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_1128796563550713307774422 | 11287965635507133077744222516003787701133737398194137942748332537706917216841866948502144322917534553484423434636611912463434296404221261670626553490128873 | 2025-04-16T17:11:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.814266 | [
[
-0.23307586,
-0.28784313,
449.78265902
],
[
0.23307586,
0.28784313,
-449.78265902
],
[
0.18516477,
0.30902094,
-254.37377237
],
[
-0.18516477,
-0.30902094,
254.37377237
],
[
-0.06210645,
-0.00062967,
-51.4114934
],
[
0.06210645,
... | [] | null | null | null | null | null | null | 449.782812 | 251.856123 | null | CO_1312477477006404562762240 | 1312477477006404562762240167088135867973191827884306870654395825920589406905699501401241946498564486672954420774294718657541475881996026635728967310916301 | 13384300126324811638730178866308128121584375072392924172229656769654456817126000105522508118145574081282771234204519820135528413160039624271882705438461286 | [
[
4.87278365,
0,
0
],
[
-0.00000738,
2.92367019,
0
],
[
-2.43641927,
-1.46188843,
5.30667156
]
] | [
[
-0.00020887,
2.19285656,
1.32666754
],
[
2.43656571,
-0.73107491,
3.98000338
],
[
0.00005161,
0.73090816,
0.86441332
],
[
2.43630512,
0.73087344,
4.44225764
],
[
-0.00002007,
-0.73091789,
3.51774911
],
[
2.43637675,
2.19269943... | [
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_6784"
] | 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_1126331765020843006813958 | 11263317650208430068139583238119935399020037808735187450547833071559926770699924327607241940006965280498055930662457669828907607305330689657995912835072182 | 2025-04-16T16:33:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.771947 | [
[
31.82277499,
-16.37515686,
10.17190209
],
[
-31.82277499,
16.37515686,
-10.17190209
],
[
-47.74440865,
-16.01594425,
30.56714367
],
[
47.74440865,
16.01594425,
-30.56714367
],
[
31.82170449,
-16.29390829,
-10.12552355
],
[
-31.821... | [] | null | null | null | null | null | null | 58.942542 | 35.403167 | null | CO_1061684555063008196852296 | 10616845550630081968522968536880048422866827699662071747307773615269957376108148130244323843451982912397752568418128583778613572968315018308097183453636268 | 1268942889499407508943608818680586377869630414387713407249729213193588853067825198628895810581909627282418952849507479648208900676641279108788941810390021 | [
[
4.98267932,
0,
0
],
[
0.79103912,
5.24374754,
0
],
[
0,
0,
8.94322625
]
] | [
[
2.27475063,
3.10743988,
3.31787318
],
[
3.49896775,
2.13630751,
5.62535327
],
[
4.61950938,
2.13630928,
1.15370428
],
[
1.15420902,
3.10743831,
7.78952228
],
[
1.87923118,
0.48556621,
1.15374015
],
[
3.89448721,
4.75818133,
... | [
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_3099"
] | 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_1127085776923213275135761 | 11270857769232132751357618687045653582416017304666115219829633462344423010345267435253380617120756019333647203636474200413788444731859892190642400551210031 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.623177 | [
[
2.49620684,
-8.40524476,
17.00887031
],
[
-18.41418139,
7.1260707,
-2.33390589
],
[
-22.10248585,
-7.21736571,
-34.78745604
],
[
0.37462541,
-3.11268841,
-7.97511029
],
[
9.88643778,
21.24492473,
-48.85916199
],
[
-0.27283578,
... | [] | null | null | null | null | null | null | 87.071378 | 35.017077 | null | CO_1219699129600232556553880 | 12196991296002325565538804105216207095939597587934650631902073964405679179606439425013947631656173717148510257111551432018620123374696767689366887453628650 | 1704019402125720510826508431633910202595361132296197752803589873446774075885769610977965725778910967796225650222419289768972968980740989912207524718126122 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.05361599,
3.43756902,
3.31206902
],
[
3.54558198,
2.12623202,
5.86110901
],
[
4.54434101,
2.32523299,
1.24964398
],
[
0.541298,
3.15979901,
8.02908798
],
[
1.88504801,
0.38025502,
1.31222099
],
[
3.15619801,
5.18408699,
... | [
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_2059"
] | 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_1127296394544608659995558 | 11272963945446086599955582972522049292900531918673514130905789114938820208301754025399195454790415335341015379879913704568623399789252309841136564360556328 | 2025-04-16T19:04:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.778702 | [
[
16.4940034,
27.64896008,
-20.32205275
],
[
-31.60106124,
20.91230527,
-24.82406555
],
[
15.02967137,
-18.79464881,
-24.26182661
],
[
-25.66706749,
41.66364594,
10.53344454
],
[
-27.75405181,
-13.34859303,
-37.22203915
],
[
20.1295... | [] | null | null | null | null | null | null | 79.227721 | 40.363128 | null | CO_6057068382648960191844028 | 6057068382648960191844028058111307353908441429842523469791447277555100307500194666830506170152089637809545855042435563050266195297614757712377304891019572 | 5040387359552465559401021216687645629201798181852112327883667854440510470327775560523890854394668653372017367879314378320779291189299794691420830924938397 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.71588798,
3.39241999,
3.28438199
],
[
3.74766001,
2.14838698,
5.86516902
],
[
4.225164,
2.2309,
1.23538101
],
[
0.87732,
3.10639201,
8.06531001
],
[
1.69126901,
0.51510399,
1.30879203
],
[
3.28211299,
5.11147398,
8.09096... | [
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_2302"
] | 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_1126968683908608954348664 | 11269686839086089543486640070161806222321603142591312575901914862799176507932689227612084601554437204852042545602548650893370760711738009994831266538032718 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.142956 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-100.42110443,
47.88479709,
53.6081524
],
[
100.42110443,
-47.88479709,
-53.6081524
],
[
100.4007661,
-47.84126595,
53.56666402
],
[
-100.4007661,
47.84126595,
-53.56666402
]
] | [] | null | null | null | null | null | null | 123.495692 | 82.313321 | null | CO_1145009289069557919319854 | 11450092890695579193198549597754340862211346226785116915134109788068828549417965135231305362167040253508892927391236483529468547218568121539266203915766104 | 5064202098132792996443090609709241249912912344352912124303648768897320568015869078940680964673098484055302819139934190281419014773404986089287217549520256 | [
[
2.93660191,
0,
0
],
[
1.56257135,
4.32776496,
0
],
[
-0.00001015,
-0.00006097,
4.67552481
]
] | [
[
2.24958154,
2.16385195,
2.3377624
],
[
0,
0,
0
],
[
1.77282109,
0.84340576,
0.91119093
],
[
2.726342,
3.48429813,
3.76433393
],
[
0.47675619,
1.32042154,
3.24895427
],
[
1.08580509,
3.00728233,
1.42657059
]
] | [
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_1259"
] | 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_1126927883508111567819954 | 1126927883508111567819954151261071698372051884312244930844796241761336339665291431024455857639098909863362992630334069022554555761393733671276470171210384 | 2025-04-16T18:22:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.374806 | [
[
0.85807895,
24.04482125,
14.41200747
],
[
-72.04780746,
-7.37595149,
-18.34574339
],
[
31.70087097,
20.92789304,
-25.24659497
],
[
-25.70714251,
28.79409139,
-14.63829681
],
[
-10.80509118,
-28.4830277,
-46.85733679
],
[
62.701325... | [] | null | null | null | null | null | null | 105.299163 | 50.959896 | null | CO_1270537062843101763081735 | 12705370628431017630817352749645658267193476549649898831530802232997154136509928970362399641171643803415754219463414091577296793879183717412360559728909495 | 2960464557790322425486116059767132556825168739745554555385444668478002049846877207943867231933698215256478258461435530703470313578065508433890132612402924 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.77109598,
3.36722199,
3.22430403
],
[
3.81095299,
2.382486,
5.98950101
],
[
4.24847098,
2.17380802,
1.20008002
],
[
0.92608802,
3.17754,
8.24644997
],
[
1.74207802,
0.52135802,
1.34138802
],
[
3.144807,
5.09011702,
7.922... | [
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_2433"
] | 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_1127177895877367100056767 | 1127177895877367100056767030295417443798451711346626491398176664782186100266398937401930862593817424850343416001751812802596052445178667514333041753639607 | 2025-04-16T21:17:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.826742 | [
[
14.00173569,
-6.37959707,
25.92080332
],
[
-14.00173569,
6.37959707,
-25.92080332
],
[
13.99455025,
6.38529922,
-25.93300491
],
[
-13.99455025,
-6.38529922,
25.93300491
],
[
14.01378326,
-6.50259254,
-25.90973509
],
[
-14.01378326... | [] | null | null | null | null | null | null | 47.62306 | 41.584106 | null | CO_5092182750542295119726118 | 509218275054229511972611844535246465501758808976059207991641784466390200383770822058152617356701887053108878824325039391198081844996933818702065378463314 | 2002874955956245286511912519960518044917787092974171999369350705817295047105702533532271338514866960673662927557315027834694668185809434907010889972530058 | [
[
7.04937503,
0,
0
],
[
0.00002774,
5.00177778,
0
],
[
0,
0,
10.95211049
]
] | [
[
2.55507595,
2.96404886,
4.06315488
],
[
4.49432695,
2.03772892,
6.88895574
],
[
6.07964194,
2.03773066,
1.41285665
],
[
0.96976095,
2.96404736,
9.53925403
],
[
2.55506207,
0.46316009,
1.41290055
],
[
4.49434082,
4.53861787,
... | [
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_4417"
] | 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_1127144886625682698972263 | 11271448866256826989722638141425276627801543197107801746624804822061874908969930421251890084224814900124782977114444547476609393056940640350798367913212995 | 2025-04-16T16:30:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.847685 | [
[
9.15982003,
36.79614477,
59.0137971
],
[
-5.48527718,
-38.3677234,
7.23871849
],
[
-9.11540724,
-31.54085795,
74.56697608
],
[
1.54695178,
2.78559612,
-8.14387586
],
[
-13.00458343,
-9.51725546,
-8.15991833
],
[
-18.53829633,
... | [] | null | null | null | null | null | null | 81.474845 | 34.190392 | null | CO_7787293068660866010264045 | 7787293068660866010264045841372100274999998883669288974824263467612309932154001607952647251729088017948361128489788549866253987488815604114733820284608136 | 5390828591250039316041081700915851136002639416345408007362447097843065401668419181755003238698892192628523907391369469010446752448723197398879836544699726 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75626702,
6.45465501,
1.035477
],
[
3.78429998,
2.85312598,
1.20427301
],
[
0.042146,
6.76138901,
1.07796703
],
[
-0.04848899,
2.968275,
1.23494402
],
[
5.76197321,
2.87455321,
3.64149282
],
[
5.8758412,
-0.93700177,
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_5461"
] | 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_5789441070383079406837727 | 5789441070383079406837727757765354811857208062669254692944899940245095159312486739725798294053285808963010892194464437637444297743952702094595709337345962 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,974.656044 | [
[
-404.67675561,
396.64193864,
69.7352051
],
[
-205.58406308,
68.07504578,
49.92167383
],
[
-68.71995373,
380.86906798,
164.33220025
],
[
-148.97454079,
110.81983465,
184.46505822
],
[
634.18748593,
1780.48901104,
1859.40599059
],
[
... | [] | null | null | null | null | null | null | 3,077.233644 | 544.430875 | null | CO_1274011048248738834490339 | 12740110482487388344903396605231889746370462981075995337918142712325285802946853366516283468643162128406485582242525909576525536913786288288253090444773038 | 11697875827333336034714663601333473447066238892020619080840241379851427853505830816757781604424766584358183593070893889985786315580868821290532386369807146 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
6.01828302,
4.91144403,
0.12841698
],
[
5.10516523,
2.99205025,
2.51969483
],
[
-0.47191778,
4.09194125,
4.70216982
],
[
0.37046302,
3.634956,
1.57595002
],
[
-1.65172778,
2.3254962,
4.7550068
],
[
5.25427521,
1.58572022,
... | [
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_5719"
] | 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_5792480280521644281536585 | 5792480280521644281536585294640757254010883707997488597172411278535477480339322041899828298880491156732049413435592471525054916008968724308672400872165930 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.127988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-140.41320091,
65.26766341,
75.63421725
],
[
140.41320091,
-65.26766341,
-75.63421725
],
[
140.36714401,
-65.20997854,
75.56335853
],
[
-140.36714401,
65.20997854,
-75.56335853
]
] | [] | null | null | null | null | null | null | 172.326056 | 114.853881 | null | CO_9414588934195173181821645 | 9414588934195173181821645970891775932571198745896412797165515573056645832562269911008130095028159509334463767403249807485684921861485253534854267985033187 | 3741262928234032683626419160883823896233713895240760586884578332401180991247093969048838310088027160777009315636127930089953336176512995344507645106032185 | [
[
2.75070898,
0,
0
],
[
1.06091057,
4.17733474,
0
],
[
-0.00000682,
-0.00005648,
4.34455007
]
] | [
[
1.90580625,
2.08863905,
2.17227508
],
[
0,
0,
0
],
[
1.58210892,
0.81408996,
0.84668884
],
[
2.22950354,
3.36318814,
3.49786132
],
[
0.32369443,
1.27452623,
3.0189648
],
[
0.73720921,
2.90275195,
1.32558537
]
] | [
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_1117"
] | 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_5795090086507192404330190 | 5795090086507192404330190113129599653966881973989908024203576814718281342535964571651106520863329229046091237195680300497304353446386664005232501621031071 | 2025-04-16T16:31:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,032.268956 | [
[
-5.84407699,
-9.02225804,
1.60437053
],
[
-38.26740999,
1.27943311,
-65.15926904
],
[
39.97371002,
-35.90827534,
85.04572328
],
[
4.75020758,
2.28847185,
40.69929945
],
[
51.32030315,
24.93359328,
-43.80981231
],
[
31.01597916,
... | [] | null | null | null | null | null | null | 127.932673 | 54.78152 | null | CO_5680010069716851135414168 | 5680010069716851135414168683228086122995875728118837372980346581118147320128269087473676604101506667809596611774532637120553670925150236511402870882171407 | 1556513199364313174613289275134149201372962052360505739069339598487235132081024892837133105112490051753846765597172258756233398944905055379625082927300324 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.86492345,
4.81250243,
6.23856363
],
[
3.77081501,
6.731925,
1.406014
],
[
1.76847047,
0.65510143,
6.02030162
],
[
3.72978202,
2.70807701,
1.04360501
],
[
-2.00111753,
4.60309345,
6.1427336
],
[
-0.09201699,
6.76529301,
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_7609"
] | 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_5814962915365296193487413 | 5814962915365296193487413487115055917944494770146537833091481879543900303284823750668346915791509471759092114614528950124873125684999656285549919403983996 | 2025-04-16T18:01:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.096785 | [
[
19.56852702,
18.25125077,
5.3978021
],
[
30.27115672,
-10.53542444,
-1.85325811
],
[
-21.85416535,
3.9112917,
-2.35516777
],
[
-29.66523262,
-9.3742784,
-6.82570407
],
[
-9.65845534,
-9.55893977,
-7.73643052
],
[
8.95137129,
-... | [] | null | null | null | null | null | null | 53.305208 | 28.220001 | null | CO_1237291802688030903867599 | 12372918026880309038675995390311406206473443501275711186345087587410178548138927161660965413416724236865075454339493949858279784543444494430451846528705424 | 3717778414995489289794833274589702584510395552785247026065871570815004259246205702536109685689634353533960105188721814089901545815431200728352965380181557 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.478336,
7.03274401,
2.23332099
],
[
4.43526599,
2.27699901,
2.31481598
],
[
1.44161398,
7.08223298,
2.26621401
],
[
1.487199,
2.29970098,
2.36371502
],
[
3.02289398,
4.51675098,
0.15135099
],
[
2.95949701,
0.01184801,
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_790"
] | 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_5818040956967987294386871 | 5818040956967987294386871544403855420682798179365970162557321961556758187533076365733756621749332675890908924570671850091012453354044277589356601597276636 | 2025-04-16T18:26:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,876.811 | [
[
6.86906732,
1.57597246,
53.90828801
],
[
-6.86906732,
-1.57597246,
-53.90828801
],
[
7.2454631,
-1.58706164,
-53.95452668
],
[
-7.2454631,
1.58706164,
53.95452668
],
[
6.85210837,
1.60081645,
-53.96583982
],
[
-6.85210837,
-1.... | [] | null | null | null | null | null | null | 60.156751 | 53.740039 | null | CO_3553810005735427555044039 | 35538100057354275550440399325468753425660925490740133975911243602883876414317692532645237576205754159924042035229756204606043924475689820716674958781764 | 8461356377287319468372394295200015859114526864704919996568709050537462857580596287883327151645431843982084654666761290697180131292804847069201045780874576 | [
[
9.58808151,
0,
0
],
[
0.00002981,
3.4015394,
0
],
[
0,
0,
15.25382899
]
] | [
[
3.47523583,
2.01574899,
5.65906189
],
[
6.1128751,
1.38579009,
9.59476756
],
[
8.26911304,
1.38579119,
1.96779189
],
[
1.31899796,
2.01574802,
13.28603769
],
[
3.47522132,
0.31497935,
1.96785306
],
[
6.11288968,
3.08655986,
... | [
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_4201"
] | 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_5819723945913399323117209 | 5819723945913399323117209134561103590276590335808607776706215482537615565462894242419267328418011756745080288561357404068791950411696793663579911521873010 | 2025-04-16T18:40:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.041631 | [
[
-2.66755394,
-36.21725437,
18.21299482
],
[
2.66755394,
36.21725437,
-18.21299482
],
[
4.95011385,
11.3359377,
-14.68892223
],
[
-4.95011385,
-11.3359377,
14.68892223
],
[
-2.66755394,
-36.21725437,
-18.21299482
],
[
2.66755394,
... | [] | null | null | null | null | null | null | 62.601441 | 37.159139 | null | CO_7700954422836686290280124 | 7700954422836686290280124950319359352186726812065341097226421049636237997770752691532736053921820797584539976256927553688401150338171720096796556121552458 | 13384315314597720662951283143857929939965149449432053356467702697530966177342171378989908993895366001203608034293987865101379929044057109126137456473309883 | [
[
6.58141858,
0,
0
],
[
0.69875112,
6.96968022,
0
],
[
0,
0,
11.79407788
]
] | [
[
2.79952702,
4.13022608,
4.37551888
],
[
4.48064288,
2.83945419,
7.41855941
],
[
5.96072066,
2.83945656,
1.52147315
],
[
1.31944925,
4.13022405,
10.27260533
],
[
2.4501516,
0.64538603,
1.52152046
],
[
4.83001831,
6.32429451,
... | [
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_3186"
] | 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_5822827045020302037406853 | 5822827045020302037406853913663556204407307242061303183786346343585596646682727645532375912366051255914219530504549265417836292310378410078206605237281821 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.500249 | [
[
18.88259275,
20.04800661,
25.16901259
],
[
-7.38488581,
-60.62195981,
14.81691289
],
[
-16.98684596,
-3.7857985,
9.80729537
],
[
-4.42990153,
-55.78602603,
20.59163541
],
[
-12.26388188,
-28.99182184,
3.40732486
],
[
6.54317832,
... | [] | null | null | null | null | null | null | 62.841861 | 33.665927 | null | CO_5787290823386725846484459 | 578729082338672584648445983242591995900155885525473795900218755197248323599042547666906937064257880688012085851777860827509132701592490594166284398902411 | 1958620841409596850421209641761517645137705834136113032289998415915111968174019384868007076447562124465370347390133031161774057416151829943332851981380820 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.39983102,
6.81091502,
2.28082898
],
[
4.49007399,
2.38277699,
2.32979598
],
[
1.486702,
6.99811899,
2.26428198
],
[
1.502607,
2.472841,
2.316845
],
[
2.944487,
4.64529999,
4.63958302
],
[
2.94182101,
9.19551799,
4.573487... | [
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_340"
] | 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_5798940433327165875769103 | 5798940433327165875769103527215029584270796003426379473537371422238205494798898787933202280766887438307534497960803843330887329537893052677711910014744856 | 2025-04-16T18:09:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.786476 | [
[
20.99181857,
-18.37077624,
-12.34964999
],
[
-21.41063282,
-2.71972552,
-6.70207186
],
[
1.4149518,
7.68730934,
38.84816845
],
[
12.70347556,
3.71852189,
1.11014264
],
[
-48.59591796,
-45.12387,
11.76919956
],
[
-39.3497494,
3... | [] | null | null | null | null | null | null | 67.351622 | 33.876906 | null | CO_1019669788466801493410353 | 10196697884668014934103534056165393744784552733992230823594761493132926634873963656499683715900223382987585020319638906514544541326245325135298193432824422 | 10615156604733400200377594205891380076198839773022672727454703043670320770106586524012578908538976429622722003524478469377664250789855421408918805352518269 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.439238,
7.04859398,
2.32735398
],
[
4.504938,
2.300318,
2.34890298
],
[
1.28233798,
7.11151501,
2.07419299
],
[
1.49364502,
2.25096598,
2.33493699
],
[
3.04823802,
4.557458,
0.14629899
],
[
3.027278,
9.11395299,
4.596651... | [
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_687"
] | 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_5799822566497949036486232 | 579982256649794903648623282873500860460563850433705150828808121801618381143506886811445632658838789467256748795005401008687659211141186293088038957536188 | 2025-04-16T17:20:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.56163 | [
[
-13.24876235,
11.2624343,
32.64830694
],
[
-70.34452953,
-12.37343057,
-34.49412111
],
[
4.46560396,
29.60699509,
2.01698603
],
[
40.25100275,
-51.60489996,
4.55390464
],
[
11.18286494,
-67.15153733,
-3.40113318
],
[
-85.35862728,... | [] | null | null | null | null | null | null | 94.49333 | 46.56517 | null | CO_1312227295428435949550870 | 13122272954284359495508709971311970650595307961219819508531896181778018579400646832069762033051982319609509425336960633921962531631886448929267304621473809 | 5380127568859559153075439856032361831356624109860707022416189112828632641041684200956425085552376881698442064204154060152066328991660850883427893640263653 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86682898,
6.66006701,
1.22097601
],
[
3.84917801,
2.96265101,
1.213566
],
[
0.02094002,
6.43920298,
1.27488801
],
[
-0.01843299,
2.92520198,
1.05813701
],
[
5.68909323,
2.93017122,
3.52955283
],
[
5.77964625,
-1.09752177,
... | [
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_5153"
] | 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_5804071978777276554951431 | 5804071978777276554951431709237492349792581510208884743172244895037054176215882183573112503498181463395278506730156628972887845710748213859862285751942732 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.177372 | [
[
-10.14330129,
-1.69809335,
0.28982303
],
[
-19.31966747,
2.38452451,
-1.43146313
],
[
9.8869137,
24.72278668,
-10.18136811
],
[
11.27746941,
-17.49241474,
13.36563607
],
[
6.2688802,
25.34434779,
-1.09397418
],
[
-8.41719436,
... | [] | null | null | null | null | null | null | 68.471449 | 25.644784 | null | CO_8286618050952126594567585 | 8286618050952126594567585293235912918782403127641329070278622784286917351766629680340696436065231603381440165588199090580330480949876613266761268039008869 | 7616354801226780965074129883716125304954873686988509429780937889944320200925963433136327934066826830395664556753063102748858544221158783203276212670984052 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.785297,
6.66208699,
1.19855102
],
[
3.80402299,
2.75300998,
1.27516302
],
[
-0.05104502,
6.58166702,
1.16841898
],
[
0.01557898,
2.81667498,
1.19049599
],
[
5.66690721,
2.86801121,
3.6530918
],
[
5.71207322,
-0.83404579,
... | [
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_6153"
] | 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_5806661047798613078631858 | 5806661047798613078631858008749317516041752417285578410775947581750032120078480863857838230898478987437369828667598838279980366343317783934767335331992055 | 2025-04-16T17:32:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.813727 | [
[
32.42584461,
9.29115497,
6.07320693
],
[
43.16868239,
-1.62641611,
0.26428651
],
[
-32.44639301,
1.95203218,
-13.24362021
],
[
-45.42136093,
-16.14415206,
3.67261193
],
[
-16.90863391,
50.66283715,
1.49899172
],
[
-5.57338901,
... | [] | null | null | null | null | null | null | 80.159661 | 39.586255 | null | CO_8890043700018119570952960 | 8890043700018119570952960519033070329348220361737338172033310009829236851636393541693224438064117634303691515470116209707514110399212063433851530779867654 | 5878759696862902779542580978766548968714422550246330481446289836935089811011794977985637294941285232791001030964350180623502031318129885966565341261109193 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.59817099,
6.98353598,
2.32423999
],
[
4.37962401,
2.28321002,
2.342852
],
[
1.54456499,
7.192728,
2.22653402
],
[
1.46779402,
2.295986,
2.34649999
],
[
3.027386,
4.38719701,
0.04159899
],
[
2.98764802,
0.01652499,
4.6264... | [
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_1054"
] | 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_5806256310807493283373725 | 5806256310807493283373725944237036434020538099304560622201379364547660548028547043693441385351718958848214740063906608859452072855706807295357460851351704 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,893.812435 | [
[
12.44705288,
-15.52597005,
70.01168611
],
[
-12.44705288,
15.52597005,
-70.01168611
],
[
12.15909791,
15.52967134,
-70.07391855
],
[
-12.15909791,
-15.52967134,
70.07391855
],
[
12.44740962,
-15.3912979,
-70.03585853
],
[
-12.4474... | [] | null | null | null | null | null | null | 75.408643 | 71.438827 | null | CO_9923217064508481470955043 | 9923217064508481470955043052611874413525101789386456821970621121322767349796636632865861717096858594935231165769571191365876134313770424983004536193117157 | 12098614446452394826610255566479035688875420529626359717957419156202799278966411378501350363817752119896403680569376716661188677095355544996344489445166808 | [
[
8.61245203,
0,
0
],
[
0.00003031,
4.93567499,
0
],
[
0,
0,
13.02992008
]
] | [
[
3.1216177,
2.92487658,
4.83400759
],
[
5.49086484,
2.01079881,
8.19591303
],
[
7.42769612,
2.01080056,
1.6809007
],
[
1.18478642,
2.92487497,
11.34902006
],
[
3.12160268,
0.45703916,
1.68095292
],
[
5.49087986,
4.47863637,
... | [
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_4335"
] | 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_5806318487646603886277725 | 5806318487646603886277725080661824898983160726411333204807428035339915487247091613125923625706401425315033320613786493988620746791821865694170542495730709 | 2025-04-16T15:44:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,973.573956 | [
[
-0.26630831,
-0.40209313,
547.57629841
],
[
0.26630831,
0.40209313,
-547.57629841
],
[
0.24069478,
0.41209086,
-277.65665821
],
[
-0.24069478,
-0.41209086,
277.65665821
],
[
-0.03440091,
-0.00575793,
15.33327017
],
[
0.03440091,
... | [] | null | null | null | null | null | null | 547.576511 | 280.188963 | null | CO_4910140256071457544884882 | 4910140256071457544884882808997419071950701249565449605230120183386485391197443065828435071037241696245221973004146095783284164995747553196369823087743901 | 10542318263096116574178818942712183922994899325697867648967012146109627893923209568738830247812074978111948448412050348496531756368996694382524226633351069 | [
[
4.2443136,
0,
0
],
[
-0.00000689,
2.82954207,
0
],
[
-2.12218181,
-1.41481421,
4.70198621
]
] | [
[
-0.00018241,
2.12225934,
1.17549631
],
[
2.12230736,
-0.70753178,
3.52648926
],
[
0.00004466,
0.70737783,
0.76591502
],
[
2.12208019,
0.70734968,
3.9360706
],
[
-0.00001819,
-0.70738044,
3.11690802
],
[
2.12214299,
2.12210791,... | [
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_6926"
] | 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_5807328271955110668900212 | 5807328271955110668900212331443949964811371713189618375583202247983159496581854742441608072815017410861657909849564807547831872324088949666514073558134478 | 2025-04-16T19:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.451324 | [
[
-11.03401812,
13.33926688,
-17.21250563
],
[
0.58459935,
-15.28862662,
-10.00979026
],
[
-11.75030942,
7.00739885,
-10.19524891
],
[
-13.69559698,
9.95952865,
-2.86287754
],
[
-24.84736339,
2.73886764,
9.1369211
],
[
3.33427616,
... | [] | null | null | null | null | null | null | 46.865382 | 27.418613 | null | CO_2422404643812646389038539 | 2422404643812646389038539811327536496471942202592426264616804889135120607080746265825676346724566168418234910569596191588854692267871229954938868699607635 | 3825956568603954357160699986568297885369838030127098854119437705021238321509165277343854490047840002595802767628681886831815329012438050688721931270154426 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46013399,
6.85347299,
2.44025803
],
[
4.364993,
2.38289098,
2.25080998
],
[
1.56354901,
7.20716898,
2.54680702
],
[
1.60557299,
2.419756,
2.09819298
],
[
3.01972902,
4.59968301,
4.46434698
],
[
2.97491401,
9.28669301,
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_482"
] | 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_5809945205610319943907907 | 5809945205610319943907907018552798846389546904605373604046961021411266882908440990416359534546985346232919030476212592655277616913888299742100825200915671 | 2025-04-16T18:16:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.440361 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-19.88032543,
17.88235526,
8.73842396
],
[
19.88032543,
-17.88235526,
-8.73842396
],
[
19.87661733,
-17.87147587,
8.72476003
],
[
-19.87661733,
17.87147587,
-8.72476003
]
] | [] | null | null | null | null | null | null | 28.131229 | 18.74956 | null | CO_4710693408892527004278428 | 4710693408892527004278428015198570396547406594200214613769776644155229400478318107860818044954957963215601314884975319605354169020544097294982934487249992 | 4399439618001311504110327494843378074307141775222137008489590991962091549827891051803558918479923380403683897527892371501653132559836814496274804679237911 | [
[
3.17684554,
0,
0
],
[
1.91447726,
4.5947451,
0
],
[
-0.0000122,
-0.00006613,
5.08435214
]
] | [
[
2.54565521,
2.29733933,
2.54217601
],
[
0,
0,
0
],
[
1.96152373,
0.89543515,
0.99086532
],
[
3.12978669,
3.69924352,
4.09348665
],
[
0.58412625,
1.40187749,
3.53304245
],
[
1.33033878,
3.19280137,
1.55130958
]
] | [
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_1072"
] | 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_5811957335356278631995456 | 5811957335356278631995456565172249660416959011531765577082525372084217346464084157818571023995578134333133109140578201125165172052470547990177684590942826 | 2025-04-16T15:44:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.436823 | [
[
-20.41734975,
37.15537833,
-20.45777471
],
[
17.36172335,
-41.9004435,
3.94650432
],
[
15.51327893,
33.12566676,
-7.61763976
],
[
-11.24563617,
-48.32287918,
4.60876279
],
[
-13.09566864,
-13.67583254,
18.10091357
],
[
-7.65699423... | [] | null | null | null | null | null | null | 49.82776 | 32.981231 | null | CO_8384646288375302891284326 | 8384646288375302891284326832546031568952135335110689323335357294559740671380056171266011442902037247534203291789226933664305777960141661602827309691745626 | 8963210831386668678227079915831815234946157502023890078847835214347392969003304447057408133628374863524721446295227325080159267765321948953992094226079368 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46630499,
6.88222002,
2.35848897
],
[
4.44276401,
2.36962101,
2.31762601
],
[
1.43468599,
6.93633299,
2.28338502
],
[
1.55357799,
2.44586699,
2.339213
],
[
3.00034801,
4.719255,
4.53690898
],
[
2.96114503,
9.20256902,
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_185"
] | 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_1129892158230895993494915 | 11298921582308959934949152254157560476151380628674067815648853704473039279628643140140382040608646758024486574018384748068807071138461841304061872083544897 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.454354 | [
[
42.16016148,
13.92910659,
19.94220793
],
[
3.02107855,
-12.95793903,
37.8848296
],
[
-38.0153463,
37.64859151,
28.79625334
],
[
11.30434936,
8.2513045,
20.29872008
],
[
12.22589179,
-53.65879171,
-53.41110768
],
[
-15.38903092,
... | [] | null | null | null | null | null | null | 104.801054 | 58.930756 | null | CO_4322807776451810593383781 | 4322807776451810593383781518491753875190442396996465389863910740442350945838949465117898488222089523565189817004136263578846012335430863725129342968355517 | 4437301746632300092381389827746691643272405861076580791648056561810251175881432379579945355604991207151650325763169399175380555477112559347614725181084265 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69615497,
6.71199603,
1.243798
],
[
3.71796798,
2.88532499,
1.16568001
],
[
0.18529099,
6.68384602,
1.20221599
],
[
-0.10753998,
2.75205201,
1.18214298
],
[
5.72564524,
2.84755623,
3.7539668
],
[
5.80095823,
-1.08151775,
... | [
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_5212"
] | 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_1130068058607606103168861 | 11300680586076061031688611723994168312610978030172492237622754955449910859672143406408670259701827199185742304366226616605274684939216675886995936040215661 | 2025-04-16T17:19:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,913.020583 | [
[
168.21175667,
-132.35440064,
35.98995059
],
[
-168.21175667,
132.35440064,
-35.98995059
],
[
-350.77114711,
106.15591982,
86.08868047
],
[
350.77114711,
-106.15591982,
-86.08868047
],
[
168.21247015,
-132.3236447,
-36.01167398
],
[
... | [] | null | null | null | null | null | null | 376.458149 | 206.389997 | null | CO_1211955834094236989665556 | 12119558340942369896655566281170354073317233569148983230671115611255500083508589210131463726951532267076994823596946623332853056876815613147774645424049807 | 9166611150016362736497259988637303623867491397438852515787383253850152908260892105341949357682654283517471793483480994454846190372639946733786982203194838 | [
[
4.77463712,
0,
0
],
[
2.17657918,
4.59192193,
0
],
[
0,
0,
8.78168604
]
] | [
[
3.02041507,
2.72116866,
3.25794287
],
[
3.93080107,
1.87075321,
5.52374322
],
[
5.00455711,
1.87075476,
1.1328651
],
[
1.94665912,
2.72116728,
7.64882113
],
[
1.93212559,
0.42520776,
1.1329003
],
[
5.01909058,
4.16671424,
... | [
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_3470"
] | 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_1130808093629441404338328 | 11308080936294414043383284853331252250463905811280929191423666345681834302905612854421168814406146295374668743757788184484272310225595991337235945701578235 | 2025-04-16T16:07:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.137134 | [
[
7.71435719,
35.2199832,
-8.63564791
],
[
-0.63441333,
-14.45054315,
22.43357331
],
[
-8.02655424,
-16.02914613,
23.65726662
],
[
-10.72971264,
25.97184861,
38.23190376
],
[
-15.13491712,
-3.34701654,
-9.6750717
],
[
-33.79420099,
... | [] | null | null | null | null | null | null | 64.577987 | 31.535558 | null | CO_2124634383792988307025490 | 2124634383792988307025490943323839206173504489521476858722900688431675169864128979812894353296252146334504134373255323938662931110292292193172245134231359 | 4926677206453953927674878767653722366644012445240108068370725693800703820823365291438195401233087860537951442506969085528873302703786081477274427686602347 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.88023801,
6.55960102,
1.285427
],
[
3.680986,
2.80989601,
1.14667498
],
[
-0.01403399,
6.71315402,
0.99296899
],
[
-0.13408097,
2.85208599,
1.03475198
],
[
5.62269524,
2.9654122,
3.54049881
],
[
-1.24350076,
-0.77962277,
... | [
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_5776"
] | 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_1130686867428602376735997 | 113068686742860237673599705758514876812473239769005403278399774690672417088074484987501801069903987254026034028614218515478454037799064802424008527219216 | 2025-04-16T16:07:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.841927 | [
[
10.5980626,
-7.32058258,
11.84869164
],
[
-10.5980626,
7.32058258,
-11.84869164
],
[
10.63131627,
7.31264176,
-11.81850959
],
[
-10.63131627,
-7.31264176,
11.81850959
],
[
10.60495415,
-7.58319695,
-11.85137142
],
[
-10.60495415,
... | [] | null | null | null | null | null | null | 38.470979 | 28.495353 | null | CO_2629032756515392266133041 | 2629032756515392266133041410087053349499543002281740100064582231446193165155425892743892584076212315597430855656589506026066316266688784035679988801020065 | 7564718308143296828832182643814578086526546207750091328345180134000182364910493262066564623195201663561733501908958261147275569872024698573756471248433485 | [
[
6.60684801,
0,
0
],
[
0.00002791,
5.19733187,
0
],
[
0,
0,
10.51911982
]
] | [
[
2.39468119,
3.07993409,
3.90251843
],
[
4.21219479,
2.11739795,
6.61660145
],
[
5.6979911,
2.11739976,
1.35699948
],
[
0.90888489,
3.07993252,
9.16212052
],
[
2.39466736,
0.48126828,
1.35704166
],
[
4.21220863,
4.71606394,
... | [
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_3929"
] | 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_1130118293337490697963265 | 11301182933374906979632650921904651730656437152322374912403618431474003225397608424954730189941113593737507215454400650298616293526432348453315972252078332 | 2025-04-16T20:14:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.687804 | [
[
-1.16353166,
18.69760974,
-20.81582567
],
[
1.16353166,
-18.69760974,
20.81582567
],
[
-1.04723182,
-18.69917005,
20.49683502
],
[
1.04723182,
18.69917005,
-20.49683502
],
[
-1.16444841,
18.56464457,
20.47622403
],
[
1.16444841,
... | [] | null | null | null | null | null | null | 51.648225 | 32.723278 | null | CO_1047372658190322757607849 | 10473726581903227576078492579154939521185500995484673489147583340365675962423135119961390471298345046681152817284999009741102872692973246332166636986248920 | 2490992652912592847572256978928420635541150470051233592977915603870855568200782402329524869314926142449636595127818905877633063467041670075225833699217150 | [
[
4.83932859,
0,
0
],
[
0.00002652,
5.15050906,
0
],
[
0,
0,
8.66133407
]
] | [
[
1.75403958,
3.0521869,
3.21329323
],
[
3.08531554,
2.0983222,
5.44804109
],
[
4.17361915,
2.09832397,
1.11733932
],
[
0.66573596,
3.05218533,
7.5439951
],
[
1.75402641,
0.47693247,
1.11737406
],
[
3.0853287,
4.67357678,
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_4598"
] | 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_1130581617712839788863964 | 11305816177128397888639642662358491538393548840989689704573168129110693166272956426076797056380828816839259313310518981882052783684460498238196535777145882 | 2025-04-16T18:27:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.012717 | [
[
16.74016223,
23.42641556,
-3.72121527
],
[
19.35976345,
-35.2981743,
44.58560021
],
[
-2.5157476,
0.79146003,
-27.19949465
],
[
-24.33527395,
35.49409247,
14.74270989
],
[
-15.81321861,
5.35204615,
-103.27553746
],
[
-21.83029362,... | [] | null | null | null | null | null | null | 108.225148 | 45.1968 | null | CO_5431518168016745115275062 | 5431518168016745115275062296129660916052863590694453042518365522903907942534835694548524943529042639425273776137293762590908332748612684304832731090141795 | 12373634024789836807832979676673406110831619160382445467052502560825400944479786884685134504373516498258556998224081819278134310707648464693912516827086592 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84244603,
6.72442502,
1.18213202
],
[
3.73384102,
2.94921398,
1.14120201
],
[
-0.05860702,
6.56565899,
1.205624
],
[
0.00225202,
2.66059902,
1.25532099
],
[
5.57770824,
2.83809724,
3.82314481
],
[
5.68570623,
-0.8706058,
... | [
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_6288"
] | 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_1128484749649448733256910 | 11284847496494487332569109628070562401807122045584299006248733650289110300695702092764558940980881746992213400921848456867551658891555288006879449709111697 | 2025-04-16T16:48:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.34665 | [
[
-28.42182358,
8.31923882,
-6.54813868
],
[
22.07547311,
-14.09470284,
-9.9520915
],
[
9.0479347,
-8.28266889,
29.70866581
],
[
-41.41750779,
7.31620291,
-17.56104893
],
[
45.6388629,
-12.01030686,
4.41797995
],
[
10.89923359,
... | [] | null | null | null | null | null | null | 77.546896 | 38.593566 | null | CO_1275592619575006950971588 | 12755926195750069509715883550939757356198347621683012294281474763670556940230818183866960944201782323110365353000894603404635191622069639131237226200431582 | 8241990793511714637643981846040460115133604268447365231983049896755199679745332451869210095616922561076781436757884201697809294879880746343812563750744088 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85900202,
6.583824,
1.19495198
],
[
3.79949498,
2.86057801,
1.14063003
],
[
0.33534301,
6.73493401,
1.00903597
],
[
0.00323798,
2.80195703,
1.27471201
],
[
5.5639862,
2.9448932,
3.63840083
],
[
5.99226221,
-0.77684977,
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_5534"
] | 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_1127976188252532345762804 | 11279761882525323457628046237476436308233375277974275186170150200439010701562954834710246043124550683529848672085289037474988391020661893516133545691175399 | 2025-04-16T18:54:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.411549 | [
[
21.09821182,
14.15811054,
-13.92904374
],
[
21.7371515,
-5.74076924,
2.92684498
],
[
-8.27591067,
35.79167455,
-45.82699426
],
[
8.34930903,
-60.32743519,
3.48547405
],
[
-33.41264212,
31.10741431,
13.39244609
],
[
-12.2035107,
... | [] | null | null | null | null | null | null | 107.788558 | 48.019078 | null | CO_3786210284018957599153655 | 3786210284018957599153655805290510253722478769478572852533600871109743503917680798580791141493391390731883180063167230355316769933799800482083507307247442 | 12977936171082449475607303745723582279970259354141813101776254838088359591729574425377621394009341573823256946273856662511596675462141849058882630305144593 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73116799,
6.75193801,
1.19717902
],
[
3.79097602,
2.92674702,
1.22904602
],
[
0.030865,
6.54147199,
1.23972302
],
[
-0.00534501,
2.784345,
1.22878402
],
[
5.70273822,
2.75657923,
3.66574083
],
[
5.64344624,
-0.96226776,
... | [
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_6024"
] | 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_1127913615082801555742117 | 11279136150828015557421176118325755770431390143727098917282651990944639958463590805862101025903061300030213556218025273406620541815091752061440270602238633 | 2025-04-16T17:44:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,925.198184 | [
[
-3.82336872,
-47.39033845,
20.72930217
],
[
3.82336872,
47.39033845,
-20.72930217
],
[
1.58769839,
-6.26136605,
-7.53083625
],
[
-1.58769839,
6.26136605,
7.53083625
],
[
-3.82336872,
-47.39033845,
-20.72930217
],
[
3.82336872,
... | [] | null | null | null | null | null | null | 71.868311 | 43.983477 | null | CO_9525670772943765781532077 | 9525670772943765781532077110777143918223466361521886959708956377125131591781339069787286143600054275473607378562248449506085146108688995963538805591300170 | 3263626603989743298984384994261350857887291226828343563436396972783275356597640541291182862723512047079724874027158318758537379701403566688255925506575165 | [
[
6.24188372,
0,
0
],
[
1.31552796,
6.51169566,
0
],
[
0,
0,
11.2284349
]
] | [
[
3.04196318,
3.85882482,
4.16566941
],
[
4.51544819,
2.652871,
7.06276594
],
[
5.91916904,
2.65287333,
1.4485034
],
[
1.63824236,
3.85882274,
9.77993207
],
[
2.38419935,
0.60297723,
1.44854843
],
[
5.17321204,
5.90871878,
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_2949"
] | 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_1128320200875630756269182 | 11283202008756307562691820790888770618817618409980539782103044463883314601245222023047553935071166364268018883048398423902731311865530034098603501825617284 | 2025-04-16T19:05:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.57766 | [
[
3.50647689,
-16.20473304,
12.59368197
],
[
-3.50647689,
16.20473304,
-12.59368197
],
[
3.52722802,
16.20685308,
-12.59117036
],
[
-3.52722802,
-16.20685308,
12.59117036
],
[
3.50647689,
-16.20473304,
-12.59368197
],
[
-3.50647689,... | [] | null | null | null | null | null | null | 40.188753 | 22.366045 | null | CO_1178582163378158553018604 | 11785821633781585530186047879490725422026660652233368587440419189320953974793942148177420231093714443501079245632051015793034321420316860110632860715836090 | 5373713628182992529552162517302803150665923091154709159579669835592450591903729447579691739216451003135194430025431966042900586751199248279047291538164450 | [
[
6.05951242,
0,
0
],
[
0.00003016,
5.83494836,
0
],
[
0,
0,
10.35464318
]
] | [
[
2.19629971,
3.45778494,
3.84149886
],
[
3.86324287,
2.3771633,
6.51314467
],
[
5.22595032,
2.37716531,
1.33578155
],
[
0.83359232,
3.45778323,
9.01886216
],
[
2.19628469,
0.54031088,
1.33582309
],
[
3.86325795,
5.29463754,
... | [
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_3796"
] | 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_1128333666919855853620400 | 11283336669198558536204002569640582159415081921652230513762252200780674007145909481313773632676700139596054830077108593888740183069449342770820822001411988 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.791999 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.00698088,
55.66060984
],
[
0,
3.00698088,
-55.66060984
],
[
0,
3.00936677,
55.61650508
],
[
0,
-3.00936677,
-55.61650508
]
] | [] | null | null | null | null | null | null | 55.741774 | 37.146546 | null | CO_8877831416687466678760504 | 8877831416687466678760504431923023659362639018236310012144269925037057636398344140841043944960740024336015083273694250039321333200521269382685419515650631 | 1491725507904610470654920933015397698828908239172333662471329323869707970909320875018160073831783416284674892361979685033095284555613177114737938335932216 | [
[
4.65047914,
0,
0
],
[
0,
2.428868,
0
],
[
0,
-0.00012811,
6.47698042
]
] | [
[
2.32523935,
1.21436989,
3.23849021
],
[
0,
0,
0
],
[
2.32523935,
0.47332563,
1.2622681
],
[
2.32523935,
1.95541421,
5.21471237
],
[
0,
0.74099395,
4.50075963
],
[
0,
1.68774589,
1.97622079
]
] | [
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_1599"
] | 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_1128304249834993897029352 | 11283042498349938970293527639691223883815962728213194091779233247023614920036079556680842977031024602467669396572885635758080158332137212575126908512643302 | 2025-04-16T20:26:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,902.236411 | [
[
12.19492605,
-13.61240388,
69.87285798
],
[
-12.19492605,
13.61240388,
-69.87285798
],
[
12.19090339,
13.63044041,
-69.91494093
],
[
-12.19090339,
-13.63044041,
69.91494093
],
[
12.21301863,
-13.57012501,
-69.88486364
],
[
-12.213... | [] | null | null | null | null | null | null | 73.877972 | 70.863625 | null | CO_9104495839190066034598974 | 9104495839190066034598974760951817705148210554009697343073351557961362501428862959317985651398042971382998608841709968695414509306023761527312657232963357 | 1122154669406567262548236275933761673352011247874524747065428370255388785932463403980821041208630940337697490456992719636515764862717945353359543967805972 | [
[
8.34331291,
0,
0
],
[
0.00002936,
4.78143515,
0
],
[
0,
0,
12.62273508
]
] | [
[
3.02406714,
2.83347419,
4.68294486
],
[
5.31927532,
1.94796135,
7.93979075
],
[
7.19558061,
1.94796304,
1.62837255
],
[
1.14776185,
2.83347263,
10.99436318
],
[
3.0240526,
0.44275668,
1.62842314
],
[
5.31928987,
4.33867899,
... | [
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_4348"
] | 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_1128857026015371067729880 | 11288570260153710677298802740068674229923798863128010784577741770563422358141327735990036798088692102111750094042485018475119913383946463428065278774847249 | 2025-04-16T20:26:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.990431 | [
[
0.01094932,
-0.01094932,
0
],
[
-0.01094932,
0.01094932,
0
],
[
-0.01939383,
-0.03276387,
-32.1901872
],
[
0.01939383,
0.03276387,
32.1901872
],
[
-0.03276387,
-0.01939383,
-32.1901872
],
[
0.03276387,
0.01939383,
32.19018... | [] | null | null | null | null | null | null | 32.19021 | 21.465301 | null | CO_1909236017444676361344040 | 1909236017444676361344040491969565575329666904788671637550152956668381210532404800154974056397358620757263836744035482085907098968525817990125838107490406 | 12158626203602879206781004997286674259467598539585290007738388054205059191521814749977465124870569233051433265505058303664535085440612164715620708850125603 | [
[
4.10103614,
0,
0
],
[
1.0094767,
3.97485273,
0
],
[
-2.55529376,
-1.98745541,
5.27585471
]
] | [
[
0.75697435,
2.98129176,
1.31896359
],
[
1.79824491,
-0.9938943,
3.95689078
],
[
0.25241218,
0.99370752,
0.85939356
],
[
2.30280691,
0.99368986,
4.41646081
],
[
-0.25238287,
-0.99368473,
3.49732075
],
[
2.80760195,
2.98108205,
... | [
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_6716"
] | 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_1128835971960610606865115 | 11288359719606106068651154478178761695988528778297575756832439036964822324171276029602505021738047320586561796043156660673040751723320270083089367068329777 | 2025-04-16T18:52:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,940.506905 | [
[
1.36941273,
-48.59689757,
22.79569645
],
[
-1.36941273,
48.59689757,
-22.79569645
],
[
-7.31288666,
-8.04351346,
-3.34328749
],
[
7.31288666,
8.04351346,
3.34328749
],
[
1.36941273,
-48.59689757,
-22.79569645
],
[
-1.36941273,
... | [] | null | null | null | null | null | null | 67.661164 | 41.393903 | null | CO_8608999103889204679235018 | 8608999103889204679235018323783245576472221165790585478622734536402995121595097745250870430195075584690081020048778253343845104686264424181477270637801122 | 8327447112042700710696597493485171364694071731218979973365629007499733663658501742009850120809901058708153035828506700645615483630055483711757152645150300 | [
[
5.90378169,
0,
0
],
[
1.24427019,
6.15897882,
0
],
[
0,
0,
10.62022801
]
] | [
[
2.87719017,
3.64980515,
3.94002898
],
[
4.27086142,
2.50917382,
6.68019945
],
[
5.59854738,
2.50917603,
1.3700428
],
[
1.54950423,
3.64980318,
9.25018575
],
[
2.25505522,
0.57031596,
1.37008539
],
[
4.89299639,
5.58866318,
... | [
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_2963"
] | 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_1130234210575805399226198 | 11302342105758053992261983011293466072776889635117196699040608818424831649834054677921738228484611576512702368086692258578392538671727653098532795159307413 | 2025-04-16T19:01:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,948.312459 | [
[
67.14813699,
-61.33877574,
27.54351841
],
[
-67.14813699,
61.33877574,
-27.54351841
],
[
-127.20761296,
4.65204223,
47.98401198
],
[
127.20761296,
-4.65204223,
-47.98401198
],
[
67.15890427,
-61.39986095,
-27.53802633
],
[
-67.158... | [] | null | null | null | null | null | null | 136.036332 | 71.68185 | null | CO_9916702233700384042169924 | 9916702233700384042169924933183721631853983040826217285667672684647985207947270183857047036179956193905817295705852515622241557536531110707969559084936160 | 3120104410757079186964866176950056141140136022707287982029213705876893635959388393731862976428971716375628151119431943143380091473431649353086368806884170 | [
[
4.99814518,
0,
0
],
[
1.56076957,
5.08541849,
0
],
[
0,
0,
9.05023372
]
] | [
[
2.73649781,
3.01361431,
3.35757216
],
[
3.82241686,
2.07180429,
5.69266161
],
[
4.94643682,
2.07180604,
1.16750857
],
[
1.61247792,
3.01361275,
7.88272531
],
[
1.95611314,
0.47090515,
1.16754485
],
[
4.60280155,
4.6145136,
... | [
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_3573"
] | 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_1130481715360236909356118 | 1130481715360236909356118940888922297145206177842935480651342683375489837965257425645793652506661266348775810858055300369637775586200736147309977086964255 | 2025-04-16T17:44:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.528416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-148.90408779,
69.14762529,
80.54803438
],
[
148.90408779,
-69.14762529,
-80.54803438
],
[
148.92694481,
-69.20890614,
80.6111901
],
[
-148.92694481,
69.20890614,
-80.6111901
]
] | [] | null | null | null | null | null | null | 182.940623 | 121.937212 | null | CO_4501843413812684805859502 | 4501843413812684805859502268008057778517419142634817982848649277381799344913415518862024806800026692268253419258147915400827577667379758008797283766033557 | 5107570832275453971054688519672638216076942367334811793187881484126550423796934855909419687869004140493280778467776126185365597660853516825285579723271591 | [
[
2.73575947,
0,
0
],
[
1.05514475,
4.15463183,
0
],
[
-0.00000679,
-0.00005617,
4.32093838
]
] | [
[
1.89544861,
2.07728775,
2.16046924
],
[
0,
0,
0
],
[
1.57351051,
0.80966555,
0.84208727
],
[
2.21738667,
3.34490994,
3.47885121
],
[
0.32193522,
1.26759946,
3.00255738
],
[
0.73320263,
2.88697612,
1.3183811
]
] | [
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_1132"
] | 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_1131123117344706547752629 | 11311231173447065477526297111949016696226698487226140354014525528530230703771850299159444547643888156547119296730310425941301029951192767260435725820146940 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,884.100991 | [
[
6.31483207,
-4.43553375,
66.10850341
],
[
-6.31483207,
4.43553375,
-66.10850341
],
[
6.31298496,
4.43548477,
-66.10964356
],
[
-6.31298496,
-4.43548477,
66.10964356
],
[
6.31783348,
-4.43814332,
-66.08734628
],
[
-6.31783348,
... | [] | null | null | null | null | null | null | 72.3376 | 63.801722 | null | CO_1017607843758384478638648 | 10176078437583844786386486439531968358694437709107193863935189137430185949618365850460826819531073424633566409929530015899678224261460689491155398945375007 | 1042849421282420478311826689455071257192531519382378128948596611932046778485894125153174674012106919996722621591379358715416052892357158732325799417407919 | [
[
9.2684786,
0,
0
],
[
0.00002918,
3.74169334,
0
],
[
0,
0,
14.345294
]
] | [
[
3.35939513,
2.21732396,
5.32200178
],
[
5.90911292,
1.52436925,
9.02329235
],
[
7.99347624,
1.52437053,
1.85058797
],
[
1.2750318,
2.21732288,
12.49470629
],
[
3.35938067,
0.34647736,
1.85064548
],
[
5.90912738,
3.39521599,
... | [
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_4122"
] | 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_1131021948464828791397323 | 11310219484648287913973236895032162769416342388703492646675009859737953395852987335117559215547921071898703790199441578317587536237096370159270036703071862 | 2025-04-16T20:03:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,962.22124 | [
[
0.04224377,
-0.0850334,
-0.01344705
],
[
-0.04224377,
0.0850334,
0.01344705
],
[
0.02107304,
0.08879048,
0.01815544
],
[
-0.02107304,
-0.08879048,
-0.01815544
],
[
0.04224377,
-0.0850334,
0.01344705
],
[
-0.04224377,
0.0850334... | [] | null | null | null | null | null | null | 0.26803 | 0.176729 | null | CO_1181064005440285612747260 | 11810640054402856127472604219367715957389801476765408798701467282889884610921732291027634856954183333853625059740563255237750532429815370189302696373863639 | 13113527459360201693932502521476094778056641573836732320330928898507965456339484869246131456216212458417895772069701467261492099915750359020734157184508327 | [
[
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_2946"
] | 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_1131252472926788363414247 | 11312524729267883634142477215480066532338252858195535207687270101389685666891757291848790144112852436524686943222663703020058874223404630060870470059685023 | 2025-04-16T20:28:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.949364 | [
[
-0.01613363,
-0.09244252,
76.30319258
],
[
0.01613363,
0.09244252,
-76.30319258
],
[
0.01206172,
0.04540628,
-0.38978651
],
[
-0.01206172,
-0.04540628,
0.38978651
],
[
-0.01111014,
-0.00761892,
7.22962335
],
[
0.01111014,
0.00... | [] | null | null | null | null | null | null | 76.30325 | 27.975165 | null | CO_7575509402900182398200012 | 7575509402900182398200012039178112910448088209232094070800375602736290236825972054101871760066003878500955919816233862623718542593458834175289771808286185 | 12501670108440477211070488464299480088203685038496763146987999467697040906126140130682922272258294149851183916085178616236551283049149154326928400474837170 | [
[
3.9134393,
0,
0
],
[
-0.0000079,
3.54073119,
0
],
[
-1.95674726,
-1.77040114,
4.76851112
]
] | [
[
-0.00017107,
2.65568144,
1.19212755
],
[
1.95685489,
-0.88535128,
3.57638301
],
[
0.00003976,
0.88517613,
0.77675141
],
[
1.95664391,
0.88515393,
3.99175924
],
[
-0.00002007,
-0.88516375,
3.16100687
],
[
1.95670374,
2.65549376... | [
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_7032"
] | 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_1131291813818333866029681 | 11312918138183338660296817134706057650985932251142477761752595954294861464906537221146448589966499096178384733314735140755362420526435388301136616580046881 | 2025-04-16T16:09:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.519848 | [
[
7.88580225,
-63.13053612,
24.87897268
],
[
-7.88580225,
63.13053612,
-24.87897268
],
[
-24.96978524,
-18.63311767,
6.50249457
],
[
24.96978524,
18.63311767,
-6.50249457
],
[
7.88580225,
-63.13053612,
-24.87897268
],
[
-7.88580225,... | [] | null | null | null | null | null | null | 72.822177 | 52.891893 | null | CO_2866818504607296911655871 | 2866818504607296911655871792585690135983334083729908246943432186815087638716883737418055889667514024609307392256998037024818506625925748835773122231284889 | 1762322905269631201444931876275147956824942972231497652968751454169088093137197549559116132288611707988536084456201623948869069996312852870630011637527009 | [
[
5.83553076,
0,
0
],
[
1.82225976,
5.93742577,
0
],
[
0,
0,
10.56650325
]
] | [
[
3.19496864,
3.51851304,
3.92009734
],
[
4.46282178,
2.41891286,
6.64640596
],
[
5.77515922,
2.41891491,
1.36311209
],
[
1.88263129,
3.51851123,
9.20339133
],
[
2.2838389,
0.54980026,
1.36315446
],
[
5.37395155,
5.38762583,
... | [
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_3553"
] | 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_1131257227015990713360212 | 11312572270159907133602124361066530757835528819319254813670541827593629265920692291725173763477776202699852582174099831765847625394839796804062876074995955 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.808705 | [
[
2.6760194,
-10.72127494,
-9.71197742
],
[
3.2570927,
12.94915873,
-5.32396264
],
[
-9.92703063,
-7.98761964,
1.34066499
],
[
4.50702214,
10.2816467,
6.10016362
],
[
7.83504377,
-10.17629591,
9.3313489
],
[
24.08164288,
4.45084... | [] | null | null | null | null | null | null | 42.187489 | 22.613892 | null | CO_5349937768220098398315609 | 534993776822009839831560931369087586337305064799186321478458892281554277320921133708519443012037778488292044753191656614829136104970691992469364093272803 | 11400568454041832818793365345483936950673419805310935068555697084791968868057294952900159205049865376573505666144562777367128431863619816819677338241341320 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76797301,
6.59197698,
1.25003499
],
[
3.75713598,
2.79071201,
1.23885501
],
[
0.04043099,
6.70976602,
1.19437798
],
[
-0.014629,
2.90884199,
1.15598903
],
[
5.72655321,
2.95899921,
3.60506383
],
[
5.7127112,
-0.90889579,
... | [
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_4865"
] | 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_1129187149698238480937830 | 11291871496982384809378304350235881334640636954571284383593852703856609743698874614066641249783215781478718288102808033466943215725039949810912212752807013 | 2025-04-16T20:49:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.724063 | [
[
26.4468786,
18.20760779,
-56.74806363
],
[
79.2235939,
-26.63400939,
-8.15530083
],
[
-22.84536349,
-47.84091601,
-18.74466694
],
[
-77.62377802,
43.23143266,
0.09645838
],
[
-63.39622891,
50.02179132,
-5.59828879
],
[
-8.34147324... | [] | null | null | null | null | null | null | 102.395005 | 55.583119 | null | CO_7700852358854912603005220 | 7700852358854912603005220657572627220598849760394265564748376559166582361021968068890237967484004482953571662137977409288823564979352604587592608419795097 | 8586719080425589044016080283132375459432891354740118029263607033774448185622221596888567948254439748696348140609321749499034863977767191200843986385231837 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85381101,
6.58676898,
1.23354302
],
[
3.73416398,
2.79039302,
1.23379798
],
[
-0.02082,
6.81214398,
1.22576798
],
[
0.12216798,
2.9097,
1.23068901
],
[
5.70123324,
2.8955952,
3.65241683
],
[
5.69099223,
-0.77041979,
3.67... | [
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_5364"
] | 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_1129181591782469232262358 | 11291815917824692322623589872677705817454343870980899264116869135971414901917514280630819670390313983008731491619639836470670543342473695390451601885664827 | 2025-04-16T18:11:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.534516 | [
[
-8.0495582,
21.83589073,
-21.7872033
],
[
27.99494251,
-19.09930395,
38.95165825
],
[
15.86860847,
-8.39399475,
1.11357101
],
[
-31.83046411,
-14.12324786,
40.21934421
],
[
-27.03147795,
12.60583458,
-30.19449109
],
[
-32.62189584... | [] | null | null | null | null | null | null | 93.077564 | 36.246576 | null | CO_4850489388048129437821484 | 4850489388048129437821484249779095270110184398075767701420370827543560076732833159390150004919773940198775717922480973126175485067251295982638667311845196 | 12619829523446025493323277889866732749499303219276234644613237092067927478014916456465092973887648320080831180587986659307541959683738211907536313469882310 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.72866699,
6.59839998,
1.22762502
],
[
3.80203599,
2.84772101,
1.214998
],
[
0.11014999,
6.75284099,
1.05876001
],
[
0.12111603,
2.89370303,
0.98637401
],
[
5.77102225,
2.81824124,
3.55502679
],
[
6.08108223,
-0.91750678,
... | [
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_5622"
] | 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_1129126337436598533277668 | 11291263374365985332776688147655003179621791249312130797612466825727055305869281972862990793975085749201034013176410848429153331235211682548928098054897290 | 2025-04-16T17:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,934.553276 | [
[
1.18701835,
-22.40686126,
16.78342779
],
[
-1.18701835,
22.40686126,
-16.78342779
],
[
1.21056109,
22.40611267,
-16.78212627
],
[
-1.21056109,
-22.40611267,
16.78212627
],
[
1.18701835,
-22.40686126,
-16.78342779
],
[
-1.18701835,... | [] | null | null | null | null | null | null | 49.518764 | 31.584387 | null | CO_1177578315988587824090949 | 11775783159885878240909490649900436512462647592400375605121418576308240629634597146405780273230401426220067542301479204870970616424289543443349414444090387 | 236520881738899751780201930736835300684241818712995969548383922262808959830623213703435360474111917567232433934244169192001431179248783507082853458607035 | [
[
6.05563043,
0,
0
],
[
0.00003319,
6.44502203,
0
],
[
0,
0,
10.83824692
]
] | [
[
2.19489444,
3.81931409,
4.02091238
],
[
3.86076918,
2.625708,
6.81733484
],
[
5.22260364,
2.62571021,
1.39816792
],
[
0.83305998,
3.81931212,
9.44007943
],
[
2.19487797,
0.5968032,
1.39821139
],
[
3.86078565,
5.84821907,
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_4597"
] | 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_1129224206103950663473593 | 11292242061039506634735936304516107274624954497814969146409393974977306543787819786796495618311284624719006152895501359495189125912407617225807947641189505 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,890.581183 | [
[
-1.48261346,
-1.18580118,
2709.53428455
],
[
1.48261346,
1.18580118,
-2709.53428455
],
[
1.45644018,
1.21765537,
-2532.39796689
],
[
-1.45644018,
-1.21765537,
2532.39796689
],
[
-0.02263307,
-0.00122424,
-5.06572115
],
[
0.0226330... | [] | null | null | null | null | null | null | 2,709.53495 | 1,748.9998 | null | CO_6035521197086341984649010 | 603552119708634198464901044139283159734033891088718564876052198469933747081501135509379537480909772718273705052168804259924794539368680607157999202672053 | 12071309964612711199004295384293137369728353053114435101575081009281548274237994760149930770557872127037148313179828866272212323923464908860213734400302145 | [
[
5.29398251,
0,
0
],
[
-0.00000687,
2.00806205,
0
],
[
-2.647023,
-1.00412634,
5.84265381
]
] | [
[
-0.0002262,
1.50610337,
1.4606632
],
[
2.6471789,
-0.50216791,
4.38199015
],
[
0.0000562,
0.50199953,
0.95172048
],
[
2.64689635,
0.50193587,
4.89093292
],
[
-0.00002295,
-0.50205484,
3.87304739
],
[
2.6469754,
1.5059902,
... | [
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_7102"
] | 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_1129323552605617143080832 | 11293235526056171430808323148176923725054313721463890090054316134287550440209058590129090642386812333254364577087220752581295780166593133663193226585974338 | 2025-04-16T18:44:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,951.055719 | [
[
-0.58517297,
-0.58459935,
1069.02128813
],
[
0.58517297,
0.58459935,
-1069.02128813
],
[
0.5405365,
0.55888078,
-856.24931375
],
[
-0.5405365,
-0.55888078,
856.24931375
],
[
-0.03924943,
0.00540826,
-37.80285367
],
[
0.03924943,
... | [] | null | null | null | null | null | null | 1,069.021608 | 654.35805 | null | CO_3507824855558240416930609 | 3507824855558240416930609109631412771380242577873979655731059740608292616632033326300650090913188386728666795388455470613889944646540632215456972181567214 | 12750976728156760707201346505785854969466600881457702722777450750458594154886988989203469560236052049483323100271606235315790318888968570239952936816823021 | [
[
5.15992144,
0,
0
],
[
-0.00000713,
2.48440646,
0
],
[
-2.57998963,
-1.24227264,
5.55889622
]
] | [
[
-0.00022044,
1.86338722,
1.38972376
],
[
2.58014507,
-0.62125356,
4.16917177
],
[
0.00005491,
0.6210897,
0.90549864
],
[
2.57986956,
0.62104385,
4.65339695
],
[
-0.00002108,
-0.62111795,
3.68494664
],
[
2.57994549,
1.8632515,
... | [
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_7168"
] | 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_1129703512914160296787803 | 1129703512914160296787803140216939174388496051988232207450380355945787097714047668052980672400657893221098326282949610992882888950284233705973632710731073 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.596787 | [
[
-5.32219281,
34.3698731,
-38.58594593
],
[
-65.22186529,
9.87673392,
8.44789425
],
[
22.69843344,
4.91195586,
-43.97365233
],
[
7.04401068,
17.1805045,
14.60649133
],
[
3.64457059,
-6.1512998,
-25.91163825
],
[
-0.73856763,
-5... | [] | null | null | null | null | null | null | 83.781072 | 39.408375 | null | CO_2579235738832694601022588 | 2579235738832694601022588309424868401636272299581790383814455792092564378118203944943160454471400105373171735965809221728136792428029520035562891045796770 | 4944240982470118060005643383755026713529744169282844651038085647762069578244599488194828113021850831735411341979384729545743137862228342267985024378328217 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.87746802,
3.41657402,
3.40624601
],
[
3.702837,
2.266661,
5.88847499
],
[
4.31583402,
2.30891898,
1.29951502
],
[
0.71759901,
3.21221598,
8.04069999
],
[
1.78596401,
0.56994501,
1.20324101
],
[
3.19969998,
5.01268198,
8.... | [
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_2099"
] | 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_1129785800250132776928031 | 11297858002501327769280313791719808241848142720559365075026907206028985735776776617869971971670700304523000735327876182772220171135231347791107584424602989 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.715889 | [
[
34.16907838,
117.847131,
53.80614136
],
[
-17.49268059,
-96.95616463,
37.88157648
],
[
-22.86848637,
105.61088474,
45.2181316
],
[
12.7695908,
-103.24585909,
48.43789192
],
[
13.54302818,
-64.50405587,
-20.42454907
],
[
-2.7895210... | [] | null | null | null | null | null | null | 133.979749 | 66.501565 | null | CO_1213958571512201455027072 | 12139585715122014550270728251346659257618524743301356853898461982685307333908217085438305470430371005602530194571802629009571469255839701007698142094879892 | 10378043443797555915287002477566845007113663354568440139820692898229977388039000007180966075518836145008417494878667988067243035004702287598313318310590024 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45077898,
6.63578598,
2.27817199
],
[
4.49734499,
2.50940001,
2.30478801
],
[
1.51052201,
6.75170602,
2.00385602
],
[
1.50177302,
2.44441101,
2.28405898
],
[
2.911579,
4.66295102,
4.57835298
],
[
2.96472602,
9.26223402,
... | [
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_312"
] | 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_5843319987713314658677972 | 5843319987713314658677972811419052723071553749482077958411475072950168145024350954829907341776617293200432524786841937017741108776739558804485059370583731 | 2025-04-16T20:25:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,888.292972 | [
[
-11.1073675,
13.18939853,
25.92627444
],
[
11.1073675,
-13.18939853,
-25.92627444
],
[
-11.06674688,
-13.20176801,
-25.91354114
],
[
11.06674688,
13.20176801,
25.91354114
],
[
-11.1073675,
13.18939853,
-25.92627444
],
[
11.1073675... | [] | null | null | null | null | null | null | 166.095409 | 101.488403 | null | CO_4589594449732877115349464 | 4589594449732877115349464037257065786939107261701471294578887068199319837983013356094810507069576784568631703831576816582376448617264900427749232982284324 | 7980000737162808338989581309393833854419078142432203479363011820045632273613251899437075092087734131703291032178158677633911680269395992847459168778999603 | [
[
7.8024469,
0,
0
],
[
0.00002426,
2.76805433,
0
],
[
0,
0,
12.41303493
]
] | [
[
2.82802592,
1.64034634,
4.60514753
],
[
4.97444492,
1.12770773,
7.80788777
],
[
6.72911628,
1.12770862,
1.60132053
],
[
1.07335462,
1.64034556,
10.81171488
],
[
2.82801411,
0.25631923,
1.60137031
],
[
4.97445678,
2.51173495,
... | [
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_4222"
] | 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_5843778222200248567874100 | 5843778222200248567874100412199932128470797208673079908265523570747857019556395062690869926973430094087907281952427589591602555591616123247728576615375605 | 2025-04-16T17:18:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,958.171974 | [
[
-0.50014664,
-0.66174798,
880.83020094
],
[
0.50014664,
0.66174798,
-880.83020094
],
[
0.48520241,
0.5544241,
-557.97573531
],
[
-0.48520241,
-0.5544241,
557.97573531
],
[
-0.03957134,
-0.00545017,
19.31812132
],
[
0.03957134,
... | [] | null | null | null | null | null | null | 880.830592 | 486.041659 | null | CO_6134060294961602943035848 | 6134060294961602943035848894188495153449530482642524519297621467504906075728146023949362830845437799796010012432496321312854072979691164682338532503847379 | 5286560622160833692379576123948868280075382264161863581958081674106375252610769785292506780430473790823828410750469160651431395751606670036863501975318863 | [
[
4.32608109,
0,
0
],
[
-0.00000655,
2.59564865,
0
],
[
-2.16306491,
-1.29787168,
4.7112889
]
] | [
[
-0.00018543,
1.94682875,
1.17782191
],
[
2.16319492,
-0.64905187,
3.53346641
],
[
0.00004582,
0.64890383,
0.76743037
],
[
2.16296357,
0.648873,
3.94385801
],
[
-0.00001782,
-0.64891247,
3.12307482
],
[
2.16302716,
1.94668925,
... | [
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_6789"
] | 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_5838321635264480008319212 | 5838321635264480008319212276603690043944996987882202904523643182523513643393388911968689339518990458308978672883114064823866559415404765302121676968561296 | 2025-04-16T17:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,924.441975 | [
[
-0.25065061,
-30.61408903,
18.06344839
],
[
0.25065061,
30.61408903,
-18.06344839
],
[
2.566548,
16.94431538,
-15.40035794
],
[
-2.566548,
-16.94431538,
15.40035794
],
[
-0.25065061,
-30.61408903,
-18.06344839
],
[
0.25065061,
... | [] | null | null | null | null | null | null | 57.568087 | 34.173854 | null | CO_1090863123137434020783766 | 10908631231374340207837665232366915659521816208589583128425954637368573774232058220718527198536870462331847874570188824140075596049035704218483240204176379 | 1117121214692395564933852643146575729760134325506264718260667789559239843945050729033018576447708405873867691905386931342128324917630911621511357459211221 | [
[
6.26461835,
0,
0
],
[
0.33319853,
6.65911751,
0
],
[
0,
0,
11.21579533
]
] | [
[
2.46807589,
3.94618671,
4.16098007
],
[
4.12974072,
2.71293055,
7.05481539
],
[
5.53857402,
2.71293283,
1.44687284
],
[
1.05924266,
3.94618469,
9.76892274
],
[
2.30147676,
0.6166282,
1.44691779
],
[
4.29633986,
6.04248925,
... | [
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_3750"
] | 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_5838612690932324254372113 | 5838612690932324254372113605259682298483876982651290394224913672323427972826898706604213166146634800302307012557745547646852498500717610925689268291312980 | 2025-04-16T15:41:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.180124 | [
[
-10.89964639,
23.80550473,
-34.2372927
],
[
25.27144604,
-9.36092959,
17.32848382
],
[
-11.7065682,
13.84821503,
14.95830897
],
[
-32.20806291,
-22.50152178,
9.00568385
],
[
-3.63977105,
-4.17807567,
-16.77790061
],
[
12.51817065,... | [] | null | null | null | null | null | null | 54.643527 | 29.689614 | null | CO_8195052704294442930308059 | 8195052704294442930308059482812300022953011847305818373370342050916168550486047502340367315158238295442342575182003089616575011926325519317030846506763958 | 7296891596338536229260294176353679598774365476931218416102932994595420146199884592797886920732421238791117398427536151804232858005309205723663692199930528 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77764102,
6.56024302,
1.26224602
],
[
3.81925499,
2.83533202,
1.199745
],
[
0.34768602,
6.76291701,
0.98694801
],
[
0.072444,
2.94729302,
1.10677702
],
[
5.67403422,
2.91471221,
3.58283384
],
[
6.00190223,
-0.83860677,
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_5606"
] | 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_5838546565132927842630207 | 5838546565132927842630207119605098430840918838803347386272609301826912803535552818423725204554790831424082960624592424872292740869748681998517614404170440 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,030.62234 | [
[
-23.19746767,
-2.7418549,
43.82090829
],
[
-27.20870897,
39.40257867,
-5.1012486
],
[
-59.6195884,
-41.0272176,
14.06289056
],
[
5.46469394,
-92.75118099,
51.95109247
],
[
-15.82190802,
-18.09576436,
-17.27301695
],
[
50.4003066,
... | [] | null | null | null | null | null | null | 112.547047 | 54.697505 | null | CO_2351611800199869112372058 | 235161180019986911237205857284863799406753629274486517037034027882642847470291259141982710831790931093734212269149031374687724422902406218562428353046545 | 10740685452764169914858922761874956543081034591465534731626724208978801973545307705027854645088976820172309658344347409427603596388028881358567341160893455 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.48581401,
6.981069,
6.80809498
],
[
4.49119802,
6.81577298,
2.25462302
],
[
4.52978102,
2.37641501,
6.98025899
],
[
4.29320201,
2.77253202,
2.03904203
],
[
1.43475902,
6.98653001,
7.12448599
],
[
1.472638,
7.011533,
2.06... | [
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_7324"
] | 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_5820958653793184561431804 | 5820958653793184561431804412166522037964304686500772251687801027083561821319005906313026430053090357222387317532706801359360082473205941637223182660956124 | 2025-04-16T21:37:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,912.818086 | [
[
0.25552689,
-63.76317228,
13.07202821
],
[
-0.25552689,
63.76317228,
-13.07202821
],
[
-16.72045357,
-34.89426209,
11.19176443
],
[
16.72045357,
34.89426209,
-11.19176443
],
[
0.25552689,
-63.76317228,
-13.07202821
],
[
-0.2555268... | [] | null | null | null | null | null | null | 112.746216 | 71.434311 | null | CO_1210222175672446408125023 | 12102221756724464081250233133313165345131740317992296211418758060608342660715279561874948647276727941194491359864332176551895723599487937498903009568003113 | 721545063731609932020127108113954528222720527005697531644846837043476997825964440694863777934216258231474615020244076646913316869767650030513832918681319 | [
[
6.47228588,
0,
0
],
[
2.950474,
6.22460528,
0
],
[
0,
0,
11.9040633
]
] | [
[
4.09434043,
3.68869529,
4.41632255
],
[
5.32841923,
2.53590991,
7.48774081
],
[
6.78395519,
2.53591201,
1.53566158
],
[
2.63880459,
3.68869342,
10.36840197
],
[
2.61910358,
0.57639275,
1.53570929
],
[
6.80365612,
5.64821264,
... | [
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_3489"
] | 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_5827253408129532289333093 | 5827253408129532289333093544168712439910232677523460270244825854728019950639752720145174448557203779941726387905888032225883640725465258349318354276390523 | 2025-04-16T15:45:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,890.201279 | [
[
-8.71754684,
12.13207809,
31.67283671
],
[
8.71754684,
-12.13207809,
-31.67283671
],
[
-8.74407005,
-12.13508658,
-31.62600319
],
[
8.74407005,
12.13508658,
31.62600319
],
[
-8.71754684,
12.13207809,
-31.67283671
],
[
8.71754684,
... | [] | null | null | null | null | null | null | 147.200611 | 92.677588 | null | CO_1086255045519552283799890 | 10862550455195522837998904231841440628008987970641766215097192426623866107949549872834903996589907458803047427194801136828859155010245200790533339036324034 | 6558349313399974536337142716097260573665204670823064860096401167210028175311020064862535689742669043451634390859512740873310263442368233756845428278446274 | [
[
7.91890133,
0,
0
],
[
0.00002462,
2.80936858,
0
],
[
0,
0,
12.59830411
]
] | [
[
2.87023526,
1.66482912,
4.67388108
],
[
5.04869037,
1.14453918,
7.92442341
],
[
6.82955085,
1.14454009,
1.62522083
],
[
1.08937483,
1.66482832,
10.97308376
],
[
2.87022327,
0.26014489,
1.62527135
],
[
5.04870241,
2.54922353,
... | [
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_4183"
] | 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_5847629446641968471501054 | 5847629446641968471501054996688556843988531425492181285837758426618026641992061762459118272972954827986379593720058608220516797070279445768372888924381288 | 2025-04-16T18:21:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.60038 | [
[
20.48306633,
-0.18572451,
-10.72818745
],
[
23.90276067,
2.43743759,
18.36997159
],
[
-24.40977791,
-20.83761927,
8.23156074
],
[
-36.91704115,
38.21942924,
-3.67417903
],
[
-15.60474891,
-5.22678371,
7.15550416
],
[
-21.82445188,... | [] | null | null | null | null | null | null | 71.248101 | 33.905554 | null | CO_1088232843504465937246691 | 10882328435044659372466914092557339125160258454524412106053723053298195980259554918287656800673261382066754589815127110724353542212080973741776087628969370 | 10938681436220797644422864539546826355172755544516749722588569939546735871124835940705204119712610291423364780179564705506356689906105558933313140496889659 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75276302,
6.68160802,
1.18732198
],
[
3.85896101,
2.85959999,
1.21502298
],
[
0.05290899,
6.60611099,
1.08343703
],
[
0.13632902,
2.69113699,
1.12617698
],
[
5.77217024,
2.79961722,
3.56992482
],
[
5.98627224,
-1.02824479,
... | [
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_5597"
] | 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_5847844955558206604424824 | 5847844955558206604424824409734602111809941725327202674817678237777301991069253515577558788147688212846994366477055860301017112167564614373490390050368745 | 2025-04-16T17:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.136824 | [
[
-22.06316649,
-4.85684573,
23.69818819
],
[
-38.02736584,
-39.93692349,
-3.4557467
],
[
15.64642587,
-60.33296944,
9.20941006
],
[
6.55275618,
-96.86828383,
5.52188194
],
[
7.73156812,
48.8585394,
-11.17679925
],
[
4.91348814,
... | [] | null | null | null | null | null | null | 97.246564 | 54.645344 | null | CO_6711924674475724422639309 | 671192467447572442263930902562144357177123715290232275864983669110623632841169240629948930346936132792833852697630857155764309858347323798315612442718999 | 9339514743047137302653346333974615835810451523975193609865965583994517394987524283423200337123790926004167928267924651347133329405700770663145633272089480 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.76776301,
3.304375,
3.32823301
],
[
3.73988899,
2.38171499,
5.761262
],
[
4.29541598,
2.12533898,
1.59518
],
[
0.94614601,
3.36618999,
8.24733698
],
[
1.75068599,
0.36512299,
1.25390301
],
[
3.50147701,
5.31893501,
7.872... | [
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_2021"
] | 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_5851381537450118079139019 | 5851381537450118079139019478183548961748985923924106722350097942129717083821318851587889009285243801745487175172663088845476652754203523350550755664897083 | 2025-04-16T15:41:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.063766 | [
[
25.55725294,
-1.17610413,
7.66967147
],
[
8.51736084,
4.73684461,
4.45003007
],
[
-16.38328653,
2.08338127,
7.87805735
],
[
-16.34437997,
8.72258421,
17.11586521
],
[
-10.2120612,
-7.68573516,
2.45124138
],
[
2.38509812,
5.484... | [] | null | null | null | null | null | null | 53.00327 | 27.275107 | null | CO_1276225766731358385031068 | 1276225766731358385031068118776337543161245655814616943243290740405046314918054935944588205318224076908536859630305875616564817021579879178830018604124301 | 6879195219023174956671954669458449103600502206824590401347258901571669769218910286833417598547664234816987584829974397842318486622882989303889784155894809 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.33774402,
6.86116098,
2.37211
],
[
4.36739901,
2.46629101,
2.062747
],
[
1.54351098,
7.23995098,
2.59790998
],
[
1.57502099,
2.33189401,
2.17474302
],
[
2.98273101,
4.53998102,
4.43957699
],
[
3.06851101,
0.05241199,
0.0... | [
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_480"
] | 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_5851951632370636751188558 | 5851951632370636751188558118119284953169536763242895543753404570796804346264859705233672318918414664250069562695707059028385858676928976631301541094266094 | 2025-04-16T17:03:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,943.45733 | [
[
60.11795106,
-102.46277364,
29.45573434
],
[
-60.11795106,
102.46277364,
-29.45573434
],
[
-131.40138824,
2.96847323,
33.65588361
],
[
131.40138824,
-2.96847323,
-33.65588361
],
[
60.11795106,
-102.46277364,
-29.45573434
],
[
-60.... | [] | null | null | null | null | null | null | 135.675551 | 72.733921 | null | CO_9793358384944865873031717 | 9793358384944865873031717886393882521323129650316760480225351577099451700111810581688925208643163650059576145342831845568968550169145273395183185593979018 | 3887959506782271496038306376136539446968083286051089444260263448434343605300618392233992264747790599994716450666069493027561552280053022429906222739138231 | [
[
5.43778117,
0,
0
],
[
2.47888184,
5.22968886,
0
],
[
0,
0,
10.00136466
]
] | [
[
3.43991716,
3.09910875,
3.71043493
],
[
4.47674567,
2.13058004,
6.29092978
],
[
5.69963449,
2.13058181,
1.29020748
],
[
2.21702844,
3.09910718,
8.7111574
],
[
2.20047637,
0.4842644,
1.29024756
],
[
5.71618649,
4.74542455,
... | [
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_3491"
] | 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_5854980626956784942343316 | 5854980626956784942343316708335630573660185010127810562989451851031335931564440136899687056844384782711421956668802480098720401891254285803094690092552667 | 2025-04-16T17:35:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.252093 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.05719351,
-5.23303144
],
[
0,
3.05719351,
5.23303144
],
[
0,
3.0571867,
-5.23513026
],
[
0,
-3.0571867,
5.23513026
]
] | [] | null | null | null | null | null | null | 6.062424 | 4.041013 | null | CO_7440790150971666589462495 | 7440790150971666589462495903244086946237318901899977146100844784332112541062653451251849765530261210499034644655936517692462292649465996676754520557451277 | 2048212539051822373803166581168613138229238627586579047121381186156575327797213640545198488565297281346896754320298238498183568731318505483564388990830637 | [
[
3.27091089,
0,
0
],
[
0,
4.63692949,
0
],
[
0,
-0.00006343,
4.89321109
]
] | [
[
1.63545544,
2.31843287,
2.44660555
],
[
0,
0,
0
],
[
1.63545544,
0.90365683,
0.95361476
],
[
1.63545544,
3.73320884,
3.93959627
],
[
0,
1.41475034,
3.4002213
],
[
0,
3.2221154,
1.49298974
]
] | [
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_1687"
] | 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_5852348352212790313386276 | 5852348352212790313386276418875053513295000319549501186839791772249670192007886207272480656880174370361276075185559873928904551895761040266781761138984761 | 2025-04-16T19:56:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,933.948712 | [
[
-0.8961319,
-0.78232272,
1472.21053278
],
[
0.8961319,
0.78232272,
-1472.21053278
],
[
0.87564662,
0.77606791,
-1205.20706117
],
[
-0.87564662,
-0.77606791,
1205.20706117
],
[
-0.03014015,
0.00172112,
-11.87988841
],
[
0.03014015,... | [] | null | null | null | null | null | null | 1,472.211013 | 896.432856 | null | CO_7676283393320867413304066 | 767628339332086741330406674647272761682766976438771847787806679739804946345923642764840995508292663905815894017143372971506726624530997268736967622934831 | 6707023071987598360825193288578375154047353522539836238073219303516813125493068495765730615333490184774006235507612919846164791019443639566351797195049758 | [
[
4.85186643,
0,
0
],
[
-0.0000067,
2.33608369,
0
],
[
-2.4259604,
-1.16810711,
5.22702182
]
] | [
[
-0.00020728,
1.75214023,
1.30675518
],
[
2.42610656,
-0.5841638,
3.92026599
],
[
0.00005163,
0.58400972,
0.85143902
],
[
2.4258475,
0.58396661,
4.3755822
],
[
-0.00001982,
-0.58403628,
3.46494983
],
[
2.4259189,
1.75201261,
... | [
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_7163"
] | 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_5852197668747313119859649 | 5852197668747313119859649903838403977969483909264648221028802332240766357396359876727774314413028969016393478663992829508658009765834466423180247326294808 | 2025-04-16T16:25:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,966.236478 | [
[
-0.40482161,
-0.5553267,
724.4641696
],
[
0.40482161,
0.5553267,
-724.4641696
],
[
0.36609709,
0.43673186,
-449.84608767
],
[
-0.36609709,
-0.43673186,
449.84608767
],
[
-0.04777802,
-0.00148329,
-11.47331057
],
[
0.04777802,
... | [] | null | null | null | null | null | null | 724.464496 | 395.261451 | null | CO_1152557326133752858306454 | 11525573261337528583064546244877203961415020372373880877569406160887675833763293725828955127816749808225493488901507125963015917860620860324307331196618650 | 3172014452509961960419878823683505261771534864998983746070209048368903892101704466832633871590905983475111177671529399324540806771572734515889391941670962 | [
[
4.49246882,
0,
0
],
[
-0.0000068,
2.69548129,
0
],
[
-2.24625971,
-1.34778982,
4.89249232
]
] | [
[
-0.00019257,
2.02170678,
1.22312276
],
[
2.24639472,
-0.67401541,
3.66936897
],
[
0.00004758,
0.67386167,
0.79694692
],
[
2.24615448,
0.67382966,
4.09554485
],
[
-0.00001851,
-0.67387064,
3.24319308
],
[
2.24622051,
2.02156191... | [
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_6794"
] | 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_5833257534331197025138009 | 5833257534331197025138009270960074135156793580965963504238503796301317022609831723558025062262564876574866204542378590722579979392419281257241797359689799 | 2025-04-16T16:31:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.430231 | [
[
40.08922643,
-52.73535999,
15.71201647
],
[
13.94971786,
42.22534609,
-53.3020488
],
[
-48.27873252,
26.71517388,
-11.65831453
],
[
-13.82217483,
-8.95767508,
-13.76698061
],
[
1.68038581,
7.41529889,
8.53979826
],
[
-2.91900211,
... | [] | null | null | null | null | null | null | 69.416733 | 39.135648 | null | CO_9377454396428764150893354 | 9377454396428764150893354484656289084806818909473173707979963186493493962591556605637309387953521683762370777600469995946688306909224142404514342798905508 | 2918905668080819228019668254630506730146269913249607005064488019513209432204883621297891550377023880701619965008967077082733451142625915673145481729426994 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79244401,
6.884543,
1.23532799
],
[
3.79374299,
2.92519198,
1.24639398
],
[
0.06083898,
6.47440999,
1.26652098
],
[
0.053144,
2.770777,
1.219659
],
[
5.67137224,
2.8439212,
3.5702708
],
[
5.59726023,
-1.05910778,
3.61394... | [
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_5355"
] | 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_5833381799598253068096470 | 5833381799598253068096470503964899353661869344164481391717014846931094480901509527221297147349665777993737407034216658171089046579696015567330279776240707 | 2025-04-16T20:04:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.665781 | [
[
1.5992352,
-41.61877844,
21.52672993
],
[
-1.5992352,
41.61877844,
-21.52672993
],
[
-4.08438795,
-1.69889091,
-6.54440963
],
[
4.08438795,
1.69889091,
6.54440963
],
[
1.5992352,
-41.61877844,
-21.52672993
],
[
-1.5992352,
41.... | [] | null | null | null | null | null | null | 62.012616 | 35.796301 | null | CO_3369942898300141580319599 | 3369942898300141580319599244153572306123592094704086384437501132191953754875689497785437934849230473093179562942542984557324116950846425580031293765642718 | 1745985596485344195363738131862661396895722592653853488586491344059817057732138752034634449546647697533641375999751040869306169423691173309115318417717776 | [
[
5.86502878,
0,
0
],
[
0.93111897,
6.17232783,
0
],
[
0,
0,
10.52692257
]
] | [
[
2.67757106,
3.65771569,
3.90541323
],
[
4.11857662,
2.51461196,
6.62150958
],
[
5.4375475,
2.51461404,
1.35800608
],
[
1.3586002,
3.65771385,
9.16891685
],
[
2.2120117,
0.57155189,
1.3580483
],
[
4.58413599,
5.60077594,
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_3082"
] | 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_5833393861348214484758310 | 5833393861348214484758310109347986480671063334405039745254853496561934955212204036419046939842092878318837801202230044179698636373876448184804349267966659 | 2025-04-16T17:06:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,889.362445 | [
[
-1.54036119,
-1.02110753,
2905.84012189
],
[
1.54036119,
1.02110753,
-2905.84012189
],
[
1.51914828,
1.02471059,
-2806.52218474
],
[
-1.51914828,
-1.02471059,
2806.52218474
],
[
-0.0288389,
0.0033372,
-14.43416488
],
[
0.0288389,
... | [] | null | null | null | null | null | null | 2,905.84071 | 1,908.932562 | null | CO_7510874426535084753823355 | 7510874426535084753823355497438566855359095821386355356321364342928680172223007227011675332610147280878733057224875452006192156724801765424107242337848692 | 13026312854081118709009723046161658603440303527866265091387579360393682503346773048464872151261678651554155235307073111422351700153931316516905294817917073 | [
[
5.81881676,
0,
0
],
[
-0.0000072,
1.93960559,
0
],
[
-2.90944541,
-0.969929,
6.60098197
]
] | [
[
-0.00024903,
1.45475045,
1.65024509
],
[
2.90961302,
-0.48507391,
4.95073591
],
[
0.00006143,
0.48488037,
1.07524585
],
[
2.9093024,
0.4847961,
5.52573521
],
[
-0.00002669,
-0.48496183,
4.37573667
],
[
2.90939041,
1.45463825,
... | [
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_6924"
] | 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_5833658235230379332346568 | 5833658235230379332346568303360608055291014783968878382525732855479204587516702984692117406422838985059302930621900907978157552632967208173389002188630985 | 2025-04-16T17:06:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.357286 | [
[
-31.31244177,
-4.84079618,
89.26674967
],
[
-23.3102205,
4.65493861,
-73.93086966
],
[
31.94726082,
-28.46790143,
-34.71589771
],
[
-15.33023392,
16.01309658,
31.64146498
],
[
-21.40361555,
1.74945348,
-7.3658558
],
[
0.2518958,
... | [] | null | null | null | null | null | null | 103.381084 | 41.706408 | null | CO_8094890580279887164263165 | 8094890580279887164263165523281465074868577810923279807002739062197922155770371371429904506885406706992546952423562692426570467810585761645209973421254489 | 121151787833259931560273120281506736383938266293110183668874567380152219475966579850566882493102575123355187922527729632706158990447085464410538799709225 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.908027,
3.25273799,
3.38257602
],
[
3.36868797,
2.27146498,
5.847228
],
[
4.33436301,
2.05675697,
1.57444599
],
[
0.90489299,
3.311101,
7.81966302
],
[
2.01343202,
0.273982,
1.27316099
],
[
3.24502899,
5.199029,
7.882262... | [
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_2615"
] | 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_5835368221653481031501946 | 5835368221653481031501946851698819262447873327996226037281022406689798876417220658579976904505373101626256553472867201036534451345662748983160794425969545 | 2025-04-16T21:21:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,913.499339 | [
[
6.06579782,
-5.83824206,
71.10936839
],
[
-6.06579782,
5.83824206,
-71.10936839
],
[
6.06737199,
5.83957841,
-71.1299236
],
[
-6.06737199,
-5.83957841,
71.1299236
],
[
6.06579782,
-5.83824206,
-71.10936839
],
[
-6.06579782,
5.... | [] | null | null | null | null | null | null | 71.626669 | 66.731482 | null | CO_4457731114905291025006377 | 4457731114905291025006377211736351612470645759173908997755294065291486761411769680825962077516122179342916743676907222959900893086133429099036451568391388 | 2486389441535899625547346303313722586892347785897455905536734083218628275624425508808301714056359603092359474837968277784649956024074021994802500156153069 | [
[
8.03535582,
0,
0
],
[
0.0000269,
4.11765296,
0
],
[
0,
0,
12.14014578
]
] | [
[
2.91244608,
2.44011741,
4.5039075
],
[
5.12293682,
1.67753573,
7.63623841
],
[
6.92998645,
1.6775372,
1.56611695
],
[
1.10539652,
2.44011613,
10.57402914
],
[
2.91243269,
0.38129099,
1.56616564
],
[
5.12295027,
3.73636228,
... | [
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_4020"
] | 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_5835989906299969606269739 | 5835989906299969606269739874094000809774036645862552259413136897221112535602205769312546690044830701656834328121372070390162187907194097655830497326249570 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.94594 | [
[
-31.01027701,
14.55637666,
-4.73809715
],
[
19.85835686,
-31.7715618,
33.53187371
],
[
31.85166287,
30.73711932,
29.794035
],
[
-0.63482613,
43.52886046,
12.59489941
],
[
-34.63348095,
45.74147812,
35.91423627
],
[
6.59446144,
... | [] | null | null | null | null | null | null | 77.631613 | 44.886249 | null | CO_7306436064559583308895656 | 7306436064559583308895656564914085622778653170962484767411265312277888806709407771891933685235185119335553303134403631120160910028677426438751700985718402 | 2135768571091531799192757465819297308560886534219644504897626337899724882566368842068976568596076241879539531613250986322085583958298570537266949409829040 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42389302,
6.85909502,
2.47232802
],
[
4.29177699,
2.44906301,
2.20116701
],
[
1.46510199,
7.16218399,
2.51419499
],
[
1.577864,
2.32967802,
1.96370999
],
[
2.979828,
4.48917201,
4.35995402
],
[
3.04258101,
0.03509398,
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_434"
] | 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_5835800735868674971799751 | 5835800735868674971799751555110204436682551446731159051339932366708609115162962795762578512273987259815851093271845855658872956575762077560135297059860724 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.985686 | [
[
-28.97691245,
-18.27070772,
18.60656643
],
[
46.4564962,
5.10307449,
-80.41648937
],
[
-5.00064131,
37.35481575,
-25.55085147
],
[
-64.35154285,
11.64457386,
63.27906811
],
[
-83.20877377,
48.24427556,
-31.21497575
],
[
10.6367732... | [] | null | null | null | null | null | null | 101.121634 | 47.971519 | null | CO_9685391750017750345184196 | 9685391750017750345184196264849602613799953597997358268526612897978392876042633570315428047667720084109940092930160331503577005851831220024078937272117913 | 6012007352763143222849571064357775438748479625071939234853713997793498484573103511579804321322785372813858990715557440584268688184330583547472995745555366 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.879411,
3.20786101,
3.46859198
],
[
3.38586703,
2.31558101,
5.90891499
],
[
4.29978101,
2.03493101,
1.45779098
],
[
0.86033801,
3.47077399,
7.79128398
],
[
2.09346298,
0.04188999,
1.43567899
],
[
3.191546,
5.26954901,
7.... | [
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_2583"
] | 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_5832527046533394486943040 | 5832527046533394486943040838410981912850382759613624165192688676089549400819402636870419205974854133261498253036452885476546424424844483954432404422425389 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.028801 | [
[
26.83746267,
10.96326416,
-2.78162217
],
[
1.51234788,
-1.11074456,
-15.70956799
],
[
-23.30764603,
-1.48394981,
-6.9204835
],
[
-10.81271009,
16.49237317,
2.40275695
],
[
-54.38449325,
8.13856555,
7.58327396
],
[
1.55457778,
... | [] | null | null | null | null | null | null | 56.655614 | 26.809504 | null | CO_8125163065022008776227916 | 8125163065022008776227916980857788263312039273542508915826552358923614199620457438039024953474830862360876903480682523935568581336850220656591503528665110 | 9566547428841902279525827114709968579504013739913701574076085178561348055378560980884218559299729844199232175141643977326556425660962896576797920767945800 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43447397,
6.94299899,
2.36633001
],
[
4.48283802,
2.33509198,
2.35813099
],
[
1.46623999,
6.967549,
2.29216798
],
[
1.547555,
2.29164701,
2.329537
],
[
2.987001,
4.63074,
4.576302
],
[
2.96564499,
9.29189398,
0.021549
... | [
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_78"
] | 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_5832886787593504720659916 | 5832886787593504720659916044643003792021783183122578808568252045171052236951071692404593494885473933295415862631152453892324722874328763265065974069817277 | 2025-04-16T17:18:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.413463 | [
[
12.93999339,
55.2659329,
-9.7067161
],
[
38.71242554,
-21.3111801,
-9.40209579
],
[
9.19974104,
-20.39887948,
-60.24352127
],
[
-36.78576199,
24.78110122,
29.89602763
],
[
11.2164193,
120.97707959,
-52.03872129
],
[
-39.53886717,
... | [] | null | null | null | null | null | null | 132.171443 | 49.69727 | null | CO_1241793782926297331097788 | 12417937829262973310977886602505308322511486651815268901690174928887093291409809468143544405353548071697155572226200633186078588553513741020450072285387201 | 5396389709767980315311590365060719601211165272951873167947784216209750263043050051797526437280122630590509947960482010685568568078470495525574851193602331 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78873702,
6.37221401,
1.146835
],
[
3.76794702,
2.59274902,
1.27181
],
[
-0.00396899,
6.794091,
1.21877998
],
[
0.02671498,
2.82265198,
1.24837401
],
[
5.63249825,
2.87844822,
3.7682758
],
[
5.76328822,
-0.60833677,
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_4797"
] | 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_5836614487055055610618954 | 5836614487055055610618954041134142824784692310569197919587957168592017078822851044002223951278714584338711760548997925944692093508044288932969310890016605 | 2025-04-16T15:45:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.878214 | [
[
-11.80716843,
64.89152668,
-106.8466814
],
[
11.80716843,
-64.89152668,
106.8466814
],
[
-11.74134708,
-64.91087153,
106.91540647
],
[
11.74134708,
64.91087153,
-106.91540647
],
[
-11.80716843,
64.89152668,
106.8466814
],
[
11.807... | [] | null | null | null | null | null | null | 125.627165 | 106.642893 | null | CO_1198173390752977647859652 | 11981733907529776478596521930976494308634759371035948885544323473551368280732885182910171033265112737602365648356566704592478272967174022873472354471181047 | 10198402465185763714874842829320665161381111568790815028717628279260473020854621389134671752048774062186621933574777457371779496566271022480770134774875265 | [
[
5.83824892,
0,
0
],
[
0.00002298,
4.14244151,
0
],
[
0,
0,
9.07047036
]
] | [
[
2.11609814,
2.45480699,
3.36507981
],
[
3.72217386,
1.68763452,
5.70539065
],
[
5.03512196,
1.68763597,
1.17011916
],
[
0.80315004,
2.45480574,
7.90035135
],
[
2.11608665,
0.38358633,
1.17015552
],
[
3.72218535,
3.75885533,
... | [
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_4474"
] | 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_1132648724682908944638191 | 11326487246829089446381912728648163951295206603620150842534399578063076530829110145105059648451982909467375420431589079008025800188028243899960578053945565 | 2025-04-16T20:46:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.11252 | [
[
46.55432576,
26.44076365,
-35.65898911
],
[
-31.48087127,
9.83680584,
-2.75822636
],
[
-4.50330724,
-36.06414651,
-19.684561
],
[
-0.19710758,
17.240169,
2.16619694
],
[
49.92058918,
-16.83238107,
-18.61583654
],
[
-9.25021952,
... | [] | null | null | null | null | null | null | 64.327154 | 38.233533 | null | CO_1081292281794505763749795 | 10812922817945057637497958390020900177566318071144363030343150682112372597664574734005090120588754287955785135160055168185088801584187075095066560572760427 | 7420540025476633998332088887721322559216954374341273326255907670225532440909658904487485924176042801444330434225849257619469654575790887221731454134469770 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.77026502,
3.37228903,
3.383925
],
[
3.76263901,
2.33312598,
5.86503
],
[
4.2695,
2.446151,
1.22849499
],
[
0.82023098,
3.13668201,
8.10964998
],
[
1.74256402,
0.59530001,
1.192864
],
[
3.29411102,
4.90834098,
7.86031902
... | [
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_2012"
] | 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_1132358151687844247805030 | 11323581516878442478050300078737891695486767756477557402530759055468535561327867469792727902028924566929776943378950689284986661531408021531709349793635497 | 2025-04-16T18:05:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.366074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-59.18928632,
-43.91417641
],
[
0,
59.18928632,
43.91417641
],
[
0,
59.16367959,
-43.90571094
],
[
0,
-59.16367959,
43.90571094
]
] | [] | null | null | null | null | null | null | 73.700926 | 49.125415 | null | CO_1213411690616890961197649 | 12134116906168909611976496201475007439351377492485173179166927541553865312546971427750072093547841992304473017939272378593252313264804474452761137055939449 | 7334416682222760104528210987343232580237554787445838494457852085230463063443726614023827532192602650793246468541851130382788017918854402362176297663574945 | [
[
3.62544514,
0,
0
],
[
0,
3.05874639,
0
],
[
0,
-0.00006909,
4.80179939
]
] | [
[
1.81272247,
1.5293386,
2.40089984
],
[
0,
0,
0
],
[
1.81272247,
0.59609115,
0.93580002
],
[
1.81272247,
2.4625861,
3.86599961
],
[
0,
0.93321992,
3.33670079
],
[
0,
2.12545728,
1.4650989
]
] | [
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_1866"
] | 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_1133034922874046517002168 | 1133034922874046517002168297333640056317362990324856443289672247913143471291700380107057029937623848599807197067663730327136003988654916251614107685785590 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.226524 | [
[
10.51786384,
9.32626255,
-5.68295838
],
[
4.36635397,
-9.7848721,
-1.77910382
],
[
-18.44632947,
13.77268276,
-4.79733497
],
[
-4.00767307,
-20.12437836,
-7.69921705
],
[
4.47036133,
-6.85117066,
22.95872504
],
[
-8.0662864,
-... | [] | null | null | null | null | null | null | 51.679725 | 18.861563 | null | CO_7374722663967135096665111 | 7374722663967135096665111616715352603131513233071155942924006846654083033838510527123199247348944051010723245156842492781032007218852611637461397441513181 | 7072003517975400641318933190763016725265157077732737469048843331064605935043782965569639485333906988685821214145295034291973666213978421455136926408418319 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43853398,
6.99918899,
2.20200999
],
[
4.51906698,
2.35134101,
2.34436597
],
[
1.42241199,
7.00006297,
2.303198
],
[
1.49720701,
2.32587499,
2.36026002
],
[
2.94985498,
4.51131199,
0.12120397
],
[
2.95611398,
0.107213,
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_812"
] | 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_1134120742494424774577490 | 11341207424944247745774901977339436413673898688411370262931914159975906181631008005671433530573591024850801806199300233912007394084975391651027228345236527 | 2025-04-16T15:44:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,926.296306 | [
[
-0.98001807,
-0.76967324,
1766.76710773
],
[
0.98001807,
0.76967324,
-1766.76710773
],
[
0.94731706,
0.76031225,
-1563.67112181
],
[
-0.94731706,
-0.76031225,
1563.67112181
],
[
-0.03209229,
0.00421178,
-20.00038941
],
[
0.0320922... | [] | null | null | null | null | null | null | 1,766.767547 | 1,116.813185 | null | CO_7249018337511484922470841 | 7249018337511484922470841997811047822563116218201885649711301370983564587763090784330839885032439388451333898536314907116414928148506992510723864780609564 | 3231033060673429534423033986321278958735248586449929832151337986600921953229175717283704533954970927328261973023118482916595817362194244831648281250337382 | [
[
5.24454128,
0,
0
],
[
-0.00000685,
2.2476607,
0
],
[
-2.62230072,
-1.12391166,
5.69149745
]
] | [
[
-0.0002241,
1.68581532,
1.42287431
],
[
2.62245754,
-0.56206623,
4.26862304
],
[
0.00005572,
0.5619014,
0.92709842
],
[
2.62217757,
0.56184764,
4.76439898
],
[
-0.00002193,
-0.56194208,
3.77284715
],
[
2.62225516,
1.68569107,
... | [
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_7089"
] | 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_1134163137122645699039870 | 11341631371226456990398705454074832419197744164125647866128427440740035853935452087440670735106945936974812764816194039008885006056263601522359391055940859 | 2025-04-16T16:56:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,950.984497 | [
[
40.91141438,
-8.3010763,
4.18884321
],
[
-40.91141438,
8.3010763,
-4.18884321
],
[
-60.79968063,
-18.1533091,
42.48336391
],
[
60.79968063,
18.1533091,
-42.48336391
],
[
40.9093504,
-8.31797947,
-4.51908386
],
[
-40.9093504,
8... | [] | null | null | null | null | null | null | 76.585583 | 51.745676 | null | CO_8376011624416888281892465 | 837601162441688828189246565682048710136406145512107456235551320447368693911504485251167699865454086741190981139191864545043733795951046888243397543503437 | 1299584197380934442005732926765019056571853391768147276889759815003735808534703077742698873516728667524984281939237166633488486723322732050337129517321135 | [
[
4.85292205,
0,
0
],
[
0.77043914,
5.10719161,
0
],
[
0,
0,
8.71032974
]
] | [
[
2.21551234,
3.02651697,
3.23147024
],
[
3.40784879,
2.0806745,
5.4788597
],
[
4.49920965,
2.08067622,
1.1236599
],
[
1.12415149,
3.02651544,
7.58667013
],
[
1.83029287,
0.47292125,
1.12369483
],
[
3.79306827,
4.63427036,
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_3060"
] | 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_1134493821395818081102697 | 11344938213958180811026970105398208461856963899606494453636412209407747171254213855849754806260218993352769756644101236259370754587465230014592584840470431 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.285657 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-46.82276091,
-38.88688617
],
[
0,
46.82276091,
38.88688617
],
[
0,
46.82558056,
-38.85145668
],
[
0,
-46.82558056,
38.85145668
]
] | [] | null | null | null | null | null | null | 60.865104 | 40.569916 | null | CO_3990791241644325886995912 | 3990791241644325886995912864960800530976235453905845241354767767055866391958688098273964933649590395153328711544109345295447485785371049269959703080567533 | 11521060992309330542351037237907710717344128557906836677589357624615011749148837719179406561095306521775817938447319008841371098457538454766026506076772547 | [
[
3.50454759,
0,
0
],
[
0,
3.29466016,
0
],
[
0,
-0.00006489,
4.68573884
]
] | [
[
1.75227365,
1.64729774,
2.34286952
],
[
0,
0,
0
],
[
1.75227365,
0.64206813,
0.91318154
],
[
1.75227365,
2.65252734,
3.77255756
],
[
0,
1.00520369,
3.25605197
],
[
0,
2.28939178,
1.42968707
]
] | [
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_1524"
] | 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_1133918575575132094711878 | 11339185755751320947118789552231861470582320787422241566238303294457254624333197435703621926481748743570071317412035557399237887499019253621404851067609681 | 2025-04-16T17:54:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.301592 | [
[
29.22759816,
-87.17107566,
23.54596906
],
[
-29.22759816,
87.17107566,
-23.54596906
],
[
-71.33032675,
-20.41051425,
21.43144001
],
[
71.33032675,
20.41051425,
-21.43144001
],
[
29.22759816,
-87.17107566,
-23.54596906
],
[
-29.227... | [] | null | null | null | null | null | null | 94.907648 | 71.910819 | null | CO_8047875129256086846149748 | 8047875129256086846149748719199909560253196874294044683066575457668352307579536701976466428476867805529737684217616827021734796139886879741436250239641739 | 351049909686532988690500106368963250989878263984723806298982859025951312028629944129164975271183461435240869366179740044405555685254077885441660584822398 | [
[
5.80914183,
0,
0
],
[
2.64817133,
5.58683834,
0
],
[
0,
0,
10.68438468
]
] | [
[
3.67483833,
3.3107552,
3.96383049
],
[
4.78247464,
2.27608307,
6.72055425
],
[
6.08887782,
2.27608496,
1.37831921
],
[
2.36843526,
3.31075352,
9.30606571
],
[
2.3507528,
0.51733611,
1.37836203
],
[
6.10656021,
5.06950233,
... | [
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_3436"
] | 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_1132061216341113689072024 | 11320612163411136890720247223355917424781465163078979581852546319077436825693335900066333574671417270767621658639801455069187379160072854107701183346034709 | 2025-04-16T17:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.204864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
5.34332164,
7.3471896
],
[
0,
-5.34332164,
-7.3471896
],
[
0,
-5.34572821,
7.34849793
],
[
0,
5.34572821,
-7.34849793
]
] | [] | null | null | null | null | null | null | 9.087202 | 6.05731 | null | CO_9695618483061439842465728 | 9695618483061439842465728353184020782780837593840134991986694518722911372991250857480388648037594556335965948421589677833987430210862964345507929323111828 | 10006571295749036011884666585096723298093106727041425694458499386022683418841432768614668396772618104181525587866948227076166771978472990617452115592064192 | [
[
3.54830771,
0,
0
],
[
0,
4.10931882,
0
],
[
0,
-0.00006483,
4.94577233
]
] | [
[
1.77415391,
2.05462683,
2.47288616
],
[
0,
0,
0
],
[
1.77415391,
0.80083301,
0.96385816
],
[
1.77415391,
3.30842059,
3.98191411
],
[
0,
1.25376761,
3.43674542
],
[
0,
2.85548604,
1.5090269
]
] | [
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_1753"
] | 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_1132510027847694898458343 | 11325100278476948984583430459895294643383567398451098564690002539131547807245416550040918931855973995651220691707044970581054556476631133032886158620463045 | 2025-04-16T17:13:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.013143 | [
[
46.04996027,
1.71230286,
-20.8694457
],
[
-31.0467351,
-5.78443317,
30.46485716
],
[
-22.7919255,
-17.18589861,
11.59406028
],
[
27.53242215,
26.48725431,
-6.16198326
],
[
-37.63971325,
23.3586701,
32.23434829
],
[
7.17738865,
... | [] | null | null | null | null | null | null | 68.97613 | 41.301619 | null | CO_1126374443056769427694391 | 11263744430567694276943915704244559996101486533221224085889223979714184948002596196389828169108494920569586977019375383126622456767907139359767454649466253 | 9922307828482316079164466091979938307839283516366357697075917781516553365262732214689611367558624507140978110920966189497141997840422425127367439386743853 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81613999,
6.54394902,
1.15662002
],
[
3.786669,
2.86522498,
1.112233
],
[
0.268677,
6.71148701,
1.05279502
],
[
-0.13493099,
2.81503802,
1.27638198
],
[
5.63474524,
2.80753323,
3.59149382
],
[
6.07084222,
-0.73338479,
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_5537"
] | 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_1132591930689504968493554 | 11325919306895049684935542661890340273174487737690480647989693787065691353780424308029013908064854873349319253817325716268487285506600798345660229027569481 | 2025-04-16T16:54:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.566969 | [
[
-14.1385978,
12.86490874,
9.50060427
],
[
28.25158888,
-46.93505224,
12.03699089
],
[
15.84721379,
7.74915674,
12.18416585
],
[
-19.46004883,
-26.81350032,
20.51438201
],
[
11.76344844,
0.89071683,
-3.47028493
],
[
-3.90916486,
... | [] | null | null | null | null | null | null | 56.088685 | 33.969308 | null | CO_2293321798020552887179167 | 2293321798020552887179167218058202466192341222441039574994960009841005098482903226617801700509991157262127795011893243406112999399492330806673732005917382 | 11976521824342802941457893780336938154684846858063687067096976057674305576898237191089885447120549253941791293739395311806876608625113094788601046854679283 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44292398,
7.03080299,
2.25631702
],
[
4.46893902,
2.36250601,
2.31654998
],
[
1.33957702,
6.97233499,
2.15320302
],
[
1.49833898,
2.34036301,
2.33231502
],
[
2.98463002,
4.52651399,
0.21038802
],
[
3.02272401,
0.026115,
... | [
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_713"
] | 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_1132472146663620321172413 | 11324721466636203211724133140749199520780688449339385221983623792098638895421812724406214800273592643190976496478996684148210136091635388069378776753622828 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.576635 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-37.93818378,
25.48713573,
26.15097573
],
[
37.93818378,
-25.48713573,
-26.15097573
],
[
37.94042954,
-25.50690045,
26.17112521
],
[
-37.94042954,
25.50690045,
-26.17112521
]
] | [] | null | null | null | null | null | null | 52.678325 | 35.111819 | null | CO_1267596370759164797621743 | 12675963707591647976217438553188057536114865731943060706120016599559230241916395293798256344988604923408671577228373057426263029284027005971762923942192302 | 1595022540764761150518438190530279831920973425846100123898962308331592408002372710559156280946793801595742499750999625624944789284780491875506966015818710 | [
[
2.80714033,
0,
0
],
[
0.43873966,
4.37643108,
0
],
[
-0.00000292,
-0.00005708,
4.40388998
]
] | [
[
1.62293859,
2.188187,
2.20194499
],
[
0,
0,
0
],
[
1.48907349,
0.85289087,
0.85825329
],
[
1.75680373,
3.52348312,
3.54563665
],
[
0.13386389,
1.33527299,
3.06019917
],
[
0.30487304,
3.04110091,
1.34369076
]
] | [
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_1401"
] | 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_1133299723221975593787859 | 11332997232219755937878598459431695786644053784588447998106701153006721733140370950833812800600833891130711900835017716655085995534471223599014717244749642 | 2025-04-16T19:03:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.905303 | [
[
-13.97686366,
-2.87639453,
48.90426732
],
[
23.89283995,
28.38117494,
-70.94995702
],
[
38.42482759,
2.65073486,
-4.14568269
],
[
-12.50402399,
16.84430265,
-7.93483935
],
[
-5.88184313,
-20.02570906,
-21.79027465
],
[
-21.8564391... | [] | null | null | null | null | null | null | 87.289016 | 36.087988 | null | CO_3482130932104676037799412 | 3482130932104676037799412757518854765690352340687160385818624983146813389616675441479259070921455360054728887037794504438819203700820709402023349978742311 | 73133157754586034779061438966605702829395170364734626788899385806806444647167072067367657163595029372626803766761231724911776734318306355141130043217399 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84691899,
3.21561398,
3.41389802
],
[
3.368031,
2.26117201,
5.89389699
],
[
4.32447898,
2.03790599,
1.43706501
],
[
0.88733299,
3.34345701,
7.80819898
],
[
1.95504001,
0.28122098,
1.33041701
],
[
3.28096399,
5.32856302,
... | [
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_2670"
] | 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_1133639638811184282919214 | 11336396388111842829192147627007330447565832976049817910292700148416277085279475948269097565419414650637989546883737578209109549931047778074162190234654071 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.014569 | [
[
38.29662658,
3.32993159,
-14.45832996
],
[
-30.03321846,
-25.70409919,
-31.23844857
],
[
-35.63989597,
17.78140537,
2.47115984
],
[
29.58471876,
-27.06670445,
-37.97584489
],
[
-1.43514319,
14.74098197,
18.38592318
],
[
-19.665300... | [] | null | null | null | null | null | null | 55.227048 | 28.114345 | null | CO_8332537401540543744913300 | 8332537401540543744913300230012955029027042753405422556200826176764574043681194054302886966522991793375603962843939239169485228747617453563286574914484425 | 1514881008984852253180046170820887058881663175601024103525470624729797323831282171049855924814771119461623345448913356939695911502238204256831026901830844 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44630299,
7.02173601,
2.31557699
],
[
4.47759001,
2.40686498,
2.37914001
],
[
1.51346599,
6.87131801,
2.25476298
],
[
1.49662,
2.32080298,
2.42711702
],
[
2.957316,
4.64976302,
4.62486502
],
[
2.96780901,
9.260011,
0.018... | [
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_146"
] | 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_1133838780259412663285897 | 11338387802594126632858972192003998294478092392633480981839176391199490116885721009674471545568655423798448661883062532278510391139278559598054744513230261 | 2025-04-16T16:29:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.179278 | [
[
-2.32906444,
6.38254951,
-12.30055684
],
[
2.32906444,
-6.38254951,
12.30055684
],
[
-2.26827338,
-6.39137198,
12.30277457
],
[
2.26827338,
6.39137198,
-12.30277457
],
[
-2.32809898,
6.01201696,
12.29738753
],
[
2.32809898,
-6... | [] | null | null | null | null | null | null | 14.05223 | 11.752376 | null | CO_7738154583890565816843618 | 7738154583890565816843618838115932450236618723071431781643731079185325115355866279502266446934006831155872186486284543080790403654482286010419684812872013 | 7869037786147331921758965452119680507133335873119613461059672506407092947020244530135922818211658665430219221971266856828305214859341370085692249650504832 | [
[
5.48888569,
0,
0
],
[
0.00002732,
5.28546892,
0
],
[
0,
0,
9.37954225
]
] | [
[
1.98947328,
3.13216394,
3.47974336
],
[
3.49943973,
2.15330487,
5.89979921
],
[
4.73382047,
2.15330669,
1.20999046
],
[
0.75509259,
3.13216239,
8.16955227
],
[
1.98945968,
0.48942959,
1.21002809
],
[
3.49945339,
4.79603939,
... | [
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_3775"
] | 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_1134354385581070604497039 | 11343543855810706044970399214047195627128603065337199896148663111579275569096982924226923813515587191608408306065373558481331697799444126919080647720462203 | 2025-04-16T15:45:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,974.602477 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.20227706,
66.80497393
],
[
0,
-2.20227706,
-66.80497393
],
[
0,
-2.21067259,
66.76533973
],
[
0,
2.21067259,
-66.76533973
]
] | [] | null | null | null | null | null | null | 66.841264 | 44.547731 | null | CO_3199713798036611252246881 | 3199713798036611252246881175936948199296616275468880894541684005787310506441630225780043642316505336259371744490746628983245867045247517205074699712301356 | 6755508466240694016497371701978060192050655055680404693494488785603975963989455619687921449596059142522245617511019229033538560586148452118846130811739832 | [
[
4.8952412,
0,
0
],
[
0,
2.55670316,
0
],
[
0,
-0.00013485,
6.81787413
]
] | [
[
2.44762037,
1.2782841,
3.40893706
],
[
0,
0,
0
],
[
2.44762037,
0.4982375,
1.32870327
],
[
2.44762037,
2.05833075,
5.48917092
],
[
0,
0.77999363,
4.73764171
],
[
0,
1.77657462,
2.08023241
]
] | [
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_1616"
] | 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_5862660415902742981212129 | 586266041590274298121212987586981054262965777054130134953153083744359497122153554688316253315244088523168227618518549246054872109684570053522905007873353 | 2025-04-16T17:42:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.276702 | [
[
34.35312395,
-30.09689909,
4.44909971
],
[
9.91648024,
35.2563991,
28.03640994
],
[
-25.09855251,
-23.71121537,
-12.18428477
],
[
-17.84601636,
18.22877171,
-16.31817159
],
[
-33.49326102,
-19.04080764,
51.9105905
],
[
-24.4176278... | [] | null | null | null | null | null | null | 64.645652 | 40.488613 | null | CO_2621708933616826724555825 | 2621708933616826724555825376175204689192508254329204197298430071508427034637860834159862547769980321706854152010778175446883751353156615124432812076825867 | 4566427964064723134674083752925717564905466911043620376006085207468204259913126061408299806250704025635066855634475912858461928064572642353740730268653280 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.725028,
6.73514499,
1.226667
],
[
3.77923998,
2.82339998,
1.159186
],
[
-0.03399202,
6.671209,
1.23387497
],
[
0.03761,
2.852867,
1.157765
],
[
5.68748521,
2.88817524,
3.5013308
],
[
5.75758824,
-0.97791278,
3.62256182
... | [
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_6175"
] | 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_5865632268963377123710788 | 5865632268963377123710788522232706023516537596438976718623009947516878184205417602173301191442262561743543590981470213261629456246489883548765520531829315 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.779943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-32.85618914,
-40.58077482
],
[
0,
32.85618914,
40.58077482
],
[
0,
32.84502295,
-40.54325331
],
[
0,
-32.84502295,
40.54325331
]
] | [] | null | null | null | null | null | null | 52.214255 | 34.797442 | null | CO_4394301768151668429608315 | 4394301768151668429608315214383764715845480171150864028013501567240903328378435926966298684466212964432685461525600850419122546823457923486338107799514743 | 733849858743368935493153593174954143358939444653551859215670156762188438646571844132529822710367456218451484437531644811060624725742259492282455994672055 | [
[
4.04969954,
0,
0
],
[
0,
2.1150908,
0
],
[
0,
-0.00011156,
5.64024132
]
] | [
[
2.02484958,
1.05748957,
2.82012066
],
[
0,
0,
0
],
[
2.02484958,
0.4121783,
1.09919998
],
[
2.02484958,
1.70280089,
4.54104139
],
[
0,
0.64526746,
3.91932178
],
[
0,
1.46971173,
1.72091954
]
] | [
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_1627"
] | 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_5867852087705141315572928 | 5867852087705141315572928791548874739847857733850625824215350828796442002078204075169778889709596412435233323320957613356799875664115162217271893309843625 | 2025-04-16T17:17:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.58414 | [
[
-9.07996386,
39.75167463,
9.66676706
],
[
-32.42492133,
53.34593696,
-54.42721267
],
[
-13.04796083,
65.99181146,
-11.53405972
],
[
-8.88530503,
44.56950876,
29.92505537
],
[
-1.32241839,
-15.53013285,
-40.93993137
],
[
8.17386199... | [] | null | null | null | null | null | null | 86.179925 | 53.318527 | null | CO_1070854387160570786199011 | 10708543871605707861990110511050587433428089430775929332062606147191132531717843717228855923237585082339588535342883022860609438780972656512426126494522593 | 4416195723539114935986354570561888284831362365104187365755076180318985104280655831189030159463988291484950125482013966009481635238151986737347669312087786 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.765337,
3.26075201,
3.322459
],
[
3.42760699,
2.22153298,
6.09807501
],
[
4.52516898,
2.082155,
1.230941
],
[
0.88517299,
3.07706098,
7.97811001
],
[
1.87911302,
0.52201103,
1.32020701
],
[
3.28160799,
5.10546501,
8.0563... | [
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_2369"
] | 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_5867759865297256457358471 | 5867759865297256457358471064806941120347005241361518251961879120850683080635736338093405278693279003414951730216177141664405008228868963892467303306115256 | 2025-04-16T18:24:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.029061 | [
[
-8.17545031,
17.16827488,
-1.76447471
],
[
13.87473824,
-14.19854231,
-63.22583312
],
[
9.52772912,
33.23963703,
-1.4345206
],
[
-28.55194843,
-31.12207853,
-26.88513566
],
[
3.46393924,
-29.52157691,
-12.3463898
],
[
-27.95323752... | [] | null | null | null | null | null | null | 66.269246 | 37.625009 | null | CO_1216644916584918158872599 | 12166449165849181588725995024476054316679687747485655893100625205783003906833348462193286055013117110483472366601425120713940085659732119092039734486849350 | 2001941299676162325520902354905721769446378289958820378932237727764197525874240383575180446206802801943170844836757115273323050634471385920933847741934342 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87450702,
6.53458401,
1.22624
],
[
3.79790999,
2.78691701,
1.34562001
],
[
0.07599901,
6.78274999,
1.18285599
],
[
0.01418502,
2.99116001,
1.247517
],
[
5.65934023,
2.96072724,
3.68368481
],
[
5.76981122,
-0.88886876,
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_5397"
] | 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_5867859070055205257080767 | 5867859070055205257080767575385631524922442304749711347741161455952460375046416755601877798255393840234007477569420510739090497773567189021349482161201140 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.781843 | [
[
-21.86312742,
60.77617299,
-105.18372366
],
[
21.86312742,
-60.77617299,
105.18372366
],
[
-21.80934684,
-60.78137118,
105.23922564
],
[
21.80934684,
60.78137118,
-105.23922564
],
[
-21.85271009,
60.78454049,
105.1759227
],
[
21.8... | [] | null | null | null | null | null | null | 123.471929 | 93.397069 | null | CO_7709619584907450295653075 | 7709619584907450295653075539471984288413982000471048712486117156280940977802133854170542898838613121187077333464785880694021849678539773621962389786677270 | 13286052374052342679996566271215220123093998603322893182992314156219564347877974372919314940122407031374360605668330499211579884188721281248241718525171297 | [
[
5.18092806,
0,
0
],
[
0.00002409,
4.51151542,
0
],
[
0,
0,
8.51489647
]
] | [
[
1.8778515,
2.67351977,
3.15896597
],
[
3.3031007,
1.83799546,
5.35593084
],
[
4.46822577,
1.83799692,
1.09844841
],
[
0.71272644,
2.67351845,
7.41644848
],
[
1.87783965,
0.41776215,
1.09848256
],
[
3.30311256,
4.09375322,
... | [
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_4516"
] | 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_5869756972043120005184685 | 5869756972043120005184685257365331401122091108851285370995357102496842302770714974449948644059403957686681137031556950214291201343704781037877817549988368 | 2025-04-16T18:41:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.247325 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-25.4419466,
-25.4419466
],
[
0,
25.4419466,
25.4419466
],
[
0,
25.47138714,
-25.47138714
],
[
0,
-25.47138714,
25.47138714
]
] | [] | null | null | null | null | null | null | 36.021981 | 24.000776 | null | CO_4170526833427487183198577 | 4170526833427487183198577680345919806692521360617367812827232786870581123318579835448096084949640482785094864503584869166789806083793506458823776731853064 | 4520060936316608796951848941237422893836341634900503923445824867871113815102000739896538975128476706609435650645995259896495706680969506413296127654838002 | [
[
3.53050708,
0,
0
],
[
0,
5.5317753,
0
],
[
0,
-0.00007179,
5.5317753
]
] | [
[
1.76525348,
2.76585169,
2.76588759
],
[
0,
0,
0
],
[
1.76525348,
1.07804752,
1.07806152
],
[
1.76525348,
4.45365586,
4.45371366
],
[
0,
1.68777506,
3.84395023
],
[
0,
3.84392832,
1.68782495
]
] | [
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_1939"
] | 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_5871367372960879577510018 | 5871367372960879577510018804509747321265805524973311954708545197317076570483273294717387848344447272966085027560699033097876908207747768106773044512411927 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.909817 | [
[
19.86645878,
31.03640838,
-23.42034987
],
[
-13.13735295,
-6.96992659,
5.59761014
],
[
-20.89365295,
-7.81697922,
-52.06741325
],
[
-1.85861032,
32.77189725,
6.1116656
],
[
4.87658242,
2.45713237,
-39.22359143
],
[
11.00966393,
... | [] | null | null | null | null | null | null | 66.033226 | 34.580302 | null | CO_5291574721218338208147363 | 5291574721218338208147363301416980138126588663918558228962168055129235894970459346026090768434937562322690399202755372484670805712267408600352512560006264 | 411217259346030380419215137635238132598210916139495857586929428426065103704071616351899618545213106332610423141220143089500369439043417435786434194559912 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.906109,
3.38978098,
3.31680601
],
[
3.48191899,
2.26477602,
5.95022802
],
[
4.50941902,
2.280511,
1.33557199
],
[
0.71409898,
3.17093602,
8.06550797
],
[
1.89104602,
0.54664502,
1.254397
],
[
3.16369799,
5.04321398,
7.98... | [
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_2151"
] | 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_5882008132369840078735036 | 5882008132369840078735036187785328840198457370226720765867606920544978889737206422431059305237956163938942687784886906404430808566586251426909062466289126 | 2025-04-16T16:31:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.173442 | [
[
0.00793375,
-0.00793375,
0
],
[
-0.00793375,
0.00793375,
0
],
[
-0.01672112,
-0.02617327,
-51.27307806
],
[
0.01672112,
0.02617327,
51.27307806
],
[
-0.02617327,
-0.01672112,
-51.27307806
],
[
0.02617327,
0.01672112,
51.27... | [] | null | null | null | null | null | null | 51.273087 | 34.185798 | null | CO_7600915481353842430719485 | 7600915481353842430719485029510035231686843014866865282444853657115278446615396818177856268096294950822898546413830976463689660536587676958867883405514036 | 11126791285334794358901183707878246318287104401300285766730025934925462619987085540759728988865819539153748406635185706414650366088294095690892710691203886 | [
[
4.26855629,
0,
0
],
[
1.82828498,
3.85719416,
0
],
[
-3.04846104,
-1.92862265,
5.59816832
]
] | [
[
1.3711059,
2.89304408,
1.39954202
],
[
1.67727461,
-0.96447234,
4.19862595
],
[
0.45711558,
0.96429348,
0.91189581
],
[
2.59126478,
0.96427813,
4.68627222
],
[
-0.45707712,
-0.96426919,
3.71097979
],
[
3.50545741,
2.89284075,
... | [
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_6560"
] | 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_5879030241115738855805842 | 5879030241115738855805842395083273732884386978106698413538983052994129715939410812150981052343976933033068344011612817631974353927434885513049979802810993 | 2025-04-16T16:08:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.800085 | [
[
-0.12399603,
-0.27522167,
274.44537751
],
[
0.12399603,
0.27522167,
-274.44537751
],
[
0.0827735,
0.1253253,
-93.94262118
],
[
-0.0827735,
-0.1253253,
93.94262118
],
[
-0.04017299,
-0.00347027,
-9.55062805
],
[
0.04017299,
0.0... | [] | null | null | null | null | null | null | 274.445544 | 125.979666 | null | CO_2681874382119512658468057 | 2681874382119512658468057585171497932795760635758449078328172326859382747128196154336822551156187153285183067004214958518394839483426586846645629542571464 | 7797052293048440962759265734060753194475514595464985376275221176457058551686568781675563889994759349820746645084971294968573779570127053216287399798968500 | [
[
4.26427983,
0,
0
],
[
-0.00000731,
3.15185918,
0
],
[
-2.13216601,
-1.57597082,
4.84124983
]
] | [
[
-0.00018415,
2.36401045,
1.21031217
],
[
2.13229045,
-0.78812209,
3.63093693
],
[
0.00004448,
0.78795733,
0.7885999
],
[
2.13206166,
0.78793098,
4.0526492
],
[
-0.00001909,
-0.7879543,
3.20922466
],
[
2.13212518,
2.36384251,
... | [
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_6838"
] | 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"} |