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_1902618532198651364447671 | 1902618532198651364447671338318311999405095292155178252597345890310209003682803114980126970132256437163684971828773173597958821175495001905294064714494945 | 2025-04-16T17:28:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.176319 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
8.23069324,
8.23069324
],
[
0,
-8.23069324,
-8.23069324
],
[
0,
-8.21894635,
8.21894635
],
[
0,
8.21894635,
-8.21894635
]
] | [] | null | null | null | null | null | null | 11.639958 | 7.754434 | null | CO_6870067920194430721865421 | 6870067920194430721865421123292498102908838182183962059694043703669878534739070865064256675491565819560734514745210422630121738306927074108949799025374079 | 13085284747220938724682674752026054248865703920546085307953771633747049606709939650374302250109307213262797843646968746980065187538895936399246644882500819 | [
[
2.89264236,
0,
0
],
[
0,
4.53233691,
0
],
[
0,
-0.00005882,
4.53233691
]
] | [
[
1.44632113,
2.26613899,
2.2661684
],
[
0,
0,
0
],
[
1.44632113,
0.88327423,
0.8832857
],
[
1.44632113,
3.64900375,
3.64905111
],
[
0,
1.38284091,
3.14945502
],
[
0,
3.14943707,
1.38288179
]
] | [
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_1945"
] | 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_1900176650858942166584605 | 190017665085894216658460506477826264309092776784155571162395948025384463676213962006197938565347466459934947046693037356283428522635504544252863846582844 | 2025-04-16T16:00:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.789305 | [
[
-6.49816388,
-6.07105206,
56.97237987
],
[
-7.53149395,
-7.21375558,
-34.97776322
],
[
20.24550604,
-7.26769725,
-55.93634934
],
[
2.62705932,
3.66430021,
55.90945524
],
[
12.50354834,
-33.5934694,
-53.09791688
],
[
-47.09135716,
... | [] | null | null | null | null | null | null | 88.080118 | 42.635867 | null | CO_3776913559343824098497836 | 3776913559343824098497836579452024022278796147520212586759992957075571019421604186574274799969885895227317480057579828798790533383545800300296970152034594 | 13538778818130067118129261087761217310399200978829518248763941744579306036221503846806758912985193385275972014584984955391671519012370973062515777771856 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83340502,
3.256185,
3.43951099
],
[
3.42382401,
2.26444402,
5.77981098
],
[
4.41752702,
2.06368899,
1.51006099
],
[
0.80866999,
3.41705001,
7.68943398
],
[
1.95799102,
0.397108,
1.38030202
],
[
3.19018802,
5.15608002,
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_2661"
] | 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_1902485349540315679100002 | 1902485349540315679100002794090291359357064835742385940610301987778952297540977918609920873198918903324385061411904793505133000229814437262415611195282440 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,937.312202 | [
[
-0.82624571,
-0.72413417,
1396.39420795
],
[
0.82624571,
0.72413417,
-1396.39420795
],
[
0.79119418,
0.72168541,
-1140.06827033
],
[
-0.79119418,
-0.72168541,
1140.06827033
],
[
-0.03123867,
0.01602152,
-17.57350929
],
[
0.0312386... | [] | null | null | null | null | null | null | 1,396.39464 | 851.345653 | null | CO_9916738996555412462582532 | 9916738996555412462582532540635861077407049230890661979008124191677564688526807896044484839293508215658507376874436332733183482418839130486742113965166172 | 10323932701919681435453055160222707948008306932519120632967834091755806535051962026840005207783271426654246989242730857793340233185575289521356830716883606 | [
[
4.90320893,
0,
0
],
[
-0.00000678,
2.36080415,
0
],
[
-2.45163194,
-1.18046803,
5.28233422
]
] | [
[
-0.00020947,
1.77068139,
1.32058328
],
[
2.45177964,
-0.59034543,
3.96175029
],
[
0.00005218,
0.59018972,
0.86044895
],
[
2.45151784,
0.59014615,
4.42188466
],
[
-0.00002003,
-0.59021656,
3.50161596
],
[
2.45159,
1.77055242,
... | [
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_7151"
] | 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_1902523795598097409325892 | 1902523795598097409325892660277078577915892174477619222617332772544780907935099947250802630025718438867763958315482104672848181120745825006192597847368592 | 2025-04-16T18:43:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,943.765051 | [
[
7.24113921,
-13.48837983,
12.76215365
],
[
-7.24113921,
13.48837983,
-12.76215365
],
[
7.25617432,
13.49038068,
-12.76104125
],
[
-7.25617432,
-13.49038068,
12.76104125
],
[
7.24113921,
-13.48837983,
-12.76215365
],
[
-7.24113921,... | [] | null | null | null | null | null | null | 40.217229 | 25.554604 | null | CO_2937987753537349041830042 | 2937987753537349041830042363294057387181710063822348585001529251382192740148003718773007686501229727338863568068758673192623028970208087371392954112624229 | 3730230215183467353192824131898422220084948820373905548194582578869860008151503376605077088969779944737150303192820602634640627462260725925936451387701912 | [
[
6.37652685,
0,
0
],
[
0.00002965,
5.55263436,
0
],
[
0,
0,
10.47987257
]
] | [
[
2.31120185,
3.29048587,
3.88795811
],
[
4.06535471,
2.26214826,
6.59191488
],
[
5.49935479,
2.26215005,
1.35193651
],
[
0.87720177,
3.29048425,
9.1279366
],
[
2.31118726,
0.5141688,
1.35197853
],
[
4.0653693,
5.0384655,
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_4561"
] | 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_1901134855013868829079742 | 1901134855013868829079742564583643477679633740799774760709939004578555794902351732137005850736444587581849835525175164901891882370619244036961935953038207 | 2025-04-16T18:55:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.220043 | [
[
4.12534435,
31.39513826,
-13.78559102
],
[
-4.12534435,
-31.39513826,
13.78559102
],
[
4.1417999,
-31.39551622,
13.8019203
],
[
-4.1417999,
31.39551622,
-13.8019203
],
[
4.12534435,
31.39513826,
13.78559102
],
[
-4.12534435,
-... | [] | null | null | null | null | null | null | 54.790761 | 43.21022 | null | CO_8672842764035780873504485 | 8672842764035780873504485123817955477550341837514874309424392579758273505942092369588151619243920001728055016123473020928694890270810860304651507607138256 | 8611346314805522500148439373047781381977953628208125639430565998562889440120971216711077749339721734848457491842126769680430078189814764460208501950056880 | [
[
6.59908471,
0,
0
],
[
0.0000249,
4.21405286,
0
],
[
0,
0,
10.0786435
]
] | [
[
2.39186538,
2.49724381,
3.73910487
],
[
4.20724381,
1.716809,
6.33953874
],
[
5.6912942,
1.71681042,
1.30017667
],
[
0.90781504,
2.49724255,
8.778467
],
[
2.39185314,
0.39021743,
1.30021709
],
[
4.20725604,
3.82383549,
8.7... | [
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_3861"
] | 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_1911369136077837954247365 | 1911369136077837954247365279069634882744163770722188165734323375140331425699934061851878252095856560982686569386532778847121571015437347108033171101803572 | 2025-04-16T20:37:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,919.332769 | [
[
13.52654489,
-20.23842563,
30.757185
],
[
-13.52654489,
20.23842563,
-30.757185
],
[
13.52618787,
20.24467337,
-30.77685149
],
[
-13.52618787,
-20.24467337,
30.77685149
],
[
13.52654489,
-20.23842563,
-30.757185
],
[
-13.52654489,... | [] | null | null | null | null | null | null | 54.852434 | 44.261144 | null | CO_3577958517437351465101048 | 3577958517437351465101048707644885261308209854769272525725925978516803759816012512521295084643958603965272192536644410618434720444796222948301226268954306 | 5728487467690248943520069255653700843825584558732312847623086408844564057424507666438640626778314663102628444291646232435487458828586565589922944647759 | [
[
7.23182012,
0,
0
],
[
0.00003055,
5.68897137,
0
],
[
0,
0,
11.5141717
]
] | [
[
2.62120509,
3.37127921,
4.27167558
],
[
4.61064565,
2.31769235,
7.24249618
],
[
6.23699025,
2.31769433,
1.4853643
],
[
0.99486049,
3.37127749,
10.02880759
],
[
2.62118994,
0.52679365,
1.48541046
],
[
4.6106608,
5.1621781,
... | [
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_3951"
] | 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_8483156694110854620825674 | 8483156694110854620825674124338461557924729990573859605753398705751738954909008406261329581961672270869933266283772627353003815560179092747711896316941411 | 2025-04-16T17:54:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.23664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
2.51607632,
-10.94259004,
-11.9972239
],
[
-2.51607632,
10.94259004,
11.9972239
],
[
-2.50810746,
10.90009429,
-11.96085697
],
[
2.50810746,
-10.90009429,
11.96085697
]
] | [] | null | null | null | null | null | null | 16.431808 | 10.935848 | null | CO_1004860994266474771712851 | 10048609942664747717128512664319862822708022295593743519012709246416569805378105330170416525696190336894566984115714156375067489853628850946550164798468507 | 4428745419457606101931009731775768658379599776769583803413528963641801198121947383236352638689277380134176487717588496377936883931659030279591004168260829 | [
[
3.13389741,
0,
0
],
[
0.48980989,
4.88585692,
0
],
[
-0.00000326,
-0.00006372,
4.9165121
]
] | [
[
1.81185207,
2.4428966,
2.45825605
],
[
0,
0,
0
],
[
1.6624048,
0.95216918,
0.95815578
],
[
1.9612994,
3.93362402,
3.95835626
],
[
0.14944593,
1.49070159,
3.41641283
],
[
0.34036091,
3.39509149,
1.50009921
]
] | [
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_1412"
] | 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_8483076467604435369675219 | 8483076467604435369675219426411358457334639803488120427983304862706400190177362590441848503797973932593367521851082302416319789283850425120744878886656945 | 2025-04-16T15:41:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,028.805886 | [
[
17.21690626,
4.25926818,
43.7080575
],
[
76.67736329,
35.01188439,
22.96351043
],
[
92.13826765,
-34.08277175,
1.84273547
],
[
9.53688031,
-28.08984086,
2.27841806
],
[
-43.89226389,
25.39623256,
91.52454939
],
[
-66.12866677,
... | [] | null | null | null | null | null | null | 135.756711 | 66.759647 | null | CO_8073106123903521298738467 | 807310612390352129873846764953989389358415301333629870903480548460170625761639480756725588379240078768987347090957907503797306391590966341050843111613599 | 11230754415694792813663257665104270421252191085265781663908895739196976608257341322112452716949775881094725580980520121833397011207763783927043435224358980 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.374298,
7.03165703,
6.98277899
],
[
4.34447198,
6.61319101,
2.32135301
],
[
4.38203701,
2.25414797,
6.97316998
],
[
4.29488802,
2.79388199,
2.20963898
],
[
1.400232,
7.048783,
6.96981901
],
[
1.539058,
7.02956201,
2.1404... | [
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_7360"
] | 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_8485390247294872962878884 | 8485390247294872962878884181756501799631858655526352504306281721974073842892480740223548771757758670580176420088390903734874422818540638629869084379684681 | 2025-04-16T20:28:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.03545 | [
[
61.11836352,
-18.81873715,
64.68510682
],
[
-5.35124832,
20.46260201,
-46.13246819
],
[
-79.69250894,
60.88772933,
-65.04607538
],
[
19.78188715,
-42.5716156,
54.31350827
],
[
64.59223763,
-51.01992265,
-23.01722816
],
[
1.5859772... | [] | null | null | null | null | null | null | 119.537456 | 55.492397 | null | CO_2010272407433115384129019 | 2010272407433115384129019774742260688061491388298769780095770637740502513483935043835781164316005262132938921953133478726911913177665007155769054761209551 | 3495171308553637831331591817796649272768387850703813947762915810564145358439725171545790209535881998275544381624143192197538651394305218916045830799523435 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.745452,
3.26493298,
3.39763302
],
[
3.34057702,
2.232486,
5.824715
],
[
4.56578598,
1.94574998,
1.45424301
],
[
0.766973,
3.48788298,
7.78949399
],
[
2.06489302,
0.35238098,
1.32345098
],
[
3.1925,
5.12298999,
7.80541497... | [
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_2798"
] | 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_8485352744945835217060949 | 8485352744945835217060949903442862136449272323583606247683842153537139474412549580389839724388930930480691124376952443734008883407757839244527873188052386 | 2025-04-16T17:10:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.803216 | [
[
6.39410754,
-9.88643778,
8.25694352
],
[
-6.39410754,
9.88643778,
-8.25694352
],
[
6.41797193,
9.891944,
-8.25585207
],
[
-6.41797193,
-9.891944,
8.25585207
],
[
6.39410754,
-9.88643778,
-8.25694352
],
[
-6.39410754,
9.8864377... | [] | null | null | null | null | null | null | 36.125728 | 21.636727 | null | CO_5605167105678703824573457 | 5605167105678703824573457372695865201769650512687029707776627645078534455290542678917139600194802253614997448168444086576055667927070791021436258396160090 | 7668297828658784423426766365238534640693077477486665594688931375205765272625470453608898241483225124678288287935051494360381945891043368581432851357932864 | [
[
6.2626603,
0,
0
],
[
0.00002912,
5.45348018,
0
],
[
0,
0,
10.29273199
]
] | [
[
2.26993039,
3.23172719,
3.81853029
],
[
3.99275909,
2.22175275,
6.47420211
],
[
5.40115203,
2.22175452,
1.32779479
],
[
0.86153745,
3.2317256,
8.96493773
],
[
2.26991606,
0.50498722,
1.32783606
],
[
3.99277342,
4.9484929,
... | [
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_4510"
] | 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_8485820184829458431778787 | 848582018482945843177878739204113484800253417136358046801654375593159090185932113744312917943345855916991963145845254244327759012683450658045630252937383 | 2025-04-16T16:56:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.463901 | [
[
9.50580954,
-19.39994351,
-4.7185493
],
[
43.59911073,
16.21442301,
-12.69894895
],
[
0.01057135,
-23.11501581,
11.54880094
],
[
-25.28759355,
-9.57190382,
-18.95180736
],
[
12.2019504,
41.50246446,
-3.906884
],
[
1.28754864,
... | [] | null | null | null | null | null | null | 55.987732 | 34.289383 | null | CO_6964342317479749187500215 | 6964342317479749187500215490585881827699919850569788714912633689528118670774439459240615026192519283594379839658609631712066672691899823787555814752712260 | 8832597608077221483607791950833616378440832719120638308840789731714536617921501712631759530908284138795460405426065619036426736666053308785387174899852091 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52337602,
7.11659802,
2.279703
],
[
4.44249101,
2.26111502,
2.31032601
],
[
1.420886,
7.03685201,
2.21949401
],
[
1.48149902,
2.29468999,
2.43968202
],
[
2.932525,
4.44851299,
0.18636702
],
[
2.99170798,
9.296814,
0.0032... | [
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_996"
] | 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_8489758483052348503097939 | 8489758483052348503097939879622304158756872963886486111786093082772611473930771117588700125611213521983688134449769553920523490601530447144297635738426668 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,923.871346 | [
[
9.87050714,
-22.47690173,
23.78035297
],
[
-9.87050714,
22.47690173,
-23.78035297
],
[
9.89108358,
22.47150054,
-23.77882778
],
[
-9.89108358,
-22.47150054,
23.77882778
],
[
9.87050714,
-22.47690173,
-23.78035297
],
[
-9.87050714,... | [] | null | null | null | null | null | null | 50.681735 | 35.517497 | null | CO_8565049853419113382466683 | 8565049853419113382466683539330910533229531236433700142151299717418187805425124928021159255765138610641589001360395101704555584320898219852375615949059257 | 6186490250811915984692268364504498952849255768451654780180147803527189362647779860515493583029379912458357886129801514700017747247362432897251428976264080 | [
[
6.86045969,
0,
0
],
[
0.0000319,
5.97403965,
0
],
[
0,
0,
11.27522004
]
] | [
[
2.48660556,
3.54021024,
4.18302636
],
[
4.37388609,
2.43382915,
7.09219413
],
[
5.91671654,
2.43383108,
1.45453883
],
[
0.94377512,
3.5402085,
9.82068178
],
[
2.48658986,
0.55319054,
1.45458404
],
[
4.37390179,
5.42084904,
... | [
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_4557"
] | 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_8496341083502424133093170 | 8496341083502424133093170094843089613266166109065013200545239394257066103575286949873881368251880230034727590062320090830244714743096958355395778782606805 | 2025-04-16T16:50:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,935.777244 | [
[
1.26110951,
-21.93477691,
16.80052661
],
[
-1.26110951,
21.93477691,
-16.80052661
],
[
1.26097672,
21.93702266,
-16.80173017
],
[
-1.26097672,
-21.93702266,
16.80173017
],
[
1.26110951,
-21.93477691,
-16.80052661
],
[
-1.26110951,... | [] | null | null | null | null | null | null | 49.047994 | 31.257927 | null | CO_4701844748142880392638423 | 4701844748142880392638423798987014143838417943244737163030741362973755172582155911169415971096839499813236546053226999537375605949731700184274780485367089 | 12447838479371564854374725180836555800897579854003281641434631043267312421921907549803801040352195323132960054788049703842135551462035300900706144299890988 | [
[
6.02975167,
0,
0
],
[
0.00003305,
6.4174792,
0
],
[
0,
0,
10.79192962
]
] | [
[
2.18551455,
3.80299224,
4.003729
],
[
3.84427017,
2.61448702,
6.78820093
],
[
5.20028482,
2.61448923,
1.39219285
],
[
0.82949989,
3.80299028,
9.39973721
],
[
2.18549815,
0.59425276,
1.39223612
],
[
3.84428657,
5.82322668,
... | [
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_4643"
] | 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_8497588575677952325368484 | 8497588575677952325368484799373804803432431625013326763473330374192517887188612015326243852773141732123603968238562761104271736320112694887487549193160248 | 2025-04-16T17:26:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.107965 | [
[
0.0147132,
-0.0147132,
0
],
[
-0.0147132,
0.0147132,
0
],
[
-0.00484852,
-0.00306427,
-45.34197361
],
[
0.00484852,
0.00306427,
45.34197361
],
[
-0.00306427,
-0.00484852,
-45.34197361
],
[
0.00306427,
0.00484852,
45.341973... | [] | null | null | null | null | null | null | 45.341974 | 30.234919 | null | CO_1138633212328081222001922 | 11386332123280812220019229780369225254723624975861505477885661598811112721507020627881208081877586148618265059881208750861600597304764652114150598625486633 | 5801514669431071387592682733285446403524708372896617920442193912808643740020493883548312577385407821280904996781548875065790731275611777713375431958737912 | [
[
3.78150197,
0,
0
],
[
1.45441711,
3.49062001,
0
],
[
-2.61799465,
-1.74533341,
4.92950167
]
] | [
[
1.09071061,
2.61809939,
1.23237516
],
[
1.52721394,
-0.87281276,
3.69712584
],
[
0.36364359,
0.87265043,
0.80297542
],
[
2.25428078,
0.87263613,
4.12652563
],
[
-0.36361093,
-0.87262866,
3.26772615
],
[
2.98153524,
2.61791518,... | [
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_6674"
] | 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_8497618362459029733110834 | 8497618362459029733110834534453768818284643065918576937840607717804152702020431604432350421868520732266997437158698929090163782600578319052948752490526662 | 2025-04-16T19:57:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,923.145729 | [
[
15.17465636,
-13.04631671,
36.30153919
],
[
-15.17465636,
13.04631671,
-36.30153919
],
[
15.13052357,
13.04723319,
-36.31260715
],
[
-15.13052357,
-13.04723319,
36.31260715
],
[
15.1956875,
-13.53543702,
-36.30675833
],
[
-15.1956... | [] | null | null | null | null | null | null | 56.362936 | 50.034428 | null | CO_2953018744598553344150716 | 2953018744598553344150716113679992630893553751687001896555742130514247047145078140513299666911196624066056747283520840999829298472401916852964990114097511 | 335153933256979123841935597561259532606568150670396762532187912672754131275147273119496390375583450145374779794706502519746063407192071084337234825569637 | [
[
7.35992019,
0,
0
],
[
0.00002897,
5.22212041,
0
],
[
0,
0,
11.43458232
]
] | [
[
2.66763436,
3.0946237,
4.24214848
],
[
4.69231492,
2.12749671,
7.19243396
],
[
6.34746758,
2.12749853,
1.47509703
],
[
1.0124817,
3.09462213,
9.95948548
],
[
2.66761988,
0.48356362,
1.47514287
],
[
4.6923294,
4.73855698,
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_4411"
] | 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_8494155874398015455895904 | 8494155874398015455895904713174593203501672407142590813275683069791158073757845380934073948728453085897029208908455684574771401492406830281298399139296401 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.298369 | [
[
3.44304824,
14.53980248,
-6.0848066
],
[
-7.49386061,
-31.29266317,
3.05119775
],
[
51.76084814,
-82.3723344,
17.79523011
],
[
-5.1438913,
32.09350515,
17.95527796
],
[
-100.78496964,
26.57994173,
21.70881655
],
[
27.11756062,
... | [] | null | null | null | null | null | null | 106.467723 | 52.026955 | null | CO_3702946665430357238570440 | 3702946665430357238570440834050786015657899291331373273069218504210657656732088387835778248658054059669875622831806635294968658788510608679938587567133867 | 12191702517066993190225697536904096121121465724919795304890881313494079236885334657089656728854189541790441640266603149396878572464370068603938055250507275 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52105399,
6.807417,
2.51076603
],
[
4.39787301,
2.55227702,
2.32754999
],
[
1.36149099,
7.27294402,
2.25599099
],
[
1.54014102,
2.16995,
2.16140998
],
[
3.14640501,
4.562734,
4.57989199
],
[
3.04050801,
9.20040098,
0.248... | [
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_892"
] | 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_8493650843041104814623536 | 849365084304110481462353695104017885358815410589792497509863498879167291466374471569639295568600657864417626995102131768955925207718700162340027282732910 | 2025-04-16T16:28:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.847474 | [
[
81.10956663,
-7.98242145,
-34.57849681
],
[
-13.15633398,
12.56490621,
17.00798186
],
[
-70.70314757,
45.02876893,
-1.72663836
],
[
35.02310664,
-26.81769795,
-37.94033865
],
[
-36.31433534,
52.02917853,
3.46364535
],
[
30.1854166... | [] | null | null | null | null | null | null | 106.80655 | 56.336055 | null | CO_1866034987302655263386203 | 1866034987302655263386203749970677382242688568107978034895561160352168548426037476660068839570724464038556301571959312384657189213530282178325338526001540 | 901700962030380774827754076657413608180997985184701226986125700927623194417339493470079767526720358492926629117043206911530775291512237170283238600667589 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70548702,
6.72737699,
1.31691802
],
[
3.85483698,
2.94406202,
1.21475501
],
[
0.16054597,
6.49966302,
1.179996
],
[
0.015642,
2.776636,
1.22507798
],
[
5.7869272,
2.59113424,
3.57912981
],
[
5.59627622,
-1.07344378,
3.60... | [
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_5119"
] | 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_8498020850569495303721326 | 8498020850569495303721326806467937386555649333914214569914281269315861126295240794097793936914322860727541121470682605322066580752400091344212413630901098 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.350666 | [
[
44.21341648,
7.78174564,
-6.44163359
],
[
-0.60278281,
-12.42171227,
-3.38107485
],
[
-40.03709677,
10.76377069,
-3.54100379
],
[
3.42066687,
-13.1029798,
-6.78726635
],
[
12.9933824,
4.22229961,
19.38374675
],
[
-6.93396539,
... | [] | null | null | null | null | null | null | 45.352799 | 22.241792 | null | CO_1150084985777518634896256 | 11500849857775186348962560096070528561102166680306626025112108022103104862007340046652858701432061875995650550048085188630411002770997231007649906331622702 | 7389802326847688363302831483610465142968527928167870412254791329865310397175770818916556113384719145855367038467034840251924119068289440799546051762930226 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49170201,
6.98161898,
2.26617702
],
[
4.44395598,
2.283655,
2.37666002
],
[
1.52260302,
7.05361598,
2.252663
],
[
1.41855201,
2.331397,
2.30250498
],
[
2.931668,
4.461246,
0.13525098
],
[
2.96378297,
0.00702298,
4.539259... | [
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_847"
] | 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_8499744133047457897893679 | 8499744133047457897893679282672153509466638069820780581577679202389007481687387718069545006467699365652552466812198723477012748150034619573641381279547114 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.715181 | [
[
-1.36393453,
13.58595768,
67.95758457
],
[
31.78749951,
12.9940401,
-51.51915988
],
[
16.94723979,
-13.31278584,
-47.26676202
],
[
-48.49156773,
22.34452405,
44.15636835
],
[
10.41107874,
-36.25236196,
-9.50443835
],
[
-7.18173349... | [] | null | null | null | null | null | null | 77.115308 | 38.727671 | null | CO_6896697153250274060820188 | 6896697153250274060820188749954723362979848595891112015033595683404925240789026450482098697088181484752841473663227272960348691878947842297676754098934782 | 8229176668047279454300487407547015105888298731812514116579150299180967045861931854446579202935003368770635403287097879071317423632248296172290456124933216 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85169201,
3.25931402,
3.43166001
],
[
3.30195698,
2.24091399,
5.84872801
],
[
4.30803199,
2.11105802,
1.51448502
],
[
0.93479002,
3.32614302,
7.810743
],
[
1.96139299,
0.37851599,
1.26830399
],
[
3.37098201,
5.17423001,
... | [
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_2653"
] | 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_8499178093037893019269041 | 8499178093037893019269041303227010549917725101952927371425673674834358742879326667231257228637728203443970711647925859111432697263215655856873731619518280 | 2025-04-16T20:32:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.159426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-14.91459578,
4.68116793,
4.30654225
],
[
14.91459578,
-4.68116793,
-4.30654225
],
[
14.9182968,
-4.68326675,
4.30831235
],
[
-14.9182968,
4.68326675,
-4.30831235
]
] | [] | null | null | null | null | null | null | 16.21882 | 10.811053 | null | CO_1113248587347806996743530 | 11132485873478069967435303693036315772793441122566709465011476568922215362303301713062229302085033569834243434237716129438290774923839380393544420273198602 | 5252160417700460307875444825791333903756913807023763228882410261069925745384008984477722267374372378118936713807154026280679270787350933605076467821930188 | [
[
2.95566628,
0,
0
],
[
0.4619534,
4.60798828,
0
],
[
-0.00000308,
-0.0000601,
4.63690003
]
] | [
[
1.70880835,
2.30396409,
2.31845002
],
[
0,
0,
0
],
[
1.56786045,
0.89801737,
0.90366351
],
[
1.84975631,
3.7099108,
3.73323647
],
[
0.14094664,
1.40592235,
3.22211447
],
[
0.32100389,
3.20200572,
1.41478551
]
] | [
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_1418"
] | 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_8499059365908567223463001 | 8499059365908567223463001878784023151976038250640831366979311077574164804120425096953665709189383600008314604739423307428000373547667670721653721587765318 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.575178 | [
[
-0.78526128,
-54.58890491,
22.52002008
],
[
0.78526128,
54.58890491,
-22.52002008
],
[
-6.74128646,
-13.62389879,
-2.00032776
],
[
6.74128646,
13.62389879,
2.00032776
],
[
-0.78526128,
-54.58890491,
-22.52002008
],
[
0.78526128,
... | [] | null | null | null | null | null | null | 74.020413 | 48.412944 | null | CO_3570323311901312642119731 | 35703233119013126421197315971085397508322737338396529902342990007448431987622287675660299281188140976622172340067696144375401347259373295544202485696955 | 2377776846365917708593758467330834747041075155751510110836180929727862582440897748501452460696780302529115972196956051209053496868037774667584140604686481 | [
[
6.05060007,
0,
0
],
[
1.58518011,
6.24151662,
0
],
[
0,
0,
10.91617731
]
] | [
[
3.13242784,
3.69871715,
4.04982413
],
[
4.50335251,
2.54279988,
6.86635379
],
[
5.86405625,
2.54280204,
1.40822125
],
[
1.77172414,
3.69871524,
9.5079568
],
[
2.33983792,
0.57795889,
1.40826502
],
[
5.29594247,
5.66355838,
... | [
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_3430"
] | 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_8503892333487867949835617 | 8503892333487867949835617426458289049781558700169078368763586490593330993217830461927231658318520389879856379657414004220510910031881297652197921530900340 | 2025-04-16T17:18:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.449284 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.11786013,
-0.11786013
],
[
0,
0.11786013,
0.11786013
],
[
0,
0.11923159,
-0.11923159
],
[
0,
-0.11923159,
0.11923159
]
] | [] | null | null | null | null | null | null | 0.168619 | 0.111766 | null | CO_5578053683549664804011732 | 5578053683549664804011732561819136566551695173202771395504512644336694255719555164697338911301722536218760128734786033800845813843927197286477310691478730 | 1128624018087480528376533145179907985077796954257073215561088958084495956184340762190959182762468817863836446626652816430569979330785572238740910941955830 | [
[
2.96681267,
0,
0
],
[
0,
4.64855067,
0
],
[
0,
-0.00006033,
4.64855067
]
] | [
[
1.48340628,
2.32424512,
2.32427528
],
[
0,
0,
0
],
[
1.48340628,
0.90592229,
0.90593405
],
[
1.48340628,
3.74256795,
3.74261652
],
[
0,
1.41829837,
3.23021027
],
[
0,
3.23019187,
1.41834029
]
] | [
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_1956",
"TiO2_1061"
] | 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_8502458225722745175891100 | 8502458225722745175891100653081820704962047338319281717328373258534341161548174241983694251595592449816128234472517677721137929130215120586209064938670955 | 2025-04-16T18:39:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.242139 | [
[
-21.09365718,
-22.39593997,
7.77408482
],
[
0.17969365,
40.03210837,
-11.08597989
],
[
27.02739216,
8.41732743,
-51.42091752
],
[
-7.13166781,
-13.08773489,
16.13323757
],
[
29.64932294,
26.27691655,
19.06612756
],
[
-47.95529907,... | [] | null | null | null | null | null | null | 75.021598 | 37.332761 | null | CO_2444472299187627422959762 | 2444472299187627422959762757879427203403911876400861336091838167357423169137486247136973454245858251002810270098866538348909972405457826524975552120298482 | 4470734555750422076280558375923088437022654486900962445057587768472454117284315254486652759510916594275212279606484188693249909530381305077020737615269017 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77021698,
6.52577199,
1.24024902
],
[
3.75248198,
2.73992697,
1.21292501
],
[
-0.03907799,
6.63835101,
1.24058002
],
[
-0.070926,
2.94374901,
1.13626701
],
[
5.6642012,
2.95490724,
3.52135381
],
[
6.14383122,
-0.78455676,
... | [
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_5477"
] | 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_8502640920274523342567316 | 850264092027452334256731634419145544392579757919978421142056358923599739943760780614940722436682834090179547967569197368164619107314848643359682683665666 | 2025-04-16T16:29:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.192903 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-17.96298804,
10.65758043
],
[
0,
17.96298804,
-10.65758043
],
[
0,
17.95803448,
10.64428032
],
[
0,
-17.95803448,
-10.64428032
]
] | [] | null | null | null | null | null | null | 20.886669 | 13.920765 | null | CO_1153398279620817813744124 | 11533982796208178137441245804428732639301010410625883277108352649236132601626821600913419319110491229339792119483024950292795202495747022378852689550506583 | 2249574107594252809028175102142921399598065454638440850594406757769129229581751623975601810054477107708359920624260258722348441695808921013714224157501036 | [
[
4.2722105,
0,
0
],
[
0,
2.23130458,
0
],
[
0,
-0.00011769,
5.95014469
]
] | [
[
2.13610505,
1.11559339,
2.97507235
],
[
0,
0,
0
],
[
2.13610505,
0.43482546,
1.15959558
],
[
2.13610505,
1.79636138,
4.79054916
],
[
0,
0.68072171,
4.13466913
],
[
0,
1.55046513,
1.81547556
]
] | [
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_1607"
] | 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_1909277310440623452322047 | 1909277310440623452322047616369666696656773122753836075206124967636331830595969709227448279689442451493008419453755077947579379594470644246466895287562032 | 2025-04-16T17:45:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.814602 | [
[
-10.99827379,
36.21640075,
-13.21310918
],
[
30.48044493,
-23.08416925,
-26.77574806
],
[
14.72791969,
-16.25132165,
-8.39756978
],
[
14.10395907,
-11.82610755,
-12.28065933
],
[
-0.65757103,
9.83746354,
-17.36967805
],
[
-36.5006... | [] | null | null | null | null | null | null | 92.905121 | 37.892121 | null | CO_1275880699682424469391907 | 12758806996824244693919071794914351806174839527153761772636382003745102718761472403194594154355469273782155239319455083301892509449961990604206014347980305 | 12241736392773051990570801777333441128824952109048756380461967858486407709947558685070764582837324799990834196874584449719877530187277379257115603927657852 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.47253298,
6.86517601,
6.957348
],
[
4.42936001,
6.98280502,
2.33086899
],
[
4.46861803,
2.37892601,
7.03748702
],
[
4.40037602,
2.44680998,
2.28815603
],
[
1.49640298,
7.03135598,
7.05232299
],
[
1.56201001,
7.01938498,
... | [
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_7423"
] | 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_1910549635506149393070229 | 1910549635506149393070229619424965377922740586725105155084811192261489154102381610582829139680649262899010730324662269793277760214647117081633689242688252 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.510193 | [
[
12.33201239,
30.63472125,
-8.05480564
],
[
0.53186804,
-51.01189801,
20.01404626
],
[
-6.28791728,
23.01775987,
-13.68991606
],
[
9.91926478,
-23.53471879,
18.02759902
],
[
19.25253072,
-11.17440628,
4.4611334
],
[
37.98965575,
... | [] | null | null | null | null | null | null | 61.729717 | 33.003113 | null | CO_3387188224083945953974793 | 3387188224083945953974793037386944863072446936117033156193268116556699357442414700485047498955875747238070726321048585538497414268671304750967165450336289 | 2012448559230204373131607960145437605290710421783764870939420104337005158336245770265729323978576126523442496612965711959533198913620197592150653879560838 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42872801,
6.96790699,
2.30671798
],
[
4.50142601,
2.413847,
2.32372102
],
[
1.37129802,
6.99299698,
2.24363301
],
[
1.52948497,
2.30431302,
2.33370199
],
[
2.97223298,
4.67937398,
0.25208501
],
[
2.90009199,
9.24008202,
... | [
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_984"
] | 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_1910528034872634520233157 | 1910528034872634520233157758908422773106262763067042375526001498332269512741503924562433356752497670057831237521874275090995203519951252070762218610981555 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.002875 | [
[
21.43593152,
3.0111298,
-17.86887338
],
[
38.71744196,
8.7771346,
27.33092075
],
[
-23.05820578,
-11.83752572,
51.46648462
],
[
-37.84367728,
-0.70988982,
-7.85911115
],
[
-5.5176073,
3.38661591,
-17.30632641
],
[
32.23159858,
... | [] | null | null | null | null | null | null | 71.304661 | 43.52967 | null | CO_1191748392111121659703488 | 11917483921111216597034882633416296392648274018762128319189616142485747217005217809573161787476379067893719757112478718526213757795492102622826026105709289 | 11608867624308263353480265143393206188893805906287202562548285708251439774443347417811177811882387106630982324045559290427107333126914526064326947712385814 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.67166899,
6.762993,
0.93326298
],
[
4.02577297,
2.976159,
1.17131199
],
[
-0.15511,
6.55881101,
1.12281099
],
[
0.21425302,
2.72190801,
1.18948198
],
[
5.93841821,
2.7484082,
3.65851782
],
[
5.50633721,
-1.19667979,
3.75... | [
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_5489"
] | 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_1910482246504728091658889 | 191048224650472809165888991116230705837952857217453905810423691713483406785709988732531915381558902941501539004564292228294635367740629060431904679351090 | 2025-04-16T15:45:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.544793 | [
[
-0.04854756,
0.00464553,
33.9728315
],
[
0.04854756,
-0.00464553,
-33.9728315
],
[
-0.00952888,
-0.03777321,
-18.64170205
],
[
0.00952888,
0.03777321,
18.64170205
],
[
-0.06034343,
-0.00678652,
-39.10284199
],
[
0.06034343,
0.... | [] | null | null | null | null | null | null | 39.102889 | 30.572499 | null | CO_8599313764442161213322778 | 8599313764442161213322778469652219734707075656510551647683541840060756976695302583586764578696123622682212233421916060392546181062375517238472597856477538 | 2094469186324539805800311024535296632484586562221367248557485763135235779301444000467641063476439081374099682581208340635985761396059540037746311393819022 | [
[
4.39263595,
0,
0
],
[
-0.00000887,
3.97429011,
0
],
[
-2.19634897,
-1.98718495,
5.35241044
]
] | [
[
-0.00019202,
2.98086692,
1.33810235
],
[
2.19646978,
-0.99376164,
4.01430746
],
[
0.00004463,
0.99356504,
0.87186383
],
[
2.19623296,
0.99354012,
4.48054609
],
[
-0.00002252,
-0.99355115,
3.54806894
],
[
2.19630011,
2.98065626... | [
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_7027"
] | 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_1912007861574181437680365 | 1912007861574181437680365957548926413393793960349957464916811109796675195314793029461294310645215214853546974760394116687073954452158355337830764321439347 | 2025-04-16T20:20:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.139955 | [
[
12.63323236,
-18.64746705,
12.67448972
],
[
-12.63323236,
18.64746705,
-12.67448972
],
[
-16.99321261,
-8.46448258,
8.41916039
],
[
16.99321261,
8.46448258,
-8.41916039
],
[
12.63323236,
-18.64746705,
-12.67448972
],
[
-12.6332323... | [] | null | null | null | null | null | null | 25.845102 | 14.71124 | null | CO_6289287044148965248121456 | 6289287044148965248121456689694914013383139127517394169645637608888290341781737717355111032569331779011993578554485774890539326422450692042784649238149441 | 12875027384561803583868507124981727549982406732660058468388193526693097984768204122024481462233498184096097498796645169203633636801896463783339926168930433 | [
[
5.23404155,
0,
0
],
[
0.55569971,
5.54281655,
0
],
[
0,
0,
9.37954225
]
] | [
[
2.22639551,
3.28466799,
3.47974336
],
[
3.56334591,
2.25814861,
5.89979921
],
[
4.74041565,
2.25815049,
1.20999046
],
[
1.04932579,
3.28466637,
8.16955227
],
[
1.94854576,
0.51325976,
1.21002809
],
[
3.84119567,
5.02955705,
... | [
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_3127"
] | 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_1912088216860903956975320 | 1912088216860903956975320864868756158864749469948530245110399403942172325897879527211712362682411047912820447046865849887303814428489419658344133646120657 | 2025-04-16T16:50:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,896.554946 | [
[
-6.05642948,
-52.96542028,
6.29114945
],
[
6.05642948,
52.96542028,
-6.29114945
],
[
-4.3620513,
-40.73740872,
14.08307487
],
[
4.3620513,
40.73740872,
-14.08307487
],
[
-6.05642948,
-52.96542028,
-6.29114945
],
[
6.05642948,
... | [] | null | null | null | null | null | null | 121.477541 | 72.749764 | null | CO_1276984966693900182749310 | 12769849666939001827493106325770025875899239744702752708872924292209858070108116414642783996100179327696823871703993245862088107025716434332750130890836738 | 9580350447906252473008756047835920514473696830425772321069772197887256144561572632343271494219029746855575847143784541748513080732284497255800062484677392 | [
[
6.85553898,
0,
0
],
[
3.4336135,
6.4379556,
0
],
[
0,
0,
12.69711461
]
] | [
[
4.51955936,
3.81512653,
4.71053898
],
[
5.7695933,
2.62282923,
7.98657576
],
[
7.31131829,
2.62283153,
1.63796766
],
[
2.97783459,
3.81512454,
11.05914715
],
[
2.80275288,
0.59614895,
1.63801859
],
[
7.48639992,
5.84180707,
... | [
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_3296"
] | 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_1915597035744498580527295 | 191559703574449858052729551393625557790065227728613482006323719610013701231429726429357177536954752654454156569017288357844422789516346288662687654509135 | 2025-04-16T16:04:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.174853 | [
[
11.51961238,
-73.74271735,
21.80516282
],
[
-11.51961238,
73.74271735,
-21.80516282
],
[
-37.05556153,
-25.91371611,
12.27164093
],
[
37.05556153,
25.91371611,
-12.27164093
],
[
11.51961238,
-73.74271735,
-21.80516282
],
[
-11.519... | [] | null | null | null | null | null | null | 89.908578 | 66.42409 | null | CO_6871726268921463822949360 | 6871726268921463822949360076717605138256080469133366313147860091002151564497392637967416434875906099853792528790690710593093015927690712666127078620942812 | 2668518326087810249848910996429697311741939254030555761289589155295378954549288045805387779932637161758854469309323064481250848566605701534984424126561082 | [
[
5.99082262,
0,
0
],
[
2.45235381,
5.88556989,
0
],
[
0,
0,
10.95211049
]
] | [
[
3.6246477,
3.48778338,
4.06315488
],
[
4.81852882,
2.39778668,
6.88895574
],
[
6.16578964,
2.39778868,
1.41285665
],
[
2.27738693,
3.48778161,
9.53925403
],
[
2.39847092,
0.54499841,
1.41290055
],
[
6.04470564,
5.34057182,
... | [
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_3206"
] | 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_1918937687178954430745272 | 1918937687178954430745272762436950656078184183445005610552741337960760837911628797888128719832286470525899679209784149911823755277165975670595474029415404 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,968.094241 | [
[
-0.37116929,
-0.53076271,
684.40972203
],
[
0.37116929,
0.53076271,
-684.40972203
],
[
0.3344946,
0.40694165,
-421.56165085
],
[
-0.3344946,
-0.40694165,
421.56165085
],
[
-0.04989779,
-0.00099349,
-18.49908173
],
[
0.04989779,
... | [] | null | null | null | null | null | null | 684.410028 | 374.823719 | null | CO_5310046056752414151066994 | 5310046056752414151066994679263593335826704373991066871813725852086637866119003337899362364135676324892794686587251383400355584260769238615632756238245715 | 730452459022162541015726201092051714861903142774892322165279470208594602310098113154483984666144994506370156997099849980178950666073371186859953898151684 | [
[
4.54000818,
0,
0
],
[
-0.00000687,
2.72400491,
0
],
[
-2.27002966,
-1.36205215,
4.94426473
]
] | [
[
-0.0001946,
2.0431005,
1.23606585
],
[
2.2701661,
-0.68114784,
3.70819827
],
[
0.00004808,
0.68099248,
0.80538022
],
[
2.26992331,
0.68096013,
4.13888395
],
[
-0.0000187,
-0.68100154,
3.27751258
],
[
2.26999004,
2.0429541,
... | [
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_6782"
] | 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_8506314013660084331186004 | 8506314013660084331186004997591419985946338636199805903556791864426739451408807074930845920893079093153385932486514001168790163129298117681193182544294881 | 2025-04-16T19:57:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.474355 | [
[
16.21228229,
-22.60089068,
8.3525763
],
[
43.82600172,
23.9106947,
-24.41291919
],
[
-20.46430218,
11.73119532,
12.19025957
],
[
-42.66044799,
16.75933238,
-20.3614211
],
[
-7.27584108,
19.03408425,
6.036357
],
[
-19.93723369,
... | [] | null | null | null | null | null | null | 75.98954 | 35.409553 | null | CO_1328617779822198796940938 | 13286177798221987969409389477807991598836961168689685458863594810209421717016293175120261115805105391388811949174492444810455121003882928000215138006261449 | 2132984055538047159289686515739743782308320578062260082827042658376412634330618439494561669990372452587012287095753503860363904781288208420807651374260892 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.33222,
7.01443897,
2.24157398
],
[
4.37167,
2.32847102,
2.27128601
],
[
1.46786202,
6.924129,
2.55614202
],
[
1.63061302,
2.40708703,
2.15717899
],
[
3.00992199,
4.65745302,
4.56622599
],
[
3.00347598,
9.19743499,
4.5517... | [
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_451"
] | 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_8511117395026483319884622 | 8511117395026483319884622327354898675562696369673433749358863441603232621029711604090919921462119478479610187916786410157908149280994269166368114344830607 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.130853 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-110.5096243,
50.9080795,
58.02370456
],
[
110.5096243,
-50.9080795,
-58.02370456
],
[
110.50581852,
-50.95200248,
58.07964028
],
[
-110.50581852,
50.95200248,
-58.07964028
]
] | [] | null | null | null | null | null | null | 134.83652 | 89.878494 | null | CO_7182996128336247056332788 | 7182996128336247056332788737903922641733733476892716110305850711276345283910056342107990739519661401991326355518613024413689329188009593548426469821945576 | 6202178696883843420623180101511033530556183452423415758499039536524849889836136699543769121371820979625350585312750361993595176847033835876602618004344592 | [
[
2.86500346,
0,
0
],
[
1.31707473,
4.29146979,
0
],
[
-0.00000877,
-0.00005883,
4.54155055
]
] | [
[
2.09103477,
2.14570552,
2.27077527
],
[
0,
0,
0
],
[
1.6891785,
0.83633288,
0.8850813
],
[
2.49289109,
3.45507816,
3.6564692
],
[
0.40185267,
1.30934883,
3.15585758
],
[
0.91521347,
2.982062,
1.38569297
]
] | [
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_1369"
] | 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_8512753066835214476732065 | 8512753066835214476732065173825417628037366331409087958274910350712300624681834523793159943984939780807609666390927096182676561960451410256864216158705666 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.768966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-51.64431021,
-32.90547114
],
[
0,
51.64431021,
32.90547114
],
[
0,
51.61066497,
-32.90715035
],
[
0,
-51.61066497,
32.90715035
]
] | [] | null | null | null | null | null | null | 61.236466 | 40.815154 | null | CO_5318055174326909765265333 | 531805517432690976526533391854072109746981930808370141173785314858643946393464109895699907029156637427772982509427216734892116997770380974847978996133387 | 9391332507974245956173654128948895150476420897041980000133719271602445177842591494732785426543423553164750451191626495193074404450848398748022709419980112 | [
[
3.6640137,
0,
0
],
[
0,
3.09128625,
0
],
[
0,
-0.00006983,
4.85288236
]
] | [
[
1.83200675,
1.54560816,
2.42644133
],
[
0,
0,
0
],
[
1.83200675,
0.60243254,
0.94575534
],
[
1.83200675,
2.48878383,
3.90712727
],
[
0,
0.94314779,
3.3721976
],
[
0,
2.14806853,
1.48068506
]
] | [
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_1875"
] | 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_8513713613205044789495157 | 8513713613205044789495157513630677294320071059634310936467160581100661904999421033936581859834637791956875696313712746782748021664095913710875707700845991 | 2025-04-16T15:44:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.615715 | [
[
7.94710406,
-14.69885004,
14.69093016
],
[
-7.94710406,
14.69885004,
-14.69093016
],
[
7.96273374,
14.69908079,
-14.69006266
],
[
-7.96273374,
-14.69908079,
14.69006266
],
[
7.94710406,
-14.69885004,
-14.69093016
],
[
-7.94710406,... | [] | null | null | null | null | null | null | 42.050482 | 27.243164 | null | CO_3442892215742584759648041 | 344289221574258475964804134129331023441423101424115057364787252312619650876635805436941066712447729620587463275065554782698748061741907869623460831904941 | 1383141531741249224275379550934612741377268614462644069561067725561136221514041814595630797336756782973828758999422868541314807120624797085498437930975955 | [
[
6.43346012,
0,
0
],
[
0.00002992,
5.60221145,
0
],
[
0,
0,
10.57344286
]
] | [
[
2.33183758,
3.31986521,
3.92267202
],
[
4.10165252,
2.28234601,
6.65077126
],
[
5.54845617,
2.28234782,
1.36400737
],
[
0.88503393,
3.31986357,
9.20943603
],
[
2.33182286,
0.5187596,
1.36404977
],
[
4.10166724,
5.0834518,
... | [
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_4536"
] | 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_1917981807944954228631818 | 1917981807944954228631818850762075341820845139249667380269742106956006483982906465903320013221546921218662696974434093056845382466698932932854538232153103 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,874.781282 | [
[
-24.29962758,
18.65524706,
-3.69452444
],
[
24.29962758,
-18.65524706,
3.69452444
],
[
-24.26425414,
-18.65802452,
3.725854
],
[
24.26425414,
18.65802452,
-3.725854
],
[
-24.29962758,
18.65524706,
3.69452444
],
[
24.29962758,
... | [] | null | null | null | null | null | null | 258.329036 | 152.906745 | null | CO_2405522687278689973814187 | 2405522687278689973814187020062007569270851064221243984450412773530500974780819504581781536268138944849457760198695898959773149630795130768851862352842645 | 1263245250321698620113965538869739102595174383631777000108013605478328912069756807974354838886179062242281831376345522673435550508703318759578868658753398 | [
[
7.37544732,
0,
0
],
[
0.00002293,
2.61656877,
0
],
[
0,
0,
11.73371461
]
] | [
[
2.67325833,
1.55057614,
4.35312453
],
[
4.70221162,
1.06599238,
7.38059043
],
[
6.36085618,
1.06599322,
1.51368607
],
[
1.01461382,
1.5505754,
10.22002899
],
[
2.67324717,
0.24229181,
1.51373312
],
[
4.70222283,
2.37427681,
... | [
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_4166"
] | 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_1921452916497322933711059 | 1921452916497322933711059753988192320661961980239413110791179348745607709199800618730824083826537637187079127989644217586726384677399731017078224860556846 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.969139 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-17.40398807,
31.45776934
],
[
0,
17.40398807,
-31.45776934
],
[
0,
17.43072108,
31.40265949
],
[
0,
-17.43072108,
-31.40265949
]
] | [] | null | null | null | null | null | null | 35.951218 | 23.95573 | null | CO_8804767636577249307570757 | 8804767636577249307570757198809666098833229316550794076036204761850276881237944352196882016225077426997407015383649825621068441850646994047037191443902389 | 12311845062812152220694106519910416349339833801080869891459535887468169670898670318636415981636177120995629835217940488083169139624640424607386156829869160 | [
[
4.06527504,
0,
0
],
[
0,
3.06688155,
0
],
[
0,
-0.00008108,
5.37695584
]
] | [
[
2.03263747,
1.53340007,
2.68847797
],
[
0,
0,
0
],
[
2.03263747,
0.59767418,
1.04788952
],
[
2.03263747,
2.46912596,
4.32906642
],
[
0,
0.93569365,
3.7363686
],
[
0,
2.13110649,
1.64058734
]
] | [
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_1590"
] | 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_1919516973649858831818845 | 1919516973649858831818845637722315881959476008109116441640393239833093437851581956219091818194714732047193115979848787676090308670811259129572029092291054 | 2025-04-16T16:42:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.363074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
43.60287461,
43.60287461
],
[
0,
-43.60287461,
-43.60287461
],
[
0,
-43.60407817,
43.60407817
],
[
0,
43.60407817,
-43.60407817
]
] | [] | null | null | null | null | null | null | 61.665479 | 41.109752 | null | CO_4633388585532449517027390 | 4633388585532449517027390249229590295998342245536476785534142325304892921845500457656258478188662764358729924752497153205910235234417483980123793336793573 | 228747354669202744190065099871432172855551508418030965842709149060179452418370329777150788485485168144916454382951419885426280889096541069592680034368769 | [
[
2.68496547,
0,
0
],
[
0,
4.20693836,
0
],
[
0,
-0.0000546,
4.20693836
]
] | [
[
1.34248269,
2.10344183,
2.10346913
],
[
0,
0,
0
],
[
1.34248269,
0.81985967,
0.81987031
],
[
1.34248269,
3.387024,
3.38706795
],
[
0,
1.28356003,
2.9233403
],
[
0,
2.92332364,
1.28359797
]
] | [
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_1969"
] | 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_1919949273140877256339547 | 191994927314087725633954747540956335982193571267673361342423121829927140894509481659945093501156369262837842578392923063014268153338644173830689151106321 | 2025-04-16T18:16:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,876.507511 | [
[
-22.74699488,
18.08156192,
-0.51893174
],
[
22.74699488,
-18.08156192,
0.51893174
],
[
-22.70798354,
-18.09103475,
0.54378989
],
[
22.70798354,
18.09103475,
-0.54378989
],
[
-22.74699488,
18.08156192,
0.51893174
],
[
22.74699488,
... | [] | null | null | null | null | null | null | 248.309215 | 146.647296 | null | CO_1136191972293556620379562 | 11361919722935566203795625824739965900246911382287957147533791809918956386686369120419328824336701557288313068361112444157008989229844471041111591482477114 | 12597670043887840534308964078238483725545351839228598634611219316740122751641855714822706501756787395718234342486901277810866834954312779287724417051678567 | [
[
7.41426546,
0,
0
],
[
0.00002255,
2.63034019,
0
],
[
0,
0,
11.795471
]
] | [
[
2.68732811,
1.55873707,
4.37603571
],
[
4.7269601,
1.07160286,
7.41943564
],
[
6.39433437,
1.07160371,
1.52165284
],
[
1.01995389,
1.55873632,
10.27381862
],
[
2.68731689,
0.24356703,
1.52170014
],
[
4.72697137,
2.38677301,
... | [
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_4218"
] | 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_1923982783280334142689136 | 1923982783280334142689136924202166317854287409642989323782393651202965324126826632605704288795808571854924996091726698755597411828099892184863048855993410 | 2025-04-16T16:32:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -78,964.288076 | [
[
0.55160473,
2.38087219,
-2.5262561
],
[
-2.13264258,
3.56858334,
-1.68400982
],
[
-4.73194737,
-1.9112785,
3.42778238
],
[
-3.79437608,
8.13189114,
3.45086308
],
[
-5.6380419,
-3.2714282,
-3.06461677
],
[
3.43731834,
0.3675452... | [] | null | null | null | null | null | null | 12.574122 | 4.03224 | null | CO_8007304934740179723075593 | 8007304934740179723075593183514827413066771169102557391388248672437801511608069550522502100061753231300299439380734480926311813021496950990687644636961133 | 709943973565214638721112178384274971765429053871271789703830243089050483391796436937259622092626386965748715280059058044917231146931916349465920281589282 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.13277291,
8.69680426,
3.34252004
],
[
7.04468509,
3.26546993,
3.42918753
],
[
1.87740731,
8.76638319,
3.43532293
],
[
1.8594504,
3.31521492,
3.48276426
],
[
8.42681712,
7.74504489,
5.81271382
],
[
8.48407454,
2.23898238,
... | [
true,
true,
true
] | O62Ti32 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 94 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7493"
] | 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_1925775785562511966375328 | 1925775785562511966375328387339356027250128944878426641654893148568887256519269555720106181892882319379821902260879481786122410908488200533641610223370725 | 2025-04-16T17:29:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,032.390209 | [
[
-15.82122229,
19.6647756,
31.85322997
],
[
-23.6592185,
32.22354591,
10.12917559
],
[
14.4570219,
35.80326742,
-11.71616022
],
[
-20.46319685,
-34.32439689,
-7.85568986
],
[
116.48183917,
48.02313543,
-64.80343581
],
[
24.25639032... | [] | null | null | null | null | null | null | 141.681776 | 56.707159 | null | CO_1062308948553370475548872 | 10623089485533704755488724237321602816697520234134684669445755805772149547183062429495326546058765652970262782954039313301464172215151234201917268311114997 | 7411905522322500683983561248655199566534293525149905094749547127055275071707969705746002043857127558360746478193482310077628974506471602211239423824539323 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.94737244,
4.82540346,
6.15060664
],
[
3.68637202,
6.894792,
1.02008699
],
[
1.97600347,
0.68278645,
6.1611986
],
[
3.64391301,
2.977054,
1.35390698
],
[
-2.01495557,
4.33876544,
6.18809462
],
[
-0.169973,
6.714356,
1.260... | [
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_7638"
] | 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_1929656311727510094713408 | 1929656311727510094713408324164049644273672607856088308995512726064209414254244520991205345806676733877300170205989638958774142318378269971397536598978129 | 2025-04-16T17:06:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,950.735014 | [
[
3.64375207,
-31.80198195,
19.33989397
],
[
-3.64375207,
31.80198195,
-19.33989397
],
[
-4.67943974,
2.08547328,
-6.42608065
],
[
4.67943974,
-2.08547328,
6.42608065
],
[
3.64375207,
-31.80198195,
-19.33989397
],
[
-3.64375207,
... | [] | null | null | null | null | null | null | 49.701568 | 27.800433 | null | CO_6164738930806904767860694 | 616473893080690476786069437751427744370735258042753258628695314074684784978657758596990035262122505531797770755053791426897617565658756955738248319950941 | 12170148479176167828899850240706963468620780075016961347101478493207427274171874936524099594275860802622802724479090113210112276572304820433927311951988968 | [
[
5.67453019,
0,
0
],
[
0.60246651,
6.00929121,
0
],
[
0,
0,
10.16890967
]
] | [
[
2.41376543,
3.56110044,
3.77259305
],
[
3.86323146,
2.44819082,
6.39631697
],
[
5.13936152,
2.44819286,
1.31182134
],
[
1.13763538,
3.56109869,
8.85708885
],
[
2.11253229,
0.55645489,
1.31186213
],
[
4.16446461,
5.4528366,
... | [
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_3112"
] | 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_1930169180265105226142824 | 193016918026510522614282474770396307327666994284003864283986180458574092875747743931732884430965930943804862074173971238503523276632022645382505332215546 | 2025-04-16T19:00:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.501974 | [
[
-0.95769276,
-39.37473326,
61.59070665
],
[
-42.56201651,
-35.30995601,
2.23929462
],
[
13.98844946,
47.06349079,
32.90173501
],
[
-27.65650906,
23.60548662,
49.02241426
],
[
4.78294342,
-9.37902897,
-24.52031301
],
[
15.7479287,
... | [] | null | null | null | null | null | null | 82.895081 | 38.647577 | null | CO_6717470887252566668518436 | 6717470887252566668518436187230754534557713842204834624353827495414185269289381553893293795579702533785751946962162994958753392443889154835433744716999998 | 6142756622482916405754277695642030739254587386519795217476870193397557754804066206271792573327925062073820489578326345087949337154579782482778632985502972 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.84798644,
4.87117946,
6.00187265
],
[
3.92510399,
6.84677398,
1.21304698
],
[
1.92472042,
0.72357644,
6.08032762
],
[
4.04008198,
2.74236802,
1.22404302
],
[
-1.96633355,
4.62973747,
6.14201863
],
[
-0.061651,
6.73335198,
... | [
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_7646"
] | 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_1930485917123055898023599 | 1930485917123055898023599391843245672144813999282474225676353307841780531578714854898778706454818551883885018932140758079395628227272685735332158019412140 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.850602 | [
[
4.38851138,
51.45134448,
-3.41124983
],
[
-1.5966327,
-38.97968543,
-29.12065224
],
[
-3.27880249,
-4.1303469,
32.02468211
],
[
4.41397797,
-0.59337992,
8.70043387
],
[
1.23490141,
-19.87107628,
7.68040391
],
[
7.03488752,
16.... | [] | null | null | null | null | null | null | 51.750715 | 28.538008 | null | CO_1251396399527405699827016 | 12513963995274056998270160295782752231569956766724835147169590283735843966562165646114759161311921590004716035490472351320667268352267930516711932324515064 | 8323657499365243481750904598857412193406862879034405469009650979735707147296797048643925071044893245903065087610321547909793983287822118990729834011975707 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81687301,
6.513053,
1.235982
],
[
3.78758299,
2.81337799,
1.24296201
],
[
0.01680598,
6.71502699,
1.17206802
],
[
-0.00406101,
2.90967,
1.18159702
],
[
5.6831422,
2.91960122,
3.58975881
],
[
5.70464024,
-0.90522277,
3.64... | [
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_5029"
] | 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_1932102317919172667014889 | 1932102317919172667014889249063392478520176422392320324814504811317475631352845426212749662299803785516502755938529723162543320135735823519027599134066285 | 2025-04-16T20:18:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,938.442904 | [
[
10.34815377,
-69.53276626,
24.31486569
],
[
-10.34815377,
69.53276626,
-24.31486569
],
[
-32.55538169,
-22.27276273,
9.85957198
],
[
32.55538169,
22.27276273,
-9.85957198
],
[
10.34815377,
-69.53276626,
-24.31486569
],
[
-10.34815... | [] | null | null | null | null | null | null | 75.945821 | 59.648243 | null | CO_6418160481892306352143404 | 6418160481892306352143404462171652240153360838295916704061434569698265447247534876937591382251834483531618293513817180629994762038994069630099438651121174 | 9901754456486051691200529105905157749186684588424257042637069408588328396072254513251684626792513750985983909721658728649745297927322148353063169100260742 | [
[
5.88494247,
0,
0
],
[
2.12706373,
5.89111741,
0
],
[
0,
0,
10.7028489
]
] | [
[
3.39350468,
3.49107063,
3.97068062
],
[
4.61850173,
2.40004663,
6.7321684
],
[
5.94195141,
2.40004863,
1.38070115
],
[
2.07005503,
3.4910688,
9.32214798
],
[
2.32997296,
0.54551208,
1.38074406
],
[
5.68203347,
5.34560529,
... | [
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_3674"
] | 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_1931724355953650362481231 | 1931724355953650362481231077868193217969701383866876630072631577761684847619913906265487823786116766154341750484437200268294167644297733122673586303670747 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.050618 | [
[
-4.09758983,
-11.75347873,
12.10999061
],
[
6.96891896,
-12.14160724,
19.78052277
],
[
1.24354891,
-23.58222388,
31.72896128
],
[
-14.91001311,
7.32936995,
27.02763679
],
[
-15.57524524,
2.04140335,
-34.25360103
],
[
1.09526155,
... | [] | null | null | null | null | null | null | 56.605356 | 30.645502 | null | CO_4611251600489521952560436 | 4611251600489521952560436803497583113636240970063632140004962225066174824497804510416485677280679188658118521493448364713930056527208704765533967875291641 | 401919293466261591809570467704465658124979920271143566223125968235247826271844692643229862647541236159825268712148096273899432202694607714803574326472169 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46896501,
6.959792,
2.41482503
],
[
4.43642299,
2.341226,
2.168306
],
[
1.53546801,
7.27731698,
2.49802301
],
[
1.59183401,
2.401349,
2.17183398
],
[
2.99340499,
4.59250001,
4.61318999
],
[
2.973161,
0.09701502,
0.059065... | [
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_486"
] | 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_1940271397048487601622604 | 1940271397048487601622604243666950033487602351913742851378667567382046671555331930725165705890436156882156326828911585267423787565876411171986201822401983 | 2025-04-16T15:45:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.087361 | [
[
30.50689113,
-65.25587435,
28.38055942
],
[
-30.50689113,
65.25587435,
-28.38055942
],
[
-64.14510911,
-12.19847333,
21.59325796
],
[
64.14510911,
12.19847333,
-21.59325796
],
[
30.50689113,
-65.25587435,
-28.38055942
],
[
-30.506... | [] | null | null | null | null | null | null | 77.42387 | 47.127104 | null | CO_4854245996894219506797008 | 4854245996894219506797008598767360359453740937338174109696416221073655156528034094161295196026316580375601715162872966436978888404700229192231567415311771 | 618055835465916456999139780943394550909024788096721721049381697032621316409523028722113630007297677668267977541346075841265494591059454668545045231909244 | [
[
5.39066967,
0,
0
],
[
1.6833431,
5.4847969,
0
],
[
0,
0,
9.76098506
]
] | [
[
2.95140601,
3.25028559,
3.62125584
],
[
4.12260666,
2.23451143,
6.13972928
],
[
5.33490045,
2.23451332,
1.25919772
],
[
1.73911231,
3.25028391,
8.50178751
],
[
2.10973459,
0.50788723,
1.25923685
],
[
4.96427811,
4.97690996,
... | [
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_3564"
] | 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_1936618499241546876079701 | 1936618499241546876079701953625559311916290689370391808468211731677974818720371781183243055294719683905596698628984279598104842383190231749286844909974483 | 2025-04-16T18:27:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.761076 | [
[
24.75623627,
-5.65046744,
1.49992235
],
[
-9.91274411,
13.91625438,
59.82968833
],
[
-25.69861392,
-12.74328446,
-23.93751152
],
[
8.11931159,
7.6538739,
-11.5715532
],
[
-48.05976113,
25.744307,
18.69820431
],
[
-31.3202147,
... | [] | null | null | null | null | null | null | 68.298139 | 38.467643 | null | CO_8483007773790119791978395 | 848300777379011979197839523135581552781702494715315346199353681528676205786006497938140315871949009372638907314788218255186558149105562921535064970374529 | 9418395456891210749831466229441260775805842281878588630091114169498914730836473023197437681476632299337079375005113080660472635120241134877987752590471544 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.831296,
6.55837698,
1.225714
],
[
3.84755698,
2.70495,
1.16923899
],
[
0.01647202,
6.72061399,
1.172035
],
[
-0.03184499,
2.895284,
1.23579202
],
[
5.6839102,
2.87010024,
3.6219358
],
[
5.74879125,
-0.78401578,
3.6681798... | [
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_4881"
] | 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_1941384149743798972040407 | 1941384149743798972040407980486185538278576629141196160174803189165210613183830629749075397851849029099934104875196353782970348838590748109789583393449540 | 2025-04-16T16:02:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.174303 | [
[
-26.01540778,
-31.0658979,
4.86961413
],
[
-88.75732586,
119.35735912,
-2.75619041
],
[
18.61352085,
-8.63167396,
26.70549098
],
[
35.87213916,
74.9808931,
13.77457177
],
[
20.59998903,
67.44814661,
-29.70759531
],
[
-106.68119726... | [] | null | null | null | null | null | null | 171.335751 | 70.407485 | null | CO_8889189989402927019101278 | 8889189989402927019101278232818917204052905079872648992172690925892619151887240331121291514825224029261267702245631689364837777126081662877408230471298020 | 1013307391204325910693229265467874316375631996472215687271230874770611261401865564376549392541101393755275854043620848786366093025986095585758316624590906 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.454413,
7.02155498,
2.19947999
],
[
4.463328,
2.13199201,
2.48017699
],
[
1.44814699,
6.982265,
2.45565899
],
[
1.46485899,
2.33276202,
2.08432198
],
[
2.90323102,
4.47868001,
0.07395998
],
[
3.16521398,
0.08620901,
4.59... | [
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_220"
] | 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_1935892000207334559513771 | 1935892000207334559513771189943938686467525205362608559146465165852232842807529816624017576276067374787063739592063778746108281332031500754220730508778087 | 2025-04-16T15:44:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.956255 | [
[
1.4156027,
-33.0879496,
20.34467195
],
[
36.15620426,
-6.83740197,
-13.89885461
],
[
-7.29100898,
-22.88988105,
44.11404757
],
[
-56.31521456,
23.37442576,
-12.13966925
],
[
-15.46152695,
30.78195879,
-4.08206519
],
[
9.91749468,
... | [] | null | null | null | null | null | null | 103.141862 | 45.176203 | null | CO_4449880867107738962561709 | 4449880867107738962561709122856853912523278131725286051865338230322042982610031283966923367760073201425469431501987641000435150040593198176071137267002903 | 131035567665888046647465023181147272080033575109664646054564492882038694219064092726401533752179644096084331727906243678679357966571749617075719522360594 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.37327399,
7.03375701,
2.30895999
],
[
4.39740199,
2.26240499,
2.33829599
],
[
1.399569,
7.18036599,
2.40441098
],
[
1.73891402,
2.42825602,
2.17913202
],
[
3.062396,
4.64310401,
4.527588
],
[
3.030247,
0.013091,
0.086179... | [
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_610"
] | 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_1935687211560929094263404 | 1935687211560929094263404100124667357620234115685327654314532730074111364930779914830589095662543213256819567399389978788379776224520355576818643372785522 | 2025-04-16T16:31:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.228565 | [
[
11.66504499,
34.1685747,
-21.06672118
],
[
2.28246194,
-18.54355765,
9.49830246
],
[
-3.86373055,
-18.63729435,
-7.64603783
],
[
-27.82003425,
2.39234642,
-46.73449534
],
[
19.15009047,
-16.78056624,
3.73238854
],
[
-21.04806206,
... | [] | null | null | null | null | null | null | 85.010753 | 42.589661 | null | CO_3857333202559996896455794 | 3857333202559996896455794307484122365473072276177105046050201456597398831921662498653978581307439905071215356019571374928124158489289989187425801977340242 | 12260001060592138669107226361454534191858527160834177683871434349107441671392249401774266149844537546437929862395498086675693748939047478552550276841480465 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.87306844,
4.81778145,
6.34092164
],
[
3.86464999,
6.96436701,
1.29779302
],
[
1.86919444,
0.83125343,
6.0262756
],
[
3.72814501,
2.84920901,
1.25875498
],
[
-1.90260955,
4.62296247,
5.98628261
],
[
0.09267201,
6.52073401,
... | [
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_7712"
] | 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_1933988586398511151182537 | 1933988586398511151182537072283801191526330334352141854904118595488866743870843226762441197570550465174058328234904072953607954175981112762598503132522776 | 2025-04-16T20:19:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.153184 | [
[
-24.56965106,
36.26086252,
-24.9828614
],
[
0.76634311,
-10.44892896,
10.27303402
],
[
-8.77248908,
12.48037648,
-15.36225601
],
[
-15.06568156,
-3.77005672,
25.53282202
],
[
-28.92128476,
8.7990893,
-1.13251693
],
[
-29.03263838,... | [] | null | null | null | null | null | null | 76.295462 | 37.455914 | null | CO_8546661250072755785100367 | 8546661250072755785100367895494414534620395399184445725130163907100954963636244616027870477362710726587479280757322382744242031777995547502721392860312349 | 11701084102881081680704697524033306526301799951680397651369719599403719788748506971495458084039885096925286462013456271687363998247654655467769110966411902 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.586007,
6.91767701,
2.353354
],
[
4.44204798,
2.34960901,
2.35500302
],
[
1.54208701,
7.13471699,
2.30505599
],
[
1.452578,
2.30082601,
2.27759598
],
[
2.94386601,
4.42872399,
0.02977601
],
[
3.03907902,
0.04803898,
0.00... | [
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_1038"
] | 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_1944310921817684008297548 | 1944310921817684008297548107533492591822261328434353362461214125199975820018294462694358590416146519038392896856267766818345665669965065061279276713051046 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.464021 | [
[
10.51381288,
31.80986672,
2.70092653
],
[
16.87296658,
-1.28991358,
15.23347459
],
[
20.23996471,
4.92957251,
-8.49034809
],
[
3.48762892,
-25.23989253,
1.38765225
],
[
-12.91619187,
-9.0085454,
1.67068169
],
[
-37.81747598,
-... | [] | null | null | null | null | null | null | 74.080306 | 40.401094 | null | CO_8458592624150612386993072 | 8458592624150612386993072411589027770587230840741925344230303874708709019763526525745107306084779305590131355100893683163443856169481438925180259322988541 | 2411922809493275860586703070483330050660424637096639200131173246815658842153522429060356805556216856540665914611138892028644974614756587871754509748781107 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.50584602,
6.86677799,
2.29153202
],
[
4.43392802,
2.30697002,
2.348867
],
[
1.46859599,
7.05415902,
2.358698
],
[
1.42234299,
2.419025,
2.30766801
],
[
2.96516598,
4.63631498,
0.08337002
],
[
3.02820099,
0.029414,
4.6070... | [
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_1013"
] | 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_1944183064532576709889185 | 1944183064532576709889185959883998910282091557726357355262067253495226593182539443630547661395428025041065845153850343872671257271691116127139663552188332 | 2025-04-16T20:18:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.887468 | [
[
0.00119648,
-0.00119648,
0
],
[
-0.00119648,
0.00119648,
0
],
[
-0.01552491,
-0.0389765,
-24.8029506
],
[
0.01552491,
0.0389765,
24.8029506
],
[
-0.0389765,
-0.01552491,
-24.8029506
],
[
0.0389765,
0.01552491,
24.8029506
... | [] | null | null | null | null | null | null | 24.802986 | 16.535888 | null | CO_6977987770376824295870482 | 6977987770376824295870482812286266852754123583613664953343153310273507266110552805182569553033652177053692237439898932349517262653687944419626730645258565 | 5711432605191374257314953146303802797033059163328267913646342672306687200524795988652195437921550484107919260259047886442888729344788933264014813226508389 | [
[
4.06172758,
0,
0
],
[
0.60584231,
4.01629009,
0
],
[
-2.33382155,
-2.00817654,
5.19839207
]
] | [
[
0.45423403,
3.01237108,
1.29959774
],
[
1.87951474,
-1.00425717,
3.89879377
],
[
0.1515033,
1.00406651,
0.84677545
],
[
2.18224529,
1.00404724,
4.35161605
],
[
-0.15147845,
-1.00404513,
3.44597149
],
[
2.48522698,
3.01215889,
... | [
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_6541"
] | 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_1945648448957200258776879 | 1945648448957200258776879800924435259689700690564801093536837300520884637286822302727725416464852794545253463141309028827439965973939974022958040985464441 | 2025-04-16T16:57:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.274847 | [
[
-16.70040231,
8.044283,
-37.06275377
],
[
17.18681509,
-15.89683158,
18.74679405
],
[
1.32019359,
89.75002797,
36.27159469
],
[
-5.93836662,
-45.74101635,
-23.49758232
],
[
74.1646171,
71.10965547,
-20.09014535
],
[
-31.11245169,
... | [] | null | null | null | null | null | null | 146.375513 | 62.856761 | null | CO_1078892462939768459509712 | 10788924629397684595097123047153301073833390213304029496867781711889247176961917742149624192885778753023779519385253043861421345233820737069760491678394618 | 3879925505369975237470757721709618553608113025863060356224271532027024311859671004365410155234580735020797851878465800742024508503959824425794383388687327 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.532239,
7.036646,
2.595548
],
[
4.47111098,
2.46881502,
2.13691701
],
[
1.520341,
6.39182998,
2.23166699
],
[
1.48033002,
2.49541401,
2.38984902
],
[
3.06845402,
4.57044199,
0.053446
],
[
2.81559699,
0.31872399,
4.404675... | [
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_251"
] | 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_1949460391742649825783749 | 1949460391742649825783749229707487896611027583884101766733449017240964272785505922075651120249863040534640507573628575866082413967747767847066323794705874 | 2025-04-16T16:05:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -79,406.204929 | [
[
-1.11496314,
0.4632831,
1.26267688
],
[
0.90718625,
0.33634851,
1.03496031
],
[
-2.84614934,
3.50083787,
2.22739372
],
[
-1.13238414,
-3.55626284,
2.89324164
],
[
-0.41991985,
0.14545384,
-0.7482157
],
[
2.52496873,
-2.2911932... | [] | null | null | null | null | null | null | 8.407326 | 2.519426 | null | CO_1089024268516399411782607 | 10890242685163994117826075445098039882829893144947494240565150051592962006630055617239889958552519286508755251160426579885933709900455762693871221825034045 | 899125017278207682340158676242802273712229317426616504585392039478186573125229774840188604320045402541846030595295638261777090580852495255060307399935470 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.03772425,
8.80875448,
3.45927827
],
[
7.0851654,
3.24768647,
3.42296243
],
[
1.88022203,
8.77704778,
3.43959125
],
[
1.80901588,
3.20120917,
3.45150216
],
[
8.48496318,
7.74895272,
5.81840125
],
[
8.47742633,
2.2456004,
... | [
true,
true,
true
] | O63Ti32 | O63Ti32 | A63B32 | [
"O",
"Ti"
] | [
0.6631578947368421,
0.3368421052631579
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 95 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7530"
] | 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_1948785807451533903444963 | 1948785807451533903444963579493185385045701447119525016007473272706404307073128904292202751574712540247971862043828120654342199869840081180125788764001474 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.744836 | [
[
-71.46390744,
36.78441176,
-11.26106992
],
[
22.48883746,
-31.92859462,
25.4993863
],
[
67.09982726,
-39.298872,
11.28805491
],
[
-18.38759532,
36.24926938,
-19.58011989
],
[
-19.35238236,
-47.7168642,
-41.86688914
],
[
-32.537394... | [] | null | null | null | null | null | null | 85.584269 | 53.37298 | null | CO_2050798909683108391418017 | 2050798909683108391418017255408133133529154624509331045248519848008440321364809476170332230237815096545539422714801005326695185468258004225403595393654542 | 10607241583989940993710228206066067311295076489707936887955827081952323662850645787622542810877555875977489604148347660430935337113838155223416395155977398 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70394298,
6.595212,
1.34512899
],
[
3.70320198,
3.01632303,
1.236848
],
[
-0.12259698,
6.62014001,
1.12368201
],
[
0.096564,
2.72521198,
1.14219703
],
[
5.79940525,
2.91476724,
3.59706082
],
[
5.82743323,
-1.04494975,
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_4668"
] | 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_8524959077537623141301982 | 8524959077537623141301982728545085294642935019477269573578975237878672424457020854563356162654053350946244275604016279939801585579039526066766435250349492 | 2025-04-16T18:41:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.711625 | [
[
8.39446333,
-4.16849073,
31.82394344
],
[
51.64520574,
-37.7002945,
7.10896453
],
[
4.3726017,
-41.06676772,
-48.72143211
],
[
-15.68463991,
-27.36973643,
16.57232049
],
[
10.38310734,
16.683765,
-26.7194975
],
[
40.242663,
29... | [] | null | null | null | null | null | null | 77.808156 | 38.367239 | null | CO_1122748256993833714118119 | 11227482569938337141181195161006405432704568986896163595311675409440585597648378327348474599534768933514772537116892501248697772020436653789283437865722829 | 4192233671141498286329290383713378191654380497742442520649497121828276275103136305499677567250444020977722182640245733892405293607585592785132228031789036 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.81568001,
3.33294501,
3.12660002
],
[
3.36969399,
2.449238,
6.05444699
],
[
4.42856301,
2.24902898,
1.30255498
],
[
0.91442501,
3.12411802,
7.88283001
],
[
1.76085302,
0.50619201,
1.23300601
],
[
3.27936,
4.999244,
8.134... | [
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_2361"
] | 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_8528364418352859040460909 | 8528364418352859040460909532523964971496151711458080754324638930724217979276421722049378312681234114674581173637016056076127396768375058333809692606955955 | 2025-04-16T18:14:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,977.659199 | [
[
-0.18051925,
-0.35594534,
415.77889689
],
[
0.18051925,
0.35594534,
-415.77889689
],
[
0.16402207,
0.34943882,
-150.27804128
],
[
-0.16402207,
-0.34943882,
150.27804128
],
[
-0.00447056,
-0.00727605,
54.7085912
],
[
0.00447056,
... | [] | null | null | null | null | null | null | 415.779088 | 206.922072 | null | CO_5637820557684853994532114 | 5637820557684853994532114243228430266618860527920217731552831352912571757039846888382374820855809480368014381350920690197123683876682070323261057622678824 | 3554542469685895493970370167113058566147250883620995519754301613777217203438396904957830788836961756586779513777585646065440540646662514258417758450250877 | [
[
3.97999451,
0,
0
],
[
-0.00000683,
2.94173524,
0
],
[
-1.99002161,
-1.4709061,
4.51849984
]
] | [
[
-0.00017188,
2.20640975,
1.12962469
],
[
1.99013775,
-0.73558061,
3.38887447
],
[
0.00004151,
0.73542685,
0.73602658
],
[
1.98992422,
0.73540225,
3.78247259
],
[
-0.00001781,
-0.73542402,
2.99527635
],
[
1.9899835,
2.20625301,... | [
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_6830"
] | 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_8525495705442507814184919 | 8525495705442507814184919658031452443160821831278769548941299655282286603827114019161693264964502467685237726522605008205137652568197689257990150027836080 | 2025-04-16T17:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.937817 | [
[
16.36432646,
41.39854091,
55.24662288
],
[
16.82395044,
-28.12730604,
-29.62213523
],
[
-36.18152392,
34.6091967,
44.22379899
],
[
-11.96877685,
3.60465639,
38.59068942
],
[
42.30743413,
-38.01969087,
-37.25830839
],
[
1.49575955,... | [] | null | null | null | null | null | null | 90.569362 | 55.921549 | null | CO_3728237043187338210031538 | 3728237043187338210031538774756403217169717217556267531735484723555654566440150644372844328274107357551448456273997639097669013669064687588032991627717889 | 1666501250788780386016487597925849948185371372647687157137748393611333549968938436715812437436019295998263859771568215517115069653505078286974167715185728 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80095901,
6.67712901,
1.20042298
],
[
3.63990301,
2.85734601,
1.20679999
],
[
0.20151498,
6.711067,
1.20629701
],
[
-0.11200698,
2.760479,
1.196017
],
[
5.70445921,
2.85209922,
3.73693983
],
[
5.74765923,
-1.03638475,
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_5208"
] | 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_8529033989023517750071563 | 8529033989023517750071563309313774152647602627264406576965078568887944539048571026840160969198191663199401645213421060014566886235561201955097831916363559 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,980.792904 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-204.05870898,
90.32819781,
111.15784142
],
[
204.05870898,
-90.32819781,
-111.15784142
],
[
204.07654958,
-90.37996367,
111.21412681
],
[
-204.07654958,
90.37996367,
-111.21412681
]
] | [] | null | null | null | null | null | null | 249.367917 | 166.225792 | null | CO_1253681708006667087644888 | 12536817080066670876448889368275240862760118195179250945734059563837259353937757176071501518710022594852483260173435378744892295412969671230624659582159570 | 11550182487020258040400654838606618127578259060730120023647767801593858548849558185577893930086747865183064062395494279709290254724494268096500804687452452 | [
[
2.71500328,
0,
0
],
[
1.24811794,
4.06678551,
0
],
[
-0.00000831,
-0.00005575,
4.30377303
]
] | [
[
1.98155651,
2.03336492,
2.15188652
],
[
0,
0,
0
],
[
1.60073983,
0.79254582,
0.83874196
],
[
2.36237323,
3.27418401,
3.46503102
],
[
0.38081327,
1.24079653,
2.99062943
],
[
0.86729654,
2.8259331,
1.3131436
]
] | [
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_1389"
] | 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_8516357501727519823285444 | 851635750172751982328544400924200366056542568303173505637756255145797562661699436555003197174917152820119290297378469181503093089400826356832618884131628 | 2025-04-16T17:06:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.93245 | [
[
14.57261506,
-34.74847246,
2.72346164
],
[
-26.99341792,
25.15564282,
18.10042404
],
[
-17.33007188,
-2.35546873,
-24.19280765
],
[
19.90900351,
10.90887459,
-6.0449207
],
[
-12.45376239,
2.47458821,
6.47294219
],
[
-5.99546346,
... | [] | null | null | null | null | null | null | 53.566423 | 21.507235 | null | CO_8371887089555676474613232 | 837188708955567647461323290684129233431847215547225760257470447100782308905619470237951904838114452934944903212533057065793240368766058934950404040585681 | 765015756603350512233115039001099231612870838315810610440222043440952979000640807201486436755315851282294988841967287264482915551753439035368481036144634 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81933299,
6.73711797,
1.15612899
],
[
3.833448,
2.80214901,
1.162525
],
[
-0.02573601,
6.62609701,
1.24355802
],
[
-0.06181102,
2.818489,
1.28912198
],
[
5.68925521,
2.82719523,
3.68266482
],
[
5.68866221,
-0.94078179,
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_5030"
] | 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_8519897929276786613855737 | 85198979292767866138557378549019996047434388978543152260824906506759332717490625918586762939768130828123609863740465089927546802074703641114267757441978 | 2025-04-16T18:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.31537 | [
[
-0.90952289,
15.44284661,
-16.55114242
],
[
0.90952289,
-15.44284661,
16.55114242
],
[
-0.80817408,
-15.42788171,
16.44334315
],
[
0.80817408,
15.42788171,
-16.44334315
],
[
-0.91342691,
15.33887435,
16.42723047
],
[
0.91342691,
... | [] | null | null | null | null | null | null | 41.792394 | 26.488671 | null | CO_1134193658973633574737641 | 11341936589736335747376412348557918875616635967614259726269347917850932606668375911612660469243392114553265426425029643356397246869859806549430694371142062 | 12814910058904266942620782392175396636293567024276085868262807204501528974512447881849407295916582963634475819685443961911474154315095676257327588125136380 | [
[
4.89108612,
0,
0
],
[
0.00002681,
5.20559471,
0
],
[
0,
0,
8.75396866
]
] | [
[
1.77279936,
3.08483061,
3.24766
],
[
3.11831357,
2.12076415,
5.50630891
],
[
4.21825679,
2.12076594,
1.12928948
],
[
0.67285614,
3.08482902,
7.62467954
],
[
1.77278605,
0.48203336,
1.12932458
],
[
3.11832687,
4.72356156,
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_4633"
] | 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_8518698802157258150705810 | 8518698802157258150705810122358049921278251258144917698864571494003819448293813033639662527245924248809570422461711333937507782364902251176078886979404731 | 2025-04-16T18:14:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.388303 | [
[
0.00412797,
0.53256057,
-0.93571711
],
[
0.16984286,
-0.46928593,
0.30007274
],
[
-0.0042047,
-1.28731788,
-0.0471274
],
[
-0.03515657,
0.16778595,
-0.02681682
],
[
-0.00467356,
1.56228758,
0.14502689
],
[
-0.1743975,
-0.47048... | [] | null | null | null | null | null | null | 1.569012 | 0.847412 | null | CO_5410852210427684629917964 | 541085221042768462991796449538857776296572123176166023959510131949828419411691983756790680542057768657381530753430078303581901865318095553303873337985091 | 5523583207609134582450153321879073033886242670996866005001866299090363744854849666809580959501016870418512444648823491481762525244835766824601482939012223 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90150435,
4.70880711,
6.07842467
],
[
3.83607685,
6.6633709,
1.18623404
],
[
1.90155088,
0.98445705,
5.93123405
],
[
3.79589954,
2.84589369,
1.24499634
],
[
-1.9016348,
4.77396773,
6.06549376
],
[
-0.03300921,
6.66333972,
... | [
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_7799"
] | 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_8521778477482157590936952 | 8521778477482157590936952041061229606882147860951125282204937164619645587759590555414474250158619974112984538967746704146592589620178275202404593493219597 | 2025-04-16T18:07:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.209819 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
15.00076254,
-16.10658864,
-19.08272269
],
[
-15.00076254,
16.10658864,
19.08272269
],
[
-14.99761418,
16.13012431,
-19.08761312
],
[
14.99761418,
-16.13012431,
19.08761312
]
] | [] | null | null | null | null | null | null | 29.145262 | 19.425308 | null | CO_4522914133771499043012603 | 4522914133771499043012603205576768251534432204057280463142312258534644684964834396139704474495823291872072872359782070455048331365685323925003740036312933 | 2592401270266670796914668639326598294859277828107050367828568307919830107196462540402137133609738099241467385388045813511352500295966147697522907126456493 | [
[
3.27265966,
0,
0
],
[
0.76486322,
5.07040227,
0
],
[
-0.0000048,
-0.00006656,
5.1423312
]
] | [
[
2.01875874,
2.53516776,
2.57116554
],
[
0,
0,
0
],
[
1.78538932,
0.98813369,
1.00216458
],
[
2.25212816,
4.08220183,
4.14016645
],
[
0.23336733,
1.5470071,
3.57333122
],
[
0.53149062,
3.52332852,
1.56899981
]
] | [
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_1452"
] | 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_8520278978746462766288461 | 8520278978746462766288461172226381769434292007591706160278871133416159616426961013200107538314729387461337305444076976537799272248118468716460068337382051 | 2025-04-16T18:49:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.110451 | [
[
101.20153814,
10.11603657,
-28.35921344
],
[
-74.88269265,
-89.51438471,
0.99843936
],
[
-96.49861878,
40.1312536,
8.06689512
],
[
49.16592302,
-100.5767658,
-42.54563118
],
[
11.34222026,
22.09551756,
53.06965186
],
[
-24.0398608... | [] | null | null | null | null | null | null | 119.762701 | 58.429885 | null | CO_1293404537855420140406871 | 12934045378554201404068715517661758446953276620414121041650196698623305521981767484245695372459198127658829429230830929256684416788753627447311087121931254 | 7110526888146804000340187541895259867918850346769692586961641565101774168237863614164024602142974616760820776751378118228118177205138098090151857257981681 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42262099,
7.01591601,
2.32223298
],
[
4.508121,
2.59257302,
2.42755502
],
[
1.56910903,
6.75458299,
2.20986399
],
[
1.49957498,
2.46103702,
2.458795
],
[
2.95425202,
4.71247301,
4.62283001
],
[
2.995313,
9.044682,
0.0123... | [
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_271"
] | 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_8526902784280170499349024 | 8526902784280170499349024598134639267059918999604622361334874591866751420222172146376751431008651814844633813812997830839397052151444711983461350538752227 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,949.496948 | [
[
-12.68702002,
39.58307697,
-58.3180542
],
[
12.68702002,
-39.58307697,
58.3180542
],
[
-12.60126606,
-39.56445975,
58.19719946
],
[
12.60126606,
39.56445975,
-58.19719946
],
[
-12.70347556,
39.53986773,
58.15883168
],
[
12.7034755... | [] | null | null | null | null | null | null | 71.615473 | 50.193585 | null | CO_5637645806912239357718668 | 5637645806912239357718668084664686836167273500875529056233618963760045923118483480948503519666357434715779248776712857541313384822880391651355247557444814 | 6507052605385605104470448942834600003476019109411613159001384441583034248400227750820334091581482901075518264981427561944502973711575365258685395621417704 | [
[
5.02694977,
0,
0
],
[
0.00002502,
4.84065223,
0
],
[
0,
0,
8.59017483
]
] | [
[
1.82204236,
2.86856598,
3.18689367
],
[
3.20493242,
1.97208615,
5.40328146
],
[
4.33542964,
1.97208781,
1.10815958
],
[
0.6915452,
2.86856456,
7.4820157
],
[
1.8220299,
0.44823997,
1.10819404
],
[
3.20494493,
4.39241231,
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_3792"
] | 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_8523818631693289337125508 | 8523818631693289337125508444775783724661389228340063026284392540079108502155295748712458158792334188818292110911904659744737415798157691719020271315745956 | 2025-04-16T17:35:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.821702 | [
[
17.44993314,
-53.35227558,
-1.77852313
],
[
-0.39347365,
52.24924109,
12.57574341
],
[
0.40743826,
2.33627763,
9.73562493
],
[
-13.3760466,
-15.17253659,
17.05531906
],
[
13.68982518,
-41.79798229,
-35.97596475
],
[
1.59049681,
... | [] | null | null | null | null | null | null | 89.50496 | 42.241436 | null | CO_8563856354489054404475850 | 8563856354489054404475850246237045947534778755674154553982829438416212342899560225320041852932281484810129328799708309737657914647186779255103389756033291 | 3503817582684684069567281505666988404971480558318891021475481853026637810319873160564853833691992175495846394439326824402156908847041501585895656770724900 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73208701,
6.57678902,
1.268901
],
[
3.71375298,
2.73369099,
1.20933702
],
[
0.08599898,
6.74809602,
1.24511602
],
[
-0.00412901,
2.97302998,
1.06501901
],
[
5.70853223,
3.14153425,
3.61343182
],
[
5.7226002,
-0.88334876,
... | [
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_5072"
] | 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_8523947021895966784468912 | 8523947021895966784468912186448520214575837082863605195555623711218655430090757842623922151118789939107491231624096126691357375890130821578275046921906853 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,919.06781 | [
[
-2.59479913,
-36.68400039,
19.16468475
],
[
2.59479913,
36.68400039,
-19.16468475
],
[
4.18965466,
10.10286925,
-13.80943446
],
[
-4.18965466,
-10.10286925,
13.80943446
],
[
-2.59479913,
-36.68400039,
-19.16468475
],
[
2.59479913,... | [] | null | null | null | null | null | null | 63.174771 | 37.102756 | null | CO_3172144106906332725744884 | 3172144106906332725744884119952291992073098456324953445573691106982562056476952180139647306227328169599500293436888001262033721912774310595498424004079312 | 1431518595544742404556163074116880470545362862066412728331264027968737293855835442990058232145653494721081789484539032971949423331803210733657944869978222 | [
[
6.37412981,
0,
0
],
[
0.67674321,
6.75016273,
0
],
[
0,
0,
11.42261086
]
] | [
[
2.71135294,
4.00014022,
4.23770726
],
[
4.33952027,
2.75002256,
7.18490399
],
[
5.77298143,
2.75002486,
1.47355274
],
[
1.2778918,
4.00013825,
9.94905871
],
[
2.37298147,
0.62505891,
1.47359856
],
[
4.67789175,
6.12510413,
... | [
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_3117"
] | 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_8522972027625390899301064 | 8522972027625390899301064249115557795515060158569442952441053287412574727294310832970287065709125307488239035765676733157261195028403230199769403919221981 | 2025-04-16T15:42:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.786745 | [
[
7.84355141,
56.96614629,
31.54022121
],
[
16.81036352,
-9.54329594,
-39.72068086
],
[
27.87315741,
-39.33023666,
-27.75650056
],
[
5.56166308,
-7.42099396,
0.15988703
],
[
-36.82716629,
-62.6806862,
-65.29831432
],
[
21.08071382,
... | [] | null | null | null | null | null | null | 100.661465 | 47.307478 | null | CO_3413700255015556199428937 | 3413700255015556199428937256740404277126935709250723929676169571779953165469709763244481603251310801393419491195973867063529420112833596643991283513206750 | 9962615538698818842670337317480265559675917583976032253863054051397808910363223357495232667978573650145943925915049484344551531387515269354148398289035617 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.09999298,
3.40747799,
3.24474
],
[
3.48105897,
2.13166699,
5.794375
],
[
4.53045001,
2.38051301,
1.30120701
],
[
0.46338702,
2.92160501,
8.002042
],
[
1.96605203,
0.61475299,
1.49857102
],
[
2.91144798,
5.10225899,
8.008... | [
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_2480"
] | 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_8535394744587488501582346 | 8535394744587488501582346952847792041857745969182614421561519056909981145413718673122403069845087263327637535270172420226464069716275286054660295855359969 | 2025-04-16T21:35:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.211946 | [
[
-0.14656624,
-0.29651839,
355.02884111
],
[
0.14656624,
0.29651839,
-355.02884111
],
[
0.13067751,
0.29148102,
-126.97974237
],
[
-0.13067751,
-0.29148102,
126.97974237
],
[
-0.02342383,
-0.01053652,
25.43916913
],
[
0.02342383,
... | [] | null | null | null | null | null | null | 355.028995 | 169.14944 | null | CO_3493265628703810014073544 | 3493265628703810014073544773723319919457141728804945502073326534993738428663496406391893280936659438064304030264433710667743035076683936195335856916258655 | 7151146137610955300505547336864094447492307609171050082718412448362380181777094055133725814969719475286043321472122169333288144391316999517423524911463420 | [
[
4.08933502,
0,
0
],
[
-0.00000701,
3.02255214,
0
],
[
-2.04469254,
-1.51131561,
4.64263445
]
] | [
[
-0.0001766,
2.2670254,
1.16065834
],
[
2.04481187,
-0.75578887,
3.48197542
],
[
0.00004265,
0.75563088,
0.75624709
],
[
2.04459247,
0.7556056,
3.88638667
],
[
-0.0000183,
-0.75562797,
3.07756416
],
[
2.04465337,
2.26686436,
... | [
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_6812"
] | 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_8536123567070054723835179 | 8536123567070054723835179051293041256903123484593871272263498789516645913272138524852028396722162094663976711573850842695869766375122836324383253058274224 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.28476 | [
[
9.13358363,
-37.01707483,
87.86055014
],
[
9.20216884,
14.43901314,
-91.29538462
],
[
-0.51622421,
-7.94348685,
2.31318986
],
[
-0.54299913,
26.21984067,
-8.3903985
],
[
-15.1085482,
17.86496936,
-24.89905224
],
[
7.72625782,
... | [] | null | null | null | null | null | null | 108.450887 | 38.953617 | null | CO_7387688044996288418802496 | 7387688044996288418802496796432599314306809668825763881395505158276035650194363694074928058055029655944334008959511176045243023090660867520143925749005736 | 12473351649950831318948403066681597432640727685084415844282191554365745318592713118117294278256193354622023345271142228737688206177217128768162575179542538 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.91209701,
3.23947702,
3.37601602
],
[
3.27694801,
2.25500402,
5.99776999
],
[
4.419878,
2.07437403,
1.41450698
],
[
0.86676402,
3.37390201,
7.76935599
],
[
2.05194199,
0.19065701,
1.377135
],
[
3.22660499,
5.20335598,
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_2629"
] | 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_8534360951367307703225501 | 8534360951367307703225501101054257347062056337554533835727547015143918765489968577651077014905685760822199340095902098510569138668295291855421984098592852 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.352101 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-30.04453866,
18.32415959,
18.6218674
],
[
30.04453866,
-18.32415959,
-18.6218674
],
[
30.04156528,
-18.31116044,
18.60790278
],
[
-30.04156528,
18.31116044,
-18.60790278
]
] | [] | null | null | null | null | null | null | 39.81486 | 26.538321 | null | CO_6232422874608326499269604 | 6232422874608326499269604916777436502587268311972971907813823733537868858630087618737489255429336769029154862357734808060017720139795405102851861005081252 | 5358977983410903071971153165390294148590404927543571152002068416863282380138760443472357960438295774653830514265132439054128718033966308265739622580370596 | [
[
2.85169811,
0,
0
],
[
0.44570379,
4.44589824,
0
],
[
-0.00000297,
-0.00005798,
4.473793
]
] | [
[
1.64869952,
2.22292013,
2.2368965
],
[
0,
0,
0
],
[
1.51270958,
0.86642882,
0.87187635
],
[
1.7846895,
3.57941143,
3.60191659
],
[
0.13598872,
1.3564678,
3.10877376
],
[
0.3097123,
3.08937235,
1.36501919
]
] | [
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_1402"
] | 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_8534407124310310539677356 | 8534407124310310539677356859300042231178224617172577124629873780934502384331341725751204504734835860192552186129971073148777984212333450141546164425542705 | 2025-04-16T17:03:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.585702 | [
[
10.4827002,
-20.03581891,
-26.82622654
],
[
-20.55510766,
21.25796579,
43.49999381
],
[
-7.59825301,
-2.82389397,
-22.76757811
],
[
33.78381849,
7.61349111,
-10.29795502
],
[
26.74688821,
0.10926161,
18.06097161
],
[
51.47448123,
... | [] | null | null | null | null | null | null | 70.066514 | 38.490924 | null | CO_2673604401638198973824185 | 2673604401638198973824185196289040067010304968735772309441562765792822552931854520411751555249349395694114035560390934398119941101646264704928015329797381 | 10695808170931895213740279669407222740787463479894841803054090114546962646527342669225479322440249896587702868990389297833586268404061057708370057636940662 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74498502,
6.61328399,
1.25407002
],
[
3.74183303,
2.87627701,
1.14165002
],
[
0.03250402,
6.662897,
1.26999899
],
[
-0.09853201,
2.86070898,
1.20498502
],
[
5.68464623,
2.91169823,
3.61976279
],
[
5.71982922,
-0.9634328,
... | [
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_5384"
] | 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_8541800348891526577149426 | 8541800348891526577149426928163827104988338580559009528027372792805618498470911450333491552821652734759278500530398608825446537762105696420234510463176543 | 2025-04-16T17:19:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.052975 | [
[
-1.09987225,
25.87056974,
-45.10090795
],
[
1.09987225,
-25.87056974,
45.10090795
],
[
-1.05657893,
-25.86596612,
45.23763047
],
[
1.05657893,
25.86596612,
-45.23763047
],
[
-1.1064136,
25.86011023,
45.20830176
],
[
1.1064136,
... | [] | null | null | null | null | null | null | 52.121088 | 38.331079 | null | CO_3346416695437415375378471 | 3346416695437415375378471920013854999505246532292770538943209409348950921796072920412972064496129296044787719545351732830113983676262349523232930333269700 | 3690684949314309741792256629152141422486153548737719320310702985677565636254095986124274714795991738734288402620522036518150059353302843617430427109451884 | [
[
5.92235475,
0,
0
],
[
0.00002502,
4.65886956,
0
],
[
0,
0,
9.4293011
]
] | [
[
2.14658359,
2.76084182,
3.49820346
],
[
3.77579623,
1.89802789,
5.9310977
],
[
5.10765868,
1.89802951,
1.21640945
],
[
0.81472114,
2.76084041,
8.21289181
],
[
2.14657119,
0.43140715,
1.21644725
],
[
3.77580864,
4.22746272,
... | [
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_3958"
] | 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_8538608741881407601324047 | 8538608741881407601324047578238809609999955363769324513542033797690298226672231184371186476691224074055206249704375365663772333417997229410653094222800139 | 2025-04-16T18:40:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.52815 | [
[
-10.72551474,
15.40199524,
15.46807565
],
[
-15.46241541,
-16.39409571,
23.18036858
],
[
11.58641334,
-15.13525999,
-2.56957744
],
[
12.81489204,
16.04728769,
-33.77725592
],
[
-42.8992679,
-10.0324304,
8.40656015
],
[
-31.1357634... | [] | null | null | null | null | null | null | 50.920601 | 30.767213 | null | CO_1483773284458799526094432 | 148377328445879952609443227778602908402335760143735419692948889355880850602596066420049102556243453168414374939783818305600679679138760269789050269591114 | 2750457176964372943651481171012582115183523233915840285461114780103776599016890630769207334959656947470572012186534302185751021672871526999224408325755306 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79218302,
6.65240098,
1.19334301
],
[
3.80829002,
2.92214202,
1.18868202
],
[
0.01613202,
6.66301998,
1.21307302
],
[
-0.01366399,
2.803694,
1.265999
],
[
5.78019522,
2.78356822,
3.67271782
],
[
5.74630824,
-1.02048779,
... | [
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_5013"
] | 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_8543419900212410238845629 | 8543419900212410238845629554511608660332833261099215694275749462664285804254215481537099151009259165652181040984341469995595980769444513700098324774204004 | 2025-04-16T20:50:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,916.921281 | [
[
13.61334812,
-20.98645221,
31.63823988
],
[
-13.61334812,
20.98645221,
-31.63823988
],
[
13.58972156,
20.9943163,
-31.66461588
],
[
-13.58972156,
-20.9943163,
31.66461588
],
[
13.61334812,
-20.98645221,
-31.63823988
],
[
-13.61334... | [] | null | null | null | null | null | null | 55.583003 | 44.967575 | null | CO_1236439589012431011913114 | 12364395890124310119131147284643483072184674617915021446585172339718744642495898055597110978711761058270276483036339714824278413969090052946083215244652572 | 12394374152632855358070275094470284942697542349431304207444923909629099993943592301838541976473646778574231715212257450644186016207350300476676791657365544 | [
[
7.29134128,
0,
0
],
[
0.0000308,
5.73579418,
0
],
[
0,
0,
11.60893854
]
] | [
[
2.6427788,
3.39902636,
4.3068334
],
[
4.64859335,
2.33676801,
7.30210521
],
[
6.28832351,
2.33677,
1.49758952
],
[
1.00304864,
3.39902463,
10.11134922
],
[
2.64276352,
0.5311294,
1.49763606
],
[
4.64860862,
5.20466516,
10.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3962"
] | 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_8545999615928516272903585 | 8545999615928516272903585394198034375216797925724587640992959426381572131478954908731364278484761278150870019283104586580209716129037141720804941750154913 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.250222 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
18.58906162,
18.58906162
],
[
0,
-18.58906162,
-18.58906162
],
[
0,
-18.58218421,
18.58218421
],
[
0,
18.58218421,
-18.58218421
]
] | [] | null | null | null | null | null | null | 26.288903 | 17.522693 | null | CO_7696154278239640722337754 | 7696154278239640722337754619161376771648760922831389761283320961637037149552024240015674813166690218142984537530000810290992841293936688270524112033125956 | 12494840957078754257797730243160839920159740304345699323395130983397854227778813751181053424489400204726359810052178469480182896225902395589887795783604178 | [
[
2.81847204,
0,
0
],
[
0,
4.41612314,
0
],
[
0,
-0.00005731,
4.41612314
]
] | [
[
1.40923597,
2.20803286,
2.20806152
],
[
0,
0,
0
],
[
1.40923597,
0.86062618,
0.86063734
],
[
1.40923597,
3.55543955,
3.55548569
],
[
0,
1.34738346,
3.06869976
],
[
0,
3.06868227,
1.34742328
]
] | [
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_1948"
] | 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_8545251624518567072096608 | 8545251624518567072096608603664295105814695100893354510862281743758165791211427705550044769307940290319166444721314652428818928652108418567621667903670870 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,876.365371 | [
[
7.38342374,
-5.20277238,
64.14401059
],
[
-7.38342374,
5.20277238,
-64.14401059
],
[
7.75572639,
5.19085053,
-64.18311308
],
[
-7.75572639,
-5.19085053,
64.18311308
],
[
7.38342374,
-5.20277238,
-64.14401059
],
[
-7.38342374,
... | [] | null | null | null | null | null | null | 71.168407 | 63.219502 | null | CO_9636228558595438138305711 | 9636228558595438138305711470459361955975270529194932675730698650073178601630861775477786822789142289107576171305969837811845019471083488330804637890995357 | 9270548817758586783366285996970313103740921534525443095091489132299743615713466689258282022557284479343171452048882887083197911501817723356673113319524513 | [
[
9.60619645,
0,
0
],
[
0.00003024,
3.87803035,
0
],
[
0,
0,
14.86799702
]
] | [
[
3.48180224,
2.29811714,
5.51592087
],
[
6.12442473,
1.57991307,
9.35207628
],
[
8.28473651,
1.57991439,
1.9180183
],
[
1.32149045,
2.29811602,
12.94997899
],
[
3.48178725,
0.35910204,
1.91807791
],
[
6.12443971,
3.51892831,
... | [
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_4094"
] | 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_8551247461953946709176375 | 8551247461953946709176375535900204188786998249398271103271750156232568077569624610327383629544647280684002249099474771295878754922898587499586812579271389 | 2025-04-16T16:26:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,916.93315 | [
[
-1.1236667,
-0.67790257,
2114.65684416
],
[
1.1236667,
0.67790257,
-2114.65684416
],
[
1.07961773,
0.70537709,
-2037.05469866
],
[
-1.07961773,
-0.70537709,
2037.05469866
],
[
-0.03472989,
-0.00001388,
-19.72426541
],
[
0.03472989... | [] | null | null | null | null | null | null | 2,114.657251 | 1,390.478885 | null | CO_6851918194204955108639625 | 6851918194204955108639625207906087021337545793721400624369342772872220144227991348167435835552104878139421184462940465399304711087086524286309289101485866 | 3839148080075517747511666631250546787806052308489571011485262600216900691931752183381876103143580004182454138329604515607545165274653259346511524854340856 | [
[
6.21814733,
0,
0
],
[
-0.00000769,
2.07271578,
0
],
[
-3.10911324,
-1.03649276,
7.05399054
]
] | [
[
-0.00026612,
1.55458626,
1.7634972
],
[
3.10929234,
-0.5183633,
5.2904923
],
[
0.00006565,
0.51815648,
1.14903723
],
[
3.1089604,
0.51806642,
5.90495233
],
[
-0.00002853,
-0.51824352,
4.67603233
],
[
3.10905446,
1.55446637,
... | [
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_6918"
] | 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_8550291254436972986132032 | 8550291254436972986132032379077725529049733426987385773866226607031770984271486130321810335687774368617957889451214256199278258863961404895958244334846441 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.943704 | [
[
-49.20359828,
24.48403697,
22.88131055
],
[
30.97053097,
-39.83987735,
-39.68792407
],
[
47.46461846,
-31.44759691,
-0.28521233
],
[
-13.60572213,
65.18455385,
43.11381716
],
[
42.52218666,
-28.79448324,
-11.93420097
],
[
-16.0337... | [] | null | null | null | null | null | null | 79.328072 | 48.964691 | null | CO_3609475330925458930458688 | 3609475330925458930458688351073043173065388315853635774964563698193683978849106868143810703613615228760432008212404215402161865212920098824193905652986937 | 10890210415572707855777999366264136533284006578709413088449971327445538616676194208908282599864355852263213940565838358610623062964832626079690276177547113 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.88573399,
6.77114598,
1.05389401
],
[
3.78141898,
2.96052001,
1.25255901
],
[
-0.13744898,
6.62785298,
1.232624
],
[
-0.00304499,
2.65738702,
1.24610299
],
[
5.57331221,
2.7885192,
3.74358979
],
[
5.68992123,
-0.9939948,
... | [
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_4731"
] | 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_1959359987760496319479511 | 1959359987760496319479511189374201595551133475730667713918786690753890993126621706773225642120943346614449403297730474479902124685349855820811341739285915 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.558375 | [
[
31.86500488,
23.09474768,
1.14243793
],
[
-2.3686287,
-3.18755618,
-13.33916211
],
[
-24.40604179,
0.30366165,
-10.94874661
],
[
-9.36791175,
27.04512772,
6.84173267
],
[
-64.96446327,
19.68807317,
0.24114948
],
[
24.56925922,
... | [] | null | null | null | null | null | null | 81.174497 | 35.609144 | null | CO_1267851135138444550954848 | 12678511351384445509548483127143000796071927955649705508817659233107382522763449779993281573121902829978438734327903164633807192308795955209574812470911557 | 3079591793610821730048882100795738390762716562891209748825141584857345281675139815064132918598000388708932086091883077449335286058538520434105415218203428 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.416559,
6.92908099,
2.35874102
],
[
4.48735402,
2.36339101,
2.37827401
],
[
1.44974299,
6.97422299,
2.30498
],
[
1.56457001,
2.25044098,
2.29699302
],
[
2.99204501,
4.60383398,
4.58650999
],
[
2.96645299,
0.02876602,
0.0... | [
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_339"
] | 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_1959970992190607719395981 | 1959970992190607719395981436321343330159557826275371644033230825764256195736348006445399003259391185689408189314728122271550910249511555512118060349228223 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.738829 | [
[
89.99951039,
-98.87073163,
33.74695495
],
[
-89.99951039,
98.87073163,
-33.74695495
],
[
-186.32291996,
28.65033092,
51.92534587
],
[
186.32291996,
-28.65033092,
-51.92534587
],
[
90.00235779,
-98.86733837,
-33.73391362
],
[
-90.0... | [] | null | null | null | null | null | null | 195.556256 | 96.003232 | null | CO_2521446649294370816827177 | 2521446649294370816827177630070455453244326520594206736834396035058426366115834352270894279310479406254799831173376561901646130741154072378845634932607191 | 1917642615498492842255967563952408700016073669448397706302641569045745884175894672864976746585017896578806810846753064492121338669261728234496151913386654 | [
[
5.0671275,
0,
0
],
[
2.07423758,
4.97810317,
0
],
[
0,
0,
9.26345909
]
] | [
[
3.06578132,
2.95001942,
3.43667725
],
[
4.07558385,
2.02808389,
5.82678194
],
[
5.21511723,
2.02808558,
1.19501531
],
[
1.92624797,
2.95001793,
8.06844393
],
[
2.02866262,
0.46096782,
1.19505245
],
[
5.11270257,
4.51713564,
... | [
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_3261"
] | 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_1958868174377973747679240 | 1958868174377973747679240684631185569778353829772497572130723504252780228316445187906888778084307705393965494023374878713618372728888903342631458249486033 | 2025-04-16T16:07:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.552193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.03637305,
-0.61278762
],
[
0,
-2.03637305,
0.61278762
],
[
0,
-2.05433257,
-0.60722562
],
[
0,
2.05433257,
0.60722562
]
] | [] | null | null | null | null | null | null | 2.142196 | 1.422924 | null | CO_2826150196150471140252502 | 2826150196150471140252502376930113240324979920560156606658034067244382146408675237004015266990830939996829509010093032861788599290231572934780397451260433 | 4807798379817133548715609631964506769944631625452622074770889135802567389835561259030645323554007629456105279960914669972072676903591388465173139639271098 | [
[
3.31244619,
0,
0
],
[
0,
4.24645088,
0
],
[
0,
-0.00006236,
4.76593821
]
] | [
[
1.65622309,
2.12319421,
2.38296921
],
[
0,
0,
0
],
[
1.65622309,
0.82755857,
0.92881122
],
[
1.65622309,
3.41882985,
3.83712721
],
[
0,
1.29561041,
3.31178129
],
[
0,
2.950778,
1.45415714
]
] | [
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_1672"
] | 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_1964469307031168709852118 | 1964469307031168709852118527859450477181567579289449572021193316918437518574557191839331256686418345864985449012886117491719346066604987046063326018147389 | 2025-04-16T20:18:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,969.132136 | [
[
-0.329639,
-0.42220044,
618.14586502
],
[
0.329639,
0.42220044,
-618.14586502
],
[
0.28667467,
0.36015004,
-420.13073358
],
[
-0.28667467,
-0.36015004,
420.13073358
],
[
-0.05414467,
0.00277066,
-52.05279802
],
[
0.05414467,
-... | [] | null | null | null | null | null | null | 618.146097 | 363.443303 | null | CO_1832377504883836155990674 | 183237750488383615599067406154016189914835898830326581676972283357874859136060704105194649996153190176280546903823816026021340695645692863369205918981700 | 3655257773514300672201379380678957281957330063230640924711099341689462205425349383043307621314040010449230880386282794641515997359791498118516438554433737 | [
[
5.1171357,
0,
0
],
[
-0.00000725,
2.7553811,
0
],
[
-2.55859626,
-1.37775255,
5.52037485
]
] | [
[
-0.00021902,
2.06663077,
1.38009349
],
[
2.55875083,
-0.68900205,
4.14028092
],
[
0.00005432,
0.68883448,
0.89922389
],
[
2.55847738,
0.68879412,
4.62115063
],
[
-0.0000209,
-0.68885316,
3.65941132
],
[
2.55855249,
2.06648177,... | [
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_6873"
] | 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_1967569865887612074425977 | 1967569865887612074425977550149790213134119275185602397276242433923491117824102705327037657727478215491058243256344044018243789594643425583979314587538723 | 2025-04-16T18:04:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,936.325157 | [
[
102.61319491,
-127.71328677,
30.30089115
],
[
-102.61319491,
127.71328677,
-30.30089115
],
[
-218.10508113,
39.58927572,
47.86466148
],
[
218.10508113,
-39.58927572,
-47.86466148
],
[
102.61319491,
-127.71328677,
-30.30089115
],
[
... | [] | null | null | null | null | null | null | 226.777783 | 105.138451 | null | CO_1312320777324988493945116 | 13123207773249884939451165262047261246835820938625117220439085893975808050044581417327136882439206858574932184987465493001079340005082581692262841749762295 | 6414293316701717519311800282688604067557511326120137321959502455646425560592264711536951294118924042912189654461060707546699636358462067891819348904992434 | [
[
5.2283488,
0,
0
],
[
2.61863131,
4.90988054,
0
],
[
0,
0,
9.68340258
]
] | [
[
3.44682348,
2.90959066,
3.59247331
],
[
4.40015676,
2.00029,
6.09092938
],
[
5.57594703,
2.00029175,
1.24918935
],
[
2.27103338,
2.90958914,
8.43421339
],
[
2.13750803,
0.45465056,
1.24922819
],
[
5.70947231,
4.45523029,
8... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3347"
] | 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_1967824335114187580810205 | 1967824335114187580810205332466185634183730609390266956049074138811309005878285624416305069688901821985758376930329292598934220567130002838784798378446262 | 2025-04-16T18:16:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,969.806616 | [
[
-0.30011465,
-0.55508887,
616.10644184
],
[
0.30011465,
0.55508887,
-616.10644184
],
[
0.28656964,
0.37958605,
-316.25107695
],
[
-0.28656964,
-0.37958605,
316.25107695
],
[
-0.02448018,
-0.0064227,
37.14943836
],
[
0.02448018,
... | [] | null | null | null | null | null | null | 616.106765 | 323.169216 | null | CO_4105415535576267738035789 | 4105415535576267738035789053493765438883111759716126182721894336272555530052103332089137326289349700796292421230115377998537383698074251013914840469368678 | 8260256899423094721720090282150196202795780255132427037825608503017584819503609868377009756807779520572737670297576031206050009335997607208553556627563544 | [
[
4.15303804,
0,
0
],
[
-0.00000674,
2.76869171,
0
],
[
-2.07654349,
-1.3843881,
4.60086823
]
] | [
[
-0.00017849,
2.07661936,
1.15021682
],
[
2.07666634,
-0.69231604,
3.45065078
],
[
0.0000437,
0.69216541,
0.74944373
],
[
2.07644405,
0.69213786,
3.85142392
],
[
-0.0000178,
-0.69216796,
3.04987774
],
[
2.0765055,
2.07647118,
... | [
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_6953"
] | 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_1972272047019827398878664 | 1972272047019827398878664082971921551076031523409636116241218358818563897029982579252917063964655219297482936932515000826014224626058891750694406727682062 | 2025-04-16T18:03:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,945.692957 | [
[
72.19317722,
-95.60192007,
32.6314318
],
[
-72.19317722,
95.60192007,
-32.6314318
],
[
-151.80812473,
14.14705646,
42.15778267
],
[
151.80812473,
-14.14705646,
-42.15778267
],
[
72.18879727,
-95.61202257,
-32.63259318
],
[
-72.188... | [] | null | null | null | null | null | null | 158.186992 | 75.493634 | null | CO_1211812457645660804981547 | 12118124576456608049815472363764176319683140042194123199606575442692126491666245557667401808095124748502453239707153261912880193723207019989398201670081251 | 5384379629376146116866833875350997949635451177133415213620056388383021745358454589421383513934139105109169613846726617211934779867808175415710664815267987 | [
[
5.19908395,
0,
0
],
[
2.12825419,
5.10774127,
0
],
[
0,
0,
9.50469501
]
] | [
[
3.14561937,
3.02684284,
3.52617405
],
[
4.18171884,
2.08089857,
5.97852106
],
[
5.35092758,
2.08090031,
1.2261355
],
[
1.97641068,
3.02684131,
8.27855966
],
[
2.08149238,
0.47297219,
1.22617361
],
[
5.24584587,
4.63476938,
... | [
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_3236"
] | 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_1974926411146877119541705 | 1974926411146877119541705421959853799097715813268144187863407008602445739378605171273728430561605377171190136475021770279406032637598828158080872079559176 | 2025-04-16T17:29:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.594709 | [
[
-86.58391572,
-13.61608395,
-12.39145321
],
[
21.98851586,
20.1796006,
-39.65834339
],
[
47.58503919,
7.75911965,
14.47994886
],
[
-18.6741021,
9.9214406,
73.1495056
],
[
146.54579969,
28.21571883,
20.13706975
],
[
49.41672765,
... | [] | null | null | null | null | null | null | 150.58984 | 59.214285 | null | CO_9182460966442281422124988 | 9182460966442281422124988335181679024101623083712415475496776829792110118411347235295790227850023498027580460477060485697717259744279334980356099115085878 | 4947414999817395928803626826986795658693315587738063055451748605707815404236504970529822557384221818516290725216960609778961040474768657582297340454991991 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76094601,
7.072309,
1.121937
],
[
3.97369098,
2.790019,
1.34992698
],
[
-0.16839198,
6.64215299,
1.35670299
],
[
0.03387301,
2.82465201,
1.230016
],
[
5.6525982,
2.77758624,
3.73848783
],
[
5.67206721,
-0.9264748,
3.8396... | [
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_5914"
] | 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_1950700348960555660437959 | 1950700348960555660437959174964839050990383488236326616679059025112776919461510098214567256157094689612179769603538131122795887434755618561797824907520321 | 2025-04-16T20:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,931.908984 | [
[
4.60276703,
12.2039235,
33.55992184
],
[
-4.60276703,
-12.2039235,
-33.55992184
],
[
4.63297711,
-12.20150277,
-33.53504302
],
[
-4.63297711,
12.20150277,
33.53504302
],
[
4.60276703,
12.2039235,
-33.55992184
],
[
-4.60276703,
... | [] | null | null | null | null | null | null | 52.949057 | 43.506471 | null | CO_1164472967967787252165170 | 11644729679677872521651704634383026865159973679327105262245140719768357332110503878136481497048277259886147155715067796073369619910096358208799227585062520 | 5180921281022714255520225886564861076604668965947394358828928909715043993594083964087763748713938811252324632943124175476909747798076190896171936078499271 | [
[
7.16582923,
0,
0
],
[
0.00002522,
4.10663583,
0
],
[
0,
0,
10.84130069
]
] | [
[
2.59728347,
2.43358872,
4.02204538
],
[
4.56857114,
1.67304745,
6.81925576
],
[
6.18007528,
1.6730489,
1.39856191
],
[
0.98577933,
2.43358738,
9.44273935
],
[
2.59727098,
0.38027086,
1.39860536
],
[
4.56858364,
3.72636542,
... | [
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_4400"
] | 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_1950085018837382836867216 | 195008501883738283686721640868571607158880248530093974060543913158787233603446850497149023342204742586223143722667014475797784682546480423168755913290097 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.835976 | [
[
-14.69030729,
30.02252819,
-37.26534662
],
[
10.65341056,
10.40492897,
10.21579024
],
[
18.12378474,
38.58470754,
-13.02421535
],
[
-26.00484324,
44.44533804,
37.90371267
],
[
35.03056474,
7.49048857,
13.90664849
],
[
7.61660437,
... | [] | null | null | null | null | null | null | 89.047995 | 48.859942 | null | CO_4996090852395972532741132 | 4996090852395972532741132728817026859375723183625009860913264238497653066365117841427050269658770076190134508440607766207553299194472203158089730830499703 | 6034443461811159972231135441425563456727058823741125195699101377119681962875391146153682443211356942795005176416841323760789591608815829619467940636979063 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52866297,
6.89668799,
2.45808198
],
[
4.33336402,
2.32078102,
2.24512698
],
[
1.50824697,
7.162595,
2.48722102
],
[
1.54819398,
2.25047802,
2.08036701
],
[
2.96932002,
4.687438,
4.47934302
],
[
2.95551902,
0.16316799,
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_402"
] | 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_1950408374649725199612612 | 1950408374649725199612612197456414437028670520071693640823696907733392680611306994491685701204257646303659038541870059502618695451070381365993523192037078 | 2025-04-16T20:22:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.756354 | [
[
-36.65764535,
-2.98975607,
9.64457481
],
[
-36.50630759,
63.6233716,
66.02786355
],
[
-9.22821612,
3.6545754,
55.16908975
],
[
30.86997266,
-7.7562581,
-50.94905685
],
[
-100.92999653,
-24.32868335,
21.64875993
],
[
-85.87965811,
... | [] | null | null | null | null | null | null | 113.037356 | 64.541117 | null | CO_4069755603710762862108562 | 4069755603710762862108562961538153983929962042568679375820381124168607456316746424709746855192257313592995468344575931039968889714357974362611158832515429 | 12046199216519976972996104936259293319461200962554568026770860233737179359024041064018756301075285017514786453537895406676219952128148311481326388434725755 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.99460798,
6.54369999,
1.22812001
],
[
3.94640401,
2.57902502,
0.937403
],
[
-0.21613599,
6.59299697,
1.01860302
],
[
-0.09612103,
3.081834,
1.21710598
],
[
5.82884724,
2.76948523,
3.5450818
],
[
-1.16893879,
-0.50122579,
... | [
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_5727"
] | 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_1951461483680455082426633 | 1951461483680455082426633332842268649300821138764328775696522426492800024498186875003476877417788628522866486074070249145394253797868495478210462640263698 | 2025-04-16T15:44:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,886.106074 | [
[
3.87095082,
3.71280586,
54.98307816
],
[
-3.87095082,
-3.71280586,
-54.98307816
],
[
3.87241996,
-3.70322065,
-54.99789639
],
[
-3.87241996,
3.70322065,
54.99789639
],
[
3.87233615,
3.71344234,
-54.99122906
],
[
-3.87233615,
-... | [] | null | null | null | null | null | null | 63.927203 | 56.661931 | null | CO_1163963213091285949505429 | 11639632130912859495054290785153876719090395169659742437164821006468075510150324372050515471264273155451638849534114824958651486009127154605605343211329551 | 3857759548552787588739032317165176836691223977838982319166974042271313411496059526603245886641809895099668734524673420496255938659129559907588145953605708 | [
[
9.0446275,
0,
0
],
[
0.00002812,
3.2087396,
0
],
[
0,
0,
14.3892395
]
] | [
[
3.2782589,
1.90149601,
5.33830535
],
[
5.76639635,
1.30724328,
9.05093458
],
[
7.80041837,
1.30724432,
1.85625713
],
[
1.24423694,
1.9014951,
12.53298292
],
[
3.27824521,
0.29712627,
1.85631483
],
[
5.7664101,
2.91161315,
... | [
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_4231"
] | 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_1952359601868841111193795 | 1952359601868841111193795484835105650785175195703023817965876422535281629759330223647144949933883441384493603802470457708641155677423039766236090573957978 | 2025-04-16T18:26:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.502158 | [
[
11.65813983,
-11.16391902,
68.46101236
],
[
-11.65813983,
11.16391902,
-68.46101236
],
[
11.63828422,
11.15985391,
-68.47967175
],
[
-11.63828422,
-11.15985391,
68.47967175
],
[
11.65813983,
-11.16391902,
-68.46101236
],
[
-11.658... | [] | null | null | null | null | null | null | 70.86039 | 68.898953 | null | CO_5386669796863332504072090 | 5386669796863332504072090887483990851335825553393252024464543761380327972980920958584405811644162289374975221652587037631484544572718143162635348047041442 | 10759794168924944066933082933946887115218685077635045184971447721558173694896560131870507397962940973004104656185903370098217092151419810250737766639336884 | [
[
8.10781617,
0,
0
],
[
0.00002853,
4.64647528,
0
],
[
0,
0,
12.2664482
]
] | [
[
2.93871041,
2.7534971,
4.55076496
],
[
5.16913448,
1.89297857,
7.71568375
],
[
6.99247955,
1.89298021,
1.58241042
],
[
1.11536535,
2.75349558,
10.68403842
],
[
2.93869627,
0.43025952,
1.58245959
],
[
5.16914862,
4.21621627,
... | [
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_4395"
] | 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_1955711256227880166100118 | 1955711256227880166100118328524191929151092898366285518379344544488715129070962034941202071664215696981007842069341124942697158838316513592552143375863122 | 2025-04-16T15:42:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,917.033847 | [
[
-1.15681534,
-0.92960952,
2022.05104681
],
[
1.15681534,
0.92960952,
-2022.05104681
],
[
1.14234677,
0.96091812,
-1802.85306879
],
[
-1.14234677,
-0.96091812,
1802.85306879
],
[
-0.02579558,
0.01837231,
-8.14572977
],
[
0.02579558... | [] | null | null | null | null | null | null | 2,022.051591 | 1,277.68369 | null | CO_1287065035324907445609825 | 12870650353249074456098257305472589946550817735012751004533102947998291167423494646485799321686387836823167565959963942919055801297746900815184810458572490 | 10390030872358501668370794462868202881307091051434628382582906505497341876046083583122756342028480958750000824147800946522122127917854810810910960132471618 | [
[
5.11143109,
0,
0
],
[
-0.00000668,
2.19061347,
0
],
[
-2.55574487,
-1.09538598,
5.5470432
]
] | [
[
-0.00021841,
1.64302813,
1.38676075
],
[
2.55589771,
-0.54780059,
4.16028235
],
[
0.00005431,
0.54763994,
0.903568
],
[
2.55562484,
0.54758754,
4.64347515
],
[
-0.00002137,
-0.54767959,
3.67708961
],
[
2.55570047,
1.64290703,
... | [
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_7061"
] | 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_1956071407078821786137328 | 1956071407078821786137328617662982453400805720934740573590383048228852485287708143892803776273408454882336753326464621923673836058194627711483817394468329 | 2025-04-16T16:51:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.018595 | [
[
20.62777132,
-59.56934094,
-48.45307396
],
[
50.74866105,
12.98666582,
34.48773323
],
[
-42.14868046,
-54.58963961,
-49.48392725
],
[
-59.05633502,
58.66726908,
-27.22161016
],
[
5.05288282,
-7.00175276,
27.91952915
],
[
35.884403... | [] | null | null | null | null | null | null | 87.581478 | 61.231044 | null | CO_1254320092912674599400063 | 12543200929126745994000633195283414968552988883386453612873736906045553799851268432884659155896586208176174447454893097082669694793699212929326939648396558 | 6896894148561792093327001956486742996939160072001181234317340549884578459210475353127220071053932476610136251889711454258940758200362154911440917557798071 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.68682701,
6.86608403,
1.36350001
],
[
3.639756,
3.04749802,
1.15620001
],
[
0.024587,
6.51386301,
1.37539099
],
[
0.155226,
2.67922299,
1.242756
],
[
5.83656524,
2.73019022,
3.5006298
],
[
5.57958423,
-1.1335898,
3.66236... | [
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_5135"
] | 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_1957456053006781980138198 | 1957456053006781980138198615704374140695033344567133294010895151069378106236904789829071313984546310960732541790105481535872210687612685329041200538507831 | 2025-04-16T20:04:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,926.59847 | [
[
139.98746735,
-142.02968214,
33.24638137
],
[
-139.98746735,
142.02968214,
-33.24638137
],
[
-294.27579807,
77.99086152,
62.28408514
],
[
294.27579807,
-77.99086152,
-62.28408514
],
[
139.9998507,
-142.00569884,
-33.2695603
],
[
-... | [] | null | null | null | null | null | null | 310.741254 | 155.107934 | null | CO_1155750687808894345145668 | 11557506878088943451456681775898251408184606664207058006556591143915250808118496968488724983914219614555137679722889395566931060449425436121099400526131247 | 9460713145058083678178938605378500202710592463291225677036208213611089423803711818955860770178433160016601889124109857225830418592862237244715033595459130 | [
[
5.01494693,
0,
0
],
[
2.51174885,
4.70947701,
0
],
[
0,
0,
9.28816166
]
] | [
[
3.30613708,
2.79083154,
3.44584175
],
[
4.22055871,
1.9186451,
5.84232001
],
[
5.34835754,
1.91864667,
1.19820203
],
[
2.17833841,
2.79083019,
8.08995978
],
[
2.05026285,
0.4360932,
1.19823928
],
[
5.47643304,
4.27338363,
... | [
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_3344"
] | 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_1957888188729044995715641 | 1957888188729044995715641297019296264474769945010325045418690531845600302611956328110737336089581326371470262800536873255308329883097300181006939166076764 | 2025-04-16T21:37:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.711891 | [
[
-29.66985012,
5.02481373,
67.88751634
],
[
22.67981622,
15.73690264,
-73.86961683
],
[
-14.02696445,
4.75615462,
-75.87678717
],
[
-43.91485506,
-0.05895809,
62.5961494
],
[
46.16351066,
-8.08474987,
-68.54043477
],
[
17.08111464,... | [] | null | null | null | null | null | null | 117.989887 | 49.318298 | null | CO_9960606578790998424454718 | 9960606578790998424454718278961743073327382803984182912596901002058991417536776785922319037690008558792780716750055323680101866632695592210850130523528419 | 7166661873211504450290316929115236275074591586434084401407461904618332229205933245331540785721950593449860873620105374215226450422382407341572625427704273 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.00769801,
3.190827,
3.39473
],
[
3.237693,
2.27093702,
5.97342598
],
[
4.43427702,
2.08928899,
1.52352099
],
[
0.82656402,
3.43263698,
7.72547698
],
[
1.98976398,
0.21503499,
1.45328499
],
[
3.19619498,
5.228871,
7.79852... | [
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_2687"
] | 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_1979593252024861959810954 | 1979593252024861959810954983829658315070449973161120735387093858401743071575228630547344600288523847221115638723963057704201541434550347972426995201442639 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.00526 | [
[
-0.04087967,
-0.02962939,
71.94195272
],
[
0.04087967,
0.02962939,
-71.94195272
],
[
-0.00668148,
-0.00798273,
-16.30993008
],
[
0.00668148,
0.00798273,
16.30993008
],
[
-0.06942468,
-0.00454049,
-50.31682642
],
[
0.06942468,
... | [] | null | null | null | null | null | null | 71.94197 | 46.189593 | null | CO_3889638634190048176661859 | 3889638634190048176661859431129514274193154107113188329770605688538016170961451229891300953746753805315460963108453219049424190297987099058397845452391352 | 12413227891126758019154886910820393551845812097933069145032525847146251906425031439405706479024713801812489892059187824739789653514825951305639659199870048 | [
[
4.60180945,
0,
0
],
[
-0.00000857,
3.76511661,
0
],
[
-2.30093543,
-1.88260133,
5.3929586
]
] | [
[
-0.00019973,
2.82397779,
1.3482398
],
[
2.30106518,
-0.94146274,
4.04471898
],
[
0.00004747,
0.94127123,
0.87846895
],
[
2.30081786,
0.9412437,
4.51448988
],
[
-0.00002226,
-0.94126266,
3.57494813
],
[
2.30088748,
2.8237776,
... | [
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_6986"
] | 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"} |