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_6107453648879932617000691 | 6107453648879932617000691750953832660476774719447328169629329919645198695793342235839623320903733947886836926384386293413348942491853359274036467837957654 | 2025-04-16T17:08:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.498589 | [
[
-33.75666588,
10.24857507,
66.71248243
],
[
-19.99156721,
45.28989293,
53.99620391
],
[
-11.02362854,
3.26932231,
-42.70406321
],
[
1.17024117,
-0.74900619,
38.07298899
],
[
-14.72505134,
33.15731823,
-7.94809755
],
[
-26.3927478,... | [] | null | null | null | null | null | null | 101.624787 | 53.803441 | null | CO_8815306013075130158728070 | 8815306013075130158728070131284647990868041779832520092587653259916673779606381242584581598835331345283642809230715398615754888027682819145072417202254341 | 12954633576436247077398707348165966603979094063921719203782490564769656587011250608573598995093013844919474842305429165245140954136446986544243074262567522 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.83769945,
4.88344245,
6.01091962
],
[
4.03043598,
6.67558397,
1.26086402
],
[
1.80435244,
0.81051344,
6.06333764
],
[
3.93878999,
2.74540999,
1.26897001
],
[
-1.95257954,
4.75829944,
6.02154063
],
[
0.15936602,
6.76597401,
... | [
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_7695"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6105799387363016741692105 | 6105799387363016741692105620555105725522085428825641942196373050859247321964296162196550926138393870139947967264193707194672796317788154673770273192447474 | 2025-04-16T16:01:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.649979 | [
[
-8.23246334,
0.25621969,
33.3232851
],
[
7.15251663,
-4.53208301,
-12.30217293
],
[
-3.5565638,
-11.89452459,
15.41546298
],
[
-8.30855535,
11.01869593,
2.5145933
],
[
11.33798753,
-6.14283434,
9.6459811
],
[
22.05033523,
8.36... | [] | null | null | null | null | null | null | 53.56086 | 28.769084 | null | CO_1077904107340645437029562 | 1077904107340645437029562597590854708446435164193730877229861936783895124432621348710640999222506958383691876321610942807949893107981597101999370954355078 | 1255985617509744218752296561131108225056684623535972359005586046259391125777427731557230823107726459626978178953358500883489982799073752958007030469251186 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81349802,
6.57920497,
1.166739
],
[
3.76665699,
2.78910098,
1.22825897
],
[
0.05532802,
6.76209302,
1.16298702
],
[
-0.00444498,
2.87440203,
1.198033
],
[
5.70465924,
2.93461324,
3.66579883
],
[
5.69311021,
-0.89441078,
... | [
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_4998"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6113891351037344704126749 | 6113891351037344704126749160939937935463344600152914118418075595916825272066039223297048635854994013405054487705779101199590798566337843406127588051204534 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,911.173947 | [
[
0.26014466,
-2.18340787,
67.08242748
],
[
-0.26014466,
2.18340787,
-67.08242748
],
[
0.31675196,
2.1904461,
-67.10513049
],
[
-0.31675196,
-2.1904461,
67.10513049
],
[
0.26014466,
-2.18340787,
-67.08242748
],
[
-0.26014466,
2.... | [] | null | null | null | null | null | null | 79.958533 | 63.280171 | null | CO_1304108395544799732143316 | 13041083955447997321433165948263685836948682707025430370504682799092125396696779695707143792319667461293481453122425217616741951021695008882096769458327731 | 3466256361957706241794025007330571062381500986512162485206774980833576981499776719600520280841728204257104389837081517173771597539454139526421189128910931 | [
[
8.04311963,
0,
0
],
[
0.00002634,
3.66870485,
0
],
[
0,
0,
12.24099943
]
] | [
[
2.91525949,
2.17407111,
4.54132349
],
[
5.12788612,
1.4946338,
7.69967612
],
[
6.93668164,
1.49463504,
1.57912736
],
[
1.10646397,
2.17406998,
10.66187237
],
[
2.9152465,
0.33971875,
1.57917647
],
[
5.12789912,
3.32898622,
... | [
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_4252"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6113036094840106136668999 | 6113036094840106136668999542908775852930685538070894045532616367420186558991121969534897070252750114781555319721364577611407819274367425712097230496502416 | 2025-04-16T15:44:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.129966 | [
[
-19.71451938,
63.70601939,
35.06071876
],
[
36.83599585,
-84.6873994,
-2.73747523
],
[
19.64862782,
60.22172059,
34.53567208
],
[
-24.67719155,
-58.2246952,
19.42822947
],
[
-80.89027388,
6.99691838,
-8.90451001
],
[
12.58686062,
... | [] | null | null | null | null | null | null | 92.392316 | 43.910333 | null | CO_2354978259137810973734105 | 2354978259137810973734105056405477782428727671068514112718169648383730730820442985313041680833087006613170666406656215242895977307911732578832736230400693 | 10760182366850382594169802973399534030404113944935888649850591075315161325974532436097458627458124854622836920200047032770118921156241151106084758962212716 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44260298,
6.86160602,
2.17455998
],
[
4.449001,
2.51670699,
2.30497
],
[
1.475908,
6.908535,
2.24724798
],
[
1.49479402,
2.32798498,
2.43900298
],
[
3.04142201,
4.637933,
0.05320798
],
[
2.97113399,
0.06353799,
0.0874470... | [
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_59"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6116110611486955218437830 | 6116110611486955218437830480093430236883630972807543673557240194321562198577170509266845622883107557160771792641664858283440363690675205374196316209968226 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.375236 | [
[
-45.19437906,
-14.15537498,
-24.17501603
],
[
8.72618727,
-46.11535495,
26.90490037
],
[
42.4765216,
22.21558862,
13.28647271
],
[
13.26857605,
-61.07667921,
20.55663286
],
[
47.97365751,
6.31154384,
-18.26154946
],
[
-24.82121815... | [] | null | null | null | null | null | null | 75.449827 | 39.789305 | null | CO_2693773344636435875870943 | 2693773344636435875870943734237149792143516250471971979327964801051849630629531434407559499956981490000552757020623274728087318419545608053625757479278724 | 5694299336721150520483247490190127257923226276394358751904691293630440605365512062266009839902977867123865912057402352169749935103344810325195639968210774 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47049999,
7.04810301,
2.44745198
],
[
4.45515099,
2.33020302,
2.35745898
],
[
1.46265502,
6.99683002,
2.273814
],
[
1.47918901,
2.41567298,
2.25466302
],
[
2.92321201,
4.59683201,
0.075618
],
[
2.95808299,
9.22870101,
4.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_365"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1157076959367503751640422 | 11570769593675037516404226578520810663769705145224957312992767932849037357362055761830645919771336579297696995198278094256800897802752630352157380737539191 | 2025-04-16T20:48:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.240377 | [
[
26.71453714,
8.38353524,
-40.83779887
],
[
50.34821911,
-12.40007949,
6.26597674
],
[
-29.80895119,
-53.54025292,
-13.76676374
],
[
-57.96709726,
64.88384464,
4.30035765
],
[
-21.39409347,
32.8289734,
0.97027204
],
[
2.99088235,
... | [] | null | null | null | null | null | null | 87.112518 | 38.506384 | null | CO_9023652394683570567320633 | 9023652394683570567320633072514566773854859723494967460615457967042694002845725939595923991668754836521137661123127036628184175704473696347499551785623531 | 7302706099001443284986549245184571301791713861097320227436954708797509572271608498558402082780236188890258821726998522302958847318082085599262809597647438 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82072298,
6.57933002,
1.24818599
],
[
3.76853002,
2.80649398,
1.19607198
],
[
0.00539798,
6.78778601,
1.21723103
],
[
0.07027998,
2.85397002,
1.227835
],
[
5.68421823,
2.87890924,
3.64427682
],
[
5.6958442,
-0.84714176,
... | [
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_4970"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1157885726469252393125463 | 1157885726469252393125463009465094135416457008689033713754953306608712979278726880791826624859541932689313268925509338694911558835297228436722663176703749 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.757278 | [
[
-0.05999349,
-0.11283691,
141.15570766
],
[
0.05999349,
0.11283691,
-141.15570766
],
[
0.02670498,
0.08902123,
-27.42530834
],
[
-0.02670498,
-0.08902123,
27.42530834
],
[
-0.04342611,
-0.00992073,
-14.44815045
],
[
0.04342611,
... | [] | null | null | null | null | null | null | 141.155766 | 61.009817 | null | CO_6853725537353173316698847 | 6853725537353173316698847267227559057505690466444344628922638255803989876488833578604556571571046308878261255969185037091204832542760461487833647121858862 | 2331448566297094065312308581360262188197760727764773544236772003934556905499163872957556319461552487247967342416588566474991729357429484150531748824397916 | [
[
4.18346314,
0,
0
],
[
-0.00000779,
3.42283328,
0
],
[
-2.09175948,
-1.71145576,
4.90268963
]
] | [
[
-0.00018157,
2.56725253,
1.22567254
],
[
2.09187744,
-0.85587522,
3.67701725
],
[
0.00004315,
0.85570112,
0.79860814
],
[
2.0916526,
0.85567609,
4.10408171
],
[
-0.00002024,
-0.85569333,
3.24995285
],
[
2.09171589,
2.56707054,... | [
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_6974"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1157843780728989026541116 | 11578437807289890265411169398008494056937729623336711520096005788974351427750211529226843424214134427566358002445109437199250088403925833339792366452973886 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.025812 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
11.22525566,
23.330321
],
[
0,
-11.22525566,
-23.330321
],
[
0,
-11.23561041,
23.33570831
],
[
0,
11.23561041,
-23.33570831
]
] | [] | null | null | null | null | null | null | 25.899695 | 17.263349 | null | CO_7704205117677361116655972 | 7704205117677361116655972822686879622487299949872243763986474987778622840666363162823212092896346032805340694083351805815199467587012984566809440833348575 | 1027520322407223495545494102075763985259626428083125882884763415211733834116358083829358118307832537284255742007443366009466435211671442621245315174297155 | [
[
3.82718858,
0,
0
],
[
0,
3.99775381,
0
],
[
0,
-0.00006987,
5.20540814
]
] | [
[
1.91359412,
1.99884191,
2.60270401
],
[
0,
0,
0
],
[
1.91359412,
0.77908971,
1.01445735
],
[
1.91359412,
3.21859412,
4.19095061
],
[
0,
1.21972425,
3.61716251
],
[
0,
2.77795958,
1.58824552
]
] | [
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_1503"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1158148619800852530649500 | 11581486198008525306495005070688119382239415690354611153686859919646282697888238485530264503912929852887256248789438443655775113513374370965313891323634124 | 2025-04-16T16:51:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.215572 | [
[
11.35124573,
3.24991461,
13.42715503
],
[
1.38949936,
-5.0305088,
6.78162026
],
[
8.18730196,
-9.40203293,
-5.74773753
],
[
-9.308681,
11.33937994,
-20.0245757
],
[
-9.25653038,
-4.49342842,
36.21636565
],
[
-26.00055445,
6.38... | [] | null | null | null | null | null | null | 49.692036 | 24.27228 | null | CO_3249065445264456628123734 | 3249065445264456628123734669032495843823431976523172148806739205567163680078971748686774898475567640232049266141033262686348107079978796830672339513924024 | 275858084249349427070681728174512534112620067401395608667433478450903825946234631631607086343660432458150151784391250815825401743819316210773396355974028 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70491101,
6.67347002,
1.23283398
],
[
3.8217,
2.84388601,
1.19402899
],
[
-0.10289201,
6.66522898,
1.18511801
],
[
-0.00919202,
2.806001,
1.205303
],
[
5.68862623,
2.82574323,
3.58678584
],
[
5.7637432,
-0.97330577,
3.62... | [
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_6119"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1158024105629489470135396 | 11580241056294894701353963742014128621913199757756151146165044603513561915946446316382692890758340389374201151716058776580101717084086653795598698891731535 | 2025-04-16T18:54:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.949213 | [
[
11.36750508,
14.47777276,
60.82863137
],
[
45.49181393,
29.72750697,
-82.99471404
],
[
3.18726937,
-2.44241891,
-20.03535713
],
[
-32.25151704,
27.36293603,
8.20992823
],
[
11.59345864,
10.33468577,
-56.07929837
],
[
22.54585756,
... | [] | null | null | null | null | null | null | 119.439027 | 44.764165 | null | CO_1368089714993974066312316 | 1368089714993974066312316242047092603269805247074056644573533800386578273226451722786332049722302304697760496297947904355875812522068950322389138127542219 | 5994979832537195711612244292243741788716312946218086947744499954659740933056585150815210890680986257049118997577258991302584982445231145504068797844597429 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84892399,
3.13269598,
3.42305602
],
[
3.24667198,
2.26264899,
5.963783
],
[
4.426439,
2.00021301,
1.43448602
],
[
0.94353399,
3.34323799,
7.715708
],
[
2.00883601,
0.22716002,
1.45032598
],
[
3.18764898,
5.32895699,
7.91... | [
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_2737"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1158414439338104699339308 | 11584144393381046993393085931167850561198153307836265241710852450753259704313359158988645618689640324076034395093695700133874261450697915993361681162485921 | 2025-04-16T16:07:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.143007 | [
[
24.68707745,
-22.33048951,
82.90537797
],
[
25.91687155,
16.26683949,
-53.65497885
],
[
12.08987622,
-25.97669714,
-41.94243557
],
[
-33.834402,
-56.17438529,
-8.69944746
],
[
-14.38490357,
20.92133047,
-42.5731408
],
[
46.3860081... | [] | null | null | null | null | null | null | 136.065199 | 53.35973 | null | CO_9038481328871185141016083 | 9038481328871185141016083522138686589375874171198304653887511430291318082332425856006830729659954219603401340943868349420466259762971532917269337882369034 | 3328882990392244597641489278121019004539888470183810654440911061663131706620047423888404314492895332442026420905655687416730228309588777324516050172893784 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90709798,
3.19844398,
3.436952
],
[
3.42931502,
2.25976699,
5.86186002
],
[
4.27958999,
2.27096898,
1.52633902
],
[
0.77268298,
3.58067098,
7.88235899
],
[
2.07897501,
0.11875902,
1.48370299
],
[
3.06468797,
5.18240199,
... | [
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_2574"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1158792430914770075793741 | 11587924309147700757937418333309525534613475103478757506339247610408585092270327485022002797343358927707966871136689461380593676619202530969335372380183552 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.568002 | [
[
-9.57738909,
-26.4105816,
-37.1923118
],
[
28.90731307,
-0.125703,
11.85259566
],
[
39.14347648,
43.6727891,
-13.3504611
],
[
3.36036563,
19.43798231,
41.49642653
],
[
14.42649672,
13.99441746,
-5.20000172
],
[
-44.82828197,
1... | [] | null | null | null | null | null | null | 90.567917 | 41.744368 | null | CO_5186894772088682192244178 | 5186894772088682192244178184551798885416629624070400198250232392443463080322755000343600650722775606376893248665658742522965734345616342128129929569784090 | 277447286638881283074435803893236499345562663766309467679131925887713770763246438353023819144377618781316504300011076475671961422077724611194011380578756 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.45405602,
6.93051199,
7.01238598
],
[
4.37047501,
7.09967001,
2.29932299
],
[
4.45004401,
2.424953,
6.85556202
],
[
4.43184899,
2.38024599,
2.203053
],
[
1.53091698,
6.98904,
6.97172098
],
[
1.45191198,
6.9828,
2.3661109... | [
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_7416"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1158731619672564835964897 | 11587316196725648359648978738790245979343726602602775598966527223826202162519537821375845432425367461612182670069421417531473170345829229207381364958381179 | 2025-04-16T20:11:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.941733 | [
[
-5.00441934,
9.70672317,
44.22726218
],
[
7.47359928,
11.79214039,
52.39062982
],
[
-25.76236448,
25.14495936,
-27.45259401
],
[
-11.67163559,
-29.23308316,
-60.31971124
],
[
-50.95000136,
-25.61159354,
-26.01957058
],
[
-25.70533... | [] | null | null | null | null | null | null | 119.284687 | 57.010897 | null | CO_3040194987783145859007597 | 3040194987783145859007597555375828173917878918209875639941972283921724621027168409153263076390745032833381075275649492985665400952617442766196852816877075 | 12724144446455148585006016698720998805965527368250270653243019886760446222736709000401414884101963285614366450656879189017187130291223461719931761665127720 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82221299,
6.51705797,
1.19759098
],
[
3.67983801,
2.76149402,
1.11129202
],
[
0.103299,
6.70286698,
1.27893098
],
[
-0.022241,
3.00432298,
1.26164699
],
[
5.84462022,
2.91759125,
3.64986684
],
[
5.72694221,
-0.94118577,
... | [
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_5171"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159077534122140026670819 | 11590775341221400266708199113766186417345709878261429690797029083811338188601473581646725142458038698610762189683027971005378410755246576960680205382735944 | 2025-04-16T15:44:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.17294 | [
[
9.0663979,
-16.42823104,
-7.29004352
],
[
-2.97274787,
21.1115816,
16.29887573
],
[
-16.45355069,
0.94434367,
-6.87081647
],
[
5.26446604,
-0.65456962,
-19.83116915
],
[
15.51970136,
14.99564136,
3.68603775
],
[
10.17612094,
-... | [] | null | null | null | null | null | null | 47.087491 | 24.322304 | null | CO_8256989428276380906555724 | 8256989428276380906555724613991256162884932588694238436733942285722290253785789381259596546461761813765805589341787871319497042237561221390364326071571703 | 4852100731785075139172714066035820677718087442312096666605780671879996969432082808153338631443200070922419754993340858128574613051057778323739899286859254 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80768601,
6.69810798,
1.181553
],
[
3.82889501,
2.834705,
1.18514701
],
[
0.055645,
6.64513803,
1.21238302
],
[
-0.01735098,
2.77138698,
1.18144298
],
[
5.53565823,
2.82400223,
3.7551948
],
[
5.69801521,
-0.92091378,
3.5... | [
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_6111"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159343208411915157257183 | 11593432084119151572571838807573894031541953774580509768937689004569951318138668435391223332586692914562323937701292120092523710998210147585623956154244493 | 2025-04-16T18:34:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,066.590375 | [
[
31.23641261,
-34.77810893,
-75.1315171
],
[
45.19137057,
25.80185881,
-23.05021598
],
[
-2.1517564,
-48.84386103,
-61.76138925
],
[
-34.81644895,
11.76665965,
-24.13895006
],
[
18.21892092,
151.78111199,
58.15718756
],
[
67.042268... | [] | null | null | null | null | null | null | 163.559449 | 67.753844 | null | CO_5182313891295657474193955 | 5182313891295657474193955707138326953603648617565486372953859643629353935803776642641117289403293656707719152001840661119084887145336470748291370760878558 | 73378373613356950313674794705790179248238835126944108192815300226181002919967445996698196541131988403796599665116744852285610644488573226654746613926138 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77898,
6.69242001,
1.571187
],
[
3.63216199,
2.759135,
1.44155403
],
[
0.07008799,
6.542652,
1.07496601
],
[
0.35667298,
2.47510398,
0.91236302
],
[
5.78537824,
2.53443025,
3.57759879
],
[
-1.03996078,
0.51669422,
2.8832... | [
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_5699"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160274675322931919093245 | 1160274675322931919093245756313675025536379876995054753822188892444688617009988775319437634745695583663615897997469405383158113033712669038719790182050686 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.897266 | [
[
0.00256767,
-0.00256767,
0
],
[
-0.00256767,
0.00256767,
0
],
[
-0.01691705,
-0.02201047,
-52.6176468
],
[
0.01691705,
0.02201047,
52.6176468
],
[
-0.02201047,
-0.01691705,
-52.6176468
],
[
0.02201047,
0.01691705,
52.61764... | [] | null | null | null | null | null | null | 52.617654 | 35.079646 | null | CO_7037326879117099850348596 | 7037326879117099850348596915206513516491045988304995809031119888836045364905801802554294981020710648744449720538323600290547875954678404960378272206688472 | 8085740452199856148499948750160494666203192436920000447094338624063139869572215224246424749697499036588703186446734380229717450158959696513638388626095404 | [
[
4.21008291,
0,
0
],
[
1.80323998,
3.80435589,
0
],
[
-3.0067013,
-1.90220316,
5.52148108
]
] | [
[
1.35232363,
2.85341334,
1.38037021
],
[
1.65429824,
-0.95126039,
4.14111053
],
[
0.45085372,
0.95108398,
0.89940408
],
[
2.555768,
0.95106884,
4.62207671
],
[
-0.45081579,
-0.95106002,
3.66014445
],
[
3.45743744,
2.8532128,
... | [
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_6565"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159764541563198840039336 | 11597645415631988400393360390861256916717681074528449136510951372261181813129224683327504583398075707537106699903759678726249124452098583036414563931219746 | 2025-04-16T17:11:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.876342 | [
[
31.52679538,
-12.76662421,
7.01778843
],
[
13.05302622,
36.73527644,
60.31519878
],
[
-35.92645173,
-3.24594773,
49.21461045
],
[
-10.79488337,
0.99239462,
-30.60597323
],
[
-39.92650588,
-102.45990528,
-10.91385617
],
[
4.4321823... | [] | null | null | null | null | null | null | 110.504617 | 46.472864 | null | CO_1343647182837965638326517 | 1343647182837965638326517520724015811056328419987108643891847423328392981567700514678522264833691250628934581265475128175648316245953888554042427095934840 | 6255303749752941021027285553116152408128221519305698312810534502408626036065830433675306791996706433360757013221138853903453760270618366487729613278356768 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76714098,
6.60274701,
1.29186402
],
[
3.66538501,
2.71295899,
1.09994402
],
[
0.079472,
6.74313901,
1.173416
],
[
-0.05200399,
2.96189799,
1.048412
],
[
5.66327922,
3.09765423,
3.5447898
],
[
5.75055822,
-0.95802577,
3.5... | [
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_6273"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160537374757168174152036 | 11605373747571681741520367412771143800207234539357026971234383022428290296270770498334400550705627750806395905659308118042636770390194692677663316040305482 | 2025-04-16T16:09:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.060892 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-44.65601131,
-22.76591305
],
[
0,
44.65601131,
22.76591305
],
[
0,
44.61510389,
-22.78820325
],
[
0,
-44.61510389,
22.78820325
]
] | [] | null | null | null | null | null | null | 50.124307 | 33.407436 | null | CO_3769405809912472936454185 | 3769405809912472936454185206282640886566592159940849896119699413719678442168132072017292226373894423949697441393191549147861652806795696509530980382203920 | 10706986289666044801799534050961301682571191013922204506810887232473736724635002860097260552380875584119504239273899797362292869749616223510269485576546350 | [
[
3.70258227,
0,
0
],
[
0,
3.1238261,
0
],
[
0,
-0.00007056,
4.90396533
]
] | [
[
1.85129103,
1.56187772,
2.45198282
],
[
0,
0,
0
],
[
1.85129103,
0.60877394,
0.95571066
],
[
1.85129103,
2.51498155,
3.94825492
],
[
0,
0.95307566,
3.40769442
],
[
0,
2.17067977,
1.49627122
]
] | [
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_1853"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160957980180862540343808 | 11609579801808625403438080369518578005664932068147762949887346007995660169441255379891245153676239162905098365449935644292802474775803172392675161108130912 | 2025-04-16T20:42:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.409073 | [
[
14.98156464,
-11.84352855,
7.12837931
],
[
28.1976823,
-31.66346157,
-5.51655776
],
[
-27.57604418,
-2.28297978,
-15.10561672
],
[
-15.69473561,
-12.01760414,
5.52315516
],
[
0.65138643,
27.54964723,
8.88641744
],
[
-3.63287977,
... | [] | null | null | null | null | null | null | 79.304267 | 32.867558 | null | CO_1135750224377849521999129 | 11357502243778495219991294028890586087236510010417567658796901441728098756301551123673567413781682017456343134929935139076329770950703565630445018163817163 | 8877947909228365148353167668512743078888505058143283671952311926720254854531171579185166255746550918826676343299510576905938903083156896722460956662318613 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.57073098,
7.08953198,
2.27235601
],
[
4.36903899,
2.29253999,
2.31020499
],
[
1.62848203,
7.01788799,
2.30518902
],
[
1.37801598,
2.32985398,
2.35454602
],
[
2.96194001,
4.55626502,
0.16874198
],
[
2.98199699,
0.01399399,
... | [
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_1047"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160932718761051794919696 | 11609327187610517949196964276644126654306070051497272182773803717870470150464665952414629027330031966538670289624813083628934984416147857366132734513941858 | 2025-04-16T18:05:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.413591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-13.03785098,
-13.03785098
],
[
0,
13.03785098,
13.03785098
],
[
0,
13.03201604,
-13.03201604
],
[
0,
-13.03201604,
13.03201604
]
] | [] | null | null | null | null | null | null | 18.438306 | 12.289453 | null | CO_7996474961949235130071249 | 7996474961949235130071249932668963650742590418312057140536651639968748021955511407889393674579732842499363656129418161852753955934068205550471402343475809 | 3849329272013988711504365005914659370348964230673240907595411976827317406379853909324329853823992132378500182815088568384392448334373627994705431757037489 | [
[
3.12998737,
0,
0
],
[
0,
4.90422096,
0
],
[
0,
-0.00006364,
4.90422096
]
] | [
[
1.56499363,
2.4520786,
2.45211042
],
[
0,
0,
0
],
[
1.56499363,
0.95574802,
0.95576042
],
[
1.56499363,
3.94840919,
3.94846043
],
[
0,
1.49630478,
3.40787184
],
[
0,
3.40785242,
1.49634901
]
] | [
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_1922"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160837521994353778547710 | 11608375219943537785477104106171915461637400886013160151208607540361753503552773301977034375734646536573589263586291905702103904425231675528488549713400412 | 2025-04-16T15:44:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,869.981617 | [
[
7.99619721,
0.72382641,
52.27595288
],
[
-7.99619721,
-0.72382641,
-52.27595288
],
[
7.99192938,
-0.73557329,
-52.29377253
],
[
-7.99192938,
0.73557329,
52.29377253
],
[
7.99206244,
0.7348247,
-52.27360916
],
[
-7.99206244,
-0... | [] | null | null | null | null | null | null | 59.95528 | 52.82711 | null | CO_7181000656604963215181883 | 7181000656604963215181883561548956448709587242281835647867873615702412926423560527652903522230782602301337728448767591966325621708440690246346150743639446 | 1539319313268430240296356916408941714739818038799008387689776759711405856451782579850440823089291766914989552933585518732479051520406533581946890631126727 | [
[
9.93744481,
0,
0
],
[
0.0000309,
3.52548213,
0
],
[
0,
0,
15.80963653
]
] | [
[
3.60186386,
2.08919733,
5.86526253
],
[
6.33561144,
1.43628447,
9.94437447
],
[
8.57041675,
1.4362856,
2.03949281
],
[
1.36705861,
2.08919633,
13.77014433
],
[
3.60184881,
0.32645633,
2.03955621
],
[
6.33562655,
3.1990256,
... | [
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_4174"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161373936951324743981102 | 11613739369513247439811021353973134662545491012929888965273782533264595770034443599224258672342485953570260188235952469554683490489715504317483258758679550 | 2025-04-16T17:17:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.531163 | [
[
-6.54691444,
-43.24905639,
-32.2269321
],
[
-3.36968471,
40.96388691,
-38.3819819
],
[
3.0822824,
-14.38428805,
0.71589265
],
[
5.50686071,
23.1944034,
-12.58581816
],
[
6.14894221,
48.24707398,
31.46119771
],
[
7.49630256,
-5... | [] | null | null | null | null | null | null | 79.4305 | 42.348346 | null | CO_1028644082340419935848539 | 10286440823404199358485390111502413885481504553933293350873209396533836962018160992954712780096626399731170127379227163996127076431672565471738008811565897 | 4707648668219900263717296499059861694678112127225926450913454707333379316094132530155569536064543060957721180962088193461911565878949079779616642083423012 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77020698,
6.70284697,
1.299141
],
[
3.79912101,
2.852039,
1.25178699
],
[
-0.04096102,
6.53655599,
1.19285299
],
[
0.06513701,
2.739436,
1.2368
],
[
5.74491021,
2.72568322,
3.57568079
],
[
5.69649022,
-1.00139778,
3.6368... | [
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_5320"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159556171836220455561597 | 11595561718362204555615979787331375957908384950674927298127727560817959850055549057963267605188362364719427448700582037785355793118183164553949350214428773 | 2025-04-16T20:11:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.090088 | [
[
0.05712513,
-0.04726727,
-0.0457769
],
[
-0.05712513,
0.04726727,
0.0457769
],
[
0.00232276,
0.02436127,
17.85290084
],
[
-0.00232276,
-0.02436127,
-17.85290084
],
[
0.02448018,
0.00315543,
17.84757666
],
[
-0.02448018,
-0.003... | [] | null | null | null | null | null | null | 17.852918 | 11.929216 | null | CO_5602959196612384777251109 | 5602959196612384777251109833245148966422019847531110038007656322194818499616211258762636421138268911420145247991587545706623651714164150292287398140342297 | 815136576404671343720267217987608974907754919252605751050868896152092459683603917226156061979711727482360529375489250425029546201961886222209474780014731 | [
[
3.67003802,
0,
0
],
[
-0.00000817,
3.67003802,
0
],
[
-1.83504779,
-1.83505188,
4.68378475
]
] | [
[
-0.00016162,
2.75266752,
1.17094606
],
[
1.83514358,
-0.91768148,
3.51283838
],
[
0.00003666,
0.91750327,
0.76295021
],
[
1.8349452,
0.91748267,
3.92083428
],
[
-0.00002073,
-0.91748734,
3.10484253
],
[
1.83500253,
2.75247323,... | [
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_7177"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159636577029665943217695 | 11596365770296659432176959655138688465359198754538948336013682299339303422552331060474521509918097639812647769384635264465860054010194637128327480802536258 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,908.281528 | [
[
-1.25669501,
-0.79972957,
2366.37717414
],
[
1.25669501,
0.79972957,
-2366.37717414
],
[
1.22997587,
0.83438926,
-2281.55120539
],
[
-1.22997587,
-0.83438926,
2281.55120539
],
[
-0.03266591,
-0.00076274,
-18.12092319
],
[
0.032665... | [] | null | null | null | null | null | null | 2,366.377643 | 1,555.350095 | null | CO_1185777835859136196319535 | 11857778358591361963195357825655027392204008595003540662496732425182974838964240189176964522950192338176636756303268330140145676789673921944963101443901910 | 12049754317735373894910148476625029928819073742588494492989643405044080488357322600048795166077471292333309029139997006883959847219666853008260710202980166 | [
[
6.07552927,
0,
0
],
[
-0.00000751,
2.02517642,
0
],
[
-3.0378033,
-1.01271999,
6.89220176
]
] | [
[
-0.00026002,
1.51893061,
1.72305002
],
[
3.0379783,
-0.50647423,
5.16915073
],
[
0.00006414,
0.50627215,
1.12268316
],
[
3.03765397,
0.50618417,
5.76951764
],
[
-0.00002787,
-0.50635721,
4.56878388
],
[
3.03774587,
1.51881347,... | [
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_6910"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159630365239831989657075 | 11596303652398319896570750322592233632433620750683850351074520209265542509418506663039174753987203271306231413848800759687246515825827783484312848214065329 | 2025-04-16T17:07:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.326258 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-10.52441933,
14.09248484,
3.30066602
],
[
10.52441933,
-14.09248484,
-3.30066602
],
[
10.50602607,
-14.09363942,
3.31006211
],
[
-10.50602607,
14.09363942,
-3.31006211
]
] | [] | null | null | null | null | null | null | 17.895696 | 11.927742 | null | CO_9534138931405977128825779 | 9534138931405977128825779310591031303118295240146991995481402162336628438316229206657797333310942732154075244982992342981442605443160812036350808166428320 | 1629773864576425100063815103291210855282902833499109139385918400935039989489722325638869683700276817065900818527559738172256796103761287429890549750318270 | [
[
3.20710121,
0,
0
],
[
1.93271038,
4.63850458,
0
],
[
-0.00001232,
-0.00006676,
5.13277454
]
] | [
[
2.56989955,
2.31921876,
2.56638721
],
[
0,
0,
0
],
[
1.98020491,
0.9039631,
1.00030214
],
[
3.15959419,
3.73447441,
4.13247223
],
[
0.58968936,
1.41522871,
3.56669047
],
[
1.34300868,
3.223209,
1.56608395
]
] | [
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_1086"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1159629298891986939314233 | 11596292988919869393142335157653245672093870755401371682664749599637354750303118674597070751167471991911077332927781565199564974095060689697240496835883198 | 2025-04-16T18:08:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.958999 | [
[
34.41795181,
-27.84134512,
-3.00437838
],
[
3.01432006,
23.9378405,
-3.75752642
],
[
-51.08142745,
-45.74676747,
-5.40798161
],
[
-17.15817919,
46.28873801,
-5.85220667
],
[
1.32075333,
-10.9279816,
42.60633842
],
[
3.44868018,
... | [] | null | null | null | null | null | null | 68.784629 | 31.773482 | null | CO_5552902003814269630253385 | 5552902003814269630253385776554071484417127846138575123065744529322072787193261574092508536136135887577013262623512053234254683291669224780566850500116311 | 4062732008060075075513800940277553309990527034196349845185688297270962252862180345563077178622751860026965031983989456950806275224843945135521714948399709 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80151798,
6.60940401,
1.21869002
],
[
3.871349,
2.79433603,
1.26679599
],
[
0.089653,
6.831156,
1.248977
],
[
-0.00268102,
2.86364502,
1.118978
],
[
5.59302321,
2.90047522,
3.66295482
],
[
5.67270122,
-1.00554478,
3.6103... | [
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_6199"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1160095422644138897385941 | 11600954226441388973859412907692747880869138508966853729650857979674592940798254408304676370894433770849071010325548590311136599628329604971001538729649552 | 2025-04-16T19:00:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.0237 | [
[
18.12109109,
21.65694566,
10.25115661
],
[
39.95630317,
-32.81895444,
-5.59130662
],
[
-11.04401585,
-9.55051594,
-12.55587393
],
[
-26.2015802,
6.81798012,
-5.49699604
],
[
-9.55309775,
24.86377676,
-6.79551494
],
[
-9.81529932,
... | [] | null | null | null | null | null | null | 74.608762 | 35.364948 | null | CO_1323232431481668428837931 | 1323232431481668428837931451149705655995372302252631003174304377857359085551498644124679697489614650573395899254547459871095691472789055976650378232849474 | 10746498651823564153841473060382941331477395633071939955692812181283560781862284830371771872768745806317928202299932689281967779392946750378784971644028400 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84855898,
6.39312202,
1.277077
],
[
3.69737002,
2.74153398,
1.203054
],
[
0.12053001,
6.81331198,
1.05072599
],
[
0.00404403,
2.983478,
1.14545099
],
[
5.62898123,
2.96616321,
3.52039484
],
[
6.12350922,
-0.58304776,
3.6... | [
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_5760"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6135548885764231895104411 | 6135548885764231895104411212440183286546194158028863373335501767405193004440186968928576146803454129744513633665160168116981460429470927667636268907072018 | 2025-04-16T16:49:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.136708 | [
[
5.29061835,
-29.13679268,
18.16210355
],
[
-5.29061835,
29.13679268,
-18.16210355
],
[
-7.1833776,
-0.24609597,
-3.39127531
],
[
7.1833776,
0.24609597,
3.39127531
],
[
5.29061835,
-29.13679268,
-18.16210355
],
[
-5.29061835,
2... | [] | null | null | null | null | null | null | 42.846957 | 23.996051 | null | CO_7425766302254515573691757 | 7425766302254515573691757404852188699723838665802691052598475909067308625892000681356314548916549434554052145042751982907586943862038665349476883928558099 | 9136398110913224828837071056835280641801181743900223601626703103338567150789295636294068958711485112608544732281071921319923603050859944531721065971688304 | [
[
5.54497471,
0,
0
],
[
0.58871157,
5.87209278,
0
],
[
0,
0,
9.93674278
]
] | [
[
2.35865663,
3.47979678,
3.68646079
],
[
3.77502983,
2.39229605,
6.25028233
],
[
5.0220245,
2.39229805,
1.28187108
],
[
1.11166197,
3.47979507,
8.65487221
],
[
2.06430096,
0.54375044,
1.28191094
],
[
4.06938551,
5.32834262,
... | [
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_3139"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6139322662286820713525286 | 6139322662286820713525286944305984544844943448658396090595949916019404778121881490220041799560576890980923995535105894316748276927329083665230148147269700 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.364646 | [
[
25.47785175,
-13.20499338,
-15.52053403
],
[
-1.5703895,
14.06277164,
11.36851272
],
[
-29.86022044,
-33.83331763,
6.1629626
],
[
-9.62910596,
24.11975896,
-7.27372131
],
[
-10.41734743,
-13.79492398,
16.07623162
],
[
-1.11844048,... | [] | null | null | null | null | null | null | 45.544574 | 22.649494 | null | CO_1713883129238320626489311 | 1713883129238320626489311502511572564894859634453762123333045863079808606776830886687319588780363954418514412033513385213835893225342312778615995545962226 | 11486066764391743743109589428929462725033978171759144504504675377687301034497640751844150761397832184577178178876726796686651879282701597396672428290092667 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80086598,
6.62712002,
1.22602198
],
[
3.85373401,
2.80811802,
1.254349
],
[
0.05620302,
6.78232098,
1.237063
],
[
-0.00781198,
2.865715,
1.09290501
],
[
5.57768623,
2.91136522,
3.69342183
],
[
5.69045723,
-1.01103478,
3.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6113"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6125247926205443084149425 | 6125247926205443084149425555468467487378587271155159946179923358697566511592401505391210732184455458050627135577751283286580811915559951694608085749520453 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.611127 | [
[
1.60438468,
-10.82153937,
-24.51190333
],
[
0.91509197,
-7.9980163,
13.98103354
],
[
8.00639795,
-5.36163109,
-21.7332336
],
[
5.62194337,
-22.27262286,
-4.73364047
],
[
30.68804713,
37.54277214,
15.90031572
],
[
-5.30921462,
... | [] | null | null | null | null | null | null | 73.772893 | 32.893199 | null | CO_1335631690236881631279396 | 1335631690236881631279396795540692220024683633929608951534487546930500529066117090368648150524797898510578493625797955185287265401534660227027689836226434 | 9517748545817953016039772919063255609382217562609322125554594191901024715285215477508070793344321653051328101205319947656363150861466177091812574964678671 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47061202,
6.92725898,
2.41480502
],
[
4.43951,
2.35493401,
2.26682299
],
[
1.49835401,
6.98735198,
2.34561102
],
[
1.47458098,
2.42895702,
2.31829802
],
[
2.96315902,
4.65228899,
4.60863901
],
[
2.996073,
0.00674098,
4.6... | [
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_11"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6120135361034394539677924 | 6120135361034394539677924392373578573981608000396342008232380379948876292619685915506015438344655298720852272964652421154876623886800003233626030839825323 | 2025-04-16T18:28:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.649535 | [
[
-19.66888942,
58.02582433,
-22.59288673
],
[
-40.67509928,
-57.38899027,
-27.22181316
],
[
19.96962666,
-11.26798243,
36.26610262
],
[
27.13518462,
10.85411439,
-30.9998526
],
[
20.29071612,
-10.55626672,
30.13592484
],
[
35.35725... | [] | null | null | null | null | null | null | 85.005948 | 48.273052 | null | CO_1079666040774922732246615 | 10796660407749227322466150143661942515148785068805617819904385624624091422680624099127986938890184716857287493400224859986408453106125840844488722707800628 | 8161325242383990029874412717409408107291009313489222930984938614155007815727389283151392076139075526277444825597054176095301224401638057659815468919840309 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76925298,
6.47354299,
1.27467602
],
[
3.82066102,
2.86365999,
1.26728601
],
[
0.02666498,
6.76407903,
1.15353899
],
[
-0.02915798,
2.93652098,
1.21194597
],
[
5.72908723,
2.94508323,
3.59354179
],
[
5.73157224,
-0.96710778,
... | [
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_5071"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6131732076784277083536128 | 6131732076784277083536128382999518312663163043713004827492649099322976501261546432332932500417369725540298451293173087153360968077729213983013121700797089 | 2025-04-16T16:09:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.880791 | [
[
35.53136907,
-5.68444874,
-16.86878283
],
[
10.74339045,
-2.29895939,
2.00955596
],
[
-18.07735015,
-27.38943829,
22.54796345
],
[
-10.50273077,
38.44803427,
8.83921303
],
[
-10.58945019,
14.2033277,
4.23700573
],
[
17.87650644,
... | [] | null | null | null | null | null | null | 54.34888 | 30.6704 | null | CO_1241363788955709068822057 | 12413637889557090688220576794801657585459507569511519729694555148942104982052477518107341532362116118905096725184867715116808841738303781075544287466975953 | 3734884697973202603530695487500299895707662293781770965068099461701235559206582097495343651494152260848701397494107634188856303722176619474793371387735555 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81503703,
6.58337002,
1.20341098
],
[
3.77733098,
2.874299,
1.17962901
],
[
0.20224498,
6.69085201,
1.01254299
],
[
-0.06132598,
2.79529199,
1.19175299
],
[
5.6627212,
2.85846321,
3.60320081
],
[
5.99533821,
-0.83596078,
... | [
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_5624"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6131431584767094229269465 | 6131431584767094229269465778849863050239955125990039846504164662862451474475143123125418844798144367088419485089354968956169894606730351511582457149568967 | 2025-04-16T16:09:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.228145 | [
[
-17.64089094,
19.67163178,
5.51368233
],
[
13.82053071,
-4.37377723,
-2.45243787
],
[
22.647934,
32.01613256,
21.76717273
],
[
-5.55039893,
-0.71149176,
-4.85763622
],
[
5.89800479,
-19.35192058,
-5.22190035
],
[
-15.10701593,
... | [] | null | null | null | null | null | null | 47.242292 | 23.172223 | null | CO_4558527320780914707424790 | 4558527320780914707424790465142832657651834638314881804731856808590421285903336247013486473082962929177858132874544359699070468133718779659592312191308153 | 13259793174753058745227449794972947388629238220076053999990900817411752259715876923182193593649001721044060484817018204831724874360114908329901277619865769 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.53128701,
7.01930201,
2.19955202
],
[
4.44898502,
2.37193399,
2.37131099
],
[
1.37818002,
6.93664701,
2.22723502
],
[
1.468871,
2.316027,
2.32186102
],
[
3.00514098,
4.51628901,
0.125803
],
[
2.98343598,
9.29162002,
4.60... | [
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_799"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6133593840448862556226760 | 6133593840448862556226760142911463548577269078408630041616730367925904777837149946498233823115145693811604195084667430271314599924835230004108025647719685 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.778026 | [
[
19.30892115,
-13.01434333,
-29.87117656
],
[
0.751105,
25.54528946,
18.88404094
],
[
1.11047163,
-3.75865977,
2.84475013
],
[
-5.40330125,
-1.22895436,
17.94257977
],
[
-18.53816327,
-7.41799254,
-14.38215413
],
[
-33.01141649,
... | [] | null | null | null | null | null | null | 63.907067 | 29.779149 | null | CO_1526511730221715362348543 | 152651173022171536234854379618376448563608128362548644200679549015838793031141666155674256646363540216845289665420625568935806724306940638217900660700698 | 3285598545079609704706367288489961665294929113481086601125795852652275263440486079379935007143406507111202323497795154387919561619908563081959027602897614 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.885063,
6.49563598,
1.31501399
],
[
3.82188701,
2.69146,
1.17891902
],
[
0.08784401,
6.72883302,
1.11079501
],
[
-0.00978899,
2.92708099,
1.05174598
],
[
5.77013625,
3.01190524,
3.56400481
],
[
6.07718023,
-0.77593678,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5553"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6129634663585023654555128 | 6129634663585023654555128608961412662330445384511574698503216053034248391706124838653930037598503641951661329961499847158169639902854345584183449051900389 | 2025-04-16T17:44:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.733942 | [
[
-9.92598109,
43.02597826,
14.0688025
],
[
4.99829759,
6.73443001,
-8.0420582
],
[
11.49739891,
20.97347402,
-26.21818948
],
[
-16.50418318,
17.78809366,
7.4654345
],
[
8.03103895,
-56.36322333,
-10.12413114
],
[
41.99655221,
2... | [] | null | null | null | null | null | null | 57.825674 | 38.212395 | null | CO_4986209900340367420457876 | 4986209900340367420457876481122653191160075924643817451811589570566343489506740620299598329387479960882127898485394906031450719318242441360907504161914076 | 2190695564333591131892112640966967658216942017195468355311257984502266033548163383053225875813065652664895184507917789691044591157126832815490493257795657 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47270401,
6.86979599,
2.34651697
],
[
4.46480901,
2.37860401,
2.31969298
],
[
1.400445,
7.03565702,
2.274787
],
[
1.47133803,
2.36258899,
2.38401802
],
[
2.98161402,
4.70596699,
0.03005102
],
[
2.90990802,
0.01885601,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_663"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6129794471591271787509473 | 6129794471591271787509473629580995854726061428945720414571185365891593973390982038237842969117834649414764224422402292053010269662258404772507714723794846 | 2025-04-16T17:41:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.686401 | [
[
7.49474226,
55.96460755,
8.26664737
],
[
30.99158306,
-32.44457393,
-3.0485392
],
[
6.47660811,
-18.94851206,
-58.11583224
],
[
-29.62249905,
20.91285793,
17.79932298
],
[
8.30359499,
73.35975219,
-17.85130571
],
[
-49.09001986,
... | [] | null | null | null | null | null | null | 82.729473 | 45.513134 | null | CO_5064932737350595823400121 | 5064932737350595823400121553562668451819134284045150789893955133924702400312307163582964080542477563885587556439982984440041532428328812845224479747155892 | 2278866309894967793787739139111912922570453029109218744819944132959930781544792725462582098835388552634881285994321717422061146171263569713381810479878937 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.811684,
6.37028802,
1.146913
],
[
3.759514,
2.617186,
1.26318197
],
[
0.01203698,
6.82319299,
1.21903002
],
[
0.023729,
2.843153,
1.255001
],
[
5.62474025,
2.90224421,
3.73975881
],
[
5.7713742,
-0.63432477,
3.5763448
... | [
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_4788"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6117278324944444023118375 | 611727832494444402311837524929273316733593187292665864278294405823435090745960631673043679472290247290128931781731192325594275027603348209759903809910033 | 2025-04-16T18:40:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.025101 | [
[
2.53001998,
35.53036143,
-21.68273417
],
[
-2.53001998,
-35.53036143,
21.68273417
],
[
2.55934868,
-35.53090729,
21.70794198
],
[
-2.55934868,
35.53090729,
-21.70794198
],
[
2.53001998,
35.53036143,
21.68273417
],
[
-2.53001998,
... | [] | null | null | null | null | null | null | 62.001002 | 48.349976 | null | CO_4025948839233122745087056 | 4025948839233122745087056823264428718501873236844932259872816777587617670474951069422099212961948458861282261112907776821942297461378197126629542458952656 | 9195013932509681187015787846868324234960846645186854079211337560649253076624735160362952461456948590130637781352371822708882801898156948362395687832631267 | [
[
6.5343878,
0,
0
],
[
0.00002466,
4.17273862,
0
],
[
0,
0,
9.97983327
]
] | [
[
2.36841572,
2.47276102,
3.70244698
],
[
4.16599632,
1.69997754,
6.2773864
],
[
5.63549719,
1.69997895,
1.28742984
],
[
0.89891489,
2.47275978,
8.6924036
],
[
2.3684036,
0.38639177,
1.28746987
],
[
4.16600843,
3.78634691,
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_3856"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6118005940875152079777521 | 6118005940875152079777521744253053025261516949029055146358130606677193342787679927626197803930885166168817805947816189098045069381625584557398924111338953 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.432065 | [
[
0.0207231,
-0.0207231,
0
],
[
-0.0207231,
0.0207231,
0
],
[
0.01995357,
0.0310286,
-34.35498494
],
[
-0.01995357,
-0.0310286,
34.35498494
],
[
0.0310286,
0.01995357,
-34.35498494
],
[
-0.0310286,
-0.01995357,
34.35498494
... | [] | null | null | null | null | null | null | 34.355005 | 22.913105 | null | CO_4810377268417579127798697 | 4810377268417579127798697052769597047367713144639981694534508274310327669329168826301887850731536727916541932254652992076637571034381167805743723647190431 | 1960823577856128042387494738353059850740553296307657332568826583025749221271127704681352125580090231873427534677423299987212467719824779731277848413885472 | [
[
3.51000952,
0,
0
],
[
1.34999742,
3.24001139,
0
],
[
-2.43003606,
-1.62002742,
4.57558873
]
] | [
[
1.01240318,
2.43013328,
1.14389694
],
[
1.41756781,
-0.81014928,
3.43169116
],
[
0.33753585,
0.8099986,
0.7453259
],
[
2.09243498,
0.80998533,
3.83026225
],
[
-0.33750553,
-0.80997839,
3.03312017
],
[
2.7674763,
2.42996229,
... | [
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_6650"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6124296487567388120530397 | 6124296487567388120530397862649761285395915781659595356939362311736329717471366776206490630812511203833201994673028772465980039286973694493497662603553018 | 2025-04-16T20:36:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,915.294473 | [
[
-1.14395606,
-0.72245522,
2162.49420582
],
[
1.14395606,
0.72245522,
-2162.49420582
],
[
1.10980686,
0.73303365,
-2083.79374864
],
[
-1.10980686,
-0.73303365,
2083.79374864
],
[
-0.03472989,
-0.00098641,
-19.40566634
],
[
0.034729... | [] | null | null | null | null | null | null | 2,162.494629 | 1,421.898167 | null | CO_3375607890594317477183476 | 3375607890594317477183476141850359248220542856406568079270085348414669743766870281241988223114051447835401142094020621431106595490863340725478063997759404 | 9610176199898484818068762601589145698410673009679155900280492377928564943290919049851057673213922067169566212027793246631529719461214872234309161976189857 | [
[
6.18962371,
0,
0
],
[
-0.00000766,
2.06320791,
0
],
[
-3.09485125,
-1.03173821,
7.02163278
]
] | [
[
-0.0002649,
1.54745513,
1.75540777
],
[
3.09502954,
-0.51598549,
5.26622398
],
[
0.00006535,
0.51577961,
1.14376642
],
[
3.09469912,
0.51568997,
5.87786539
],
[
-0.00002839,
-0.51586626,
4.65458264
],
[
3.09479275,
1.54733579,... | [
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_6906"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6122111313204190321295899 | 6122111313204190321295899805398965017518700197078814455635290602123098010609577002277431009772276958153168330135293283654566916109616212887683747918760107 | 2025-04-16T18:12:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,944.835914 | [
[
2.45397694,
-41.23491776,
21.77910166
],
[
-2.45397694,
41.23491776,
-21.77910166
],
[
-5.36011977,
-2.17133908,
-5.87125763
],
[
5.36011977,
2.17133908,
5.87125763
],
[
2.45397694,
-41.23491776,
-21.77910166
],
[
-2.45397694,
... | [] | null | null | null | null | null | null | 60.446807 | 34.951511 | null | CO_8339618084116890268090015 | 8339618084116890268090015073207606405188053592154962091173483871717073365201476119639135649795335267436160434181684718828995173736921482965990636372817611 | 4101758666678654092693487705718730733931397758684620367575340780094502287498754385927727460371263533035982494682730006021183888943638794487474460469159372 | [
[
5.81312587,
0,
0
],
[
0.92287897,
6.11770546,
0
],
[
0,
0,
10.43376396
]
] | [
[
2.65387574,
3.62534653,
3.87085205
],
[
4.08212904,
2.49235876,
6.56291215
],
[
5.38942761,
2.49236082,
1.34598833
],
[
1.34657719,
3.6253447,
9.08777599
],
[
2.19243638,
0.56649391,
1.34603017
],
[
4.54356841,
5.55121155,
... | [
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_3107"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6141128372364403211458622 | 6141128372364403211458622765545340084440775947101392992197861519455338908465814491880808109167303565342647476022385797582403860595781293010225684013334993 | 2025-04-16T17:43:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.544079 | [
[
77.18888592,
-2.5026924,
-21.20070786
],
[
13.71414426,
-57.72605961,
54.08848534
],
[
-15.06146271,
11.61949204,
-4.44092786
],
[
-28.14423724,
5.54762853,
1.66342659
],
[
21.84003965,
-16.72206992,
-11.95479101
],
[
-5.51927944,... | [] | null | null | null | null | null | null | 81.988093 | 46.43439 | null | CO_1258541830662187117982658 | 1258541830662187117982658365837144730576637181337701777056450045805326473223218728395391764163422667647664577641883796287261956968464771953351916881773047 | 11592347214874741043218844145309368022189403053818642188997807378147995243793189824781453274949695719094179992609793119906587741256107706916620678273508572 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.36221698,
7.03517002,
1.187151
],
[
4.06505999,
3.12764398,
1.13095
],
[
-0.197868,
6.44203398,
1.005167
],
[
0.288427,
2.56437898,
1.31770602
],
[
5.93096824,
2.75837325,
3.57443283
],
[
5.46967723,
-1.20708977,
3.70509... | [
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_5493"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6123851707901508535988684 | 6123851707901508535988684654806392236755193139939531115991725007747618370322239243816014850366874110692748352144635349293450457274191185620478716077330851 | 2025-04-16T16:57:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.568487 | [
[
10.61640008,
-2.58037954,
5.08688507
],
[
27.01177636,
-0.80377346,
30.33590785
],
[
-4.95317812,
3.62966828,
-13.03380709
],
[
-14.603371,
-3.43393215,
-20.49387551
],
[
-30.55373145,
-15.49445872,
22.2628069
],
[
-35.05895574,
... | [] | null | null | null | null | null | null | 61.119174 | 32.590098 | null | CO_1838874713996941479773570 | 1838874713996941479773570110825775660756328302398654829576013854714060211839311970348337007286888369318479465982151946953910939835018519206930403765579218 | 3348488241228497125671199482229605776670002579012302722035026861814753182481011385849129112074661281240789716089210432575934417261212115295854491854565038 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78252898,
6.71270502,
1.25120098
],
[
3.737321,
2.925662,
1.17965399
],
[
-0.03700298,
6.576367,
1.21877898
],
[
-0.000078,
2.82137899,
1.16256199
],
[
5.6904812,
2.79846123,
3.55627184
],
[
5.73209824,
-1.06671375,
3.63... | [
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_6064"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6121668242652348006235121 | 6121668242652348006235121821279324397729392862064178952918099720356825717704590937369622695241384764241066164541686599352402125501569040389464852289771041 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.996445 | [
[
-1.7914733,
4.91793067,
-10.33724636
],
[
1.7914733,
-4.91793067,
10.33724636
],
[
-1.75023717,
-4.91836442,
10.52810648
],
[
1.75023717,
4.91836442,
-10.52810648
],
[
-1.79350245,
4.46267955,
10.52556657
],
[
1.79350245,
-4.4... | [] | null | null | null | null | null | null | 13.52991 | 11.15008 | null | CO_5817936915163002054425149 | 58179369151630020544251499874611206843158591995005770730517791728778578053878497055835906955795797778079680468499276273149569050561577017279199922801431 | 9482069151348847134543177390020212151282794952448121800789713274602799359139667513488650472232955535184900757010793681379986022757041794686070445618636461 | [
[
5.51605839,
0,
0
],
[
0.00002745,
5.31163461,
0
],
[
0,
0,
9.42597563
]
] | [
[
1.99932216,
3.1476697,
3.49696981
],
[
3.51676369,
2.1639648,
5.92900614
],
[
4.75725522,
2.16396663,
1.21598051
],
[
0.75883068,
3.14766814,
8.2099956
],
[
1.99930849,
0.4918525,
1.21601832
],
[
3.51677741,
4.81978216,
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_3768"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6130293296218532815357956 | 613029329621853281535795659111560569815944349015360322920201293374693021835632614853685799139985485204086551518828583655793661487361340952960119331127661 | 2025-04-16T20:33:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.350036 | [
[
1.67237478,
12.50322643,
0.63256622
],
[
-6.24046117,
-14.17115868,
3.28231466
],
[
13.59941861,
-4.55119003,
3.56647745
],
[
10.90098981,
6.9506027,
-13.10546365
],
[
-7.7626457,
10.98880069,
6.35063218
],
[
-17.24756424,
-4.... | [] | null | null | null | null | null | null | 41.480256 | 19.653401 | null | CO_1267312371339419370776066 | 12673123713394193707760663634469516061212708952232855807614971843233970735520679994036961271775066798617712150020463402218118600419640742462681501190615890 | 7873690443666379049671991415165405617032985926249420840842877708255130315094331313443955102341443728046857214407251051146725230958903496718550442864997445 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.72125502,
6.63637802,
1.25910498
],
[
3.79920198,
2.82741299,
1.20079298
],
[
-0.11269401,
6.66495503,
1.143817
],
[
-0.02314002,
2.809486,
1.21014201
],
[
5.68831825,
2.80227025,
3.64514583
],
[
5.76422724,
-0.94990576,
... | [
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_6087"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6138224437681395249797169 | 6138224437681395249797169432386913524799237606253269967549415657937400083554436714610350609931579465773520632060232320120526963675165160762655152483849660 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.055868 | [
[
22.26930661,
-22.90609849,
35.82170259
],
[
2.41220883,
-26.78404563,
-61.52601865
],
[
15.34366682,
-21.28434206,
41.17942966
],
[
11.79260925,
35.82153469,
-29.06670349
],
[
-7.90261426,
-3.13037526,
-3.22076087
],
[
-39.0982103... | [] | null | null | null | null | null | null | 72.05022 | 39.514791 | null | CO_5109255923364493110037117 | 5109255923364493110037117724400572159088621560486161763086536181801197012183793671583789520593263587347565266260901839730882203608953284723609714486367449 | 4101495714482662801387116761134987898544687890470283401664681082613229952752410337343038708094233783414577981445695187033246718690634857561027432549874838 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.456733,
3.17666802,
3.61244601
],
[
4.49348301,
2.961218,
5.84631099
],
[
4.28522398,
2.079469,
1.38620701
],
[
1.26216701,
2.85835002,
8.17193197
],
[
1.745208,
0.51997899,
1.41098102
],
[
3.264069,
5.29599999,
7.924125... | [
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_2461"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6144556834192716605652150 | 6144556834192716605652150938967062275451982938346174074318338688025140427608136706586032906739123068236257376754898958336588362007045170439080708638838532 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.458918 | [
[
-0.43899884,
0.28139947,
-0.00974576
],
[
-0.10118799,
0.22915769,
-0.49108633
],
[
-0.48863785,
-0.4209762,
-0.2019142
],
[
0.47295892,
0.21552207,
0.29811352
],
[
-0.46726385,
-0.22231539,
0.30221346
],
[
0.48374035,
0.41546... | [] | null | null | null | null | null | null | 1.078351 | 0.536956 | null | CO_2066479472296877618059721 | 2066479472296877618059721135540512636024888846021219626744126735303123896183466753311066250749749924663756476136230642573704168414440920736935758199686598 | 5912721485428934808567118794702402201470135026326354357480152789393373580892079958929129155083956679120980235175718351473029046300514271974442743305693012 | [
[
5.93362535,
0,
0
],
[
0,
9.29710135,
0
],
[
0,
-0.00006033,
4.64855067
]
] | [
[
4.52052843,
6.93390845,
2.23239512
],
[
4.61957319,
2.27834156,
2.30344301
],
[
1.49796073,
7.06972851,
2.60461637
],
[
1.47317611,
2.53000006,
2.13828009
],
[
2.97674722,
4.44305617,
-0.18589497
],
[
2.95246395,
9.20005678,
... | [
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_550"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6151126799301776289550774 | 6151126799301776289550774677747843800573180165576954897258172613718079880841042846310091368828347625722157065397691871118251151477212431666820694524514159 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.697649 | [
[
-13.5981941,
11.56212908,
83.17609398
],
[
25.99786107,
12.10253959,
-89.59380713
],
[
27.14365716,
-33.35488051,
-115.28927269
],
[
-51.87069044,
-5.18996915,
77.17579588
],
[
60.39479589,
-26.14870875,
-84.93408993
],
[
11.97737... | [] | null | null | null | null | null | null | 134.472809 | 63.261058 | null | CO_1217674486277195784108963 | 12176744862771957841089638166142660198182844415089748722078591125086430853691211776683036156054265938459762733796485114854564724462690693164647339656238688 | 9634779088769633176302238851341547602966881173814970026861035079803539630363410320970604062044211785081142708066554371761158340313673426020661442051370524 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.98852698,
3.15301602,
3.35747503
],
[
3.22501201,
2.24700599,
6.01512399
],
[
4.42324298,
2.16453302,
1.56294797
],
[
0.897195,
3.42217298,
7.65018702
],
[
1.95930401,
0.26784502,
1.45341601
],
[
3.1834,
5.238741,
7.8041... | [
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_2587"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1162490296680047614415348 | 11624902966800476144153484056495094547191005263572239823266886749480640902872112638910483399246016653098200930345300040571225972766154923762577108117113831 | 2025-04-16T15:43:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.009271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
50.51320664,
50.51320664
],
[
0,
-50.51320664,
-50.51320664
],
[
0,
-50.54287793,
50.54287793
],
[
0,
50.54287793,
-50.54287793
]
] | [] | null | null | null | null | null | null | 71.478423 | 47.638295 | null | CO_1265434691757425038706898 | 12654346917574250387068986540359664421541123243542352849091603277068863907819569745776586639429878827635997884992457686430067381051485667707412479062525165 | 2065625680270152170053883283986426535938471919709223228147776702962270658447279691542637804525328266201499566585734805021330657012027932044319455610055091 | [
[
2.65529734,
0,
0
],
[
0,
4.16045285,
0
],
[
0,
-0.00005399,
4.16045285
]
] | [
[
1.32764862,
2.08019938,
2.08022638
],
[
0,
0,
0
],
[
1.32764862,
0.81080045,
0.81081097
],
[
1.32764862,
3.34959832,
3.34964179
],
[
0,
1.26937704,
2.89103819
],
[
0,
2.89102172,
1.26941456
]
] | [
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_1918"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1162461675441431660801752 | 11624616754414316608017528262992661957708065063898807452183981900914576369030552374476559061748647740161936831404581574875179035760207769892613223269742876 | 2025-04-16T18:08:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,972.669426 | [
[
-0.25927689,
-0.30902801,
499.01918199
],
[
0.25927689,
0.30902801,
-499.01918199
],
[
0.21300338,
0.32077489,
-325.50886641
],
[
-0.21300338,
-0.32077489,
325.50886641
],
[
-0.05917497,
0.00356823,
-57.86064795
],
[
0.05917497,
... | [] | null | null | null | null | null | null | 499.019345 | 294.129706 | null | CO_4524379410659056347765283 | 4524379410659056347765283970502810829193994186303549699772195015359882162000341808978533838208186170369613353611154584386757474726515777197934001552708849 | 2781524090770880694698488015919590710969781000678818649436695448241538585518860049049925700532818064703323830215197482610012307794431409007869612354055144 | [
[
5.29017894,
0,
0
],
[
-0.00000749,
2.84855824,
0
],
[
-2.64511884,
-1.42434321,
5.70705419
]
] | [
[
-0.00022643,
2.13651683,
1.42676332
],
[
2.64527864,
-0.71230164,
4.28029042
],
[
0.00005616,
0.7121284,
0.92963243
],
[
2.64499594,
0.71208668,
4.77742143
],
[
-0.0000216,
-0.71214771,
3.78315953
],
[
2.64507358,
2.13636279,
... | [
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_6880"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1162703817629359883308564 | 11627038176293598833085642622072003935750975574904338394550549124910932752957481651533817679783839885389746255994804972980053470544394629566308505123948257 | 2025-04-16T17:47:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.249877 | [
[
21.64281316,
1.49590649,
21.58237885
],
[
49.84621121,
-97.37257231,
-45.21482923
],
[
65.54837716,
-20.8053803,
12.50990791
],
[
-47.66062071,
73.8297448,
43.84401729
],
[
1.56152511,
-45.95977058,
19.38700014
],
[
-28.848509,
... | [] | null | null | null | null | null | null | 118.415967 | 56.312311 | null | CO_7046911919331684416795860 | 7046911919331684416795860283594350602658927539760426268375919867424179429569992800476044043549436129650910081932923455720090603190041986337217019421085479 | 7978915851747295905304874882523028150726784888642673789288581014887381201067178972998197929036980418488702960825728000600229166702412294518282835329697254 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84967501,
6.746584,
1.12850901
],
[
3.68819297,
3.01060601,
1.25425698
],
[
-0.230416,
6.76220198,
1.247594
],
[
0.224275,
2.53475299,
1.00739701
],
[
5.8115722,
2.98493424,
3.70182881
],
[
-1.22390977,
-0.24529577,
3.52... | [
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_5735"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1162799652900362223963915 | 11627996529003622239639155060591772745679299022787714078800459606491967160326349506305321133556998293150848835121658531497744054473576297185555988319003448 | 2025-04-16T18:31:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.014086 | [
[
-40.06296935,
21.41428486,
42.63697545
],
[
-21.09117333,
8.36264397,
-24.00992346
],
[
65.1754726,
-9.43686078,
-26.81820871
],
[
6.46787679,
5.80212003,
46.26318053
],
[
18.30305172,
30.40668983,
-45.96075019
],
[
-2.09256756,
... | [] | null | null | null | null | null | null | 72.946879 | 45.291312 | null | CO_1232492660760413909861257 | 12324926607604139098612576723125057967260357931029446978092257145827465866244306209916683451365705877954422974973141785572842300348153897357971934479823267 | 8369924879574683752231363078909122940212275135775675500938170820445482487495666504077302284215737377478673095543781893862290590044381777528987885927269023 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86360902,
3.222781,
3.36059601
],
[
3.40234698,
2.216533,
5.79390101
],
[
4.35840602,
2.00266802,
1.51279901
],
[
0.94207097,
3.34645703,
7.84818599
],
[
1.80466498,
0.44391801,
1.27680802
],
[
3.326976,
5.22039898,
7.85... | [
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_2521"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1162664637871171169061687 | 11626646378711711690616872295911128133529816763457938287490718837993091513910586469629623443947781731115340077582821139795364834834060974797553380579255900 | 2025-04-16T15:23:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.882181 | [
[
-7.22151463,
3.39213601,
-26.64961812
],
[
22.29256935,
-7.95070005,
64.27122491
],
[
-24.80876459,
-12.80804974,
32.26630752
],
[
-13.85721928,
-1.21297474,
38.93323669
],
[
-18.67996507,
-5.03950597,
4.29007311
],
[
-5.93993373,... | [] | null | null | null | null | null | null | 106.357321 | 46.3661 | null | CO_4993335609737887462950977 | 4993335609737887462950977204742866261484150294438014404589846400937461468264040443649519878641870519142210518562609889327217893807437485269659480832602434 | 9224666257632709150154787269901843899134653199555115380652113087189069770095858637627327571567458415911942378939260024462013973596202498212846961941778695 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85055302,
6.61374199,
1.24947099
],
[
3.80676,
2.76070602,
1.26088497
],
[
0.29677599,
6.82299,
1.05058999
],
[
0.09583998,
2.89738298,
0.93678598
],
[
5.79286224,
2.92445325,
3.46748383
],
[
5.9349902,
-0.95692778,
3.52... | [
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_5522"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163463844806662199285314 | 11634638448066621992853148655521172376336186000427437221642640197041168023114200447485826571912832653659711367314152767608647970454911872624782079866080058 | 2025-04-16T16:56:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.511532 | [
[
55.57552745,
10.908329,
-39.31749629
],
[
14.41230816,
0.59993541,
-12.3669099
],
[
4.85682478,
-22.62924658,
9.43996016
],
[
-16.7928168,
-7.57623546,
1.44386771
],
[
31.96417786,
25.80890411,
9.57496129
],
[
18.39531927,
-5.... | [] | null | null | null | null | null | null | 87.009241 | 43.485655 | null | CO_3756348350871834800140214 | 3756348350871834800140214737619471867282831379841582638598276683198825038912981281209865172096939055980507303920199959658960221309208312484525897383117902 | 10723855855093572194901094952862005041635926485709803374052039149971499121403024420633351338338524886711069669097974434784410674988583004364517743795752963 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.915979,
3.67052898,
3.48983803
],
[
3.78119598,
2.235182,
6.029074
],
[
4.29505302,
2.47016098,
1.67864099
],
[
1.34938802,
2.456965,
7.86726399
],
[
1.51783202,
0.68543102,
1.17797698
],
[
3.07330002,
5.42785398,
7.8976... | [
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_1976"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163430997032035598219741 | 11634309970320355982197413962193415763976309868962525300962630932234774654010910545541813974786870151906571530815954508128142513943618129765864081144585207 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,950.874788 | [
[
6.98206505,
3.77165185,
-6.57435386
],
[
-6.98206505,
-3.77165185,
6.57435386
],
[
7.01070803,
-3.75786221,
6.56774231
],
[
-7.01070803,
3.75786221,
-6.56774231
],
[
6.98266669,
3.68327416,
6.56998834
],
[
-6.98266669,
-3.6832... | [] | null | null | null | null | null | null | 26.970029 | 18.962782 | null | CO_2171480324384470092167160 | 2171480324384470092167160791918346175258550710438786658508353285963228558643874045968236419261267578568694213500996316508846178066579450335166226755096494 | 3816560167637811699067897437432180198586537612574590696688600754673688976417588579881911825361856521323324683123221609380524697739150083489830188997738920 | [
[
6.30924225,
0,
0
],
[
0.00002666,
4.96321782,
0
],
[
0,
0,
10.0452856
]
] | [
[
2.28681267,
2.94119832,
3.72672931
],
[
4.02245629,
2.02201966,
6.31855634
],
[
5.44132483,
2.02202139,
1.29587338
],
[
0.86794413,
2.94119682,
8.74941238
],
[
2.28679946,
0.45958952,
1.29591366
],
[
4.0224695,
4.50362863,
... | [
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_3972"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163491790207349840354935 | 11634917902073498403549355033471155066861614399726933641182674874250277028192465959872079306153282741334182690679387620501306173369961542024539017166486757 | 2025-04-16T15:45:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.298504 | [
[
24.07592006,
5.88075168,
-4.84411244
],
[
6.39782952,
-4.01101735,
45.95115818
],
[
-21.97243828,
-22.85331112,
14.19749984
],
[
-12.52704211,
27.11439839,
14.16387555
],
[
-26.20575007,
-11.52891758,
13.27080085
],
[
10.21892445,... | [] | null | null | null | null | null | null | 46.567472 | 26.019749 | null | CO_6843775937911010257327846 | 6843775937911010257327846570916714131784179430749060838854912590369114928905179902946459959121289569988062099395396514414960766510739685848134958888261015 | 4120544354574025282559117176014095042775081825051889594961694020258973817131041240584589738921083894180958514605613916680359171847497836622383812870490248 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77832302,
6.674188,
1.24102802
],
[
3.81412599,
2.89703197,
1.17283501
],
[
0.02163901,
6.68168502,
1.215348
],
[
-0.02185999,
2.80824497,
1.01793203
],
[
5.66207222,
2.84363423,
3.64896083
],
[
5.69089322,
-1.06017778,
... | [
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_6068"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161167876791121033967841 | 11611678767911210339678413739100466372816815136000722702490930655173498452850790568101796869719998327378153763582683003330608968199612482260885064889354291 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,482.865775 | [
[
0.00297339,
-1.26395718,
-1.56900416
],
[
-2.99724192,
-0.00385504,
-1.46708147
],
[
0.00220385,
1.27876126,
-1.59220405
],
[
-0.64310274,
-0.0044077,
0.6170345
],
[
0.00271461,
0.03257502,
0.33732812
],
[
2.99670341,
0.000839... | [] | null | null | null | null | null | null | 4.344115 | 1.522813 | null | CO_9158757684694190013887396 | 9158757684694190013887396614760358786134272644624498104464175798992838201183407726849960717704450273899863839149409990778960160210011514369102522190741794 | 5717519631865378846117153659499121236715501246072243524437555009849378401572913753566247534805871425423472577883574028584090233382652856627457504233722498 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90151165,
4.65786993,
6.12023015
],
[
3.84890689,
6.65572531,
1.18480204
],
[
1.9014638,
1.04664779,
6.12046034
],
[
3.79560231,
2.85254712,
1.22355414
],
[
-1.90166636,
4.76271894,
6.05722108
],
[
-0.0458963,
6.65568192,
... | [
true,
true,
true
] | O31Ti16 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 47 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7813"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161137453999034568245959 | 1161137453999034568245959258752624059697517747784219257564615587164720691988820802352312779545627497577502105590700463708608881765197238364027030119314938 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.365926 | [
[
0.35099205,
32.13630158,
73.83355766
],
[
27.58582504,
4.64017643,
-60.76546857
],
[
3.87283984,
-7.93493051,
-53.12593018
],
[
-23.37088583,
19.62781383,
31.87412804
],
[
52.63459895,
-39.18520269,
-17.85762337
],
[
-30.37968389,... | [] | null | null | null | null | null | null | 89.594543 | 43.099733 | null | CO_7396979858920023196090579 | 7396979858920023196090579238990481586093148921637382693104812984171046497275632699949047184210919849805866996098253278332732842445479737321620002212871130 | 3245349792932659377902037936562341570900050815965985235627180712975588498724446030651695593843416414916159722555534261007416953709869249707940827515645185 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86378201,
3.24386099,
3.42413898
],
[
3.306322,
2.25677402,
5.86350698
],
[
4.30686701,
2.10199501,
1.54365301
],
[
0.90575597,
3.32622399,
7.83381899
],
[
1.90130602,
0.36969598,
1.26517099
],
[
3.40788599,
5.14360901,
... | [
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_2655"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161195863903791275021608 | 11611958639037912750216089914584943403412056511826655523600218546412463737340378222473983368721569781011315657502886799603582345668715131598453397651198152 | 2025-04-16T15:45:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.855758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-17.61259083,
-21.99404984
],
[
0,
17.61259083,
21.99404984
],
[
0,
17.61100958,
-21.98488477
],
[
0,
-17.61100958,
21.98488477
]
] | [] | null | null | null | null | null | null | 28.176969 | 18.781932 | null | CO_7153480151722746747426146 | 7153480151722746747426146138124724692587431069208241286800486787157139747971188637199105187545644361479245339386128787442695732815738261607761640055369692 | 3490306525274082304273211519748952134661107935110280200201761236910483593327461720386852862590784210440517535588219137684266400636310662375053041735251320 | [
[
3.22418345,
0,
0
],
[
0,
3.73394835,
0
],
[
0,
-0.00005891,
4.49399505
]
] | [
[
1.61209177,
1.86694457,
2.24699752
],
[
0,
0,
0
],
[
1.61209177,
0.72768,
0.87581343
],
[
1.61209177,
3.00620909,
3.61818157
],
[
0,
1.13924077,
3.12281195
],
[
0,
2.59464838,
1.3711831
]
] | [
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_1729"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161243488891533114946986 | 11612434888915331149469869805218337398391581476460947692197363449121734405157066669373684617419858920784092986046140070021738336987093061205217592496830524 | 2025-04-16T20:39:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.620372 | [
[
0.79727375,
23.73577229,
-18.43610098
],
[
7.5765854,
28.09556369,
-13.81421985
],
[
10.47710309,
-13.89413207,
70.94503856
],
[
30.81261677,
14.73519601,
-70.26645054
],
[
-1.33564857,
30.88506382,
-64.81985625
],
[
-12.28998522,... | [] | null | null | null | null | null | null | 105.614466 | 49.387201 | null | CO_4721183842169483268414110 | 4721183842169483268414110021762606063483446566106385836572775921478292512680799885300567844650867716261008576065690935759784430523914506953490578021024302 | 7839399039003992428471640656172617591404535228677476724985902472370278188729659565551680832240747290254943286153973577032572835060779478705692472594871873 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.76308043,
4.77892846,
6.13222461
],
[
3.74028,
6.613325,
1.34716902
],
[
1.88184246,
0.82269144,
5.9911966
],
[
3.86922398,
2.62968898,
1.31511897
],
[
-1.97789956,
4.82625845,
6.06478362
],
[
0.02017001,
6.70574798,
1.1... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7552"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1161056632412615895062244 | 11610566324126158950622440643786935396371056850191569373158215658506766521583877772098468345057117818093827352172393007166450274681605307039816746691542050 | 2025-04-16T19:57:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.713312 | [
[
57.34133143,
-62.33784477,
-94.42748101
],
[
51.78553132,
-5.53841422,
101.02433514
],
[
4.55871098,
-38.75399774,
-6.20262483
],
[
-53.05512044,
32.42490718,
-4.62020191
],
[
21.78033297,
23.18723918,
48.31293043
],
[
85.11746365... | [] | null | null | null | null | null | null | 126.848667 | 63.280168 | null | CO_9516000737462056821767321 | 9516000737462056821767321015900430424785196677377100671231036986636742901119471179276037543234241251900619562263473398621284320582106097838941628905451405 | 10252500183259264169983911544593295135482385833444670128046223586825580125970910632432184771714661205288137625817753646435649708667590600817275727282102793 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.69092499,
3.54714602,
3.41490198
],
[
3.59329202,
2.22000498,
5.92649002
],
[
4.22545801,
2.22386702,
1.65820798
],
[
1.08141102,
2.65193401,
7.82735101
],
[
1.77215698,
0.58776601,
1.040216
],
[
3.30130498,
0.03002901,
... | [
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_2268"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163700572032884077623243 | 11637005720328840776232439201802447904502675848731994265393161005983933931850990472477484955627641380861389278120632980474045751137843235089295553252589266 | 2025-04-16T17:29:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.341614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-22.26802604,
19.41903638
],
[
0,
22.26802604,
-19.41903638
],
[
0,
22.25921772,
19.39655705
],
[
0,
-22.25921772,
-19.39655705
]
] | [] | null | null | null | null | null | null | 29.545963 | 19.690172 | null | CO_1039416349138919737864857 | 10394163491389197378648575153753762043097316456447582424956676510760005761632418362034247212816587390059726207426758531303890943089561724831657426392340220 | 2561526508261993805987756955563677864934105760488927820527527286690303746931250188414834115402868006518647859891751203925699657240700330119659019231635270 | [
[
4.15131245,
0,
0
],
[
0,
2.46721835,
0
],
[
0,
-0.00009849,
5.62489218
]
] | [
[
2.07565623,
1.23355978,
2.81244583
],
[
0,
0,
0
],
[
2.07565623,
0.48080527,
1.09620855
],
[
2.07565623,
1.98631428,
4.52868312
],
[
0,
0.75271555,
3.90865563
],
[
0,
1.714404,
1.71623604
]
] | [
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_1819"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163736797656309691437891 | 11637367976563096914378913849899525712733489165441317196919185793077786722301498397840105986651465074934066321625106164102252516492716621313255602763208892 | 2025-04-16T18:26:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.728456 | [
[
0.0171761,
-0.0171761,
0
],
[
-0.0171761,
0.0171761,
0
],
[
-0.01309004,
-0.0167633,
-47.58678833
],
[
0.01309004,
0.0167633,
47.58678833
],
[
-0.0167633,
-0.01309004,
-47.58678833
],
[
0.0167633,
0.01309004,
47.58678833
... | [] | null | null | null | null | null | null | 47.586793 | 31.732626 | null | CO_1079847464697349611485013 | 10798474646973496114850136428589245395126878489189021539779219725190590863029911166323216532023177468202525932377864454981226526780639685963240606328175557 | 2968638288847617341223021471981152015070294981208810759427750021263929474052180434806972532205553217283600035011100017514178938963711904489827897220894036 | [
[
3.97542515,
0,
0
],
[
1.5290026,
3.66962616,
0
],
[
-2.75225078,
-1.83483768,
5.18229663
]
] | [
[
1.14664449,
2.7523609,
1.29557389
],
[
1.6055326,
-0.91757239,
3.88672204
],
[
0.38229198,
0.91740173,
0.84415365
],
[
2.36988493,
0.9173867,
4.33814233
],
[
-0.38225764,
-0.91737884,
3.43530185
],
[
3.13443449,
2.75216724,
... | [
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_6661"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163738654090752672298030 | 11637386540907526722980305997232554898174585515855815303768079575228123648787350431686541991610928724588575967761149626395192781689615966016953513042825165 | 2025-04-16T18:35:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,910.642558 | [
[
2.63854007,
-64.45112156,
10.00160453
],
[
-2.63854007,
64.45112156,
-10.00160453
],
[
-21.63900003,
-38.81583833,
16.62798329
],
[
21.63900003,
38.81583833,
-16.62798329
],
[
2.63854007,
-64.45112156,
-10.00160453
],
[
-2.6385400... | [] | null | null | null | null | null | null | 121.927796 | 75.973806 | null | CO_1236589201819354033006243 | 12365892018193540330062432021148827304601712378228604292190047819013253321520074755725081904061970961555798679979716536273038619717351563403600840141273202 | 2394337712792296322809732513689579417250488039671722754837806438872407342267167191547313269037645914191101654422770452303385614259233177480130933425496715 | [
[
6.50876075,
0,
0
],
[
3.25992877,
6.11230026,
0
],
[
0,
0,
12.05484811
]
] | [
[
4.29094352,
3.62214348,
4.47226269
],
[
5.47774617,
2.49015694,
7.58258555
],
[
6.94148507,
2.49015912,
1.55511327
],
[
2.82720482,
3.62214158,
10.49973504
],
[
2.66097938,
0.56599355,
1.55516162
],
[
7.10771043,
5.5463071,
... | [
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_3327"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163564622598954528980162 | 11635646225989545289801622678904572544532302549740688708743424876138758074570449391453265486385733768206390425210848147755241795579663702677543648337068003 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.808162 | [
[
-22.0721008,
-24.5717009,
22.90155092
],
[
24.62050044,
18.81770175,
5.51600509
],
[
18.8273218,
-0.24764919,
25.72859325
],
[
-22.62887596,
32.19670079,
16.20975653
],
[
12.82314063,
4.03020818,
-7.65597271
],
[
-5.48659938,
... | [] | null | null | null | null | null | null | 63.969758 | 30.467919 | null | CO_5898798140172851376501003 | 5898798140172851376501003879079766954350543295477654846620778142985543058193815109550919918489254698815562053276125602245821653306146713325589965064058413 | 6856358000545099796173371381569180116564032511199720367999184916346761469255383750379089375773832524298025632412999178517543723967984407230882696638318883 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49117299,
7.07316098,
2.21686601
],
[
4.428347,
2.24659598,
2.33275
],
[
1.521003,
6.92226498,
2.34310098
],
[
1.47560198,
2.218666,
2.26877703
],
[
2.97578498,
4.60246299,
0.085537
],
[
2.945907,
0.05892002,
0.03772298
... | [
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_116"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163842165148142441266511 | 11638421651481424412665114262617054116250382182618610603311036103188577162193596179258901248893853135379596825985938907089751424551544454775690958340162950 | 2025-04-16T16:46:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.487681 | [
[
25.27854713,
-28.21528508,
-13.59314285
],
[
14.58649586,
56.04514917,
31.30925831
],
[
-35.98773966,
-22.73977488,
14.18641066
],
[
-11.190624,
23.52418226,
29.7573184
],
[
-23.56604834,
14.58998708,
1.28415538
],
[
-36.55186789,... | [] | null | null | null | null | null | null | 99.906693 | 35.948411 | null | CO_4983089334446863353302898 | 498308933444686335330289824264191135733647431826020607470659005265205084301106276671629207870670814608376624648383690587393440668592314505345217997706774 | 10030238469433666971336999277957553671169880638372592408790237136011752813235381954519576408448866691685864764793230724742776315818464437613611612026028236 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.815129,
6.634379,
1.20513901
],
[
3.82468202,
2.72428201,
1.18955998
],
[
0.22973198,
6.73895401,
1.02611999
],
[
0.03213402,
2.83628301,
1.06187602
],
[
5.72540225,
2.8601462,
3.57503281
],
[
6.06255123,
-0.87401677,
3.... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5628"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163873289542955315862709 | 1163873289542955315862709040084448041273526269821818549493216668258536646394153734634434375653978625161048084660419873430179840980297420983997246562563013 | 2025-04-16T16:46:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.333317 | [
[
1.40558374,
20.11014789,
-34.39515792
],
[
-1.40558374,
-20.11014789,
34.39515792
],
[
1.43364602,
-20.11148425,
34.50469246
],
[
-1.43364602,
20.11148425,
-34.50469246
],
[
1.38057185,
20.12779257,
34.49121058
],
[
-1.38057185,
... | [] | null | null | null | null | null | null | 39.963745 | 29.793374 | null | CO_1284562925326270077261219 | 12845629253262700772612191749977244145506186280375551901754928109917055560113436800333577879892511408174409521529597228189755270752493354440888548741651957 | 10168375876515891312519666500717377013366011838029510277807615175152442951961722093062594686720203939244481132273227435470134479733134069906212289719750160 | [
[
6.01163648,
0,
0
],
[
0.0000254,
4.72910377,
0
],
[
0,
0,
9.57145137
]
] | [
[
2.17894415,
2.80246255,
3.55094019
],
[
3.83271778,
1.92664138,
6.02051123
],
[
5.18465856,
1.92664302,
1.23474728
],
[
0.82700337,
2.80246112,
8.33670425
],
[
2.17893156,
0.43791077,
1.23478565
],
[
3.83273037,
4.29119332,
... | [
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_3981"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1163856587046730904115287 | 11638565870467309041152878951803759831268394351613176513116089349645746798921549182102799118094119439904714045956935650393743326944890176146160970685305564 | 2025-04-16T16:06:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.733114 | [
[
-0.05753793,
0.05753793,
0
],
[
0.05753793,
-0.05753793,
0
],
[
-0.0068355,
-0.07069083,
-34.64433231
],
[
0.0068355,
0.07069083,
34.64433231
],
[
-0.07069083,
-0.0068355,
-34.64433231
],
[
0.07069083,
0.0068355,
34.644332... | [] | null | null | null | null | null | null | 34.644405 | 23.123394 | null | CO_5311837281615538836001590 | 5311837281615538836001590359726871785809081028998135157951827044830543055725605349559419702718853533746150217708595402355481006507567873976402605530819 | 11349789276580573464211985578969635074427150369118032175062172322468471933109015609508229176804269588844516224773461071903791055605173176346978656970490609 | [
[
4.44968341,
0,
0
],
[
-0.00000991,
4.44968341,
0
],
[
-2.2248766,
-2.22488155,
5.67878565
]
] | [
[
-0.00019595,
3.33743109,
1.41969626
],
[
2.22499273,
-1.11262936,
4.25908902
],
[
0.00004445,
1.11241329,
0.92502772
],
[
2.22475221,
1.11238831,
4.75375763
],
[
-0.00002513,
-1.11239398,
3.76442048
],
[
2.22482172,
3.33719552... | [
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_7195"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1164166131337803166318931 | 1164166131337803166318931783033800259964634030264888726612928783207559980782302270866871395128867511318810338137849316850598766039614037701139383296838406 | 2025-04-16T21:27:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.22809 | [
[
-9.51132256,
25.59394178,
-2.7715194
],
[
12.16790623,
-18.57050726,
16.42618093
],
[
11.487919,
4.21186105,
-14.59559099
],
[
-15.1490148,
-31.71219091,
-11.46142382
],
[
18.79978414,
-13.81990104,
3.90745762
],
[
0.22516987,
... | [] | null | null | null | null | null | null | 43.625551 | 24.373688 | null | CO_6615527334170138534466285 | 6615527334170138534466285441877834647252521863397591744287059769364359531921723487858429692836990268885624763585254208792417524052079112234100666911861250 | 10238529137749172076264004817068578445381912432160181146504189919565827259685901327970464791041764754824946040160973033733846931458358420741337551054999113 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47784799,
7.05457199,
2.199043
],
[
4.483983,
2.319463,
2.27109001
],
[
1.35695599,
7.02972299,
2.27867402
],
[
1.52908402,
2.33249499,
2.44659101
],
[
2.952088,
4.53297201,
0.16787201
],
[
2.97714602,
0.057105,
4.612660... | [
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_795"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1164329424744731566662517 | 11643294247447315666625171339964086136108134794252291228782675961520297866815351215970195932583904689836131538091286474850413386219999915489011901310909009 | 2025-04-16T17:21:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.794085 | [
[
7.23966299,
4.39606744,
-8.66911139
],
[
23.32946058,
16.29131286,
-16.19951389
],
[
-17.97071199,
37.01596243,
-21.31533583
],
[
7.4755653,
64.53569318,
3.95399725
],
[
5.1646563,
7.7635132,
-47.79650322
],
[
9.76754225,
3.50... | [] | null | null | null | null | null | null | 65.087432 | 39.63382 | null | CO_3430951954514487293772551 | 3430951954514487293772551462933304938722563143915662184417345341935527185026838167879980894819304586982807822423843868714235074807326585096448360143810008 | 4425895391915926064807921778627221891066141815513853470245800842075298177501789550807140587344359868792270321764978220897394512916336377918347533867087496 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86170298,
3.43680298,
3.29710903
],
[
3.42120199,
2.239787,
5.94294701
],
[
4.407176,
2.211541,
1.19136098
],
[
0.71257299,
3.14944,
8.05425502
],
[
1.82740198,
0.51024498,
1.328127
],
[
3.20042702,
4.98270102,
8.1203330... | [
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_2150"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6156349154263118689452445 | 6156349154263118689452445798806845426031154541878391958209693193617259733420082723213450561868137902170048485623907190132228781797980493263519157886096900 | 2025-04-16T20:32:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.890633 | [
[
-34.135853,
-11.11812089,
-26.14344062
],
[
1.40079127,
-28.09356991,
19.64350664
],
[
30.89994491,
22.06853284,
4.77412121
],
[
10.5998746,
-38.50348019,
16.15016169
],
[
39.05763163,
-1.62646509,
-13.42182377
],
[
-15.97925541,
... | [] | null | null | null | null | null | null | 58.456839 | 30.904134 | null | CO_7882975727737799944332556 | 7882975727737799944332556802147943360989235182688625156445392656359731854731311256719831715507935646674885437403775972400142040592682920534574832334672859 | 6447768447945397926261794979040769405934240606906498466325060671243445443274268616486574363831478955287063627353612465129358197068830114228467405254705819 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.460224,
7.03294197,
2.44339202
],
[
4.45416498,
2.34059702,
2.35258902
],
[
1.46214997,
6.97623502,
2.29133199
],
[
1.479889,
2.38460101,
2.26104299
],
[
2.93624999,
4.61934797,
0.03941698
],
[
2.95916902,
9.22926601,
4.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_125"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6162193320810607772414926 | 6162193320810607772414926565346687735678297241498230708613599185965783035473272258631657376032714508052950828857644678867065488115198934265404555612460950 | 2025-04-16T17:52:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.058764 | [
[
20.52712211,
-21.1433381,
12.37286375
],
[
-3.04436225,
32.7387135,
22.38613135
],
[
-25.87052783,
-37.15296441,
-6.95898435
],
[
10.20515576,
9.73025884,
2.62619862
],
[
-16.58368941,
-22.43064183,
9.66780245
],
[
-7.58215448,
... | [] | null | null | null | null | null | null | 53.116476 | 26.126574 | null | CO_7300649201286069729981668 | 7300649201286069729981668863605309135651209521266370154903526789121990926501416060170589156471246999104612409690156754078753189707306245712703088142631714 | 798565975726532458600292615531731216678704944315639533202484313597100584421873105233267858078884864471543616327875287497245794313800856480337205169324827 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.40773602,
6.95864999,
2.26832902
],
[
4.48805301,
2.25904498,
2.28322902
],
[
1.50500698,
7.02482498,
2.38610398
],
[
1.479607,
2.339368,
2.28398801
],
[
2.98101801,
4.64065101,
4.63208501
],
[
2.97685402,
9.29262202,
4.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_71"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6175368766919721908447423 | 6175368766919721908447423225160595540206383065184409711844154284299716227018595782989954713561129133968650961720459989639345568478256927818643847388380717 | 2025-04-16T16:03:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.065091 | [
[
0.06108494,
-0.05608947,
-0.03824887
],
[
-0.06108494,
0.05608947,
0.03824887
],
[
0.0004128,
0.01984853,
16.94537173
],
[
-0.0004128,
-0.01984853,
-16.94537173
],
[
0.01921886,
-0.00097961,
16.90249121
],
[
-0.01921886,
0.000... | [] | null | null | null | null | null | null | 16.945383 | 11.31307 | null | CO_7373451133965717346580861 | 7373451133965717346580861538220340190665071927394823639789786227920930537415896886130402599126057153414421033177149595702611170626105996594735190904629656 | 8126424892835183499662990354558464659790086089198359714540554837432888042725277105716817703717644344895440107816252773422188734147911932350824615124109596 | [
[
3.67118463,
0,
0
],
[
0.18343673,
3.66659891,
0
],
[
-1.92734327,
-1.83333046,
4.68671387
]
] | [
[
0.13742924,
2.75008841,
1.17167834
],
[
1.78984838,
-0.91682041,
3.51503527
],
[
0.0458978,
0.91664373,
0.76342737
],
[
1.88137966,
0.91662418,
3.9232863
],
[
-0.0458797,
-0.91662651,
3.1067843
],
[
1.97315716,
2.74989436,
... | [
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_6435"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6161334375425947801386064 | 6161334375425947801386064005929755940390774939741994683008200616523137455996978828426942890667177673435616641382037047599431470026721735263951780362150994 | 2025-04-16T20:41:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.634442 | [
[
15.22107,
-64.5175938,
26.61409093
],
[
-15.22107,
64.5175938,
-26.61409093
],
[
-37.87320163,
-16.98300507,
11.22176444
],
[
37.87320163,
16.98300507,
-11.22176444
],
[
15.22107,
-64.5175938,
-26.61409093
],
[
-15.22107,
64.5... | [] | null | null | null | null | null | null | 71.431861 | 50.55414 | null | CO_1313686960190690823080690 | 13136869601906908230806904442208218156280893485936496447754222695091989453906310327568311999679963722312573951310083853188793348335211284340361147600229110 | 13240004025297730489154418322805604553426964312576897209760397993044354106827583614264324872044048510487985231875922188207455136637850985928987851180773792 | [
[
5.65235266,
0,
0
],
[
1.76505878,
5.75104918,
0
],
[
0,
0,
10.23481929
]
] | [
[
3.09467815,
3.40806645,
3.79704496
],
[
4.3227332,
2.34298286,
6.43777439
],
[
5.5938762,
2.34298484,
1.32032382
],
[
1.82353524,
3.40806469,
8.91449564
],
[
2.21214889,
0.53254195,
1.32036486
],
[
5.20526248,
5.21850753,
... | [
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_3555"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6179356540726888503095928 | 6179356540726888503095928535981460291513470256167555363581295996693144457896388920753521127772990384796691223276199058490013999082917755828370941373556601 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.614017 | [
[
-30.06088917,
59.57176167,
-18.48056248
],
[
-73.38127994,
37.79195333,
-57.63019581
],
[
14.19595369,
8.07719381,
60.65171519
],
[
-23.02615567,
-42.85537974,
-4.78512631
],
[
43.15969229,
-10.49155043,
49.44018631
],
[
17.240735... | [] | null | null | null | null | null | null | 143.283693 | 69.734628 | null | CO_1318923270909319503674714 | 13189232709093195036747142467106361259295551643081928942711540895820537133822532146266966496059791106104194018733487747928594060227922676521100485691175530 | 7613400383277597216225319193637219669452758168992341569416161492891802661458810656700789581228997889678813854738537291550875835454682573699926053738480164 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.683781,
3.25859201,
3.24196299
],
[
4.09241698,
2.39392401,
6.10451203
],
[
4.21755999,
2.31924598,
1.38828397
],
[
1.69245199,
2.09818298,
8.10294901
],
[
1.50119299,
0.75611798,
1.24546602
],
[
3.27840298,
5.27925402,
... | [
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_2248"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6181049239828236342406722 | 6181049239828236342406722369807744507077210121328371626287422457869363140138617937868602518331688448624071064868695574749566698308296852815542696984629422 | 2025-04-16T20:33:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,949.887527 | [
[
-0.59976752,
-0.58893004,
1098.32564281
],
[
0.59976752,
0.58893004,
-1098.32564281
],
[
0.56136464,
0.56826299,
-881.68331952
],
[
-0.56136464,
-0.56826299,
881.68331952
],
[
-0.04087259,
0.01161382,
-36.29411592
],
[
0.04087259,... | [] | null | null | null | null | null | null | 1,098.325964 | 672.101262 | null | CO_9000273809373755867825456 | 9000273809373755867825456802583270716671782195638830829608363677419456385991509271602200507517077887523883217733361435342233295302109726051837730177806497 | 2696088569179746338626404392814999429587857976916750179330145967083681602684495959962389376236100363662427243142841928582219801750254033754594026477115152 | [
[
5.13425019,
0,
0
],
[
-0.00000709,
2.47204623,
0
],
[
-2.56715386,
-1.23609218,
5.53124002
]
] | [
[
-0.00021934,
1.85411664,
1.38280971
],
[
2.56730852,
-0.61816275,
4.14842962
],
[
0.00005463,
0.6179997,
0.90099367
],
[
2.56703439,
0.61795408,
4.63024572
],
[
-0.00002097,
-0.61802781,
3.66661358
],
[
2.56710994,
1.8539816,
... | [
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_7138"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6156574374490981671747830 | 6156574374490981671747830697233834333654492853419242954320882186693729119230235455148890560894320182634836371054770341036513211322017418093375189969528966 | 2025-04-16T17:27:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.239244 | [
[
13.31167344,
-17.4983128,
11.96327062
],
[
-13.31167344,
17.4983128,
-11.96327062
],
[
-18.05507382,
-9.21530078,
9.62432029
],
[
18.05507382,
9.21530078,
-9.62432029
],
[
13.31167344,
-17.4983128,
-11.96327062
],
[
-13.31167344,
... | [] | null | null | null | null | null | null | 25.030211 | 14.638777 | null | CO_1294487180888978362659440 | 12944871808889783626594408390763746212783503616261403770859554461464055607850848667012876313996296424423795291203423132966416243770393438475744580442811984 | 7988344468888579191729084403122473890128201629430279282671552757439329006462197389508205706873899175711483065755591933469430904210310292737806149950952585 | [
[
5.20813045,
0,
0
],
[
0.55294872,
5.51537686,
0
],
[
0,
0,
9.33310887
]
] | [
[
2.21537375,
3.26840725,
3.46251691
],
[
3.54570558,
2.24696966,
5.87059229
],
[
4.71694824,
2.24697153,
1.20400041
],
[
1.0441311,
3.26840565,
8.12910894
],
[
1.9388995,
0.51071887,
1.20403785
],
[
3.82217985,
5.00465825,
... | [
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_3172"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6147137965434204087250824 | 6147137965434204087250824864201684384401769645896925367892333402145283120359877108846730859693955526886156337126967089581326642819346745369668705173181147 | 2025-04-16T15:23:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.689357 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
6.94869954,
65.45832734
],
[
0,
-6.94869954,
-65.45832734
],
[
0,
-6.9556749,
65.47846267
],
[
0,
6.9556749,
-65.47846267
]
] | [] | null | null | null | null | null | null | 65.846872 | 43.890995 | null | CO_9460277733008966384489791 | 9460277733008966384489791843601399932059843016111077954398645404717958631564816180064901656667331044103459038034754426374624101148783725417774299460327956 | 522381573299801425740565303536386791710720155459186541523236452262522542513196361669302380050810849734760663149263613109631612292962236826924486648518286 | [
[
4.40571679,
0,
0
],
[
0,
3.32371399,
0
],
[
0,
-0.00008787,
5.82724278
]
] | [
[
2.20285834,
1.66181289,
2.91362145
],
[
0,
0,
0
],
[
2.20285834,
0.64772571,
1.13564382
],
[
2.20285834,
2.67590006,
4.69159908
],
[
0,
1.01405224,
4.04926647
],
[
0,
2.30957353,
1.77797643
]
] | [
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_1575"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6147992483356518401603763 | 6147992483356518401603763652703821122295877451948705859101493557334834061215864245258014822182176829187887686502690641447664117619428849301281422627902911 | 2025-04-16T20:32:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,888.774602 | [
[
10.22635452,
-13.52874166,
75.87789249
],
[
-10.22635452,
13.52874166,
-75.87789249
],
[
10.21693748,
13.5271185,
-75.89869261
],
[
-10.21693748,
-13.5271185,
75.89869261
],
[
10.22635452,
-13.52874166,
-75.87789249
],
[
-10.22635... | [] | null | null | null | null | null | null | 78.458108 | 74.026202 | null | CO_5068631159327382117513237 | 5068631159327382117513237679306269336448549543713333484043481426382284879143900868015336261073252336064020987816011370595556452907839427200366366630930110 | 3751243192963102785022941230735572190286234851513442346331450045434508608016883044967623561559183999660163171499765824299274295353490171782899319682282418 | [
[
8.9437004,
0,
0
],
[
0.00002994,
4.58312678,
0
],
[
0,
0,
13.51251009
]
] | [
[
3.24167912,
2.71595677,
5.01304487
],
[
5.70205142,
1.86717021,
8.49946536
],
[
7.71337622,
1.86717184,
1.74315626
],
[
1.23035438,
2.71595535,
11.76935417
],
[
3.24166421,
0.42439345,
1.74321045
],
[
5.70206639,
4.15873366,
... | [
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_4013"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6154021720211796707080749 | 6154021720211796707080749925253260940807085155066118198935234023945513084466784788860405575374179014336792112342769731949001009295662820564284879404935320 | 2025-04-16T16:28:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,928.759726 | [
[
7.21027851,
5.37147481,
46.2946641
],
[
-7.21027851,
-5.37147481,
-46.2946641
],
[
7.26272301,
-5.37575652,
-46.29088607
],
[
-7.26272301,
5.37575652,
46.29088607
],
[
7.21027851,
5.37147481,
-46.2946641
],
[
-7.21027851,
-5.3... | [] | null | null | null | null | null | null | 53.451402 | 50.212353 | null | CO_8181331993222458010807087 | 818133199322245801080708744136559930064979029977309226098002368960843141788354541548631741140684246586961917629599803371259087002180348171213413113797633 | 11703353104552451425271337449840897340760496943500117603595229242991412737037927718380349626450978010117233681480316614017955669185121917958941971075011389 | [
[
7.36768357,
0,
0
],
[
0.00002593,
4.22231571,
0
],
[
0,
0,
11.14668944
]
] | [
[
2.67044639,
2.50214051,
4.13534243
],
[
4.69726328,
1.72017555,
7.01134748
],
[
6.35416191,
1.72017704,
1.43795802
],
[
1.01354776,
2.50213914,
9.708732
],
[
2.67043354,
0.39098272,
1.43800269
],
[
4.69727613,
3.83133346,
... | [
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_4324"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6152581689129852666755725 | 6152581689129852666755725731288677372831544586378712029482489389471256336058453944253172097808955895642608680039065739515792466267824299255012624289658245 | 2025-04-16T16:50:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.322748 | [
[
-10.24775628,
-44.62631906,
39.07162427
],
[
24.57232377,
66.02681401,
6.04675366
],
[
20.07098255,
-43.70470642,
13.15825782
],
[
-11.64065597,
52.00558681,
-27.85558974
],
[
-13.74059047,
-1.42392829,
49.25577012
],
[
-23.424792... | [] | null | null | null | null | null | null | 84.023677 | 41.05807 | null | CO_3586784317331743545687786 | 358678431733174354568778672903682610943737215223934327652395786050927898693176939177463990816080423509037965102637803160163292693053790093918702197980143 | 2683714135702930861719503854210426865696669432652967777785112268328169748551785384646567049633327418270770722261134273688308198113198207002772857160399309 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83143501,
6.72640198,
1.03706401
],
[
3.85625501,
2.83632799,
1.27189101
],
[
-0.00067798,
6.68222801,
1.119232
],
[
0.07349198,
2.688025,
1.16659099
],
[
5.76885225,
2.73169425,
3.53279679
],
[
6.0355262,
-1.06789377,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5590"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6155005486507137350249681 | 6155005486507137350249681740574442023182131085794993499489219516258001798368938330253456210548733850287763810295168356769324155721474458797405168754837371 | 2025-04-16T15:45:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.326068 | [
[
-16.33520782,
30.0545715,
0.0357163
],
[
56.12081451,
-25.03082827,
15.59225345
],
[
21.72874209,
27.65757956,
-12.23938782
],
[
-44.40689297,
-0.59962738,
9.12029767
],
[
25.45859779,
-9.12795168,
-15.84524777
],
[
18.19503531,
... | [] | null | null | null | null | null | null | 84.131562 | 36.852738 | null | CO_5537633235266036779336123 | 553763323526603677933612328098033323592754709903557296524498757336072199350841447895775993591288922673065303123541913922103424240300385826425467351454120 | 7673871736129717121418104426164001562023950988238728388523347046485763830536048315395596138352537626791110466822660649231341038885263567792628877507252296 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47219701,
7.03073901,
2.27504201
],
[
4.41613401,
2.321604,
2.31100098
],
[
1.35572603,
7.00457098,
2.17119198
],
[
1.49083001,
2.30297003,
2.36647198
],
[
2.97431699,
4.562306,
0.21672798
],
[
2.98278398,
9.269492,
4.62... | [
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_737"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6173461433087657399473034 | 6173461433087657399473034926024499369101017133093427314955317629403449643390243181591739350720930892458361949139535271016680051492119999833935580795400346 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.087864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-152.88079512,
68.75506839,
83.30775791
],
[
152.88079512,
-68.75506839,
-83.30775791
],
[
152.83383588,
-68.69982519,
83.2387531
],
[
-152.83383588,
68.69982519,
-83.2387531
]
] | [] | null | null | null | null | null | null | 187.189688 | 124.763343 | null | CO_1392667813627718696769543 | 1392667813627718696769543580109208423362678956391600296811434855717933445473925105983846798390362472548846326484396514494686349312959708994998207028679108 | 3887814258515472861815767959830384442902953880471599315135195537013980084980762895133840932791063481117959242190212591176156342426109180228655515843165861 | [
[
2.84624493,
0,
0
],
[
1.51449223,
4.19460296,
0
],
[
-0.00000984,
-0.00005909,
4.53166251
]
] | [
[
2.18036365,
2.09727189,
2.26583125
],
[
0,
0,
0
],
[
1.71827275,
0.81745481,
0.88315429
],
[
2.64245455,
3.37708896,
3.64850827
],
[
0.46208677,
1.27979319,
3.14898645
],
[
1.0523957,
2.91475057,
1.38267611
]
] | [
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_1237"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6153191224308508794894707 | 6153191224308508794894707915693887921216775577804478284366798603914740155553987206872074824833141293296415537778274253267760950830141873056915668464805237 | 2025-04-16T16:04:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.686335 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
10.24341171,
6.8517236
],
[
0,
-10.24341171,
-6.8517236
],
[
0,
-10.24664387,
6.85294784
],
[
0,
10.24664387,
-6.85294784
]
] | [] | null | null | null | null | null | null | 12.327068 | 8.216923 | null | CO_1244499896069879031310268 | 12444998960698790313102681735509594123172967782002876362996202303670330538746690551456587969473971972786346332082016349590826367981417421305205621929755459 | 9183670967199593153452101757750325054532582222024541327759095216805803915219491461290334211281893482851953205388004803202429441664298054618008386709548950 | [
[
2.92824403,
0,
0
],
[
0,
4.15115593,
0
],
[
0,
-0.00005678,
4.38058898
]
] | [
[
1.46412202,
2.07554942,
2.19029449
],
[
0,
0,
0
],
[
1.46412202,
0.80898802,
0.85371226
],
[
1.46412202,
3.34211077,
3.52687666
],
[
0,
1.2665384,
3.04400764
],
[
0,
2.88456045,
1.33658129
]
] | [
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_1702"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6164155947999819427584238 | 6164155947999819427584238410109860147211441837921131022341709085778150788401126282824431681278098909382708701579056808256873756792928907210818437716099350 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.797139 | [
[
14.01325862,
45.76193537,
-16.86560645
],
[
-40.32121085,
18.77916608,
-20.06323057
],
[
7.8938688,
-5.58881596,
-17.37111944
],
[
-1.38685468,
-7.09860298,
20.2391881
],
[
17.08086266,
-0.05448754,
-13.20891128
],
[
-38.84117921,... | [] | null | null | null | null | null | null | 81.001577 | 33.465332 | null | CO_7791918221308669808971666 | 7791918221308669808971666510563833332838230750387112396995737757760420984464953722875872714137084341244046441763009081473968463797886600943703214847781516 | 1313262050470817384217797394948216021445504060879598971810285478489912553644288626628216173042549485721892172095085404787050621889421314496641116883458218 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.69634298,
3.25598402,
3.47442902
],
[
3.66789903,
2.16885698,
5.86245302
],
[
4.31804699,
2.28703697,
1.28452703
],
[
0.97115202,
3.19604601,
8.048168
],
[
1.74543099,
0.56316202,
1.29557799
],
[
3.26223201,
5.07526,
8.0... | [
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_2366"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_6171165918609127173310035 | 6171165918609127173310035121720010721431483880420993769147695593819150172799252344479692755176980281545209081431535313567559380232446289202819506309181072 | 2025-04-16T15:44:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.038578 | [
[
76.89656542,
-28.55703478,
-30.13207661
],
[
3.72670054,
39.73518426,
-11.10021036
],
[
-60.27013536,
25.63948793,
12.46123463
],
[
8.04920146,
-22.65401384,
24.07210012
],
[
4.05321922,
2.89574618,
-5.35222793
],
[
25.11176881,
... | [] | null | null | null | null | null | null | 87.38723 | 34.739007 | null | CO_8910377449449335797315956 | 8910377449449335797315956468281671832293583247588979769351979847472381867165835112196418389035383544527029074103228144741244000382468983973824045153779028 | 4485067880721150573505855735327090487348754414203934317333250844158518678367069618376941319738304543025179067061286068882244206827007980069402277037553096 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.67776998,
6.74328501,
1.30197802
],
[
3.828863,
2.89758999,
1.19957598
],
[
0.10677998,
6.52982199,
1.15522902
],
[
0.01140398,
2.79528601,
1.15616402
],
[
5.71724424,
2.73206224,
3.58718283
],
[
5.64513421,
-1.06748778,
... | [
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_5314"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1164802083847193210432257 | 11648020838471932104322573329489867137732033573732169821788220443132224939046443968061468855391901451168929047113960866466317157309989411501344077773536354 | 2025-04-16T17:17:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.375782 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-92.79363483,
44.80548808,
49.2623814
],
[
92.79363483,
-44.80548808,
-49.2623814
],
[
92.78314729,
-44.81097308,
49.26854532
],
[
-92.78314729,
44.81097308,
-49.26854532
]
] | [] | null | null | null | null | null | null | 114.21459 | 76.141824 | null | CO_9757464645642311111163798 | 9757464645642311111163798294807454029854757872893538247126658754833018601822201242321565785564182818772715986337196324025524429882662114819396494834972561 | 8173568014245139465451921032563624689543096580716909128939537832155511917135322222313543742993175123692423034184579333085755630647866450644680291747268642 | [
[
2.95166141,
0,
0
],
[
1.57058453,
4.34995863,
0
],
[
-0.0000102,
-0.00006128,
4.69950186
]
] | [
[
2.26111786,
2.17494862,
2.34975093
],
[
0,
0,
0
],
[
1.78191248,
0.84773092,
0.91586371
],
[
2.74032324,
3.50216633,
3.7836382
],
[
0.47920109,
1.32719294,
3.26561557
],
[
1.09137332,
3.02270429,
1.43388634
]
] | [
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_1235"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1164860497218843509758742 | 11648604972188435097587423352965855995363251779665157795469256249696691114137926280738560955306303138365123521007557948402662369319168718270291947425426566 | 2025-04-16T17:18:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.161951 | [
[
-24.49008878,
13.22971846,
-4.25538512
],
[
7.49157294,
10.35051137,
10.35091736
],
[
1.62175643,
4.74890633,
-57.23428048
],
[
11.60462483,
1.32119415,
22.70939663
],
[
4.01186389,
-4.95325513,
-91.57892482
],
[
-11.50701895,
... | [] | null | null | null | null | null | null | 91.800486 | 36.892786 | null | CO_1113166399583619931927242 | 11131663995836199319272422686084569206039652989790991450608636317416659628064945618987492522377141659917045859517040054247083540136292715042698052802156843 | 2241067982744356286165308280051969398945380500378515883624622502158049107293114182566508703898327056176007927496083080928893054942658279485474905951730153 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89997498,
3.47024402,
3.16754199
],
[
3.36196499,
2.14091002,
5.80971902
],
[
4.54534402,
2.23530302,
1.24467501
],
[
0.77165299,
3.08266598,
7.88699199
],
[
1.913185,
0.69184999,
1.33404198
],
[
3.31280098,
4.95112999,
... | [
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_2342"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1165026376678845068336430 | 11650263766788450683364308750914275191135685350207725809426194896278736273135715475911596444443078271291014581995923620991613147390735676030642692933055389 | 2025-04-16T16:10:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.533663 | [
[
8.30871645,
-10.0456535,
75.88919855
],
[
-8.30871645,
10.0456535,
-75.88919855
],
[
8.30227279,
10.04551336,
-75.90887239
],
[
-8.30227279,
-10.04551336,
75.90887239
],
[
8.30871645,
-10.0456535,
-75.88919855
],
[
-8.30871645,
... | [] | null | null | null | null | null | null | 77.019458 | 72.070576 | null | CO_7986595241192162431012483 | 7986595241192162431012483189801196613264306573779678921786649792988467388525947140521337902234333504998448640560074203564981373751401789707003550472716568 | 12403712237418293848891854068642335093462930420744042345964399289940934912943398553857612782474949452999381821822546182990829989426883291745743585413849150 | [
[
8.38471912,
0,
0
],
[
0.00002807,
4.29668135,
0
],
[
0,
0,
12.66797821
]
] | [
[
3.03907417,
2.54620947,
4.69972956
],
[
5.34567321,
1.75047207,
7.96824877
],
[
7.23129021,
1.7504736,
1.63420899
],
[
1.15345724,
2.54620814,
11.03376953
],
[
3.0390602,
0.39786886,
1.63425979
],
[
5.34568724,
3.89881281,
... | [
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_4001"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1165115779690197107213298 | 11651157796901971072132983620436186691652609918350749012786194103797663767626135719476428722077998361125144625128518438383952223338957306573709508466471564 | 2025-04-16T16:03:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.631917 | [
[
-2.30038663,
7.16469726,
28.70473437
],
[
-7.46164967,
-6.97187847,
12.64292914
],
[
1.57904381,
-13.96962952,
18.96281953
],
[
8.10165984,
10.66662658,
10.95864666
],
[
-31.29078804,
25.16521361,
10.7916161
],
[
-18.7639628,
... | [] | null | null | null | null | null | null | 67.572343 | 26.414747 | null | CO_1291224603293892250343622 | 12912246032938922503436222609660449143100805591973580621388617949565984705128308253561368084327553219819582465327879739187156253752961363939248695298986639 | 5780692795800570129971811709030378432409691411034719939236354799563328969457907179831577258599464007509410126184908998346480619522100107562666819971897711 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78728898,
6.63041801,
1.23750698
],
[
3.79204602,
2.893435,
1.18025699
],
[
0.02796099,
6.61759599,
1.17732498
],
[
0.05102798,
2.85944499,
1.135662
],
[
5.74511124,
2.78521624,
3.53879084
],
[
5.73014124,
-1.00874477,
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_4945"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166209369620225298287633 | 11662093696202252982876330240217794700583672396585100240074386298494509740025938024420144096286591361820047042904171933027321530885884919861448364332992306 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.391885 | [
[
-0.49029584,
-0.14529982,
0.94151722
],
[
-0.00392497,
1.0196803,
-0.63449034
],
[
-0.16418289,
-0.01585363,
0.09184088
],
[
0.0046175,
-0.46301017,
-0.43274403
],
[
0.49396883,
-0.14751755,
0.94426666
],
[
-0.00260277,
-0.384... | [] | null | null | null | null | null | null | 1.406176 | 0.615438 | null | CO_2629803736561655106567631 | 2629803736561655106567631161906560926445692533521723023618089862957078785485863319166187362078576079546945094023471830857751537648478112098686038735915794 | 8675294937677681741265608237918026952853165679340255674331804042996458743770833366986711348682169539872272402139000603914879826514559953784551011197331297 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.91997643,
4.73846378,
6.07070875
],
[
3.80314429,
6.64085501,
1.20917658
],
[
1.81805244,
0.95707075,
6.01645638
],
[
3.80300803,
2.87102074,
1.19129269
],
[
-1.92029174,
4.73840685,
6.07077448
],
[
0.00002069,
6.67532075,
... | [
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_7766"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166103903901633850583929 | 1166103903901633850583929057593152247875666523644782645643864700191951389483794711699327131947109438524898656087008889926611760694820809641143154243038463 | 2025-04-16T18:47:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.760617 | [
[
41.34082121,
19.10602054,
-33.24853624
],
[
-30.47796842,
5.54806909,
-1.8407836
],
[
-1.2592975,
-40.79347017,
-20.1130723
],
[
-6.07621515,
7.85914625,
7.04391979
],
[
46.97055847,
-2.69986311,
-22.44501244
],
[
-5.72274659,
... | [] | null | null | null | null | null | null | 59.598473 | 39.387416 | null | CO_4528527965994823926661964 | 4528527965994823926661964168436706782404181456564850635718602203079228057126283868109925763198245248645182034204090197997783487482048843240656995589310395 | 10862498003580119731218661984670198229117407746857383858136709881897767539341954848402097279527300073279966145996010508551481648905720293444056420613822393 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.75937301,
3.377336,
3.392491
],
[
3.78434601,
2.340487,
5.860309
],
[
4.25990501,
2.45513701,
1.23637502
],
[
0.84047201,
3.12745501,
8.10435302
],
[
1.734112,
0.568842,
1.184474
],
[
3.31550402,
4.905833,
7.83254901
]... | [
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_2435"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1165775528207414860165249 | 11657755282074148601652496548305846769062866705495132946011969138148010959755278114220278654452998688470009274731809232010160423182522633391011311570487020 | 2025-04-16T19:02:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,481.101993 | [
[
0,
-0.30604047,
-0.37629075
],
[
0,
0.23727349,
0.23727349
],
[
0,
0.39649602,
0.39649602
],
[
0,
-0.37629075,
-0.30604047
],
[
0,
0.14579643,
-0.78482726
],
[
0,
-0.62786464,
-0.62786464
],
[
0,
0.29073243,
... | [] | null | null | null | null | null | null | 0.887935 | 0.338351 | null | CO_1042432321188287190240115 | 10424323211882871902401159405244450456190694610592421409668074393011395140300536791543012635757125034114973056047107043211236238938476381355940122819432883 | 11687980009159982154438473870731245555821836177377217584285698925125947954148354320157895137371366926088955458125623277739410185507014824770949837820998988 | [
[
5.93188753,
0,
0
],
[
0,
9.29428401,
0
],
[
0,
-0.00005292,
9.29428401
]
] | [
[
4.44891576,
6.97639041,
6.94096792
],
[
4.44891576,
7.04889,
2.40176168
],
[
4.44891576,
2.4126169,
7.0597991
],
[
4.44891576,
2.29381266,
2.32928793
],
[
1.48297199,
6.93929389,
6.9785503
],
[
1.48297199,
7.02931701,
2.38... | [
true,
true,
true
] | O31Ti16 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 47 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7487"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166464995166519686088560 | 11664649951665196860885600145780056310912343371745160774917032203318680709209296069926040355968845009645446997549108563233770830141571242836965065014430770 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.920274 | [
[
49.6140102,
24.12321508,
-6.58922815
],
[
-32.29134036,
-29.82219525,
15.32614786
],
[
-44.18719423,
-4.0746909,
14.1253747
],
[
52.88154826,
-2.82789594,
5.70243629
],
[
-22.24362995,
-17.40385528,
31.31051058
],
[
22.48728424,
... | [] | null | null | null | null | null | null | 68.015542 | 40.73175 | null | CO_8184202164379332070749707 | 8184202164379332070749707780415768366610984045677117758195315115533694395673468692812390960782323493311912687017650387681420162608141875269082361884951728 | 4981469896020987420675861595035174861654539563705183623182924778084191468912194008440691052653818790318471541444609629439463368100980266489867970572984754 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.72908001,
6.571549,
1.27015298
],
[
3.83316002,
2.86808698,
1.10558701
],
[
0.04525698,
6.61798398,
1.30661102
],
[
0.02339598,
2.832213,
1.00191298
],
[
5.56164824,
2.91022923,
3.56219979
],
[
5.69328124,
-1.07324777,
3... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6316"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166384447671315606442045 | 11663844476713156064420454914359161097328164030796190816724559817281924593507973275687398196791547300352577764694810282619427818810322105180027151332770652 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.733744 | [
[
-0.09041364,
-0.11259881,
166.95199032
],
[
0.09041364,
0.11259881,
-166.95199032
],
[
0.03395328,
0.08507531,
-47.92281521
],
[
-0.03395328,
-0.08507531,
47.92281521
],
[
-0.06726981,
-0.00505125,
-47.25614877
],
[
0.06726981,
... | [] | null | null | null | null | null | null | 166.952053 | 87.377051 | null | CO_2705284345402397561616111 | 2705284345402397561616111263760210390721170365620155972061105318554133872135341265471684870175036159702260854114466936334168902672538710945121810365701858 | 3402022396576663913162535234055764355871360365807084356329181259670813318807551304110753745941547458047174069988841871828066726934327418191860183609485727 | [
[
4.59230135,
0,
0
],
[
-0.00000788,
3.39430989,
0
],
[
-2.29617878,
-1.69719934,
5.21365366
]
] | [
[
-0.00019832,
2.54585741,
1.30341311
],
[
2.29631279,
-0.84874686,
3.91023977
],
[
0.0000479,
0.84856944,
0.84926143
],
[
2.29606641,
0.84854105,
4.36439145
],
[
-0.00002055,
-0.84856617,
3.4560881
],
[
2.29613481,
2.54567655,
... | [
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_6816"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166395024566243944175554 | 11663950245662439441755543919225993835991574394657926757828989045602259351850128696078385861679461027110924968379433178998254970022987809213558081659766268 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.059092 | [
[
27.3153259,
-3.75686872,
-6.5652658
],
[
1.97494525,
-6.81816216,
-23.66354919
],
[
-26.94041368,
-8.89565244,
-3.98247233
],
[
-6.64168653,
13.42302706,
0.63192947
],
[
-51.24152456,
9.56201792,
7.60873347
],
[
1.34149738,
-1... | [] | null | null | null | null | null | null | 53.087794 | 25.818812 | null | CO_1089099668661446823055235 | 10890996686614468230552359757509781241133899617457397042685008754692827683186718375640899236292001674455874207244541152907833858441481234925694558180904645 | 13280548437600683338538950491667656069755543752543358237079112620789060625126136600879379331445662079365814423464383721215194180007290396781348974338851047 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43799401,
6.964151,
2.38950098
],
[
4.48277399,
2.33997899,
2.375498
],
[
1.47261303,
6.96593797,
2.274223
],
[
1.54805201,
2.30083501,
2.31983501
],
[
2.98522899,
4.619946,
4.58555202
],
[
2.965491,
9.269084,
0.01215203... | [
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_156"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166351718338094225951938 | 11663517183380942259519381041380120438738969860113882984889473440543152787990590826834853365204491956931670974658661647072566972422022917550210827163850220 | 2025-04-16T17:17:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.957795 | [
[
6.89207836,
21.84487403,
6.69876268
],
[
29.99624988,
-38.39105608,
23.55686232
],
[
-16.39290657,
-14.65260429,
0.1345603
],
[
-24.84388632,
-27.86148753,
9.26112693
],
[
-17.93626891,
21.52279108,
-10.8603692
],
[
29.09445094,
... | [] | null | null | null | null | null | null | 77.035421 | 38.23199 | null | CO_1105723279346105214936199 | 11057232793461052149361993702917708823415476385881949815351697210701643503228501846168557608359369474984082348203958024798462010867624159382721951871994133 | 12971450861518784251724079003138681687559924665457264713415479570034186634621820449488665356265195495130353161421590882819336249079907871714929569093175916 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46533099,
7.01730399,
2.28317001
],
[
4.448309,
2.298818,
2.27025301
],
[
1.36970398,
7.217275,
2.21087101
],
[
1.47670801,
2.29928198,
2.36878899
],
[
3.10848999,
4.43214898,
0.15185498
],
[
2.94603802,
9.21229699,
4.55... | [
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_690"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166737638897535794551574 | 11667376388975357945515741473408569053703480174012595914364877488524773401827802850235620867614882042427159544441443601806803044256240751577673443582905078 | 2025-04-16T20:32:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.431372 | [
[
-25.2576281,
-38.89368657,
47.04895937
],
[
-21.9681914,
-0.24787994,
-30.96493386
],
[
-1.88528727,
5.17503173,
-55.38333125
],
[
-14.3103226,
52.6531182,
63.57826628
],
[
4.98802693,
-19.24846589,
-37.23130953
],
[
-18.30715139,... | [] | null | null | null | null | null | null | 83.781455 | 43.220426 | null | CO_5292380787898893525157017 | 5292380787898893525157017553384221281973210760342724058948871075779979177846248029493034207333631349713131399748654344646625032982301956394253809459138779 | 7803582845546375473970978763346414037373036901748487486603479328520091988012870062083579529998220183125923153918160924088795668499818358549241494524369451 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86444301,
3.32199401,
3.45868002
],
[
3.424533,
2.21206399,
5.75592598
],
[
4.40435199,
2.07933602,
1.513186
],
[
0.863752,
3.352389,
7.67241998
],
[
1.95013099,
0.38675999,
1.32626101
],
[
3.22202401,
5.11641602,
7.9106... | [
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_2769"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1166671468777045493970708 | 1166671468777045493970708029528172736484805340200437033046434152036153209007638599554626678540643943155072742849998658379627243068172045962041911569188148 | 2025-04-16T17:06:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.94236 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-89.32097816,
46.79640587,
50.14661974
],
[
89.32097816,
-46.79640587,
-50.14661974
],
[
89.30381621,
-46.79076685,
50.13580349
],
[
-89.30381621,
46.79076685,
-50.13580349
]
] | [] | null | null | null | null | null | null | 112.618046 | 75.071773 | null | CO_9047935951927188705469874 | 9047935951927188705469874087416393662795753831287609483410004440342360160278856105260380358590865294373339608236000169662976724790427515588923935851171473 | 3676213533319239201677982002163762797966810885424600056237065029378540199219887802735733847819583297863831429297848636222419769694246687061632313916030740 | [
[
3.05618788,
0,
0
],
[
2.05103135,
4.32710624,
0
],
[
-0.0000134,
-0.00006435,
4.92091481
]
] | [
[
2.55360281,
2.16352097,
2.4604573
],
[
0,
0,
0
],
[
1.92780706,
0.84327679,
0.95901379
],
[
3.17939852,
3.48376516,
3.9619008
],
[
0.62579015,
1.32021821,
3.4194721
],
[
1.42522768,
3.0068236,
1.50144249
]
] | [
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_1304"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1167112379136190594194174 | 11671123791361905941941745455420642822805372665296918272625909984258291215887805472708681860465048117535942086606828960384434795843147172293397074192741928 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.098627 | [
[
33.93111916,
8.32416435,
-0.68284198
],
[
27.55827351,
-2.79483112,
22.0613055
],
[
-34.17251354,
50.8994739,
22.24646347
],
[
-12.38880854,
-46.69086624,
15.43655697
],
[
-1.28924173,
-11.85466672,
-20.98943975
],
[
19.7726448,
... | [] | null | null | null | null | null | null | 65.218266 | 27.851218 | null | CO_1233596587340753937432603 | 12335965873407539374326030579791608145955000024990554375254050597349281110495307016253339400233888879408875952336060740895100326146509880774543940751778385 | 7260339700108067589534618810827245631926800927661898183628878643060017974307589989489790107981836626704452999661933273360036003142571059863294089626547708 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.799771,
6.64092101,
1.23738098
],
[
3.698563,
2.79549403,
1.075636
],
[
0.05204998,
6.600428,
1.23639798
],
[
0.047138,
2.909592,
1.08091301
],
[
5.55054425,
2.91247125,
3.65621982
],
[
5.68825623,
-1.00845679,
3.6397248... | [
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_6114"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1167230142889571800289928 | 11672301428895718002899284725741502100582267053323502620585423968492348014131798569875792954436106918826255055623986537967939120746983077687845367995871556 | 2025-04-16T17:13:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.97967 | [
[
-72.76096428,
20.83968325,
47.31463801
],
[
24.49773572,
-36.82271669,
-26.9905844
],
[
94.55409341,
-49.09202098,
-13.00356218
],
[
-16.39886043,
86.98275546,
37.86090209
],
[
45.4728329,
-27.04707959,
5.78642015
],
[
-19.0137388... | [] | null | null | null | null | null | null | 107.32938 | 58.027216 | null | CO_2585433972915998521770963 | 2585433972915998521770963846004563344241666483816194074580824734965602772674527002590657680394857053200560775984197693000330872562645265208785175764346941 | 2946557826410222801333524688668658745580465639562137024975611444279082308359184697981830455373842514597361619950481807978846970929695938533678217090445825 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.91525399,
6.807241,
1.03110499
],
[
3.80648102,
2.96533002,
1.24451101
],
[
-0.157563,
6.632412,
1.24686998
],
[
0.01405997,
2.61841798,
1.24318802
],
[
5.55450821,
2.77838821,
3.73978479
],
[
5.71307025,
-1.01287076,
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_5102"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |