null | CO_4471117543401028054112416 | 4471117543401028054112416291192602801684867210108800523705478921356095694890196988292292580376090032740628587422165433597241050043594250988161228946787127 | 9667179022678633424192860979252750891126648207156871917250440277616063786847028124340391534954404323938396079054632176940229227566780231565792424014018447 | [
[
3.36393259,
0,
0
],
[
2.48036645,
4.65068633,
0
],
[
-0.00001595,
-0.00007186,
5.45429918
]
] | [
[
2.92214128,
2.32530712,
2.72714971
],
[
0,
0,
0
],
[
2.16534994,
0.90633622,
1.06296264
],
[
3.67893264,
3.74427814,
4.39133684
],
[
0.75678457,
1.41894202,
3.79011341
],
[
1.72356556,
3.23167242,
1.66418601
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1165"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1245961390478621979397685 | 12459613904786219793976853446886764029419458548325710361857848513106301381551205489107161350076821022497277356158880734777876823019446933981972377257460255 | 2025-04-16T18:47:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.163917 | [
[
28.9350676,
29.04449002,
-1.41406335
],
[
-5.75388023,
35.82026147,
0.5689626
],
[
20.01075804,
-11.31322054,
-33.63064777
],
[
47.06470823,
-34.51646737,
-32.14531998
],
[
-20.24361702,
-12.10847248,
28.29002686
],
[
-1.81966157,... | [] | null | null | null | null | null | null | 98.813799 | 50.577715 | null | CO_6387875963251553125075114 | 6387875963251553125075114372119928661902794653193117541768211280359141731385972987906865893406353945353943646976795705410387760045624424529592548527564060 | 4199935034381880706846472410796640215223034258949656135606397966041836596253467631687980886183938821398777275331693607172292871642709174816044281532180204 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.84906543,
4.67725743,
6.12657163
],
[
3.90274,
6.746564,
1.312748
],
[
1.95568544,
0.76612943,
6.2170866
],
[
3.62392,
2.93849201,
1.30859501
],
[
-1.83253854,
4.61522743,
5.8347246
],
[
0.01279402,
6.635829,
1.20467503
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7607"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1246115283122127221057250 | 1246115283122127221057250215150047237244675080250222450738237055143934155526429970405596005667549281411876092936066420768180338930204772457040078041504271 | 2025-04-16T16:51:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.586279 | [
[
115.51255354,
-132.91857077,
31.36253548
],
[
-115.51255354,
132.91857077,
-31.36253548
],
[
-244.09331508,
52.68073966,
52.66979742
],
[
244.09331508,
-52.68073966,
-52.66979742
],
[
115.52148786,
-132.92098442,
-31.361416
],
[
-... | [] | null | null | null | null | null | null | 255.207591 | 121.170469 | null | CO_9175069127569530545004247 | 9175069127569530545004247097790857929235395091192810052052852424980109949178953168590182090723089807685819275143199065128018659299113917295957787178582097 | 10559416731215756060596642767638892321411291749398272108634292042182600142300501910530554369784364637532483339990638300433523795844020167044871202156896404 | [
[
5.14832305,
0,
0
],
[
2.57855022,
4.83472931,
0
],
[
0,
0,
9.53518724
]
] | [
[
3.39406598,
2.86505611,
3.53748647
],
[
4.33280742,
1.96967332,
5.99770086
],
[
5.4906009,
1.96967504,
1.2300691
],
[
2.23627267,
2.86505461,
8.30511829
],
[
2.10479107,
0.44769162,
1.23010735
],
[
5.62208243,
4.38703799,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3322"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1246091691515168536145158 | 1246091691515168536145158059922301031813939012498751326878320546252271440595270589346330764827364977601483480989596254616897028310800006777855880055417509 | 2025-04-16T20:34:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,520.007312 | [
[
0.56753536,
0.09254756,
-0.47960558
],
[
-0.60664493,
-0.60011038,
0.14471206
],
[
0.67940654,
0.56607302,
-0.18556369
],
[
0.06377859,
0.53281254,
0.0369615
],
[
-0.25169308,
-0.86169616,
0.80318569
],
[
-0.41172705,
0.924411... | [] | null | null | null | null | null | null | 1.386356 | 0.913362 | null | CO_1078071711948727847415652 | 10780717119487278474156525956714086846114017660573647619707219365688564099178535226838458361040166875777299257702738891760187043448857928865300314156250742 | 4502197760305931415958039037640449150052324303153935774173348970632374878008784134363733584266344329414825273082035000691894469456945524598831616671906414 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.84324723,
3.37821112,
3.40726059
],
[
3.37839644,
2.17242481,
5.76849325
],
[
4.56925193,
1.9446137,
1.42720583
],
[
0.85060341,
3.30541639,
7.94555179
],
[
2.02287927,
0.49740877,
1.24659814
],
[
3.16100232,
5.16128834,
... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2938"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244055021833273752622274 | 12440550218332737526222748897317748194445857475348293691010532349807295408052932419943406089692126640985197625097353106505225815595427708885388531924986961 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,918.220779 | [
[
1.52203078,
-24.45375695,
17.346996
],
[
-1.52203078,
24.45375695,
-17.346996
],
[
1.52279324,
24.45444948,
-17.35117295
],
[
-1.52279324,
-24.45444948,
17.35117295
],
[
1.52203078,
-24.45375695,
-17.346996
],
[
-1.52203078,
2... | [] | null | null | null | null | null | null | 52.459964 | 33.531123 | null | CO_4207221076146325392427387 | 4207221076146325392427387731880200514266845616707033270104016863308816513943371848963387138932746780176184336018317378481985791724248275896033057222866237 | 12088642821425642913507580650794158066792784383060625384389371902579572203579963766636824950351132603731941854639366671464045726632567337311576083044146801 | [
[
6.39205434,
0,
0
],
[
0.00003503,
6.80307881,
0
],
[
0,
0,
11.44037175
]
] | [
[
2.31683302,
4.03149821,
4.2442964
],
[
4.07525636,
2.77158066,
7.19607567
],
[
5.51274829,
2.771583,
1.47584392
],
[
0.87934109,
4.03149613,
9.96452828
],
[
2.31681564,
0.62995894,
1.4758898
],
[
4.07527374,
6.17312013,
9.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4609"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244053026914921551552579 | 12440530269149215515525791125398338360205124576513216182326780382516317203396758325620469881167806538458766975121242686995895019829667690897351505399923706 | 2025-04-16T16:31:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.521249 | [
[
26.44608783,
58.20013094,
24.88519266
],
[
27.69994224,
-58.52966518,
46.38743534
],
[
-27.30422284,
19.46709413,
-19.44422324
],
[
-23.7448745,
-25.50128239,
-41.40355733
],
[
-34.91018565,
-69.48855647,
-35.86448515
],
[
-66.804... | [] | null | null | null | null | null | null | 85.636685 | 45.45337 | null | CO_4079036859420978419017031 | 4079036859420978419017031319664338839905284991757275309232006483861840822796729647238167971811854970983953177865208601543317912642311446180370269486871752 | 12650448716487135831316671789046127083301269277405483488467692341877175769803629867130666711309301176058763340543156583634763470269527475303241011937547511 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80340502,
6.62500399,
1.30965601
],
[
3.77918199,
2.99213301,
1.11120899
],
[
0.04624099,
6.51463699,
1.25267098
],
[
0.045114,
2.86349198,
1.15780998
],
[
5.69914722,
2.88921121,
3.58546279
],
[
5.75229821,
-1.1429048,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5347"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244175119373877382542084 | 12441751193738773825420843971861114818714324105495448398993674372406020420829422005049708996349852561687982434613819330623274159260011337112809085467005141 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.095461 | [
[
12.45571426,
61.02098866,
16.40982362
],
[
3.67639676,
-68.58765306,
-4.60751052
],
[
-9.43873565,
57.87572523,
19.44553156
],
[
-5.67960729,
-51.96147497,
11.4070484
],
[
-77.37138533,
-7.6592261,
-0.5236404
],
[
9.58835228,
... | [] | null | null | null | null | null | null | 79.244922 | 44.24314 | null | CO_6071559874513903224654373 | 6071559874513903224654373159374828993744570950332217295499371959446826400529546805927848317088203844087234615909204777869313110134729956760450721894444137 | 4676633505919491459786490605617089103847530631971367727724779940082472496157970884763961565080098256518149391393054842791496979050639469924525258724262260 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.41814801,
6.865942,
2.167205
],
[
4.46810499,
2.47476599,
2.29365899
],
[
1.493661,
6.932129,
2.29267499
],
[
1.48309597,
2.317206,
2.44514598
],
[
3.02330002,
4.65685198,
0.02838898
],
[
2.97714602,
0.08271601,
0.092301... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_57"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244406226499872788321782 | 12444062264998727883217827098339435794948932785744494928821790911498668156285151468558152236952739689891660163041412730472776244594533628225921907515841569 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.594126 | [
[
40.8820718,
23.41489971,
26.2053721
],
[
33.3785351,
-35.15693224,
55.48724093
],
[
-36.19511083,
22.07701926,
-18.59873772
],
[
-24.39240589,
-25.31163998,
28.24928706
],
[
9.05679201,
16.97309115,
-48.01993809
],
[
-25.47838346,... | [] | null | null | null | null | null | null | 87.290307 | 44.41115 | null | CO_1275146254748833857607155 | 12751462547488338576071558344173688073826931968259597501498153630817734308040598708568361146524620500817523150437792383821963445384657588949020981686548925 | 9064437359491299928065920486427250726996162539150495866377561713400875704483510960192470795791243114530809608296151588008510222439586070636874268450963220 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77350698,
6.59874098,
1.13184701
],
[
3.74685402,
2.84522801,
1.171996
],
[
0.10710198,
6.73866402,
1.18940101
],
[
-0.02152899,
2.95332601,
1.154933
],
[
5.60623121,
2.88680023,
3.72372982
],
[
5.70968224,
-0.85015775,
... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6004"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1244678198940499153154015 | 12446781989404991531540157330933773033151801851276171361170958617592370925208141251968581234812155195459585946728558006612234562817164838256242165774913907 | 2025-04-16T16:30:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.858349 | [
[
0.00426783,
-0.00426783,
0
],
[
-0.00426783,
0.00426783,
0
],
[
-0.01320215,
-0.02312995,
-17.8915274
],
[
0.01320215,
0.02312995,
17.8915274
],
[
-0.02312995,
-0.01320215,
-17.8915274
],
[
0.02312995,
0.01320215,
17.89152... | [] | null | null | null | null | null | null | 17.891547 | 11.92971 | null | CO_7650370626578147737018817 | 7650370626578147737018817094063387628874866933453851123604225541827844152289626337200972773344235625970600613405746062191026898728240601686120310322738993 | 7384553406938146966544205038495411762712796345763527908240421026680556598716803345695811795031431201788452094285584068016986775893325122739504572663335674 | [
[
3.94731272,
0,
0
],
[
0.58877633,
3.90315516,
0
],
[
-2.26808009,
-1.95160818,
5.05195849
]
] | [
[
0.4414387,
2.92751556,
1.26298935
],
[
1.82657066,
-0.97596823,
3.78896859
],
[
0.1472356,
0.97578295,
0.82292262
],
[
2.12077359,
0.97576422,
4.22903532
],
[
-0.14721145,
-0.97576217,
3.34890187
],
[
2.41522058,
2.92730935,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6545"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6998496997097233753055099 | 6998496997097233753055099607096583470986442378849179856152950700667845763256853902832943103411298729285104729616548122043945178845045661420509489096212573 | 2025-04-16T17:55:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.495778 | [
[
84.37271822,
17.37114747,
-22.34777037
],
[
-60.96902689,
-19.37155224,
-27.18965093
],
[
13.72134358,
51.61036401,
-48.77624155
],
[
-14.62048397,
4.44366342,
67.26563331
],
[
10.87173104,
-42.51428067,
-51.28045915
],
[
-36.5287... | [] | null | null | null | null | null | null | 88.994018 | 56.622316 | null | CO_3475255987242594183162022 | 3475255987242594183162022786569953105410774129786392247547333313545182658571006994516167212575365447043304779124337091202042230217019263827464835676123980 | 8175986082101956348348467866766951568987169617184732413782039900401390402675333162684893411634852414095754339924642232735143027689189113312980436446339298 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.60580302,
3.34468201,
3.33719801
],
[
3.94401901,
2.31702799,
5.84014301
],
[
4.23268699,
1.99513799,
1.48474701
],
[
0.93983203,
3.34366599,
8.24554598
],
[
1.67750601,
0.619971,
1.36221199
],
[
3.434324,
5.372923,
7.76... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2026"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6998394174203957347439715 | 6998394174203957347439715027763750652373322610776892140465593623902508482794018393263675625949395021528640976327417173945342397038517938910835687721590034 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,930.274738 | [
[
27.58436297,
-86.7578724,
18.10623775
],
[
-27.58436297,
86.7578724,
-18.10623775
],
[
-69.0194387,
-26.06274498,
23.55577087
],
[
69.0194387,
26.06274498,
-23.55577087
],
[
27.58436297,
-86.7578724,
-18.10623775
],
[
-27.58436297... | [] | null | null | null | null | null | null | 100.967998 | 78.118943 | null | CO_3795838907679216135526302 | 3795838907679216135526302291539033085069292411704611648915524225288336018371944399467871159474956811533091638209080719007410170920251449434839082432484762 | 8045440531183241705102068662962418070011941861905781065791382236787193129766739176398025521608747142808114630815625162085275778996572377652380563456626115 | [
[
5.97525577,
0,
0
],
[
2.9927215,
5.61129204,
0
],
[
0,
0,
11.06674581
]
] | [
[
3.93922684,
3.32524647,
4.10568378
],
[
5.02875058,
2.28604571,
6.96106214
],
[
6.37251089,
2.28604771,
1.42764497
],
[
2.59546672,
3.32524473,
9.63910102
],
[
2.44286632,
0.51960064,
1.42768936
],
[
6.52511122,
5.09169176,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3350"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6998916583110832604315723 | 6998916583110832604315723125958890964159749539756363191654266181535644172919054164172260322227519601176339430466263034055257247307883010617633692135674472 | 2025-04-16T20:19:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,977.815794 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-26.28849554,
-26.28849554
],
[
0,
26.28849554,
26.28849554
],
[
0,
26.30146666,
-26.30146666
],
[
0,
-26.30146666,
26.30146666
]
] | [] | null | null | null | null | null | null | 37.195891 | 24.791146 | null | CO_1291527977212414234570140 | 12915279772124142345701405662177957210855024504028181703265256355882015812118525765262450554514927649430020648632492194669385844204692742274998292430053987 | 7506885879200627378948757911698287405910675723217237227122738122726804917514654244797352294885771774405207063916667342376556261323471320330472029021154830 | [
[
3.73818397,
0,
0
],
[
0,
5.85717385,
0
],
[
0,
-0.00007601,
5.85717385
]
] | [
[
1.86909192,
2.92854885,
2.92858686
],
[
0,
0,
0
],
[
1.86909192,
1.14146209,
1.1414769
],
[
1.86909192,
4.71563562,
4.71569682
],
[
0,
1.78705595,
4.07006494
],
[
0,
4.07004175,
1.78710877
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1946"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6883332535819107607568918 | 6883332535819107607568918159367063075048857100871772265096449428283289003083595512506558823141396489521145544706850850904103789213546630902751292627369650 | 2025-04-16T17:11:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.18655 | [
[
0.00730408,
0.0039598,
-0.09114127
],
[
-1.36948974,
-0.00498839,
-0.30682416
],
[
0.01171886,
0.00403001,
-0.09394677
],
[
-1.36951777,
0.00415572,
-0.30681001
],
[
0.00510731,
-0.00799688,
-10.43786781
],
[
1.36364773,
-0.00... | [] | null | null | null | null | null | null | 13.173623 | 4.421469 | null | CO_1614865595748399455654247 | 1614865595748399455654247908362122897860597385225734154747793177141563699283230830795267008781379811971881257489446330784816527922553781413476330675992717 | 5648571114351669320281238440281207131667226862805653576072831763246408410673191567021557840095885059787043693310887254261249289152896352438844353114411270 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90140938,
4.75410628,
6.08634951
],
[
3.80378847,
6.65566157,
1.22659421
],
[
1.90141592,
0.950958,
6.08636841
],
[
3.80379277,
2.85250537,
1.22662169
],
[
-1.90170261,
4.75406507,
6.02556873
],
[
-0.00096715,
6.65566505,
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7779"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6887422995275592012233502 | 6887422995275592012233502600304619783141826131775751041590004668942522308586834334511911434065567588968301300103835328102527601168205055235765116023902260 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.120762 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
17.19336378,
-8.5678815,
-15.82660253
],
[
-17.19336378,
8.5678815,
15.82660253
],
[
-17.17403281,
8.56077306,
-15.79128487
],
[
17.17403281,
-8.56077306,
15.79128487
]
] | [] | null | null | null | null | null | null | 24.889791 | 16.580443 | null | CO_9517820458363882543608665 | 9517820458363882543608665856236186314052658445189595669277953782415776621717114011614634461286276494537323507579227396554187074567923478593626157360546614 | 6286762309352030671570328925948265043568686925622577187118628039765047674999583370191005128393409895515413722855878198787432064690138841533210273621175923 | [
[
3.25899216,
0,
0
],
[
1.25694839,
4.94923355,
0
],
[
-0.00000808,
-0.00006692,
5.14734736
]
] | [
[
2.25796611,
2.47458322,
2.57367374
],
[
0,
0,
0
],
[
1.87445514,
0.96451962,
1.00314222
],
[
2.64147702,
3.98464682,
4.14420526
],
[
0.38350753,
1.51003651,
3.57681699
],
[
0.87343265,
3.43913002,
1.57053049
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1103"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6867070975366193627317226 | 6867070975366193627317226942500566875697755772367366649636431392900638121648232719209604181956501913744997205829385551492084769854833581246102047366510145 | 2025-04-16T19:01:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.268207 | [
[
-33.12217554,
23.06513217,
10.49347455
],
[
-3.62910854,
-15.33713908,
31.05842593
],
[
34.48418623,
-38.33843688,
-26.30835822
],
[
3.22219519,
36.88185683,
-15.82014499
],
[
-20.79385737,
-5.79631312,
15.15528349
],
[
-32.170072... | [] | null | null | null | null | null | null | 57.888898 | 33.734501 | null | CO_3593726945118016556539172 | 3593726945118016556539172501627213066880255050534636945532315601690313556887277986272607938885034481138953930800683975396045020515133521903511308434195521 | 10088254388002438503001004539038360174927103197507937836728035717084874781127896149324213352934909202349074186181992367324499467532289558977059088374787481 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75181701,
6.61427,
1.26412502
],
[
3.77557199,
2.95191602,
1.21039501
],
[
-0.02046498,
6.64265301,
1.21515099
],
[
0.04145098,
2.76882503,
1.18888501
],
[
5.7591492,
2.84769223,
3.58179379
],
[
5.7761632,
-0.99295179,
3... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4846"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6886653902161734320069155 | 6886653902161734320069155626177835438546036896849514818929218306813158458856075470673933697465004812203169034259021088701278523916659636629140237189021130 | 2025-04-16T16:46:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.950388 | [
[
8.77421727,
8.56238235,
25.55218782
],
[
-35.49944467,
0.27069506,
12.15695011
],
[
-14.39394972,
11.41137201,
-14.82614817
],
[
37.73258244,
-29.64417373,
16.18183411
],
[
27.06711017,
-21.18725401,
13.62421363
],
[
25.09266179,
... | [] | null | null | null | null | null | null | 114.166995 | 51.418482 | null | CO_1104917698543396694063230 | 11049176985433966940632306826377565159712156512711825242679853714843483496625545922126994963896119638679462217368316686975706051868406320455802590440476375 | 12247505896208143742433106640099331276587125308802970564526343329645960837428628674127394965383767655047434983648763749815123750734418090263565515486703658 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.56411901,
6.73073599,
2.241051
],
[
4.45048402,
2.21926202,
2.39423998
],
[
1.63657198,
7.11176901,
2.313955
],
[
1.34759501,
2.52547001,
2.26705598
],
[
2.87479499,
4.523986,
0.082052
],
[
2.997271,
9.24842498,
4.398204... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_858"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6886142349076452798657896 | 6886142349076452798657896972641591722565258563667444829111192550536198551045002830792475213952022109593119697305930146163562085436774633875704196774450571 | 2025-04-16T16:51:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.15986 | [
[
9.93960991,
67.99321679,
44.65264608
],
[
26.45800261,
-52.64951514,
-52.98964168
],
[
-5.90046035,
75.48164845,
12.10091643
],
[
-10.26123843,
-53.83721921,
18.78320289
],
[
38.54660561,
-8.41299674,
1.62488383
],
[
-1.21887961,
... | [] | null | null | null | null | null | null | 81.949571 | 46.560158 | null | CO_1199717420504763403081045 | 11997174205047634030810453719208001282861045997170051697667431067409362784276472399337603911395370214655228667689425206986024090192294593100549894804544341 | 3226533304680342941684674333203459115720896494554471141552309876585537477548774100838542440584532610951072782037354246565211727832247420908214785577661168 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.72928798,
6.71542202,
1.28876002
],
[
3.707723,
3.06865098,
1.24396898
],
[
0.07773201,
6.45909899,
1.19531198
],
[
0.05682898,
2.840583,
1.079081
],
[
5.67582421,
2.82045225,
3.47081082
],
[
5.7072022,
-1.07279977,
3.58... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5330"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6881399543812061913516408 | 6881399543812061913516408519779913259158901554227552947800147884059173017251617991274794361854202755597936460026365485391827639854400610022327198361918769 | 2025-04-16T18:27:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.03287 | [
[
-5.72946998,
39.82855034,
30.21021165
],
[
3.54759438,
-8.44680988,
19.45818077
],
[
9.31942025,
14.40953069,
-6.26377289
],
[
-4.76245134,
-52.22979829,
-2.43831216
],
[
17.95603362,
-24.84654488,
-5.84947111
],
[
17.45355007,
... | [] | null | null | null | null | null | null | 52.503125 | 31.703535 | null | CO_6793880778203894983289215 | 6793880778203894983289215934672727390229343960172605265889570343217917003932877202537500935600114185560462193674849782357584043152714819977920564093027967 | 4921143580759996607758290943606937635774145416180043017254655485421440175501238218996707285071190536797276459305957086845532196810473570396793318834505116 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44263802,
6.76939398,
2.26227698
],
[
4.44370097,
2.30938799,
2.34302298
],
[
1.50072599,
7.04170197,
2.35685398
],
[
1.44332,
2.47991801,
2.32345098
],
[
2.91872999,
4.67777697,
0.04219898
],
[
3.02203798,
9.247592,
4.5... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_298"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6866486511898868600678034 | 6866486511898868600678034062781299929732490525788681919640256656622030847667517099488180797240076463953348060423964208989559996263818013471619865760584078 | 2025-04-16T18:46:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.340185 | [
[
-12.42639971,
-26.17027867,
91.70167565
],
[
-18.43024509,
1.14327033,
-76.03221752
],
[
29.89236851,
-31.59323252,
-29.26818394
],
[
-10.12685282,
44.86209538,
21.20396833
],
[
-38.04251986,
-8.626014,
-42.79819175
],
[
29.267651... | [] | null | null | null | null | null | null | 96.169102 | 45.457614 | null | CO_5599938186576581769581808 | 5599938186576581769581808180503365421169141517336892797865865436472448509265234363412023312867179150245457412856926327361299704612783922429344692004677048 | 2862523508897473708179294427781700921765512436268950691751074063580312144186836350329400698116797299259558202584017087156985590888370670189393172701747966 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.96098103,
3.20568699,
3.37825598
],
[
3.35017402,
2.34713399,
5.91805399
],
[
4.340318,
2.13249002,
1.543126
],
[
0.68790799,
3.40701401,
7.81230402
],
[
2.04877799,
0.17939601,
1.419728
],
[
3.10856201,
5.182005,
7.8984... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2680"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6866521529041123328800051 | 68665215290411233288000518935592708310286150837171445773416499346581120487347375800541676760398278311850188891541925989966219765686649976948771823667308 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.378848 | [
[
11.75675307,
-3.74566062,
-11.5664527
],
[
10.95374915,
11.55982727,
8.16073685
],
[
-18.50729549,
-33.0962752,
12.75160325
],
[
-5.16540489,
49.32095473,
9.77033387
],
[
-24.13623545,
-5.17971236,
14.78425406
],
[
-40.33562336,
... | [] | null | null | null | null | null | null | 80.499106 | 34.298611 | null | CO_1251506697729132033323999 | 12515066977291320333239995745007791275349812655425684770481705415627048380594615752260815914526250758435311714222422511196790301304819829759710221632470021 | 8391854699876734555412481326449088777618278290252952499093313798000806038063633575387463883654347955271925218355201558951842307843960725495208697886970973 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.88560398,
6.67193699,
1.15713401
],
[
3.76118297,
2.86529102,
1.24363099
],
[
-0.07256301,
6.59421001,
1.058612
],
[
-0.09483899,
2.706643,
1.13219399
],
[
5.74603725,
2.77281322,
3.58518481
],
[
-1.35124675,
-0.95551276,
... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5582"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6866497656262165422572718 | 6866497656262165422572718313390267559263338663709461737903358632333276175154175950336327801809178966408587761406289439355192481111995949249994769861732047 | 2025-04-16T18:33:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.123733 | [
[
33.44183096,
-66.71977971,
-0.05853822
],
[
15.8215442,
-12.73220235,
12.1197995
],
[
-20.47047998,
-38.67969677,
20.58328179
],
[
-35.53605651,
-11.88792012,
7.4367986
],
[
-9.98759774,
25.68075236,
16.2158644
],
[
-20.44863033,
... | [] | null | null | null | null | null | null | 74.631686 | 43.94008 | null | CO_8763157369810153938432448 | 8763157369810153938432448875614219260890672900009500194564079054931244082457416348645459394127564682955439826154856725704653442262224221773702663719398988 | 11514968855897594141384242018246942036824824651229835553482281549372720172869774155090527973040239621409769982977293242359345201556169465540090069889150693 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.354548,
7.15320301,
2.40533598
],
[
4.405327,
2.401545,
2.15069499
],
[
1.44996397,
7.12702101,
2.51166499
],
[
1.67462099,
2.41923498,
2.19243998
],
[
3.038432,
4.59360398,
4.44594199
],
[
3.007286,
9.253539,
0.04839702... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_474"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6884215325699989940257516 | 6884215325699989940257516872693561236871624832942843192954289094555060149629314649534570469627734119481277876720695775726512382218758018834831605004839486 | 2025-04-16T20:26:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.582046 | [
[
30.35246108,
-57.82966833,
6.98785808
],
[
17.60208234,
-11.98222363,
-24.69951006
],
[
-4.50585395,
-92.21146328,
-25.51186789
],
[
-2.08952424,
6.4136064,
-4.95872625
],
[
-2.10931671,
52.12796675,
15.69218209
],
[
32.35321579,
... | [] | null | null | null | null | null | null | 121.630315 | 56.950577 | null | CO_1293802466611915304815693 | 12938024666119153048156931303978691755812069800183449987566409838893685879250413045794561496483343564407767775310683460039274659455045893701463488660040986 | 1030454868630479097512837752262692537353449614585649875425528034114365902658292543492024728289443645403839446041975439912100736891650521302822956772998364 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.38528901,
7.06499498,
2.21221697
],
[
4.370034,
2.273765,
2.32348602
],
[
1.52673902,
7.14616998,
2.62849198
],
[
1.54597303,
2.57625197,
2.04330502
],
[
3.03836299,
4.60535499,
4.63142697
],
[
2.92482002,
9.28830198,
0.... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_644"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6880698388749957165967386 | 6880698388749957165967386166841063308544400416425497345733780335342951638168232707622431722416303921301692423161097874071767221423810708915285747501941529 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.974343 | [
[
-0.0053103,
0.0053103,
0
],
[
0.0053103,
-0.0053103,
0
],
[
-0.01585363,
-0.02354275,
-47.64987412
],
[
0.01585363,
0.02354275,
47.64987412
],
[
-0.02354275,
-0.01585363,
-47.64987412
],
[
0.02354275,
0.01585363,
47.649874... | [] | null | null | null | null | null | null | 47.649883 | 31.769092 | null | CO_5265382711718845062860266 | 5265382711718845062860266717592876335740570767877224350752730985399379175488106675390940622253992919266016648406227494806884586416998908843312944674623014 | 2153050874659504515899429991056221835324949931888879750140858403043183695119537850070450214407025488677758264706296476397582488764048802829274168446794418 | [
[
4.07238674,
0,
0
],
[
1.56629535,
3.75912924,
0
],
[
-2.81937885,
-1.87958982,
5.30869411
]
] | [
[
1.17461143,
2.81949165,
1.32717325
],
[
1.64469193,
-0.9399522,
3.98152014
],
[
0.39161618,
0.93977739,
0.86474276
],
[
2.427687,
0.93976199,
4.44395068
],
[
-0.391581,
-0.93975394,
3.5190897
],
[
3.21088411,
2.81929327,
1... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6652"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6882634410764494128857645 | 6882634410764494128857645715809136530683471699390704078995300440262798028937276113354959823683123363184812612287356584605847172245201894832371507758449638 | 2025-04-16T21:27:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.71726 | [
[
-7.55577114,
29.303928,
-50.07210191
],
[
7.55577114,
-29.303928,
50.07210191
],
[
-7.50033937,
-29.30903531,
50.10132558
],
[
7.50033937,
29.30903531,
-50.10132558
],
[
-7.56637759,
29.30333344,
50.06995411
],
[
7.56637759,
-... | [] | null | null | null | null | null | null | 58.527066 | 41.699564 | null | CO_4845175648599803589939279 | 4845175648599803589939279728068599371152402260829177528399504999703684242924109831488003963455188333188442421793674218740640913492108697745655691156102709 | 6535341956365404444942410383390904592094719320860349804016559924113857984880126672356614915311862148545154120974235628591426178023659097013751352264904824 | [
[
5.52252772,
0,
0
],
[
0.00002568,
4.80897797,
0
],
[
0,
0,
9.07631821
]
] | [
[
2.00166589,
2.8497958,
3.36724944
],
[
3.52088756,
1.95918197,
5.70906913
],
[
4.76283406,
1.95918353,
1.17087358
],
[
0.75971939,
2.8497944,
7.90544509
],
[
2.00165325,
0.44530691,
1.17090998
],
[
3.5209002,
4.36367101,
7... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4491"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6985545773510044338523794 | 6985545773510044338523794998374038056340506378981252649241317208011752158126295744470888794254474609053882300391530386605046472279302804621997013088864584 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.744688 | [
[
-27.5029046,
39.08861833,
11.10765431
],
[
7.53043053,
-10.26989274,
29.4769614
],
[
44.01752634,
20.33492592,
-2.59820627
],
[
-1.90823518,
-42.95714135,
14.81113401
],
[
-4.14703292,
-12.56769755,
-12.71007296
],
[
-19.73406722,... | [] | null | null | null | null | null | null | 68.836399 | 40.01364 | null | CO_8463436548254156972798581 | 8463436548254156972798581616021647083018336208365768816167319227621703397381574145803695624464423171675473706456624522750321729889927830961251810068159396 | 12501140517766963484538252371375169716025001640090038334063172285618932487668668972528401721863593783861769319327338334870040258438479859999223740885977709 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.467816,
6.85372599,
2.299305
],
[
4.42643302,
2.31784901,
2.341821
],
[
1.47801503,
7.01560401,
2.36146999
],
[
1.44088901,
2.41525498,
2.31274499
],
[
2.95991199,
4.67673,
0.04652098
],
[
3.02237898,
0.01066599,
4.62099... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_207"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6988475066526918801344652 | 6988475066526918801344652471174562625385076753904593572111621901857319543994548085894120679074234878881581378384767910665478173306044956999115203748531897 | 2025-04-16T16:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,038.847745 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.84292493,
-0.7070631
],
[
0,
-0.85437793,
0.8543... | [] | null | null | null | null | null | null | 2.733381 | 0.947571 | null | CO_1248286700203413944297168 | 12482867002034139442971683545937545465015727664854076724113391948698652639595797478355160705336940444241721910889483651608500865772216702757096533250537075 | 8930846753647839157032603967709378953666358314396707073596245029150539650852631220654407664398184363146061054721403044975426881179762654265715299732766801 | [
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] | [
[
4.44891576,
6.970693,
6.970693
],
[
4.44891576,
6.97070623,
2.323551
],
[
4.44891576,
2.323551,
6.97070623
],
[
4.44891576,
2.32356423,
2.32356423
],
[
1.48297199,
6.970693,
6.970693
],
[
1.48297199,
6.97070623,
2.323551
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7468"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6997237108173093117351696 | 699723710817309311735169653664715118942654446588751841586913084345045300664146560185256043696820616049174520774361100419427651306857264629793934466242077 | 2025-04-16T20:14:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.384113 | [
[
2.87750693,
-9.38294686,
-1.25663187
],
[
2.3349625,
9.30306294,
3.41194943
],
[
-1.3995741,
14.77239534,
-8.13279375
],
[
-5.73943289,
-12.73682693,
7.33006276
],
[
-6.10401158,
20.57142307,
-3.39727134
],
[
-1.01212424,
-24.... | [] | null | null | null | null | null | null | 64.893716 | 20.744761 | null | CO_1804926165074336210344623 | 1804926165074336210344623893596880314287483500822384160832534441643385731550111370154947706873399641250938939035705519282056922756528220298983001989442814 | 2621295760106583635375566077504048811245350162060628058385823279870449339093340723693129493002517195395436628013140437547740749223137293867285165672597842 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77967301,
6.66353,
1.20088098
],
[
3.77083898,
2.76155402,
1.26638302
],
[
-0.031409,
6.61664601,
1.17181301
],
[
0.01496201,
2.83544701,
1.19563901
],
[
5.67240123,
2.86960424,
3.65509881
],
[
5.70068522,
-0.85467375,
3... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6052"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6997620064080120772885879 | 6997620064080120772885879260880016629356106946171642328021986837815881475591776162537914761450673904150508683603839301546792877655646211599589604158191550 | 2025-04-16T17:10:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.153329 | [
[
7.51324763,
-18.07440451,
19.09122326
],
[
-3.87909464,
-24.9075528,
-4.22972261
],
[
-18.65661824,
2.80041435,
11.66433151
],
[
4.46315521,
-11.75854413,
7.20239346
],
[
-24.71827421,
-8.11624024,
10.42115349
],
[
-1.59450586,
... | [] | null | null | null | null | null | null | 49.798452 | 26.338375 | null | CO_9219232622475505438884505 | 9219232622475505438884505024058055083054627235756102994058935692525471755944981614673335043152925676518115235654429904759242670943356889402752009575376823 | 8592776915182676535579652506128390947152509962474347256555943770740657664231489820813248346499450789668419365363076152983453292556235312664967979493728842 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.55752203,
7.15450097,
2.202459
],
[
4.48987899,
2.30604899,
2.35566798
],
[
1.38562899,
7.04429198,
2.14605198
],
[
1.47615603,
2.28362098,
2.37276401
],
[
3.003685,
4.47411898,
0.19521597
],
[
2.95167799,
9.26337302,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_791"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6997204573578450559777365 | 6997204573578450559777365707514257847397756712052055898818928665321328696813737495917348867793226207646075525884815472976591252888924285495677476578354885 | 2025-04-16T17:41:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.855936 | [
[
-22.49463022,
-4.22016569,
-12.0235931
],
[
-6.46747107,
-7.26469584,
-20.4780989
],
[
-15.28973903,
19.57229798,
-9.72708246
],
[
37.33816429,
-19.71027957,
1.81174878
],
[
46.29404123,
-5.77228764,
7.53668534
],
[
5.06795302,
... | [] | null | null | null | null | null | null | 77.787425 | 29.73783 | null | CO_6532510209815565441517029 | 6532510209815565441517029925807858791297598739749009667879489959883310287374809873933635471175032796193848961758731237062155589789278650719386122350759154 | 12880392487352975042999223801738298412107465201464552486714596828612763735907425073151665930293488491318913373254924785275057038011526315210060070298445923 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.47656801,
6.99557301,
7.028606
],
[
4.49506001,
6.97881598,
2.418674
],
[
4.53498802,
2.242492,
6.97578501
],
[
4.123335,
2.577249,
2.19411398
],
[
1.45061597,
6.973642,
6.95618
],
[
1.51981998,
6.93295801,
2.29607802
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7408"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6868776446961129436950822 | 686877644696112943695082213510905196666234222036596006060553242098455425459014511963456995692198246409449682376745348257845078153239798209836643751321372 | 2025-04-16T16:43:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,028.354807 | [
[
0.62938983,
-19.20045711,
-87.60950769
],
[
-55.54740911,
31.67862974,
7.20461854
],
[
-4.24983019,
54.13355583,
-14.88432257
],
[
26.87822315,
-20.55928434,
-11.38063022
],
[
-39.99018651,
66.34257956,
-38.53181541
],
[
-32.46757... | [] | null | null | null | null | null | null | 157.323167 | 62.538124 | null | CO_1253067283187471280933368 | 12530672831874712809333686375715347851091324607833518564621189366291757221028411228484200546864789133621432883756610083784023339893302805919233129673552718 | 3700514846097439546975410311981732070256897474444298708260098947986790403624442854157669680755487029987797464352372735232576359363956129068267433035149986 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.426633,
6.89425298,
6.952599
],
[
4.529787,
6.94616601,
2.50205497
],
[
4.384791,
2.22733499,
7.37088499
],
[
4.24243402,
2.36181999,
2.15185801
],
[
1.52980402,
6.57584898,
6.97371201
],
[
1.52371202,
7.24919698,
2.1025... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7335"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6868942725518946202445272 | 686894272551894620244527212571165425463765127464449445033284300372923719598572563491474864344710472296616065240489819291978756276227096525950518706663662 | 2025-04-16T19:02:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.977639 | [
[
-14.10133535,
37.07925121,
2.67638322
],
[
-17.56269984,
10.46128429,
45.83985354
],
[
8.05125129,
-43.94711525,
-3.44327219
],
[
-58.47160969,
-33.84833178,
20.47353718
],
[
18.99957123,
-22.39516335,
-10.40865802
],
[
30.1209384... | [] | null | null | null | null | null | null | 90.058324 | 43.364098 | null | CO_1155831649446032291338864 | 11558316494460322913388643576379617134690477095424265404274917277012884320407684213369704304932620830946044524404671471482653173868342259992595664475611000 | 5629490329869206752472760155190902604320964719476505905055174399867519661526559364856383512409647251260570096449719547259550432788578831077028394199681038 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.93517644,
4.74887146,
6.23183165
],
[
3.79384702,
6.83101497,
1.24331401
],
[
1.81224946,
0.97399047,
6.05471761
],
[
3.82421,
3.01869803,
1.10237601
],
[
-1.91570557,
4.67911944,
6.06070964
],
[
0.00287401,
6.64968101,
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7660"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6873247350817651517524869 | 6873247350817651517524869731404650921370745921463176756277949483208325511498327310428537456125095388018242904084585797489793747234972968175652545302148949 | 2025-04-16T17:10:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.494646 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-143.97084201,
65.06313257,
77.00788394
],
[
143.97084201,
-65.06313257,
-77.00788394
],
[
143.96119421,
-65.07497741,
77.00831061
],
[
-143.96119421,
65.07497741,
-77.00831061
]
] | [] | null | null | null | null | null | null | 175.758439 | 117.171182 | null | CO_2419790356898160846521112 | 2419790356898160846521112818287237852484327784254128238960882367838380163081152283278215099393892363802351582018931953500513987368162851915165175080732745 | 9599787836549979920492929196581702645052129849564356932952629022587175169853279215619803074558566535097395211908520934268505146867418686807483505922934207 | [
[
2.80500338,
0,
0
],
[
1.28949202,
4.20159608,
0
],
[
-0.00000859,
-0.0000576,
4.44643954
]
] | [
[
2.04724346,
2.10076928,
2.22321977
],
[
0,
0,
0
],
[
1.65380303,
0.81881805,
0.86654556
],
[
2.44068394,
3.3827205,
3.57989393
],
[
0.39343691,
1.28192791,
3.08976632
],
[
0.8960467,
2.91961044,
1.35667322
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1365"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7015021428345907170279553 | 7015021428345907170279553264902127424769661204368220715093399108371574577632375773727230622688198031740581731820237052227035307505518561170494685511094704 | 2025-04-16T17:09:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.015628 | [
[
35.17769752,
3.62938147,
-10.25759319
],
[
26.61869428,
-7.47338948,
-17.94772191
],
[
-18.57881898,
-36.48970538,
26.47382848
],
[
-15.25375687,
21.61810195,
-1.63754012
],
[
17.90046879,
-18.22046,
1.88439175
],
[
19.39529771,
... | [] | null | null | null | null | null | null | 67.084838 | 30.957284 | null | CO_8927299143626956561218496 | 8927299143626956561218496675694869166485298451124594396487528782897203127410261617115212598184728359457559382210822653945740395519065038722531755790205284 | 11984615408647902539972248572234351532891725301183524428166222501519263543521716754719174785817214143629431383264865208484558010217731551991540033348014680 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80617299,
6.76273201,
1.11491699
],
[
3.782718,
2.88974399,
1.222745
],
[
-0.05979602,
6.64899102,
1.204465
],
[
-0.04278001,
2.73526201,
1.28243
],
[
5.60421722,
2.81719722,
3.71685083
],
[
5.65446022,
-0.96385979,
3.65... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5313"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7006003564010294164018650 | 7006003564010294164018650333982697148822708575868376144837208817450590227759977174474905848153593422421768600597189570416494694507059011866113493321813473 | 2025-04-16T18:02:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.116596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-173.06144499,
76.72652637,
94.7233768
],
[
173.06144499,
-76.72652637,
-94.7233768
],
[
172.98126719,
-76.64265462,
94.6041942
],
[
-172.98126719,
76.64265462,
-94.6041942
]
] | [] | null | null | null | null | null | null | 211.683116 | 141.072321 | null | CO_4604932561264346490036707 | 4604932561264346490036707578313202754722566463245168927800355853180315409738834149044504229158026487091939277469633425799998515541502854091627063983272885 | 9272502132404040792616089647085124760318886244268064802762427668575493520509628174979995437574489345565502145027300712350808509292053451361239065885744013 | [
[
2.81612594,
0,
0
],
[
1.49846585,
4.15021563,
0
],
[
-0.00000974,
-0.00005847,
4.48370841
]
] | [
[
2.15729102,
2.07507853,
2.2418542
],
[
0,
0,
0
],
[
1.70008997,
0.8088045,
0.87380874
],
[
2.61449207,
3.34135257,
3.60989971
],
[
0.45719696,
1.2662504,
3.11566384
],
[
1.04125924,
2.88390665,
1.36804462
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1242"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248763977711677238577501 | 1248763977711677238577501041215336432025820204731406644457653326153348953907110172670532026310052098274450223157919098631027666426043132510439700298690379 | 2025-04-16T17:47:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.927517 | [
[
-19.21305027,
15.70336216,
9.00756579
],
[
-6.41008716,
21.95289751,
-29.76819071
],
[
21.67716508,
14.21128268,
-30.07180339
],
[
23.80480513,
12.87887335,
31.19188798
],
[
-10.76779362,
-2.59815729,
-62.79634928
],
[
3.8166173,
... | [] | null | null | null | null | null | null | 63.7658 | 36.310295 | null | CO_2444210701244074986853242 | 2444210701244074986853242164650230651657136480326183903457444319755408749081765316000037557757204831942977967396525320430366860991825161088548093176077266 | 6422268466613763581486983193827845068630540810684040657416220036807759343961053693032033338863185362377858811145256313666606996420442245473029860316002197 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.982371,
3.42248397,
3.29884197
],
[
3.54481399,
2.19686798,
6.04627898
],
[
4.41965998,
2.25161898,
1.25184901
],
[
0.65243703,
3.24403699,
8.08335501
],
[
1.86562699,
0.540645,
1.25878499
],
[
3.19415002,
5.04734701,
7.... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2086"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248917672337632437183588 | 12489176723376324371835886628036053934051434022839078383227100420091602364435836007866013994527015140064511600492584165477822898772080064847878879429081839 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.959702 | [
[
-0.16416194,
-0.2450954,
304.79776866
],
[
0.16416194,
0.2450954,
-304.79776866
],
[
0.10991223,
0.12616477,
-151.58612417
],
[
-0.10991223,
-0.12616477,
151.58612417
],
[
-0.06575142,
-0.00169309,
-63.67270285
],
[
0.06575142,
... | [] | null | null | null | null | null | null | 304.797911 | 173.352288 | null | CO_3855690796874433040572509 | 3855690796874433040572509214435100965263249671574794583429999763022615235749019402931702407658043899431200657079307146188441556092043933434836655550550428 | 11072462848390817774029316716114706139794364947401173588300683640348590906052209364835056025830607882968908400219097808404016289650856154516349039025817372 | [
[
5.15801976,
0,
0
],
[
-0.00000781,
3.09481186,
0
],
[
-2.57903893,
-1.54746238,
5.617306
]
] | [
[
-0.00022109,
2.3212189,
1.40432613
],
[
2.57919394,
-0.77386954,
4.21297918
],
[
0.00005463,
0.77369302,
0.91501313
],
[
2.57891811,
0.77365628,
4.70229224
],
[
-0.00002125,
-0.77370332,
3.72366613
],
[
2.57899392,
2.32105257,... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6783"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248997915056791066122392 | 12489979150567910661223920638898271720947608166230214926198726422483282618044198473689316735509069330575258315022940875592887428106649131645627254281791939 | 2025-04-16T16:31:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.371859 | [
[
19.61573824,
33.72434964,
2.01561485
],
[
2.53970995,
-22.12822537,
11.41602462
],
[
-17.89811092,
40.43080851,
11.93594304
],
[
3.48795056,
-21.94469083,
15.47471495
],
[
-27.23018066,
-8.52912867,
23.42027994
],
[
-28.068404,
... | [] | null | null | null | null | null | null | 77.837145 | 31.56706 | null | CO_1051852566821518714676719 | 10518525668215187146767190772696327209073497917747139805575577750704874289713885146327419041428100148289618614084031633398612312346215707204477233304882036 | 6928401818416520554526571768730136475184084031859703200819664347861475445566185002676343418039534901932294539866789069424572788457783395920710546438396821 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44609402,
6.84066701,
2.36412101
],
[
4.46212698,
2.38200598,
2.33860302
],
[
1.45109297,
6.88063799,
2.21517799
],
[
1.55649598,
2.44954498,
2.32648201
],
[
3.00078702,
4.72434097,
4.52896
],
[
2.98415598,
9.21533399,
0... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_34"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1249035805837215687846904 | 12490358058372156878469042086894820823590370783101347739545236744673522879790119456908927318207750236293845731748802566050151672184623130756061141127463391 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.858133 | [
[
-23.94831389,
-16.44454644,
40.90306783
],
[
-42.62343751,
36.15132771,
29.97142711
],
[
8.12742739,
-0.53852149,
-14.02597777
],
[
80.83795509,
-10.4661818,
-20.84731632
],
[
37.16782482,
-35.70429036,
15.28700346
],
[
-6.6297859... | [] | null | null | null | null | null | null | 84.136357 | 43.555315 | null | CO_1027450348725393328522758 | 10274503487253933285227587634959957564629633488673027267575961631185144818218570041915924229465911746396643246134026988254390377429683703632378561508099280 | 4875076443282999379307780238023472053565600110028446464530967391802365749000985075013720085829704870845969376291618630022832460927098714671626450561027850 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81711801,
6.56758699,
1.191346
],
[
3.802535,
2.758094,
1.127778
],
[
0.05785701,
6.73148102,
1.27380298
],
[
-0.09173499,
2.95436002,
1.22532802
],
[
5.65435623,
2.94783622,
3.6236868
],
[
5.69887824,
-0.95431577,
3.642... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5371"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1247811658438487024162766 | 12478116584384870241627660161079889120929406111860100566922223343764051391336577426319956881872313205815682969207892555266936155305314715222192803120799460 | 2025-04-16T16:56:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.616787 | [
[
-23.89647811,
-4.86616481,
4.37331546
],
[
-32.7041379,
4.84835224,
-6.39829129
],
[
26.54028658,
4.17781689,
1.14453675
],
[
52.31912728,
-39.76556224,
-17.77728448
],
[
-7.56581105,
-72.63124543,
11.12820951
],
[
-34.61174341,
... | [] | null | null | null | null | null | null | 82.66882 | 45.941851 | null | CO_9194398747641469212898174 | 9194398747641469212898174943290206911342084973049768027743230053193452207424172863016830702768615855366679092258575479508692075026545860495959723667115166 | 2008958326723740722386200134273343273876828778861155184303590841316646302590545121587519777398956498834674733088503975395951965561619015421150922768312887 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.90240398,
6.682742,
1.21337798
],
[
3.79261901,
2.92007399,
1.190488
],
[
0.04042798,
6.36213498,
1.33609101
],
[
-0.06403701,
2.87331499,
1.07948402
],
[
5.74225421,
2.95192924,
3.4977288
],
[
5.66510721,
-1.07987778,
3... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5159"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248079124447790190894548 | 12480791244477901908945485229747642706130194509142522388932103258906167837413670576628401610828154639134349406669322441434629452664709244627636888780724865 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.500128 | [
[
-36.54093952,
31.59268666,
49.18280524
],
[
41.49180195,
-64.50912807,
-4.37570108
],
[
40.31993055,
20.05121075,
45.52271681
],
[
-20.161277,
-43.69452664,
10.6533126
],
[
-25.07678014,
13.19278472,
-28.60523948
],
[
12.78235919,... | [] | null | null | null | null | null | null | 76.825412 | 29.354767 | null | CO_1083060987332366559060737 | 10830609873323665590607374222405046028865281182176667371550437270638398253303989267813123659214781635446819764822560591631050088254748234046938582872805347 | 7896132979263833268917350487787889588943082616828138259703676766327327927194005564038803915096682172325976316231342328656635929206935537610697960383592383 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48539501,
6.85539697,
2.20296399
],
[
4.44367002,
2.528087,
2.339427
],
[
1.47908502,
6.88268299,
2.17745802
],
[
1.487199,
2.33763902,
2.42012299
],
[
2.99897199,
4.61802498,
0.07754098
],
[
2.95839002,
0.01108102,
0.07... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_107"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248033260779510761419714 | 1248033260779510761419714987089355928247801085249978521177791405117240395017673700775249901408753704311578544094112098368333513291907351359373462948754846 | 2025-04-16T17:11:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,009.184609 | [
[
53.46373396,
-167.33446567,
47.95280134
],
[
-177.5891203,
333.36991555,
-308.55860425
],
[
75.75720592,
222.36011659,
179.15238069
],
[
60.01391567,
-106.46781618,
216.36262398
],
[
-791.86855431,
807.67133436,
913.97403021
],
[
... | [] | null | null | null | null | null | null | 1,454.213643 | 315.184302 | null | CO_6829947290014441408010033 | 6829947290014441408010033971899818224109619712233587293172363675526743500367062315890113461007994923588123120183975243784637566949097529707558609885948893 | 12420841014013256478280973932874286709434907788566822673957640187357835311408555223115553765945371253003598209520277677024516180784766601759515320018722928 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.48936098,
6.13681602,
0.471101
],
[
4.63194022,
3.13666624,
3.07582282
],
[
1.16510998,
6.00176798,
0.52516799
],
[
0.44262301,
2.99907301,
0.76839198
],
[
5.81869122,
2.64172824,
4.49183081
],
[
5.84802024,
1.5159972,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5657"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248035819561884292103302 | 12480358195618842921033020479598899262077380965095784723230484266858556394739129457933157633197898311868323513937372729270454113862204856327479711413364979 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -79,406.575597 | [
[
0.54687512,
-0.03240005,
1.29343963
],
[
0.5046942,
-0.36419393,
-0.73395693
],
[
0.04489552,
0.84251213,
-0.73385924
],
[
0.33478141,
-1.26830175,
1.13479072
],
[
-0.03950141,
0.42136804,
0.28723441
],
[
-0.46140796,
-0.44620... | [] | null | null | null | null | null | null | 4.423928 | 1.15732 | null | CO_1322231550759844340354159 | 13222315507598443403541594717084190985809293415498307827068805379883624302878108341851494890312691171994271827685982812512385226393539611792476418599571264 | 9907486256583403943342873072895678439994792499043781669763009609339260687641267196540217502845691798953000485832045652271879489280349183276460032095905729 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.01764613,
8.82597764,
3.47354083
],
[
7.14708457,
3.23022399,
3.41820207
],
[
1.84723613,
8.81116713,
3.4522057
],
[
1.77248021,
3.14313188,
3.50216186
],
[
8.48799455,
7.72745673,
5.80091173
],
[
8.49611585,
2.22374149,
... | [
true,
true,
true
] | O63Ti32 | O63Ti32 | A63B32 | [
"O",
"Ti"
] | [
0.6631578947368421,
0.3368421052631579
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,
... | 95 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7514"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248199475900964434184924 | 12481994759009644341849241888628771057844886638985813327422618254776542442522704683208725652962139210161004886192569362307781538776606600581141481967330020 | 2025-04-16T20:15:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.057307 | [
[
-3.55505955,
65.21994825,
25.09234696
],
[
18.80970487,
-80.24808055,
-3.61738288
],
[
5.23788677,
63.72479034,
26.9121835
],
[
-16.74545158,
-57.84468248,
17.63925391
],
[
-83.40352375,
-0.67831536,
-5.08157477
],
[
12.08209622,
... | [] | null | null | null | null | null | null | 83.560938 | 45.847922 | null | CO_5042775696266036452672028 | 5042775696266036452672028269918050442445751010161037468190315642707854646600426113924615325630436482727996087343121807366652316903348566968690973068124891 | 9386212631058855824819135812357876696010972809150330687182730164263353494611862199278455940527275312597725371408760794435374188483263600745095916288926446 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42848797,
6.863752,
2.17078001
],
[
4.45907701,
2.499042,
2.298138
],
[
1.48372998,
6.91923702,
2.27103899
],
[
1.49090002,
2.32352602,
2.44264297
],
[
3.03676901,
4.64716502,
0.04159598
],
[
2.97404499,
0.07461399,
0.09... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_56"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248542365385028518963831 | 12485423653850285189638316423596541997536551667410082635105870261558861448234074191796050167208640857313000889130654897554649647142450560105849345584920907 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.257017 | [
[
27.25409402,
-9.00883221,
12.86856786
],
[
-2.19629518,
-12.33183742,
9.14712156
],
[
-11.37049262,
-17.60751155,
9.33952076
],
[
-1.56027965,
-19.54129033,
1.43046283
],
[
-7.67251206,
-2.7268198,
25.98287494
],
[
-10.07330979,
... | [] | null | null | null | null | null | null | 47.866281 | 24.214587 | null | CO_1170194692521426785115738 | 11701946925214267851157384095967789630034822467861219746801379603272856119415458300907574671045487594072107174134613440664098528701379650653056622029911774 | 7404288113140750188425263309454913576053827121651977849719171184558567254691942715365597808182787467019021557114394448635516249308365078712713585915159553 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.53386701,
7.06088999,
2.27716099
],
[
4.42893598,
2.25345999,
2.327765
],
[
1.48818899,
7.13851098,
2.23031002
],
[
1.44774498,
2.33717398,
2.33657601
],
[
2.98436098,
4.52708502,
0.08653699
],
[
2.95335898,
9.28865102,
... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_822"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248593321458604608131058 | 12485933214586046081310585530300708656638542988119893940846558415680238677652710855762127215291571651957881928782267767425716471270357730604526212307312332 | 2025-04-16T18:24:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.973676 | [
[
-18.03047472,
-35.33007747,
62.71994243
],
[
-35.22856784,
34.90810098,
-61.87314859
],
[
0.60018032,
8.57580137,
0.51741362
],
[
12.55912025,
29.27736996,
4.50001902
],
[
-15.86080751,
-6.50210273,
-16.9066121
],
[
38.90807105,
... | [] | null | null | null | null | null | null | 87.134862 | 39.509224 | null | CO_6514990656736792678272117 | 6514990656736792678272117195847505326802133026235943556279972786380064912369601677016394682364385897889943028446933976626818206552781368403030677241823356 | 1619143649471446988696986932393247117781492318895719762108327845745763480315993878444210739107917688563674269672262679621681908959990064011088535146998335 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85390799,
3.27186103,
3.48775698
],
[
3.399431,
2.16302201,
5.83767699
],
[
4.37385497,
2.06948702,
1.42535602
],
[
0.88473801,
3.339046,
7.79252702
],
[
2.01947501,
0.32554101,
1.35010299
],
[
3.254512,
5.21698499,
7.96... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2649"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1248795966958869597476221 | 12487959669588695974762210786754202621747833792353921066150107076949944936672345769817592375324519042047762059636447018261001926288346861479951283369908513 | 2025-04-16T17:32:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.052233 | [
[
-6.87840763,
21.90539242,
-32.48664274
],
[
6.87840763,
-21.90539242,
32.48664274
],
[
-6.76536092,
-21.90749831,
32.50623248
],
[
6.76536092,
21.90749831,
-32.50623248
],
[
-6.88252825,
21.81548246,
32.48595728
],
[
6.88252825,
... | [] | null | null | null | null | null | null | 39.78116 | 26.676695 | null | CO_2335540406404087540159238 | 2335540406404087540159238199766414064949224582608263471916426358135638888231279477838383905962266715499459143189876151541052692705885571844624592272704950 | 10128647001949487065815486969924634924302009314631721677409603121174350075830294854380965163067125466105602098296514224069747246251563144770796093774655324 | [
[
5.24433138,
0,
0
],
[
0.0000261,
5.04997773,
0
],
[
0,
0,
8.96164185
]
] | [
[
1.90083338,
2.99261208,
3.32470529
],
[
3.3435241,
2.05736555,
5.63693687
],
[
4.52290767,
2.05736729,
1.15607999
],
[
0.72144986,
2.9926106,
7.80556232
],
[
1.90082038,
0.46762332,
1.15611594
],
[
3.34353715,
4.58235446,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3808"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1246625209732804762376835 | 12466252097328047623768354844047978291670973924966014590822975314950471811537814865009550210303555227121239266188683050616744993193631214884330706895905694 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.547691 | [
[
11.62066023,
-34.54525729,
19.94264875
],
[
-11.62066023,
34.54525729,
-19.94264875
],
[
-18.97136227,
-8.12760943,
5.07816056
],
[
18.97136227,
8.12760943,
-5.07816056
],
[
11.62066023,
-34.54525729,
-19.94264875
],
[
-11.6206602... | [] | null | null | null | null | null | null | 41.546646 | 25.996503 | null | CO_9755687212456176806738724 | 9755687212456176806738724890547797812727946300753108774537578108871098059842782791786517539809395698226377039459036169128923876848232920256855823076565496 | 1843686557622256727582011464588856326478816121065202057444486948159929523396349426035364044110393337048857322522950646514716296625079480996020933232647912 | [
[
5.42385405,
0,
0
],
[
0.86107904,
5.70803768,
0
],
[
0,
0,
9.73507441
]
] | [
[
2.47616085,
3.38257779,
3.6116432
],
[
3.80877218,
2.32545973,
6.12343143
],
[
5.02852844,
2.32546166,
1.25585518
],
[
1.25640461,
3.38257608,
8.47921956
],
[
2.04562144,
0.52855905,
1.25589422
],
[
4.2393116,
5.17947864,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3045"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1246681573941777422704008 | 12466815739417774227040081963229322083735393738731633273103158645897389317169282210065374203440638282144903058637180514970983455194522162876738663179742486 | 2025-04-16T18:12:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,930.952924 | [
[
-2.00809389,
-42.48765269,
20.91662889
],
[
2.00809389,
42.48765269,
-20.91662889
],
[
1.25586941,
0.69925534,
-9.9269188
],
[
-1.25586941,
-0.69925534,
9.9269188
],
[
-2.00809389,
-42.48765269,
-20.91662889
],
[
2.00809389,
4... | [] | null | null | null | null | null | null | 66.774267 | 39.084941 | null | CO_1105210181410477377569130 | 11052101814104773775691302415475911146377863868346893232421864947733735590224638257992381762830025722267674786115234727114731995021615906545214334545677535 | 9271134010252947411911530708742025187622953633817220753053705506931953546094238682757298069434378283836423442565324616996239338505694072667306882074807789 | [
[
6.12454333,
0,
0
],
[
0.97231892,
6.44543968,
0
],
[
0,
0,
10.9927156
]
] | [
[
2.79604765,
3.81956152,
4.07821912
],
[
4.30081452,
2.62587798,
6.91449673
],
[
5.67814694,
2.62588015,
1.41809485
],
[
1.41871525,
3.81955959,
9.57462113
],
[
2.30988833,
0.5968418,
1.41813893
],
[
4.78697386,
5.84859789,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3081"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1247155515620283405110836 | 12471555156202834051108365029657710173439381682150822084382986553863464855416225817038467885545294960187938988042050561197093125345519272322467961554804484 | 2025-04-16T15:45:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,898.939144 | [
[
13.4896672,
-23.6306245,
34.72713384
],
[
-13.4896672,
23.6306245,
-34.72713384
],
[
13.47772439,
23.63496934,
-34.74803191
],
[
-13.47772439,
-23.63496934,
34.74803191
],
[
13.4896672,
-23.6306245,
-34.72713384
],
[
-13.4896672,
... | [] | null | null | null | null | null | null | 57.765156 | 46.898847 | null | CO_6310358117995323043576419 | 631035811799532304357641928074748418700399643398014547411266039901008830846662272544595948478369115448890338100644625627442245152740162987413389785843372 | 11963977954342290905448843435487902290248605999123434382465797518149871534476030511892898857447916594821373988337994246512801959979872021433732096216202931 | [
[
7.73774993,
0,
0
],
[
0.00003269,
6.08696525,
0
],
[
0,
0,
12.31968988
]
] | [
[
2.80458158,
3.60713002,
4.57051708
],
[
4.93320111,
2.47983544,
7.74917287
],
[
6.6733229,
2.47983755,
1.58927868
],
[
1.06445978,
3.60712818,
10.73041141
],
[
2.80456537,
0.56364753,
1.58932807
],
[
4.93321731,
5.52331813,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3944"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1247159050924677640961011 | 12471590509246776409610116267763538390005251012729385596160986405160509135074025401634151934458021199274755972166796013221919907082827777717405211604355544 | 2025-04-16T16:06:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.186512 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-166.87350533,
77.47110391,
91.08477421
],
[
166.87350533,
-77.47110391,
-91.08477421
],
[
166.88352429,
-77.51627236,
91.13082404
],
[
-166.88352429,
77.51627236,
-91.13082404
]
] | [] | null | null | null | null | null | null | 205.338039 | 136.876817 | null | CO_7963861193301547310306470 | 7963861193301547310306470995105219098723294472433427808896904070434040594483404829150173201194036929826959079373825859653347519574818397565803469624667550 | 7982497924881148150259227410505336823403508724471471387388290933518841657943733993477796370870140836117678126879925880620302780680850938485652995013759391 | [
[
2.70586046,
0,
0
],
[
1.04361312,
4.10922602,
0
],
[
-0.00000671,
-0.00005556,
4.27371501
]
] | [
[
1.87473333,
2.05458515,
2.13685755
],
[
0,
0,
0
],
[
1.55631367,
0.80081675,
0.83288413
],
[
2.19315294,
3.30835355,
3.44083098
],
[
0.31841681,
1.25374591,
2.96974255
],
[
0.72518949,
2.85542447,
1.30397256
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1143"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1247229329244376061872287 | 12472293292443760618722875501183688137494986952736887165805308810212685621366703127296682449836721511845773737402039014839343446358882131370611487246904894 | 2025-04-16T16:56:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,912.312383 | [
[
-16.82472705,
13.40252791,
14.60292337
],
[
16.82472705,
-13.40252791,
-14.60292337
],
[
-16.79377519,
-13.40729235,
-14.60665242
],
[
16.79377519,
13.40729235,
14.60665242
],
[
-16.82669988,
13.42504914,
-14.65437439
],
[
16.8266... | [] | null | null | null | null | null | null | 151.714521 | 69.409729 | null | CO_9859106034716470722467805 | 9859106034716470722467805170358644738129764248245463183525694697453747291693531968223259935802981766851746829835780488138541988947257257087325193636819347 | 12670281950507920767404854406342313648563405247298372509522740355764821120288005123896599325042102819722373342773655895739801935837331360489909254286585040 | [
[
7.17359318,
0,
0
],
[
0.00002349,
3.27208811,
0
],
[
0,
0,
10.91764814
]
] | [
[
2.6000963,
1.9390364,
4.0503696
],
[
4.57352005,
1.33305176,
6.8672787
],
[
6.18677011,
1.33305288,
1.40841089
],
[
0.98684625,
1.93903539,
9.50923752
],
[
2.60008472,
0.30299239,
1.40845469
],
[
4.57353164,
2.96909582,
9.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4288"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1247673066737191495460260 | 12476730667371914954602606282368649445671884481565702516424882327510637204046294207820460488870567388706868911604059224177515531817582468537244305555952609 | 2025-04-16T15:43:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,481.101183 | [
[
0,
-0.72929753,
-0.1798757
],
[
0,
-0.42930179,
-0.42930179
],
[
0,
0.02587231,
0.02587231
],
[
0,
-0.1798757,
-0.72929753
],
[
0,
-0.06349859,
-0.47447024
],
[
0,
0.15080577,
0.15080577
],
[
0,
-0.24092553,
... | [] | null | null | null | null | null | null | 1.343014 | 0.450912 | null | CO_1017462296786366132995374 | 10174622967863661329953742590142217171584596366771236359587229264757248849472361030095814777472509946224521507254734710056434364030162893388273788177214700 | 12954670832904516667928033690059953751331617490976766861557384186889702048228984381437317909885652313380476551600370454592129638201835522982964772440779973 | [
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] | [
[
4.44891576,
6.98058811,
6.94079603
],
[
4.44891576,
7.04960685,
2.40245162
],
[
4.44891576,
2.4115582,
7.05871344
],
[
4.44891576,
2.29366726,
2.33345933
],
[
1.48297199,
6.94015825,
6.980219
],
[
1.48297199,
7.02481773,
2... | [
true,
true,
true
] | O31Ti16 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 47 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7474"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1249995796120206190370738 | 12499957961202061903707386004725088896604445032881315534423501896168437810672996404942773761297996403275861970967261383162273326792273552148496162271532178 | 2025-04-16T17:15:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.980907 | [
[
-4.0973452,
33.71554131,
-20.68698846
],
[
7.79822214,
20.39577302,
15.77492049
],
[
25.56474614,
1.92706927,
-30.87788546
],
[
10.65125569,
-12.88095149,
28.82409167
],
[
0.08029699,
-13.02894469,
-24.13147074
],
[
-26.66897004,
... | [] | null | null | null | null | null | null | 57.329729 | 33.598061 | null | CO_8163416659549301943992646 | 8163416659549301943992646778793774885836457888024543090059908757447869229478917729185951721470009298249427288282001838054709422571040307038958380407669130 | 1368290784659872355440193494557265215953061689196967312224766869090646783305831222851024724030628306068408000820939532902667097216224672336553889023709144 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.891149,
3.22376098,
3.41310701
],
[
3.30270502,
2.23796198,
5.85850498
],
[
4.46654799,
2.25502598,
1.227514
],
[
0.69128001,
3.30656098,
8.06054302
],
[
1.87658202,
0.534728,
1.23139102
],
[
3.31830898,
5.00429198,
8.05... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2330"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1250472694878281008320600 | 12504726948782810083206001267246056671883519211260870463647163988690163000350029115013446607512456528855012166041510344833375402174492082527929660556226935 | 2025-04-16T15:43:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.139032 | [
[
-12.86769328,
16.34714355,
23.16318568
],
[
-3.63944234,
-13.13878019,
-1.23766499
],
[
19.80216235,
-20.42657087,
-38.49738647
],
[
4.50608471,
27.67734427,
22.58309879
],
[
-28.52693654,
4.2028149,
-78.40781478
],
[
19.76391348,... | [] | null | null | null | null | null | null | 83.541817 | 40.403812 | null | CO_9767991875584789873602358 | 9767991875584789873602358103393676438268769683989599736409081748746939290953009860850159585567360314595916097052171290920731918449376159800828711651143895 | 11219643209157055070882666842732769745109441366487009346997067846242268579657518179413163122749181518166194322666174683107231102826504838201743172968071156 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83063202,
3.36593302,
3.220532
],
[
3.712433,
2.38157603,
5.93549398
],
[
4.29912298,
2.31468098,
1.196971
],
[
0.81475299,
3.18713202,
8.16753398
],
[
1.78721202,
0.53444902,
1.34179798
],
[
3.16034502,
5.03952201,
7.88... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2100"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7019497906831155757156493 | 7019497906831155757156493468364695962517112703436585435786034863724165135973383842908892007661295314866021030896805847499464442414935661635746894171569953 | 2025-04-16T17:29:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.120243 | [
[
40.07386261,
12.28303108,
6.10694306
],
[
56.15445976,
0.77161831,
49.60389355
],
[
-42.97858528,
-12.63939601,
-40.51484843
],
[
-52.57090444,
15.58077242,
-25.52939365
],
[
-50.13566362,
-9.56797884,
-5.14107873
],
[
-46.2093926... | [] | null | null | null | null | null | null | 75.017521 | 41.50973 | null | CO_6104679691111072228709035 | 6104679691111072228709035700258184301503062524291195803395127680787018486671690925442034439176743551843297284289246969076717417960371637881695783353379518 | 7201618889941745413383584759858802556304493172383964759049955195830759598668016938239764659858540751657884932970693304605494517464297218640065407197594632 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78691602,
6.66791101,
1.28739702
],
[
3.773072,
2.891722,
1.14568198
],
[
0.06700998,
6.56099598,
1.251107
],
[
0.10463797,
2.80331902,
1.17217799
],
[
5.73610422,
2.8351412,
3.58443682
],
[
5.68369721,
-1.06725378,
3.65... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4947"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7021682582482192708113387 | 7021682582482192708113387329642733102416245481019220643545781922353668101677502182658149045496370000683758377223517786301851930217754759698353825749501575 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.249183 | [
[
14.53863402,
-16.2957554,
58.2409755
],
[
-14.53863402,
16.2957554,
-58.2409755
],
[
14.50018216,
16.30124067,
-58.26436423
],
[
-14.50018216,
-16.30124067,
58.26436423
],
[
14.52741885,
-17.1164391,
-58.23639283
],
[
-14.52741885... | [] | null | null | null | null | null | null | 69.797611 | 64.880104 | null | CO_5670606879761292841382725 | 5670606879761292841382725221740883713878142408246396058358554006015757601322577323720178534522816832982300231657348942565767898298633716800745149588310139 | 4038661755444869011976273790359756495808055042048090763826860559049607082393607586798610480762950333064735839256275836985784532440618186017467965136264127 | [
[
8.18415898,
0,
0
],
[
0.00003088,
5.22625184,
0
],
[
0,
0,
12.49949415
]
] | [
[
2.96638206,
3.09707198,
4.6372232
],
[
5.21780727,
2.12917979,
7.86227108
],
[
7.05832074,
2.12918155,
1.612474
],
[
1.12586865,
3.09707042,
10.88702035
],
[
2.96636689,
0.48394613,
1.61252414
],
[
5.21782244,
4.74230578,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3870"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7023088743814307624147190 | 7023088743814307624147190786411394806306479533636577158571871713185268507085198612934047071423715479318646247130632833722964566827313434490774513148001406 | 2025-04-16T19:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.345235 | [
[
-0.06700396,
-0.05943375,
94.74902517
],
[
0.06700396,
0.05943375,
-94.74902517
],
[
0.00646461,
0.02125481,
-20.13415242
],
[
-0.00646461,
-0.02125481,
20.13415242
],
[
-0.05836352,
-0.00828369,
-40.52420942
],
[
0.05836352,
... | [] | null | null | null | null | null | null | 94.749068 | 51.802495 | null | CO_6333108146427275980697818 | 633310814642727598069781858637799508699269748758187013418731646675187252376882223989719966323783672690990708509828299744580849408816929555947134494930540 | 6059054843903332214256756766971752381056016915290721440272060998272187814694358509402635595121959114067542589131940951927292910727005819549091132078738372 | [
[
4.43447093,
0,
0
],
[
-0.00000826,
3.62820328,
0
],
[
-2.21726505,
-1.8141431,
5.19685101
]
] | [
[
-0.00019247,
2.72128768,
1.29921289
],
[
2.21739008,
-0.90722773,
3.89763829
],
[
0.00004574,
0.90704318,
0.84652463
],
[
2.21715176,
0.90701666,
4.35032661
],
[
-0.00002145,
-0.90703493,
3.44495002
],
[
2.21721884,
2.72109477... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6969"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7026803133050213351286387 | 7026803133050213351286387183709466774668576506091465504196476190592425638166861176700311193313596151870040255686302998382586808664988364762962006499386092 | 2025-04-16T17:58:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.751922 | [
[
-17.76758743,
-37.81779789,
16.97524602
],
[
14.03894916,
54.75692188,
-7.73272242
],
[
22.41542495,
-21.50149409,
22.65647647
],
[
-17.02435332,
39.2885314,
-21.38394879
],
[
8.81772039,
-0.16032105,
-19.9725791
],
[
-46.199255,
... | [] | null | null | null | null | null | null | 58.95645 | 32.645461 | null | CO_1039833924867860996324041 | 10398339248678609963240414728822078147885700761996744452760007134433996919091623178957657580389960781500742892863643843778333512637312841396761623080785186 | 8518300389724832389223188273358842667413460614241064570204252579192054787555580139891299893414985174455190935005192532692558245124655046872866259367353905 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42939202,
7.07383499,
2.19207897
],
[
4.47117702,
2.22472799,
2.38930101
],
[
1.48283699,
7.002365,
2.39489198
],
[
1.47255,
2.25754598,
2.32115102
],
[
2.98032098,
4.61948498,
0.093917
],
[
3.00560899,
0.03283598,
4.584... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_62"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7009280669796829521038854 | 7009280669796829521038854959545586706535219497665631852883500573036620829945730752074808606966235206867574455560123483803936760607929187602220941318124575 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.681823 | [
[
-13.79151685,
-35.34311172,
96.01600471
],
[
-13.16638777,
13.80799307,
-69.30896785
],
[
18.22205513,
-16.90114778,
-17.61760725
],
[
29.64821054,
-7.49814939,
1.58283598
],
[
-24.72515842,
30.03464597,
-50.93583375
],
[
-12.8986... | [] | null | null | null | null | null | null | 103.239598 | 38.679076 | null | CO_1032457350499255408500244 | 10324573504992554085002445576890169981973975600207965451065070826427786558911453198088227024994261407879755620842376521789068149060603550745328098993337574 | 8928466929935668871837977563331897377216201631077494682075286852601565023275202045974678162002851126135124611182677261813733703948410310648438259579776064 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.873707,
3.18663602,
3.37672702
],
[
3.36699302,
2.26526302,
5.86025
],
[
4.394961,
2.072549,
1.44542998
],
[
0.76690801,
3.48432701,
7.76597402
],
[
2.06514999,
0.22008598,
1.38969799
],
[
3.17329901,
5.24514299,
7.90063... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2597"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7009553260014321331123907 | 700955326001432133112390702452528825970847390119245322855158061748367115859936435640045495123231829803836091338674491921956075290344020493571505154031088 | 2025-04-16T17:32:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.997032 | [
[
28.26798836,
16.52683013,
-6.51426241
],
[
16.08008666,
11.03724321,
-13.51576346
],
[
-19.82973483,
23.52178249,
-39.24524516
],
[
-11.3654762,
15.15435993,
49.66052861
],
[
17.6568077,
-4.84148191,
-68.79704631
],
[
-28.96977627... | [] | null | null | null | null | null | null | 86.747104 | 43.865065 | null | CO_5134324120107816471328993 | 5134324120107816471328993566111813031610329685131250239019678332856337178578556304641833085851438371749426789329504399787173535972514933037515677428007244 | 6029300896925970769830460099276150267497669508304619611912400498486323947816399538158716644889196531375109316574768849373393153416716101034679127382266021 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85866497,
3.46114201,
3.16395199
],
[
3.37494999,
2.17694599,
5.81924897
],
[
4.54811299,
2.24696497,
1.22894902
],
[
0.80718697,
3.07470202,
7.87749998
],
[
1.87543899,
0.63958701,
1.29492801
],
[
3.34052701,
4.97843998,
... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2339"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7007265560192597505237997 | 7007265560192597505237997219522370468309113142297979223362893640411071397576775968275396016414276887116980534494474821447508439308183375602536163991931439 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.724955 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-8.2334288,
-15.94624664
],
[
0,
8.2334288,
15.94624664
],
[
0,
8.1515647,
-15.84576533
],
[
0,
-8.1515647,
15.84576533
]
] | [] | null | null | null | null | null | null | 17.946368 | 11.921972 | null | CO_7903405252863404147275024 | 7903405252863404147275024118761480731647337803037287771456101045882955821814794150798037813957361663672662135763758741145341299525952183110321662238005022 | 4661737020848687847636079039954183315530322174446102442974829582020921402747058543897013289940829764440655695443566909110645895874760938482094011784468466 | [
[
2.9371444,
0,
0
],
[
0,
3.7653259,
0
],
[
0,
-0.00005529,
4.22595507
]
] | [
[
1.4685722,
1.88263526,
2.11297763
],
[
0,
0,
0
],
[
1.4685722,
0.73379577,
0.82357645
],
[
1.4685722,
3.03147474,
3.4023788
],
[
0,
1.14881711,
2.93655484
],
[
0,
2.6164534,
1.28940042
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1644"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7016244452267803164018891 | 7016244452267803164018891685234697637964962171205050300401549196789581093326344825918297626626515861672257994768155681567781046388356491600837276797894984 | 2025-04-16T19:03:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.125633 | [
[
22.65795269,
-32.74567499,
10.92914299
],
[
21.28020021,
22.61880829,
-17.77255487
],
[
-14.88755501,
-11.76814294,
-27.91228793
],
[
-15.48204706,
8.24059301,
3.82688089
],
[
-8.27263632,
-4.45089076,
48.50246807
],
[
-24.1863781... | [] | null | null | null | null | null | null | 66.04963 | 35.95395 | null | CO_9930042994715586409736344 | 9930042994715586409736344472995555200193864409029843780773561098473399043950806873633725574484374614573343420407400427278471065468254484549898493521055500 | 7861249549448273319784296135587640319942654313015223307083132935221667000783693921323870625844082888582062828816404212575676789793913064699789905198021800 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.764108,
6.78034398,
1.15592002
],
[
3.73553,
2.827658,
1.23613699
],
[
-0.00546402,
6.67281601,
1.21046602
],
[
-0.00506899,
2.80067599,
1.23079199
],
[
5.55497722,
2.78833823,
3.61880783
],
[
5.81217525,
-0.99225677,
3.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6225"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7029264169091921670694985 | 7029264169091921670694985852928963985986033355086103056529132167261275586732453032161454349322683333747447235053623858520115487982842988390816862904133367 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.204698 | [
[
-5.07153513,
3.03191576,
53.61926962
],
[
5.07153513,
-3.03191576,
-53.61926962
],
[
-5.05570953,
-3.03901004,
-53.57235202
],
[
5.05570953,
3.03901004,
53.57235202
],
[
-5.07153513,
3.03191576,
-53.61926962
],
[
5.07153513,
-... | [] | null | null | null | null | null | null | 93.223094 | 57.316456 | null | CO_4846944128485280102975861 | 4846944128485280102975861798646504658825339290331092353387172085883993222808263947151222083977696988138664242037776540161760973736337703997689326627253474 | 8452869469384366094371834413141675114740293184203459673116195012093509111675708884540228735518872301831020257767037116053683958589248258307717655212613753 | [
[
7.68081694,
0,
0
],
[
0.00002515,
3.50344787,
0
],
[
0,
0,
11.68960306
]
] | [
[
2.7839415,
2.07613998,
4.33675936
],
[
4.89690026,
1.42730795,
7.35284387
],
[
6.6242185,
1.42730914,
1.5079955
],
[
1.05662325,
2.0761389,
10.18160785
],
[
2.78392909,
0.3244161,
1.50804239
],
[
4.89691267,
3.17903188,
10... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4297"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7029832777606022645763661 | 7029832777606022645763661906880132757768122754652006270617734348947841312189321458918549388492665059338864434268824508505580083433968264770424326620033750 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.323051 | [
[
-14.96694233,
8.6183529,
23.71530824
],
[
5.02590517,
-19.20975524,
19.36298174
],
[
15.9998947,
-17.02632614,
-17.04194902
],
[
11.21907786,
18.46871083,
30.88096388
],
[
-17.21130915,
24.80506357,
4.2649423
],
[
-50.83060215,
... | [] | null | null | null | null | null | null | 61.558911 | 29.288063 | null | CO_3720235955067922940137443 | 3720235955067922940137443792946946085013500168361073232056225757163333537871913912867216607954663434467920197709702868078070194437775053442425537001904512 | 5814373069044148512576468410778585298268328361088426313827853381700094050779570094291389393044734662793539822961005851628559574839473172182489088424364740 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83836998,
6.70102401,
1.15789602
],
[
3.765382,
2.902001,
1.30888601
],
[
0.00287999,
6.665076,
1.17080202
],
[
-0.06154898,
2.758687,
1.11680398
],
[
5.67040321,
2.84305521,
3.67495582
],
[
5.75643421,
-0.93730478,
3.57... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6067"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7020992324433549226574456 | 7020992324433549226574456726825865520089515977940115236870009522797113597075632840598439780424025801148304450165015145230676542063898567284547471998663199 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.675973 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-40.09413809,
-29.86750356
],
[
0,
40.09413809,
29.86750356
],
[
0,
40.0872117,
-29.87405198
],
[
0,
-40.0872117,
29.87405198
]
] | [] | null | null | null | null | null | null | 49.996077 | 33.330171 | null | CO_1286367000368091137199241 | 12863670003680911371992411888331898442327414142778689663054928407542437985007468166404696429658933689956826119265366472933379554179657941421018606678593004 | 7112010479504365203969051864437991576171590903737759633496767366888424037090090504457915597508519728934556687908315240192206270348291452402484308136840599 | [
[
3.54163275,
0,
0
],
[
0,
3.32952429,
0
],
[
0,
-0.00006557,
4.73532338
]
] | [
[
1.77081623,
1.66472946,
2.36766179
],
[
0,
0,
0
],
[
1.77081623,
0.64886251,
0.92284484
],
[
1.77081623,
2.68059642,
3.8124788
],
[
0,
1.01584077,
3.29050755
],
[
0,
2.31361815,
1.44481604
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1533"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7011886775833738478005416 | 7011886775833738478005416543613226170283593930110848243778470296251509585492998390982907011203697338924658232742006498842848397296192646431611239074029919 | 2025-04-16T20:34:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,972.241783 | [
[
-0.28262371,
-0.31752858,
514.48683096
],
[
0.28262371,
0.31752858,
-514.48683096
],
[
0.22405039,
0.33175904,
-338.0138281
],
[
-0.22405039,
-0.33175904,
338.0138281
],
[
-0.0570552,
0.00008408,
-57.20804435
],
[
0.0570552,
-... | [] | null | null | null | null | null | null | 514.487007 | 303.236382 | null | CO_8181259014229812799391905 | 818125901422981279939190508420728690519260607385374641784898020629806263354631901829730428115822412561490501438543025046162083290810093099888313126734969 | 12521691482695743022168183654711703793503816709406604984492981301800708530916558114331578104849225903567384459802829170195003384442478442889516871416337812 | [
[
5.26545847,
0,
0
],
[
-0.00000746,
2.83524722,
0
],
[
-2.63275847,
-1.4176874,
5.68038572
]
] | [
[
-0.00022537,
2.12653311,
1.4200962
],
[
2.63291752,
-0.70897313,
4.26028906
],
[
0.00005589,
0.7088007,
0.92528835
],
[
2.63263614,
0.70875917,
4.75509703
],
[
-0.0000215,
-0.70881992,
3.76548121
],
[
2.63271343,
2.12637979,
... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6869"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7005439778829267751773315 | 7005439778829267751773315420927535734351150331537466098310423608057770998805384561989054090902882867186292930429048338334121716437695678532765634717064818 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.362301 | [
[
14.25295284,
22.87898778,
-0.66383972
],
[
15.62505922,
-30.94171303,
42.82214022
],
[
-2.96593359,
-2.04385918,
-13.2133051
],
[
-21.15858301,
37.21036247,
10.60773162
],
[
-15.63890492,
-1.4794651,
-82.81725199
],
[
-21.89980919... | [] | null | null | null | null | null | null | 90.106159 | 40.265811 | null | CO_7711375492643109437305630 | 7711375492643109437305630906291529481558978934305980235352642675602847619350977544424645017476167288004027519428240211825407146955522721759092361315210210 | 3073486605652818244269015826521550187975592939844085928475537903222477519440188353540553304760243938886430223510774124442255822625400943033220285498706879 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83250898,
6.70773102,
1.18844802
],
[
3.74858998,
2.94162098,
1.15371399
],
[
-0.05281898,
6.57007302,
1.184639
],
[
0.00785198,
2.66882799,
1.24944702
],
[
5.59312423,
2.84110323,
3.8016518
],
[
5.6918232,
-0.88749179,
... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5986"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7005734099879151011569732 | 7005734099879151011569732895667356373890941792660468457594665449011818440911108183581733045149930551287061889347600021133916970864492918069305149332557550 | 2025-04-16T17:11:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.181373 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-36.65942225,
-54.12455839
],
[
0,
36.65942225,
54.12455839
],
[
0,
36.64506579,
-54.08633047
],
[
0,
-36.64506579,
54.08633047
]
] | [] | null | null | null | null | null | null | 65.371103 | 43.567501 | null | CO_1281875386146207687882217 | 12818753861462076878822176145349655495444808698509898193653804848414028354191758602487061534998408631798542208640561040707988144878337207810228415561068272 | 8265691762653364075470725942564378981433974063631448545299522768826224390278100637318521661839133575819172138720536412456268802197919623474181384758485417 | [
[
4.00519735,
0,
0
],
[
0,
2.09184804,
0
],
[
0,
-0.00011033,
5.57826065
]
] | [
[
2.00259848,
1.04586881,
2.78913032
],
[
0,
0,
0
],
[
2.00259848,
0.40764887,
1.08712086
],
[
2.00259848,
1.6840888,
4.49113984
],
[
0,
0.6381766,
3.87625231
],
[
0,
1.45356106,
1.70200834
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1603"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7030505089779656256288551 | 7030505089779656256288551733342542991503339662633260925103247223539041502745480186281083446990608941509405710984705892305028903481578880793023762885522412 | 2025-04-16T18:09:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.204789 | [
[
49.82925226,
-1.46680174,
-13.41405764
],
[
-44.48397167,
3.75058588,
-4.60069598
],
[
17.73553024,
-76.85450342,
-7.67158851
],
[
-9.1855454,
6.67768964,
42.72256151
],
[
-9.45235767,
7.89708736,
-49.5508123
],
[
-15.04264277,
... | [] | null | null | null | null | null | null | 172.772993 | 60.589313 | null | CO_6968409380905483673317408 | 6968409380905483673317408578144015887492256365316650780264568770085019126650685458417486295229221468073094487582195248432073875655862318785491123949783300 | 6022825572293483473774069589616028098627100887054727031005573940968432936156899511281857606126483882897641120005670509631795903758620518400131658952464426 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.75644502,
3.45495302,
3.20548997
],
[
3.66422998,
2.62029497,
5.976018
],
[
4.39830699,
2.35201698,
1.53343999
],
[
0.994109,
2.25141398,
7.86171499
],
[
1.87141301,
0.48691398,
1.14557699
],
[
3.211053,
0.23592801,
7.64... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2263"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7033939848281112294969940 | 7033939848281112294969940946062161678570049218413894477723241556453571417428011347835613145222445005392487580569238578994607863725717103525166491521936941 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.962807 | [
[
58.19407913,
15.12915919,
-11.076171
],
[
22.35930718,
4.9926096,
-8.51571672
],
[
-50.10033209,
23.07004355,
1.68630456
],
[
-15.42884717,
-2.7889404,
-6.82900644
],
[
21.15003346,
28.5620931,
-0.16106964
],
[
-6.70076381,
-3... | [] | null | null | null | null | null | null | 68.193442 | 30.372713 | null | CO_1106255362894438620624829 | 11062553628944386206248291361277869598697757039562028825417992192228143094808095024530656121864484949120803034634306183760208502415278170290755460480058126 | 11049333602096069319389574721057213758955448561888277255644098717491895877436103965118263154248547064526135087184519183136506877187063232511428969853077717 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.496149,
7.00155398,
2.26108401
],
[
4.42245398,
2.27005499,
2.40867101
],
[
1.51484597,
7.04481401,
2.19913698
],
[
1.43415999,
2.304688,
2.28782201
],
[
2.92469302,
4.40730199,
0.16786201
],
[
2.95698702,
0.01265898,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1000"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7044298689639245727629378 | 7044298689639245727629378610190668250227270017100128238168942075249675695488221418736585774500695822583909395342130495639866009240692429559928111003506367 | 2025-04-16T19:57:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.187486 | [
[
12.07846513,
-7.71796705,
2.83046361
],
[
-1.06256762,
-7.24750586,
5.14390517
],
[
-18.00148888,
-5.15780693,
-12.79777199
],
[
-10.81296887,
-3.55741715,
13.84034414
],
[
-18.98659303,
7.81460747,
7.75482378
],
[
10.67977975,
... | [] | null | null | null | null | null | null | 55.326127 | 23.276366 | null | CO_2842511333531484080900555 | 2842511333531484080900555333887543192197379746146700798618521552283232017069551439291589586416235772875362408958263731328042605743570208724938246055470233 | 11653450977786697498033417995753983025003803442485635733606063669236572069253263454260394521091312813416222318325297139221785596057837607262574387158731177 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.50534801,
6.96580399,
2.29890801
],
[
4.52704898,
2.29973998,
2.36960101
],
[
1.46928302,
7.10149101,
2.28948098
],
[
1.52340298,
2.27608401,
2.24208998
],
[
3.01933002,
4.49356201,
0.05698101
],
[
2.92295801,
9.22595399,
... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_957"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7036629068690386217280511 | 7036629068690386217280511289056980222614373938296470701519209352421505597339111341692600015800919404984544666147023059357359954460457159152528767457287553 | 2025-04-16T21:37:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.113199 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
5.14221916,
45.75453333
],
[
0,
-5.14221916,
-45.75453333
],
[
0,
-5.13688083,
45.74724313
],
[
0,
5.13688083,
-45.74724313
]
] | [] | null | null | null | null | null | null | 46.042586 | 30.692444 | null | CO_4348497835903555846193002 | 4348497835903555846193002619847253308422677164674638036836253385887688016240027678534953300061169908513886376907184951580209038151706168988708328754323973 | 3844855651287403857688162505008925949093497741224573426446016608823497262501675040851089579789393131577620830745085414027770475232817930730448658692680668 | [
[
4.14612077,
0,
0
],
[
0,
3.49803444,
0
],
[
0,
-0.00007902,
5.49141951
]
] | [
[
2.07306027,
1.74897765,
2.74570993
],
[
0,
0,
0
],
[
2.07306027,
0.68169998,
1.07019684
],
[
2.07306027,
2.81625538,
4.42122296
],
[
0,
1.06724619,
3.81590781
],
[
0,
2.43070912,
1.67551204
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1872"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7044740288722586825767866 | 7044740288722586825767866793473538872499792315723877701093685628069719733985548873961052193864469102442898503841044473888507148189401428024121899204886741 | 2025-04-16T17:11:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.132746 | [
[
30.87357572,
-13.53632575,
6.67852231
],
[
-15.54300628,
25.89486788,
47.3473178
],
[
-41.45359499,
-22.05847198,
-20.90409151
],
[
3.26235402,
20.67326848,
-8.84769972
],
[
-18.65901801,
-25.37035317,
38.81879784
],
[
-53.7496390... | [] | null | null | null | null | null | null | 108.84154 | 42.761853 | null | CO_5781344966061411941773261 | 5781344966061411941773261618757635257606838268311931862559745759801584759012636763875158116062719398585930290887719942720790795146670863838269298668749820 | 411853993985459398248648389300230825388610443594449228429359507799447413188809598718181542727180666581205214156551429975757373908668001046244484574124861 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79054898,
6.673204,
1.219318
],
[
3.818234,
2.801786,
1.138241
],
[
0.00944401,
6.62064802,
1.17310902
],
[
0.00542798,
2.853695,
1.16690601
],
[
5.68521425,
2.90366823,
3.55950982
],
[
5.75883524,
-0.83383179,
3.6776428... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5974"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7047963681830105430535126 | 7047963681830105430535126706478540445292050997280817727291278207784704501922748976786237702320833696008862438757692486715929115887849170967433804437348816 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.948954 | [
[
-73.10766754,
-8.71847747,
-25.18798682
],
[
-18.24906107,
-9.65210284,
12.18188499
],
[
-11.68957415,
-7.70205057,
-31.15576595
],
[
15.11071695,
14.43781692,
47.4475123
],
[
33.3419932,
39.4877729,
-33.09559655
],
[
11.91918682,... | [] | null | null | null | null | null | null | 77.815022 | 41.542976 | null | CO_1779627136452933341034167 | 1779627136452933341034167520916379266919353990711956709018306804160770863729669137187405979899751063911817123109431034103799591346846161052611006595541382 | 4730615743614570753621141695844755044824036696317305517523549301340496995043564813326162762762214164245494964180143254354973801512227781773493970045243418 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.06936647,
4.74045347,
6.1596606
],
[
3.93241103,
6.89138097,
1.27437301
],
[
1.88730145,
0.74681446,
6.11085062
],
[
3.67923199,
2.82672702,
1.22926399
],
[
-1.83467557,
4.52961242,
6.20215862
],
[
0.065914,
6.50082001,
... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7569"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7034227350480259079440654 | 7034227350480259079440654654088895499757160955814366883704162525235560477005155851400430336740705745395240231140674366444367092122737815111475165814467374 | 2025-04-16T18:01:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.863924 | [
[
24.37120713,
9.68363513,
-3.50149557
],
[
-31.5991442,
-6.92126012,
-10.65263394
],
[
-23.66527738,
-14.11979854,
-23.38801975
],
[
33.28651245,
-10.69706769,
-13.73047382
],
[
11.65643259,
-20.90488908,
30.82159299
],
[
29.946254... | [] | null | null | null | null | null | null | 107.871221 | 32.7595 | null | CO_7087968818798243565576406 | 7087968818798243565576406015603857653958050353494384717178302259844266604209965900026854331295050262945033499165454182739825812742819616582824313565225462 | 9994655835739712157928097349777983424075919058461267036127964316577778891192935295581783697422295853433830126695119223852532056643868026307343595005529994 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.41490902,
6.97948301,
2.30215499
],
[
4.47500303,
2.30813998,
2.35758202
],
[
1.48441701,
7.01233999,
2.37828401
],
[
1.45647899,
2.37892702,
2.351777
],
[
2.95562401,
4.67112903,
4.60110099
],
[
2.95122697,
9.233236,
4.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_101"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1250748126631982333228945 | 12507481266319823332289458737212637793771286080199573819533872660840996647377711759792514031451861166136066034111634647107957672558127383676322898433253945 | 2025-04-16T20:30:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.119445 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-63.1706321,
-49.77316252
],
[
0,
63.1706321,
49.77316252
],
[
0,
63.15949394,
-49.73726444
],
[
0,
-63.15949394,
49.73726444
]
] | [] | null | null | null | null | null | null | 80.423233 | 53.605168 | null | CO_9080812714143038966533494 | 9080812714143038966533494096159606686895919832468659624434895323436729795429624623148178634011742599643927886148148579296973335250043203245588397284880668 | 8276746770626249329286438911934215778025340467484681633061313736027507667952825310744970209069466741058641966529598395779681446329524417549759607744293544 | [
[
3.60616085,
0,
0
],
[
0,
3.04247647,
0
],
[
0,
-0.00006873,
4.7762579
]
] | [
[
1.80308033,
1.52120382,
2.3881291
],
[
0,
0,
0
],
[
1.80308033,
0.59292045,
0.93082236
],
[
1.80308033,
2.44948724,
3.84543578
],
[
0,
0.92825599,
3.31895238
],
[
0,
2.11415166,
1.45730582
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1857"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1250891760697935261500548 | 12508917606979352615005483182891029882916245560663878011215491454880602368639813877374427901009630577757770832032580814841917955454110312635338387152510092 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.391467 | [
[
-8.94381523,
36.62388091,
88.55323584
],
[
66.14922198,
8.35026769,
-100.78623606
],
[
55.91941814,
-16.96608095,
-98.37296354
],
[
-105.58077234,
-25.22360516,
99.20722001
],
[
39.98527513,
-37.8938061,
-68.84206074
],
[
41.15819... | [] | null | null | null | null | null | null | 158.536476 | 76.283287 | null | CO_1279168747078973932569629 | 12791687470789739325696299374315794504980604768101000583167160533985133377180788365930149360406040559185702518358758453942058201017107596681900449140250495 | 13381803274430964002358654394016473710705746024193587908595214364012663958866556756207065387859272336164513998744273735946504129474421380464944479595755938 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.00139101,
3.12739902,
3.351845
],
[
3.213982,
2.24728502,
5.97346599
],
[
4.38227699,
2.19042699,
1.61192698
],
[
0.935009,
3.45124502,
7.621781
],
[
1.930823,
0.29254802,
1.46014799
],
[
3.13993603,
5.29377898,
7.762354... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2881"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1250904731573150431613548 | 12509047315731504316135488687903371377086167739137120233100189859481617458149912116879804894097578759778501436391697442547612105832677536586621252826370132 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.297082 | [
[
1.0271803,
-34.81120858,
20.21909467
],
[
-1.0271803,
34.81120858,
-20.21909467
],
[
-0.89048608,
5.70291902,
-10.33321663
],
[
0.89048608,
-5.70291902,
10.33321663
],
[
1.0271803,
-34.81120858,
-20.21909467
],
[
-1.0271803,
3... | [] | null | null | null | null | null | null | 57.163114 | 32.601873 | null | CO_7284671468282425622324646 | 7284671468282425622324646562476512838015140719483814745066599389667686575538856532601923023439122209016512204271115665169324634402827849115419025009667701 | 11761754284474164313224358290088616898687755810118179852452528424059551770892036422061047511440274057216737176160945323793060338509298825361348884518421318 | [
[
5.88181897,
0,
0
],
[
0.62447442,
6.2288087,
0
],
[
0,
0,
10.54037669
]
] | [
[
2.50193951,
3.6911863,
3.91040467
],
[
4.00435407,
2.53762245,
6.62997238
],
[
5.32710075,
2.53762456,
1.35974175
],
[
1.17919284,
3.69118449,
9.18063548
],
[
2.18970242,
0.57678201,
1.35978404
],
[
4.31659117,
5.65202698,
... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3125"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |