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_1081931811289066670183433
|
1081931811289066670183433222453849373587032384077373156793133221738753591546326807366184585712615997919635694878673053794488343135964694563489245349944430
| 2025-04-16T17:32:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.660805
|
[
[
-3.30762016,
16.03162998,
2.46206471
],
[
-41.77266264,
-9.79947345,
-0.31647196
],
[
22.07078567,
5.21863308,
-32.41606375
],
[
-6.22274629,
24.5819087,
6.22762991
],
[
-36.09621785,
3.94723876,
-56.44231676
],
[
31.4164562,
-22.43176838,
19.7829786
],
[
17.32385217,
59.74779621,
-56.89690338
],
[
11.0996645,
3.28931778,
0.97035612
],
[
-2.89478072,
-14.18689339,
41.20606471
],
[
-24.71059216,
-17.72425928,
5.16310308
],
[
5.71354642,
-5.78128482,
20.88858755
],
[
51.00439801,
24.68392201,
-31.5685703
],
[
-67.00667126,
-14.26309751,
17.9296296
],
[
-12.09525646,
10.47072256,
32.80283496
],
[
3.86847404,
-42.67681237,
39.61884933
],
[
22.56811267,
-29.91042599,
23.89316186
],
[
1.3988813,
-29.41834617,
3.22821897
],
[
4.86807478,
55.71353707,
35.35088466
],
[
12.49520179,
-2.20611795,
-79.31697386
],
[
13.21329095,
8.65723144,
3.40069236
],
[
-9.6626742,
-3.25217424,
15.57273363
],
[
6.72847616,
-20.69128405,
-11.5404895
]
] |
[] | null | null | null | null | null | null | 84.304049
| 42.680552
| null |
CO_8385577959220526839888086
|
8385577959220526839888086173864617569920399351403863733078496430601428556615939232169015457829311081049365968225211696285669224617790107211373175518032139
|
6532160349772617696307732204913668723945858104442380353746365023257101303276779541520469791003597548966373488924741026585264176610510370653936233936721804
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.80264299,
3.38642102,
3.22153003
],
[
3.73539902,
2.361608,
5.94103901
],
[
4.29754899,
2.23916099,
1.19868098
],
[
0.81966698,
3.20683498,
8.192815
],
[
1.78947097,
0.49541902,
1.34627598
],
[
3.16687999,
5.10160001,
7.942796
],
[
0.62585799,
0.119972,
6.06951902
],
[
4.38592101,
4.99917997,
3.45579801
],
[
3.42374098,
3.48120302,
4.35609102
],
[
0.99582099,
2.03286399,
0.26219399
],
[
4.323354,
3.66195398,
9.00665601
],
[
3.30519099,
0.84516502,
0.18528602
],
[
1.670749,
4.84654202,
8.95722001
],
[
4.42142298,
0.881321,
4.70833902
],
[
0.97013102,
4.838625,
4.29770002
],
[
0.03960098,
3.61566399,
2.27170099
],
[
0.250195,
2.22080901,
6.607387
],
[
2.67528803,
1.84489599,
2.27669399
],
[
2.59980698,
3.22996903,
7.46848602
],
[
5.15280902,
0.69454101,
2.07939401
],
[
2.48455699,
0.61173599,
6.43675702
],
[
2.70598099,
4.78279802,
2.39136898
]
] |
[
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_2110"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1081935367795219904600269
|
10819353677952199046002697877919107646357400446305598220860741546791571363542751737354088803689901444161080910436171124228087003115015129945611109860771568
| 2025-04-16T16:55:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,942.698014
|
[
[
49.81473471,
-97.97951112,
27.64987656
],
[
-49.81473471,
97.97951112,
-27.64987656
],
[
-111.30725506,
-5.39897056,
29.25149765
],
[
111.30725506,
5.39897056,
-29.25149765
],
[
49.81473471,
-97.97951112,
-27.64987656
],
[
-49.81473471,
97.97951112,
27.64987656
],
[
111.30725506,
5.39897056,
29.25149765
],
[
-111.30725506,
-5.39897056,
-29.25149765
],
[
29.36299113,
48.5302294,
-31.69355981
],
[
-29.36299113,
-48.5302294,
31.69355981
],
[
22.87079498,
-25.83045989,
21.06989756
],
[
-22.87079498,
25.83045989,
-21.06989756
],
[
-29.36299113,
-48.5302294,
-31.69355981
],
[
29.36299113,
48.5302294,
31.69355981
],
[
-22.87079498,
25.83045989,
21.06989756
],
[
22.87079498,
-25.83045989,
-21.06989756
],
[
15.13905217,
34.0030696,
32.91455947
],
[
-15.13905217,
-34.0030696,
-32.91455947
],
[
41.40098967,
17.51574061,
-4.40478488
],
[
-41.40098967,
-17.51574061,
4.40478488
],
[
15.13905217,
34.0030696,
-32.91455947
],
[
-15.13905217,
-34.0030696,
32.91455947
],
[
-41.40098967,
-17.51574061,
-4.40478488
],
[
41.40098967,
17.51574061,
4.40478488
]
] |
[] | null | null | null | null | null | null | 115.213298
| 71.468439
| null |
CO_9986240372426093947612239
|
9986240372426093947612239157196305889911056989658652923650079394672188371078009017726516189408106690767427160886629226520586030994959450771127281940045983
|
12049555644190629762724039811302788602393556000082681865111932862162984392789796262653404120358199583862801923768780564196075610490263545041446888742641111
|
[
[
5.54388422,
0,
0
],
[
2.52725027,
5.33173157,
0
],
[
0,
0,
10.19651323
]
] |
[
[
3.5070375,
3.15957916,
3.78283366
],
[
4.5640968,
2.17215234,
6.41367963
],
[
5.81084687,
2.17215414,
1.31538226
],
[
2.26028753,
3.15957756,
8.8811312
],
[
2.24341249,
0.49371346,
1.31542312
],
[
5.82772184,
4.8380182,
8.88109033
],
[
0.99666239,
0.4937115,
6.41363876
],
[
7.074472,
4.83802015,
3.78287458
],
[
2.64456208,
1.8773933,
5.20320266
],
[
5.42657222,
3.4543382,
4.99331068
],
[
1.90719812,
1.87741484,
0.10497884
],
[
6.16393626,
3.45431676,
10.09153423
],
[
4.16294719,
0.78847239,
0.10494571
],
[
3.90818712,
4.54325916,
10.0915673
],
[
4.90031122,
0.78845089,
5.20323573
],
[
3.17082304,
4.54328067,
4.99327756
],
[
1.73863897,
3.24306141,
2.75433261
],
[
6.33249527,
2.0886701,
7.44218073
],
[
3.96338499,
2.08862048,
2.34395646
],
[
4.10774931,
3.24311102,
7.85255666
],
[
0.47501393,
0.57719555,
2.34392389
],
[
7.59612031,
4.75453596,
7.85258923
],
[
2.84412427,
0.57724516,
7.44221319
],
[
5.22701003,
4.75448634,
2.75430004
]
] |
[
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_3450"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1082392722500603098284214
|
10823927225006030982842142563802837592874497640354372985518194416096382111232103825914160201242577179031061297074444400405772369621708252225436492554414389
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.976427
|
[
[
7.55245488,
-26.14469996,
16.73919677
],
[
-7.55245488,
26.14469996,
-16.73919677
],
[
-10.16284206,
-2.83357687,
-0.46014862
],
[
10.16284206,
2.83357687,
0.46014862
],
[
7.55245488,
-26.14469996,
-16.73919677
],
[
-7.55245488,
26.14469996,
16.73919677
],
[
10.16284206,
2.83357687,
-0.46014862
],
[
-10.16284206,
-2.83357687,
0.46014862
],
[
23.24984224,
26.28006491,
-7.46793931
],
[
-23.24984224,
-26.28006491,
7.46793931
],
[
-12.81809645,
6.46454666,
9.50669799
],
[
12.81809645,
-6.46454666,
-9.50669799
],
[
-23.24984224,
-26.28006491,
-7.46793931
],
[
23.24984224,
26.28006491,
7.46793931
],
[
12.81809645,
-6.46454666,
9.50669799
],
[
-12.81809645,
6.46454666,
-9.50669799
],
[
2.89263292,
5.99112596,
9.24217365
],
[
-2.89263292,
-5.99112596,
-9.24217365
],
[
13.06603925,
11.04871744,
-1.98243818
],
[
-13.06603925,
-11.04871744,
1.98243818
],
[
2.89263292,
5.99112596,
-9.24217365
],
[
-2.89263292,
-5.99112596,
9.24217365
],
[
-13.06603925,
-11.04871744,
-1.98243818
],
[
13.06603925,
11.04871744,
1.98243818
]
] |
[] | null | null | null | null | null | null | 35.874324
| 20.702714
| null |
CO_5376836505815716241690155
|
5376836505815716241690155932030032606001719573904422645163827267159492786206903880622648552829767611661178544425712594825759076683196582343792490375222670
|
7981001683936239833553821652831020835808685557166143871863448400618643508562389990157397163863910392234830239704359165244710037907792488254889181888460838
|
[
[
5.44133032,
0,
0
],
[
0.57770762,
5.76233404,
0
],
[
0,
0,
9.75100927
]
] |
[
[
2.31456959,
3.41475385,
3.61755498
],
[
3.70446852,
2.34758024,
6.13345463
],
[
4.92815488,
2.34758219,
1.25791087
],
[
1.09088324,
3.41475217,
8.4930989
],
[
2.02571589,
0.53358688,
1.25794999
],
[
3.99332223,
5.22874743,
8.49305978
],
[
0.80202947,
0.53358476,
6.13341556
],
[
5.21700859,
5.2287495,
3.6175941
],
[
1.92563614,
2.02901579,
4.97586552
],
[
4.09340197,
3.73331835,
4.77514409
],
[
1.20190461,
2.02903909,
0.10039211
],
[
4.81713356,
3.7332951,
9.65061727
],
[
3.80454826,
0.85215116,
0.10036049
],
[
2.21448985,
4.91018298,
9.65064889
],
[
4.52827985,
0.85212791,
4.97589719
],
[
1.4907582,
4.91020623,
4.77511247
],
[
0.54909062,
3.50497834,
2.63399094
],
[
5.46994744,
2.2573558,
7.11701867
],
[
3.14467989,
2.25730214,
2.24154487
],
[
2.87435822,
3.50503195,
7.50946462
],
[
0.26023691,
0.62381115,
2.2415137
],
[
5.75880114,
5.13852294,
7.50949574
],
[
2.58550451,
0.62386481,
7.11704978
],
[
3.4335336,
5.13846933,
2.63395982
]
] |
[
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_3131"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1031610582958761418289086
|
10316105829587614182890865150759164206540789850930842900648921365830381631561190435094305431341430906716940226585733332994319492808212311394647116679996776
| 2025-04-16T20:56:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,038.849895
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-1.31692632,
-0.99079949
],
[
0,
-0.47325281,
0.47325281
],
[
0,
-1.28594643,
1.28594643
],
[
0,
0.99079949,
1.31692632
],
[
0,
-0.99079949,
-1.31692632
],
[
0,
1.28594643,
-1.28594643
],
[
0,
0.47325281,
-0.47325281
],
[
0,
1.31692632,
0.99079949
],
[
0,
0.88557442,
0.88557442
],
[
0.94372107,
-0.13965373,
0.67595042
],
[
-0.94372107,
0.67595042,
-0.13965373
],
[
0,
-0.41623271,
-0.41623271
],
[
0,
0.88557442,
0.88557442
],
[
-0.94372107,
-0.13965373,
0.67595042
],
[
0.94372107,
0.67595042,
-0.13965373
],
[
0,
-0.41623271,
-0.41623271
],
[
0,
-0.88557442,
-0.88557442
],
[
-0.94372107,
0.13965373,
-0.67595042
],
[
0.94372107,
-0.67595042,
0.13965373
],
[
0,
0.41623271,
0.41623271
],
[
0,
-0.88557442,
-0.88557442
],
[
0.94372107,
0.13965373,
-0.67595042
],
[
-0.94372107,
-0.67595042,
0.13965373
],
[
0,
0.41623271,
0.41623271
],
[
0,
-1.05331847,
1.05331847
],
[
0,
0.36561436,
0.71645212
],
[
0,
-0.71645212,
-0.36561436
],
[
0,
0.98075958,
-0.98075958
],
[
0,
0.47423922,
-0.47423922
],
[
0,
0.41956284,
0.76203337
],
[
0,
-0.76203337,
-0.41956284
],
[
0,
-0.47423922,
0.47423922
],
[
0,
-0.41956284,
-0.76203337
],
[
0,
0.76203337,
0.41956284
],
[
0,
1.05331847,
-1.05331847
],
[
0,
-0.36561436,
-0.71645212
],
[
0,
0.71645212,
0.36561436
],
[
0,
-0.98075958,
0.98075958
]
] |
[] | null | null | null | null | null | null | 1.818603
| 0.914721
| null |
CO_8741448460222978201461901
|
8741448460222978201461901028821028256137839462882502025557571226464451674397947763403955779306532237776932642059242599639993204737717259752137380955800293
|
1104335204725622919248172039155057604449517166473035203385721077154486884758680698118198276381235945852993446976204830473800367165835583240930412027222813
|
[
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] |
[
[
4.44891576,
6.970693,
6.970693
],
[
4.44891576,
6.97070623,
2.323551
],
[
4.44891576,
2.323551,
6.97070623
],
[
4.44891576,
2.32356423,
2.32356423
],
[
1.48297199,
6.970693,
6.970693
],
[
1.48297199,
6.97070623,
2.323551
],
[
1.48297199,
2.323551,
6.97070623
],
[
1.48297199,
2.32356423,
2.32356423
],
[
2.96594376,
4.64955484,
4.64391066
],
[
2.96594376,
4.768578,
-0.12144922
],
[
2.96594376,
0.04406376,
4.60306502
],
[
2.96594376,
0.00321812,
-0.00242607
],
[
0,
4.64391066,
4.64955484
],
[
0,
4.60306502,
0.04406376
],
[
0,
-0.12144922,
4.768578
],
[
0,
-0.00242607,
0.00321812
],
[
4.44891576,
5.55406543,
5.55406543
],
[
4.41282301,
5.48646573,
0.95659354
],
[
4.4850085,
0.95659354,
5.48646573
],
[
4.44891576,
0.94065156,
0.94065156
],
[
1.48297199,
5.55406543,
5.55406543
],
[
1.51906474,
5.48646573,
0.95659354
],
[
1.44687925,
0.95659354,
5.48646573
],
[
1.48297199,
0.94065156,
0.94065156
],
[
4.44891576,
8.38732063,
8.38732063
],
[
4.4850085,
8.45494679,
3.69050851
],
[
4.41282301,
3.69050851,
8.45494679
],
[
4.44891576,
3.70647695,
3.70647695
],
[
1.48297199,
8.38732063,
8.38732063
],
[
1.44687925,
8.45494679,
3.69050851
],
[
1.51906474,
3.69050851,
8.45494679
],
[
1.48297199,
3.70647695,
3.70647695
],
[
2.96594376,
6.06849789,
7.87288812
],
[
2.96594376,
6.08773749,
3.25850228
],
[
2.96594376,
1.38859972,
7.85367498
],
[
2.96594376,
1.45199079,
3.19513768
],
[
0,
6.03415634,
7.90722968
],
[
0,
6.06934598,
3.24279858
],
[
0,
1.40430343,
7.8720665
],
[
2.96594376,
7.90722968,
6.03415634
],
[
2.96594376,
7.8720665,
1.40430343
],
[
2.96594376,
3.24279858,
6.06934598
],
[
0,
7.87288812,
6.06849789
],
[
0,
7.85367498,
1.38859972
],
[
0,
3.25850228,
6.08773749
],
[
0,
3.19513768,
1.45199079
]
] |
[
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_7465"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1031663081999300683596662
|
10316630819993006835966627689573965885151909897958294284042326460326962302211187366756871680471521987887404658845284789354647483728045161633551370324772196
| 2025-04-16T21:51:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.880284
|
[
[
18.63853981,
-5.17077805,
5.05887177
],
[
11.60582812,
3.69362184,
10.84551587
],
[
-18.78174762,
-8.67899729,
3.29967934
],
[
-8.77032713,
6.23987341,
6.22344589
],
[
15.02769855,
1.94173376,
-3.0510089
],
[
28.07249687,
-9.14130758,
-14.99691458
],
[
-21.00648986,
12.36635724,
-13.55686
],
[
-31.02002304,
-1.13504977,
-5.69287938
],
[
-19.68965443,
-9.02177531,
-21.4991784
],
[
-3.04206751,
-12.20134875,
-11.78949572
],
[
5.46419026,
-4.78350315,
-14.10961196
],
[
-6.15344079,
30.52590727,
35.30773121
],
[
-18.16627342,
-0.67716786,
-11.14828907
],
[
-12.7181327,
17.61455685,
2.47730281
],
[
23.97912562,
0.42592949,
-20.61317703
],
[
19.47748371,
11.39225112,
-2.42710407
],
[
28.56743824,
-9.5074746,
-7.62551065
],
[
3.47728125,
13.40083481,
-4.23641116
],
[
8.28178044,
-7.78628641,
12.67262166
],
[
-8.31351572,
-14.32046728,
34.55491216
],
[
-8.94955928,
-47.58924416,
33.16410448
],
[
8.67719916,
51.08921454,
-26.81918124
],
[
-14.65784438,
-18.67688664,
13.96145059
]
] |
[] | null | null | null | null | null | null | 58.69147
| 27.45137
| null |
CO_1034060983128939527374066
|
10340609831289395273740662000834801915349817222986811457890940030331005300123235498179507839567602283590183463739019705260312812435220878080092817541570561
|
184930472740066190733750490751561817317707554831467297501839469318441434821763686829428846067404696793859698584295508555319797080918034794789961942587248
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47571498,
6.98405499,
2.32263801
],
[
4.418778,
2.353198,
2.27560701
],
[
1.45129702,
7.01379798,
2.27954102
],
[
1.46270402,
2.33577298,
2.321167
],
[
2.927083,
4.57740401,
0.05843397
],
[
2.96341102,
0.03505498,
0.05738202
],
[
5.92955502,
4.65279298,
0.03042801
],
[
0.050184,
0.02336302,
4.535315
],
[
4.49836498,
5.56265902,
1.031242
],
[
4.42629797,
0.98004701,
0.91032902
],
[
1.55925199,
5.60540501,
0.95048299
],
[
1.49132299,
0.84356198,
0.82584402
],
[
4.51657403,
8.32512201,
3.81717601
],
[
4.48282601,
3.69116499,
3.738403
],
[
1.40798598,
8.26703402,
3.83828902
],
[
1.47220799,
3.71802502,
3.747231
],
[
2.845178,
1.43382301,
3.241197
],
[
0.05390199,
5.96929401,
3.26574702
],
[
5.90903802,
1.38195501,
3.13368602
],
[
3.016415,
7.87772302,
1.388123
],
[
2.98778799,
3.38867399,
1.387803
],
[
5.91445399,
7.73398901,
1.49157498
],
[
0.08184599,
3.28016498,
1.36762198
]
] |
[
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_764"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1082407632396995765195765
|
10824076323969957651957652669940553898606503942572329258995492770841944024861679781432529256237735523540526974908210442089591303671659761190639239263963993
| 2025-04-16T16:10:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.550619
|
[
[
13.13526801,
1.86988835,
-20.36546498
],
[
-16.0152656,
2.67866408,
-11.40242382
],
[
-29.60595969,
40.25228305,
-27.32892697
],
[
13.64937926,
-82.1919621,
46.31039174
],
[
-10.79873841,
12.87125444,
-26.13347799
],
[
19.25667257,
1.27613074,
57.8542813
],
[
-27.13312771,
-20.04319292,
-13.47544354
],
[
-21.79312232,
6.61658375,
21.50825966
],
[
-16.19804475,
-54.98698218,
18.38062703
],
[
1.29300588,
11.35104981,
-0.56216928
],
[
1.1546885,
66.16651699,
33.07830861
],
[
23.12937254,
8.76166575,
70.63242871
],
[
28.76565141,
-38.60370952,
-46.76101148
],
[
8.06492229,
21.23272315,
-13.8849387
],
[
-19.69833677,
43.45420983,
-4.8161062
],
[
9.21723197,
-8.14232263,
24.92492482
],
[
18.64818053,
-10.93837118,
-16.37673104
],
[
-24.15418789,
10.29382733,
-39.46832329
],
[
-12.52022048,
-11.35382728,
13.96772635
],
[
-15.53877355,
0.35268514,
-42.92160001
],
[
37.85233159,
24.13489203,
-12.68522897
],
[
51.07281505,
0.95507611,
-2.95190585
],
[
-31.7837495,
-26.00708219,
-7.52320346
]
] |
[] | null | null | null | null | null | null | 95.323012
| 44.684328
| null |
CO_4106025303812806413834580
|
4106025303812806413834580548168189077761263389995792593128130879653997694866498382298434965803026517335009938998925955387344593985127288888149251451498106
|
6413269052077935481918254124166483432241830540948837528125492058526083922561079823732853517614160323308530805686573787797592106906598029828384483831210174
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76587598,
6.75871301,
1.34736899
],
[
3.78573198,
2.97264198,
1.196582
],
[
0.01293701,
6.56793599,
1.25640702
],
[
-0.07499299,
2.86244299,
0.99048498
],
[
5.68872121,
2.68025123,
3.60939779
],
[
5.67661623,
-1.19581977,
3.54118679
],
[
2.12613523,
3.01453224,
3.69825581
],
[
1.89273621,
-0.9107648,
3.6819018
],
[
4.097026,
4.94717799,
0.83205402
],
[
3.61737498,
1.012701,
0.81026202
],
[
-0.22554598,
4.57932498,
0.67951799
],
[
-0.07207003,
0.85461898,
0.56567402
],
[
5.49172022,
4.65200424,
4.17098583
],
[
5.85365825,
0.8460652,
3.96894082
],
[
2.04014721,
4.78948423,
4.1615978
],
[
1.70672723,
1.10120622,
3.99183684
],
[
3.8432182,
2.84260525,
3.23571679
],
[
3.79065725,
-0.91885279,
3.38758579
],
[
0.04127323,
-1.08902477,
3.20970683
],
[
5.71523199,
6.80110101,
1.74356998
],
[
5.66235501,
2.57411701,
1.64477598
],
[
1.819512,
6.57969801,
1.64359797
],
[
1.953569,
3.28100098,
1.72333202
]
] |
[
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_6337"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1082495333457980496384020
|
10824953334579804963840202940492505601827573310225914664572980027335135726553536226079719962011673393228225425489033616049545246895038528469941928161641223
| 2025-04-16T15:43:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.97025
|
[
[
25.18397776,
10.6045204,
-36.40546247
],
[
1.64947585,
-7.14576521,
10.08546947
],
[
-15.24128235,
-3.57014364,
47.360576
],
[
-4.10534181,
12.38025899,
13.59080621
],
[
-11.11227888,
15.94561016,
-7.90105424
],
[
6.72476806,
-22.00262034,
10.72234543
],
[
12.26346228,
-23.50327739,
-14.51752615
],
[
5.85255661,
47.8679429,
-17.38691701
],
[
-3.15062951,
26.51045419,
-9.24591685
],
[
-19.59286707,
-19.39169465,
36.73748736
],
[
19.3479186,
11.17970271,
-3.16713404
],
[
25.67885627,
-4.88299805,
-0.59113389
],
[
-1.99991524,
4.42466851,
-55.29922848
],
[
11.16140033,
-12.95160721,
-10.47132421
],
[
-25.82499557,
1.78511373,
3.32097633
],
[
5.2192486,
-24.81164001,
-18.91968023
],
[
13.47417032,
-1.63356617,
-11.57316221
],
[
6.73897077,
3.39620084,
15.52435396
],
[
19.34411255,
5.20725001,
19.84281099
],
[
-22.09737174,
-13.26763154,
5.65796064
],
[
-42.10782882,
8.55730307,
5.51298953
],
[
-7.40640648,
-14.6980873,
17.12276357
]
] |
[] | null | null | null | null | null | null | 55.511999
| 30.341181
| null |
CO_7729255500020316804274991
|
7729255500020316804274991872545627833959172794574268396258861764643643757083826541512056340341299046476684615916098165717201737592994549400808565040941414
|
7941376299785065104590649279813599461967372850698462113427008277545834621574741193826897648181891751529559279734244129035603812935814359088171878906549920
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.84174598,
6.57890001,
1.20908201
],
[
3.76202701,
2.86582502,
1.16745
],
[
0.17693698,
6.67911501,
1.02799401
],
[
-0.078908,
2.83180299,
1.17022098
],
[
5.67284325,
2.83509421,
3.6206698
],
[
6.04347222,
-0.85543878,
3.64753983
],
[
1.83089725,
2.83892424,
3.62481183
],
[
1.50331922,
-1.13663479,
3.80501584
],
[
3.81430099,
4.733749,
0.84425298
],
[
4.11554498,
1.01673201,
0.65062798
],
[
-0.15280199,
4.80303,
0.76003501
],
[
-0.29397299,
0.967002,
0.77163103
],
[
5.96616123,
4.81259223,
4.08627482
],
[
5.6880762,
0.9860102,
4.02744883
],
[
2.12069921,
4.72070225,
4.09556479
],
[
1.61044825,
1.02004821,
4.1023618
],
[
3.74064021,
2.78620522,
3.25321081
],
[
-0.03646179,
2.86927425,
3.13354579
],
[
5.62040898,
6.602375,
1.82681602
],
[
5.69841198,
3.052146,
1.633354
],
[
2.13493101,
6.62183697,
1.961152
],
[
1.87232701,
2.95464599,
1.55454702
]
] |
[
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_5637"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1082546411027348719615296
|
10825464110273487196152964114472313221566622879966721151409118924986863666371193644330177582732240135861422070150504257851477901165970459417748696576745208
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.549918
|
[
[
-34.88967942,
-3.47329342,
-27.00213536
],
[
16.22081061,
9.40262069,
-24.55395118
],
[
11.56529131,
-37.55172741,
-17.84431619
],
[
-46.71685066,
41.58126401,
4.79117132
],
[
-22.96588218,
41.45751996,
-23.83810778
],
[
55.13443687,
25.98416911,
41.21775554
],
[
7.31764402,
-8.2829489,
-32.01872826
],
[
34.5973309,
30.63506384,
10.28943351
],
[
36.92507994,
-38.23778768,
45.0124255
],
[
-36.50944207,
-6.14999148,
-15.78975967
],
[
-6.13552318,
-19.50840755,
-15.54590266
],
[
13.55229829,
-14.68256239,
-15.26762352
],
[
-42.40627133,
11.72706763,
71.69279248
],
[
28.32451185,
14.42426484,
-4.78608497
],
[
-57.36838608,
-2.41867343,
1.37161658
],
[
9.52680557,
-10.79554107,
3.59147546
],
[
10.99322254,
-35.66551658,
17.4760294
],
[
18.06959817,
52.15318844,
42.22977501
],
[
8.90406211,
-72.50880263,
-58.73306947
],
[
22.24507814,
-7.01000162,
6.47301213
],
[
-8.57727051,
32.1963231,
23.69891583
],
[
-17.80686489,
-3.27623482,
-32.46471634
]
] |
[] | null | null | null | null | null | null | 93.735704
| 47.493492
| null |
CO_2313356409149901491748086
|
2313356409149901491748086489672146813035862481662143122214541633553399091179552758234363143583360243586062938034308566722376262480151468812483272869247342
|
11512936272300317702369487786288295485961200967631527554226684237196640641248294867984855402624808308093501838820969688544961121734886349566956426263468578
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.96141998,
3.37029397,
3.256711
],
[
3.48613902,
2.20886501,
5.85721501
],
[
4.35680499,
2.351086,
1.27514201
],
[
0.88158898,
3.08088699,
8.03938599
],
[
1.81521402,
0.39255601,
1.19374302
],
[
3.23569102,
4.96403202,
8.04913999
],
[
0.87672198,
0.168912,
6.23829401
],
[
4.35966599,
5.02409898,
3.48738502
],
[
3.26674801,
3.621769,
4.47460799
],
[
1.05919901,
2.03434902,
0.26002902
],
[
4.31331001,
3.69185499,
9.08302798
],
[
3.38424901,
0.91006099,
0.10493601
],
[
1.56722198,
4.79210498,
8.80796398
],
[
3.72232602,
0.81862599,
4.62176499
],
[
1.13661399,
4.99564301,
4.57923502
],
[
0.10358698,
3.45961301,
2.57419199
],
[
0.10978698,
2.17406398,
6.41856999
],
[
2.60837399,
1.88753498,
2.17127898
],
[
2.17201099,
3.94621102,
6.888447
],
[
5.14734997,
0.67149201,
2.08678302
],
[
2.56595699,
0.86508002,
6.77442402
],
[
2.81518201,
4.765235,
2.37456501
]
] |
[
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_2353"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1031915868301629043118086
|
10319158683016290431180865694929838581964492445726542778904421948269424226700095844427769281000005929173242832813069611639515567176402569351731168683174278
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,031.581908
|
[
[
-7.67895572,
-34.78502851,
-17.80418538
],
[
-8.56252221,
-33.04030437,
-9.6648922
],
[
-55.76737398,
9.58074017,
48.66052922
],
[
-36.6942501,
-14.53008448,
24.37675526
],
[
29.48111712,
30.72254599,
-54.46586046
],
[
2.79401967,
19.26025467,
-75.9262093
],
[
45.27327657,
-12.89725274,
-9.33794658
],
[
53.89243411,
0.50676526,
27.45076785
],
[
58.22817227,
39.10081991,
54.83732364
],
[
-29.97785662,
3.57042338,
26.60024496
],
[
-31.43918016,
-36.18660346,
66.05632476
],
[
42.09972717,
8.23875298,
9.22349358
],
[
-36.19831525,
-3.31943018,
27.49130465
],
[
19.10038152,
11.93035981,
38.65210334
],
[
-21.03242531,
-6.43765256,
45.90343621
],
[
-0.87361094,
0.43395439,
-37.84763708
],
[
17.78947191,
26.16911021,
15.36162634
],
[
-5.87351754,
13.12232464,
13.93486452
],
[
-28.32269957,
41.68369719,
-16.06173503
],
[
1.99298178,
-28.78013386,
-30.76835092
],
[
-25.27066235,
14.3103577,
37.13566967
],
[
-22.25457927,
19.48082799,
17.57406903
],
[
-27.53158268,
-24.61184585,
-32.01413879
],
[
-16.21209317,
-48.0284177,
6.57490679
],
[
0.22626131,
-13.30718873,
-6.86468057
],
[
-33.44263533,
40.89856897,
27.05447483
],
[
-11.55611917,
-4.62509234,
0.85388812
],
[
-1.61082126,
-16.40490516,
-48.37938852
],
[
-26.46200459,
-6.33862652,
-41.46622325
],
[
4.92885903,
33.09184655,
-15.41290238
],
[
5.99514182,
23.01912425,
-18.99094495
],
[
36.33746529,
-1.56026577,
6.40598722
],
[
-4.31490295,
7.86782151,
-12.0570495
],
[
19.76208053,
-15.89584517,
63.37833906
],
[
-41.39255903,
-6.6804184,
-32.55144284
],
[
-23.76543678,
-15.96536073,
-24.99630138
],
[
-26.63346353,
17.21081254,
-14.90569657
],
[
34.25609196,
-9.36394488,
60.1563749
],
[
90.69515533,
-20.29254935,
-5.18456089
],
[
-24.43876375,
23.37164122,
15.3238602
],
[
47.42649531,
2.83638236,
-28.630776
],
[
25.06046474,
-33.08355578,
45.11027628
],
[
0.4818233,
-19.08147043,
28.86069643
],
[
-2.79774165,
-0.89681055,
-21.84739979
],
[
-1.91572838,
3.40283335,
-71.99680407
],
[
16.19839442,
16.3028007,
-79.8021975
]
] |
[] | null | null | null | null | null | null | 93.082106
| 48.863278
| null |
CO_2629208317631919913701819
|
2629208317631919913701819514242894738891430717959374353055002512990291502542980632626218747046314355075744291992877571549414645183772251742376469954154985
|
2671369107752667085928340579184116081777825168917119856425383069850071120041641888683049152950445864958015663893159153800400927138458481861896433169823949
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.88714646,
4.82994745,
6.18590965
],
[
3.79636098,
7.03008003,
1.10875599
],
[
2.14611443,
0.73357546,
5.96907763
],
[
3.688189,
2.90294399,
1.29572802
],
[
-1.95702955,
4.33412646,
6.19838765
],
[
-0.04202699,
6.75211697,
1.34405502
],
[
-1.83100155,
0.64140447,
6.00740361
],
[
7.17905199,
3.05985002,
1.00761699
],
[
3.82940847,
1.15310146,
8.48731564
],
[
5.78694699,
2.69887002,
3.65099599
],
[
4.04464947,
-2.65766753,
8.46037961
],
[
5.376944,
-1.19281399,
3.50908097
],
[
0.17274944,
1.15981244,
8.38509161
],
[
1.76658199,
2.61965001,
3.56989799
],
[
0.21422243,
-2.50147854,
8.32974163
],
[
1.66461398,
-1.20538301,
3.66447297
],
[
1.90264045,
-1.07867554,
5.59124962
],
[
3.83811698,
1.15421999,
0.68820401
],
[
-1.55007653,
2.51232546,
5.73744262
],
[
-0.01765198,
4.89715402,
0.87240601
],
[
-1.77168453,
-1.10788454,
5.46108964
],
[
-0.07371698,
1.087968,
0.76890899
],
[
-3.48469453,
3.02660647,
9.03037463
],
[
5.43037799,
4.64057698,
4.19140403
],
[
3.91148043,
-0.77143153,
8.90160565
],
[
5.961194,
0.67631102,
3.81294402
],
[
0.27697846,
3.01768545,
8.90365965
],
[
1.96617897,
4.546489,
4.34246302
],
[
0.33197644,
-0.64902653,
9.18391261
],
[
1.59447202,
0.73072102,
4.13459701
],
[
2.07877244,
0.94583046,
8.10362964
],
[
3.66466602,
2.56489102,
3.244584
],
[
1.99457447,
-2.68465256,
8.23358261
],
[
3.62537101,
-0.78987298,
2.99692201
],
[
-1.64056854,
1.07415647,
8.4972666
],
[
-0.10101099,
3.09068598,
3.43931001
],
[
-1.72455156,
-2.85999756,
8.12019463
],
[
-0.20809498,
6.319662,
3.086603
],
[
3.67816443,
4.60894842,
6.59890561
],
[
5.54241402,
6.37529901,
1.45780098
],
[
3.89807843,
0.85798444,
6.55842762
],
[
5.43558901,
3.55421201,
1.480035
],
[
0.00868644,
4.84804647,
6.39807665
],
[
1.815425,
6.67389098,
1.72014198
],
[
0.10068343,
0.61430547,
6.7024076
],
[
1.70126702,
2.89745299,
1.83306999
]
] |
[
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_7632"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032078990111800411495618
|
10320789901118004114956186958800816699788347330750296647408634398898999325721673316858070953503003410269315855346188396662454053676034008035659412516619677
| 2025-04-16T15:44:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.207937
|
[
[
15.62566794,
16.95441788,
-26.44042079
],
[
-18.55091071,
14.7060352,
-10.75518631
],
[
-24.61376997,
15.25750006,
-6.03804329
],
[
34.98099566,
43.13000685,
-20.43591798
],
[
16.60434258,
-19.97827417,
-43.82110421
],
[
-23.80067743,
2.58429771,
21.58947313
],
[
6.84401352,
22.67136464,
4.15621921
],
[
3.50134156,
-20.71411304,
-14.0795208
],
[
25.84783871,
-15.31985822,
64.22341886
],
[
20.6536088,
-12.42147445,
-30.67078722
],
[
11.9086854,
-6.48521371,
-7.72957407
],
[
28.93829977,
19.79941999,
-44.97582074
],
[
-41.82012583,
-9.17307796,
-7.25592261
],
[
-14.12286309,
5.3854465,
17.54502033
],
[
-27.96836352,
-20.80239984,
43.34193973
],
[
-57.39180284,
-9.37430643,
23.88950274
],
[
8.31236849,
-2.51448826,
5.10527834
],
[
-10.96741308,
-11.99795154,
25.58979314
],
[
-3.2352923,
-26.35726252,
-27.73360164
],
[
-2.65648571,
-18.36139402,
43.98500737
],
[
28.47964124,
5.18841593,
-0.40727744
],
[
23.43091415,
27.82290968,
-9.08247547
]
] |
[] | null | null | null | null | null | null | 70.904558
| 38.315352
| null |
CO_1064001278128909108087588
|
10640012781289091080875889302364882452362662912558012078133475850365878391385406278819450132183337031164087010509255843133655006435226269321084975592527334
|
103715532679146628680342025955713834251630562332962425056759940951494175713408241470952906745688218891017309102426096192289150533857547014840951135227828
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.93005501,
3.48799601,
3.31249898
],
[
3.48088302,
2.17164702,
5.935615
],
[
4.49525998,
2.25952399,
1.24673102
],
[
0.62364899,
3.14254201,
8.14772201
],
[
1.867108,
0.621558,
1.37331
],
[
3.17624002,
5.00216998,
8.09263
],
[
0.59791902,
0.16735903,
5.92171198
],
[
4.526848,
4.98075799,
3.41450599
],
[
3.54615402,
3.38154502,
4.24887601
],
[
0.85972401,
1.92626599,
0.18683899
],
[
4.18733201,
3.64442499,
9.045626
],
[
3.40927597,
0.78077801,
0.24481698
],
[
1.70911001,
4.69587103,
9.17674702
],
[
4.31182498,
0.793877,
4.71949397
],
[
1.199551,
5.009473,
4.21601802
],
[
0.45960002,
3.559923,
2.17059898
],
[
5.006894,
1.82362598,
6.89789499
],
[
2.74899199,
2.19039,
2.05603698
],
[
2.20738199,
3.64212502,
7.02912899
],
[
0.07634303,
0.73715201,
2.058767
],
[
2.24291502,
0.82998398,
6.640179
],
[
2.83043301,
4.80195403,
2.38605699
]
] |
[
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_2158"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032000065553550850254689
|
10320000655535508502546897987908120635237310570194993374407350919250626730315074127698964296761222505511735874564977697320184640248488139555129552639875418
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.551739
|
[
[
0.01892497,
-0.01892497,
0
],
[
-0.01892497,
0.01892497,
0
],
[
-0.00204983,
0.00899717,
7.00001069
],
[
0.00204983,
-0.00899717,
-7.00001069
],
[
0.00899717,
-0.00204983,
7.00001069
],
[
-0.00899717,
0.00204983,
-7.00001069
]
] |
[] | null | null | null | null | null | null | 7.000017
| 4.675599
| null |
CO_2730396470832646280962904
|
2730396470832646280962904516749093712343148169596309448878580878899328322681976385207580845880517206464082819747979058410675850078333956296860243800602556
|
6735071072028142781151725164329611851817335592003134694965971947892766347109930091356587938634136789328301136027481618240659378159647210578879343196920685
|
[
[
3.74610099,
0,
0
],
[
-0.00000834,
3.74610099,
0
],
[
-1.87307987,
-1.87308404,
4.78085801
]
] |
[
[
-0.00016497,
2.80971763,
1.19521437
],
[
1.87317764,
-0.93670079,
3.58564332
],
[
0.00003742,
0.93651888,
0.77876265
],
[
1.87297515,
0.93649785,
4.00209509
],
[
-0.00002116,
-0.93650262,
3.1691916
],
[
1.87303367,
2.80951931,
1.61166614
]
] |
[
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_7261"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5174154109790205462110356
|
5174154109790205462110356010574381473279514922954938734420232797279957077020356625247614617405117868313294373851195665872862396466900681416388698098250473
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.643481
|
[
[
-3.17121275,
-47.98235372,
21.0125697
],
[
3.17121275,
47.98235372,
-21.0125697
],
[
0.57632273,
-6.1733383,
-7.11241385
],
[
-0.57632273,
6.1733383,
7.11241385
],
[
-3.17121275,
-47.98235372,
-21.0125697
],
[
3.17121275,
47.98235372,
21.0125697
],
[
-0.57632273,
6.1733383,
-7.11241385
],
[
0.57632273,
-6.1733383,
7.11241385
],
[
47.3112589,
51.90903047,
-14.17987611
],
[
-47.3112589,
-51.90903047,
14.17987611
],
[
-23.86435098,
9.76670278,
20.6831405
],
[
23.86435098,
-9.76670278,
-20.6831405
],
[
-47.3112589,
-51.90903047,
-14.17987611
],
[
47.3112589,
51.90903047,
14.17987611
],
[
23.86435098,
-9.76670278,
20.6831405
],
[
-23.86435098,
9.76670278,
-20.6831405
],
[
12.51955598,
32.42853826,
37.67776619
],
[
-12.51955598,
-32.42853826,
-37.67776619
],
[
18.19614064,
37.81962378,
15.20219401
],
[
-18.19614064,
-37.81962378,
-15.20219401
],
[
12.51955598,
32.42853826,
-37.67776619
],
[
-12.51955598,
-32.42853826,
37.67776619
],
[
-18.19614064,
-37.81962378,
15.20219401
],
[
18.19614064,
37.81962378,
-15.20219401
]
] |
[] | null | null | null | null | null | null | 71.651738
| 43.753672
| null |
CO_4047088551513022938997727
|
4047088551513022938997727848286332381603450514679374124843608893811689793634723824815046122697393353857563575789310921836988716331027369553273410519795489
|
1751673920786761997314355392723887928044318603206042642285809930090114119740894876316411290023746687641240117103928991478857830020554732195935823137090950
|
[
[
6.18986802,
0,
0
],
[
1.30456522,
6.45743153,
0
],
[
0,
0,
11.13486461
]
] |
[
[
3.01661349,
3.82666795,
4.13095549
],
[
4.47781946,
2.63076374,
7.00390956
],
[
5.86984263,
2.63076606,
1.43643254
],
[
1.62459034,
3.82666588,
9.69843263
],
[
2.36433102,
0.59795242,
1.43647719
],
[
5.13010194,
5.85947946,
9.69838799
],
[
0.97230777,
0.59794992,
7.00386491
],
[
6.52212519,
5.85948196,
4.13100014
],
[
2.41849179,
2.27377145,
5.68203635
],
[
5.07594115,
4.18366024,
5.4528287
],
[
1.5952027,
2.27379745,
0.11463969
],
[
5.89923032,
4.1836343,
11.02022505
],
[
4.42365867,
0.95494453,
0.11460354
],
[
3.07077427,
5.50248716,
11.02026119
],
[
5.24694784,
0.95491858,
5.6820725
],
[
2.24748505,
5.50251318,
5.45279255
],
[
1.01840268,
3.92777584,
3.00780483
],
[
6.47603027,
2.52965585,
8.12706022
],
[
3.83088091,
2.52959554,
2.55966311
],
[
3.66355204,
3.92783615,
8.57520175
],
[
0.3661202,
0.69906012,
2.55962754
],
[
7.12831276,
5.75837163,
8.57523732
],
[
3.01126955,
0.69912037,
8.12709573
],
[
4.48316339,
5.75831132,
3.00776925
]
] |
[
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_3015"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5175949845465844298628211
|
5175949845465844298628211363569803359926507959446630083004425537547062344810716735621442897760430605338696426340663222976397597503576176210325298616945825
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.913178
|
[
[
5.25580438,
-8.70822095,
39.68122844
],
[
26.57102129,
56.41700419,
38.12895274
],
[
-18.63637079,
17.75912197,
2.8730361
],
[
-43.29151704,
26.20409181,
15.94027891
],
[
-19.78339139,
-31.30577416,
-37.9175864
],
[
-2.31821308,
72.0967817,
2.55844608
],
[
-2.14644637,
13.70084443,
15.02007256
],
[
20.19271159,
-35.76218503,
-82.15088651
],
[
-27.81024659,
-15.0863067,
16.19910817
],
[
-19.26264737,
-43.99252152,
49.23501192
],
[
25.55806466,
11.29742978,
-18.39191894
],
[
10.80801558,
-27.21916848,
25.33365726
],
[
14.10339226,
-87.81757166,
-42.79073365
],
[
-6.71883516,
-48.06102755,
33.38213816
],
[
-8.79189705,
-7.77423176,
-5.46931852
],
[
-36.74328039,
-10.48868208,
-11.55793825
],
[
18.14182834,
38.96426556,
-33.52146998
],
[
56.87015649,
44.78126668,
41.14387445
],
[
-18.51374622,
11.93726525,
-58.44769605
],
[
-40.10023888,
-0.73861661,
3.78513373
],
[
5.72313136,
31.49894997,
4.55887915
],
[
60.89270385,
-7.70271507,
2.40775214
]
] |
[] | null | null | null | null | null | null | 98.700955
| 52.351504
| null |
CO_7051671225954604837166396
|
7051671225954604837166396070967107011489917653486156649667937578761836317595336769730139307302798947279235115035885862949485910993798105565488761702854645
|
2492033870584511127922436926922138104109094011158062140664655097800841164429347406638709591247517400946842445735243295839220037199527438914767566981554927
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77713597,
6.60098803,
0.92453002
],
[
3.88355701,
2.880607,
1.20842499
],
[
0.11584399,
6.49848401,
1.284678
],
[
0.04842199,
2.835892,
1.089214
],
[
5.73420421,
2.92476123,
3.66896479
],
[
6.03222922,
-1.02551477,
3.7867488
],
[
1.89855324,
2.58305222,
3.43139781
],
[
1.44629524,
-0.71211076,
3.91521583
],
[
4.002545,
4.81736002,
0.46110802
],
[
3.75184998,
1.11613499,
0.84091102
],
[
-0.31887401,
4.80522699,
0.885243
],
[
-0.11399298,
1.08846802,
0.79033199
],
[
5.35870824,
5.00164922,
4.3520778
],
[
5.71993722,
1.10494824,
3.94715581
],
[
1.90446823,
5.03238622,
4.00578383
],
[
2.45924422,
0.83667723,
3.97960681
],
[
3.77652123,
2.71678923,
3.2055738
],
[
-0.09233577,
2.35796123,
3.05556882
],
[
5.44253198,
6.54446899,
2.11727898
],
[
5.74346698,
3.08340899,
1.70307998
],
[
1.94462199,
6.38769499,
1.66635699
],
[
1.76979701,
3.20704099,
1.58187098
]
] |
[
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_5886"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5178209480893523023264613
|
5178209480893523023264613213909225539910273981691619820481040562247245806661268647044461597184130444508192594296055774287481258478340857011625877322782988
| 2025-04-16T16:09:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,068.946784
|
[
[
58.15389934,
38.17607987,
43.94243461
],
[
-16.04914187,
27.27520897,
-11.71433433
],
[
54.12605556,
14.28693387,
3.55584297
],
[
-60.99526302,
43.37032366,
44.47149716
],
[
-17.70883233,
-17.56468682,
-8.75021275
],
[
-20.59909351,
-13.23363636,
-57.69019637
],
[
-23.54529041,
-17.37354724,
-28.31946741
],
[
47.22537187,
41.11649789,
87.23489616
],
[
0.21169506,
12.45318877,
48.10026991
],
[
-8.31758763,
-5.83075593,
-3.84321725
],
[
-32.49566821,
15.03108473,
4.38967276
],
[
-2.47154489,
-55.9073635,
-82.63298982
],
[
11.96408914,
29.22103559,
22.71862483
],
[
-4.9479519,
-39.7298179,
-105.7294374
],
[
-45.15803308,
-27.79500848,
34.83144896
],
[
32.75297227,
-44.10993376,
-32.08194711
],
[
41.25486425,
22.33274914,
40.38650076
],
[
-30.64888178,
14.86934352,
27.22270868
],
[
47.9817801,
-70.38264561,
30.16745712
],
[
11.37663532,
3.80593384,
8.24130677
],
[
46.87668164,
18.31165025,
-27.15437545
],
[
-88.98676329,
11.67737256,
-37.34649696
]
] |
[] | null | null | null | null | null | null | 113.05598
| 60.756576
| null |
CO_4604606592728939463064763
|
4604606592728939463064763775443667870663223164125120226793100662632851880789480398431804458153301018553137124285472705813731579345924035623421164671834108
|
10272570927658914231093674247805794082599922207803752407526594667580222770749955603942536880662461962354045358937502255027719426620563608278859887036817177
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.62939999,
3.364273,
3.24729598
],
[
3.70405702,
2.05521299,
5.931713
],
[
4.18445498,
2.18208398,
1.648411
],
[
1.20128401,
2.79647999,
7.78085702
],
[
1.77956901,
0.63886098,
1.12296799
],
[
3.39303801,
5.461195,
8.064803
],
[
0.79740799,
0.01165301,
6.20207802
],
[
4.32194999,
5.07095699,
3.42334802
],
[
3.26214099,
2.52692498,
4.10038898
],
[
0.72087901,
2.16038999,
0.21450703
],
[
4.95075301,
3.84063502,
7.06203201
],
[
3.46758998,
1.14156402,
0.34525799
],
[
1.92295699,
4.62938001,
9.05605598
],
[
3.96552202,
0.26570598,
5.78305299
],
[
1.22950598,
5.18898501,
4.28851498
],
[
5.06000202,
3.69613201,
2.551962
],
[
4.88581301,
1.34713499,
7.32879
],
[
2.38127699,
2.431902,
1.83511098
],
[
2.09363698,
4.36600902,
6.61884898
],
[
0.06723398,
0.79521201,
2.29807302
],
[
2.10489798,
1.24519,
7.21634698
],
[
2.92226801,
4.93867702,
2.447709
]
] |
[
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_2273"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5183300858022585746264127
|
5183300858022585746264127938106577004744758416358853455525744620580449811375308836228161182954810147146026915647868421722098553607092437075048642820107178
| 2025-04-16T17:07:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.401268
|
[
[
-23.99624566,
44.43440967,
9.65775574
],
[
12.55092744,
-76.70560735,
-2.01814061
],
[
30.72656893,
45.27404638,
29.4690905
],
[
-4.92641735,
-45.5437338,
31.84525431
],
[
-6.14067947,
-6.76508799,
-15.32062776
],
[
24.75795739,
14.81606635,
-18.84907322
],
[
4.31763851,
-17.19979329,
-0.52571119
],
[
-29.37952341,
17.79587366,
-19.86990102
],
[
19.81616207,
-10.05293663,
-20.43251084
],
[
13.58802167,
-7.33309193,
-22.12884117
],
[
1.65045546,
1.89795771,
-13.77742625
],
[
-10.01048279,
-0.01522395,
6.82373124
],
[
-8.29025298,
27.25712347,
14.03776656
],
[
-0.10602236,
49.96940967,
44.00752153
],
[
3.93780784,
4.91238254,
17.19184539
],
[
14.92094148,
6.00888248,
-3.89018383
],
[
-31.6485383,
-12.85922075,
46.91465077
],
[
4.39981037,
13.63908764,
-15.49214276
],
[
37.94517303,
2.13383199,
-26.60170023
],
[
12.89028445,
-18.55506644,
-14.15490613
],
[
-26.54835339,
-10.60451333,
0.85285273
],
[
-28.66740879,
-12.15451524,
-19.84142593
],
[
14.07897493,
-14.94898281,
3.91832285
],
[
-25.86679171,
4.5987022,
-11.8162007
]
] |
[] | null | null | null | null | null | null | 77.751842
| 35.031208
| null |
CO_5706552222996739252627528
|
5706552222996739252627528417165570863844756823578761047369517750729929995237261220954033210255514272778750500803476417571121560101133731841942975656068753
|
4377100083975606430052237665256842536042114955620216321649042103153703704876138690229106546194943690669602504491623962153892171561715272058790577568843211
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.48060902,
6.88247497,
2.36590598
],
[
4.42973101,
2.44816399,
2.37159601
],
[
1.47151398,
6.917072,
2.17199299
],
[
1.483481,
2.44605902,
2.32832301
],
[
2.98432802,
4.652281,
0.017024
],
[
2.93144601,
9.20262998,
0.00182799
],
[
5.91055798,
4.678103,
0.00192398
],
[
0.026524,
0.00377002,
0.07304398
],
[
4.368253,
5.58191298,
0.85572502
],
[
4.43340599,
0.87024802,
0.95418601
],
[
1.453132,
5.53805403,
0.89512501
],
[
1.53397399,
0.89884402,
0.85931998
],
[
4.501678,
8.26254802,
3.70148802
],
[
4.42378401,
3.620103,
3.77351
],
[
1.47022099,
8.32529902,
3.655036
],
[
1.42872799,
3.748467,
3.79749602
],
[
3.01790701,
5.94659199,
2.99859501
],
[
2.95994998,
1.42638098,
3.22746798
],
[
5.81831402,
5.99357801,
3.30025498
],
[
0.01779702,
1.56726902,
3.29587498
],
[
2.99529701,
7.86667602,
1.386732
],
[
3.06555598,
3.43504902,
1.53003802
],
[
5.93007203,
7.85288699,
1.37736303
],
[
0.09412301,
3.316892,
1.45669998
]
] |
[
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_302"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5183439158368080075467636
|
5183439158368080075467636432726176713465480114026409520768881327556457608886604960507914314033787318240626243197840067989267332853422178009621541403070075
| 2025-04-16T17:45:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.364369
|
[
[
-0.00439382,
-2.114753,
-5.37047425
],
[
-2.31421818,
-0.4989224,
0.63247533
],
[
-0.01183777,
-0.28046204,
-2.00984984
],
[
-0.69309849,
0.53920014,
1.78762534
],
[
0.00106342,
1.78445603,
0.90205799
],
[
2.3219492,
-0.50237144,
0.63478395
],
[
-0.00403001,
0.7634187,
5.68637966
],
[
0.6991503,
0.54907897,
1.79069696
],
[
-0.06348471,
0.18912485,
-1.1683312
],
[
-0.00874547,
-1.46604608,
0.59208547
],
[
-1.36459931,
0.94575703,
0.96424118
],
[
-0.01239043,
0.97447701,
-2.03975924
],
[
0.0715654,
0.1891107,
-1.15596172
],
[
-0.00357503,
-0.63416843,
2.33916013
],
[
1.35982072,
0.94714916,
0.96571059
],
[
-0.00726217,
3.55956522,
3.03063546
],
[
0.00332333,
-0.89892351,
1.09938952
],
[
0.48861663,
-0.29108945,
-1.78083202
],
[
-0.68667579,
0.15400311,
0.51968033
],
[
0.00182616,
-0.11564948,
0.84587736
],
[
-0.49660643,
-0.29408379,
-1.78950047
],
[
0.00335816,
-0.32698045,
-1.97403558
],
[
0.68295382,
0.15182729,
0.52440287
],
[
-0.6865849,
-1.02098154,
0.10801641
],
[
0.00251161,
-1.12499598,
0.1759227
],
[
0.14124179,
0.61400506,
1.1390025
],
[
0.00220385,
0.4239006,
3.60702813
],
[
0.68771145,
-1.01490878,
0.10244026
],
[
0.00011891,
0.71366078,
-3.79560032
],
[
-0.14014354,
0.6143267,
1.13304864
],
[
0.0030504,
0.4179609,
0.47479188
],
[
-0.37352008,
0.49445864,
-0.59047619
],
[
0.00422566,
-0.00333013,
-3.23639055
],
[
-0.54491617,
-0.47727574,
0.01956172
],
[
0.0174278,
1.57786147,
1.54890366
],
[
0.37766193,
0.49037285,
-0.5875028
],
[
0.00533833,
-0.97784225,
1.60717602
],
[
0.54646939,
-0.47569448,
0.01605662
],
[
-1.07943595,
0.13882814,
1.01921144
],
[
0.00034994,
1.33587932,
-2.13015192
],
[
-1.02175816,
-2.02713778,
-2.80333876
],
[
-0.00511438,
-1.29405542,
-0.93040001
],
[
1.08350787,
0.14067525,
1.01706365
],
[
-0.00288958,
-0.29991165,
-1.22522531
],
[
1.01784026,
-2.02992232,
-2.79743389
],
[
0.00198698,
0.4604074,
1.10182412
]
] |
[] | null | null | null | null | null | null | 5.771845
| 2.020067
| null |
CO_7842615792200109399507001
|
7842615792200109399507001201653847059293218951255001446177175239889571510643698308321621993925659477498641324941667472093595440887267124765835837410493056
|
5853219997396874698015310700373915476274174239731085951349305598522679887080108597773622556633038686153714302866508259384354614658914229109912182547991714
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.90150436,
4.70682584,
6.10275018
],
[
3.84115797,
6.66435617,
1.19165532
],
[
1.90159442,
1.0012209,
5.94786712
],
[
3.79835179,
2.84502728,
1.23344765
],
[
-1.901648,
4.7623541,
6.05966557
],
[
-0.03817297,
6.66434075,
1.19171886
],
[
-1.90174112,
0.93787823,
6.101521
],
[
0.00445787,
2.84494295,
1.23351356
],
[
3.89025694,
0.94092606,
8.54823168
],
[
5.70494843,
2.84552888,
3.64927231
],
[
3.79569846,
-2.84567048,
8.48702693
],
[
5.70478134,
-0.94046519,
3.65298263
],
[
-0.08719314,
0.94097395,
8.54809969
],
[
1.90178116,
2.91027837,
3.67906055
],
[
0.00781801,
-2.84562377,
8.48706472
],
[
1.9016005,
-0.98337238,
3.47351618
],
[
1.90163848,
2.8570073,
5.64725683
],
[
3.83764917,
4.75077626,
0.81215855
],
[
3.78813716,
0.95182349,
0.76398051
],
[
-1.90154654,
2.83263041,
5.70762962
],
[
-0.0345136,
4.7507678,
0.81226453
],
[
-1.90158581,
-0.93322876,
5.67151692
],
[
0.01511318,
0.95180718,
0.76402119
],
[
3.6766276,
2.83053467,
8.86387615
],
[
5.70469749,
4.75395185,
4.08777038
],
[
3.7076509,
-0.93174445,
8.90981305
],
[
5.70468861,
0.95210374,
4.07782738
],
[
0.12652799,
2.83052471,
8.86388162
],
[
1.90144734,
4.83671603,
4.09672052
],
[
0.09551136,
-0.93169978,
8.9098455
],
[
1.90148102,
0.85217931,
4.05773423
],
[
3.78732505,
2.84997684,
3.25299013
],
[
1.90160687,
-2.81448532,
8.08384806
],
[
3.82041177,
-0.95169044,
3.18515585
],
[
-1.90162815,
0.97345595,
8.08604081
],
[
0.01579906,
2.84995616,
3.25300035
],
[
-1.90155645,
-2.87033831,
8.07645511
],
[
-0.01729814,
-0.95167986,
3.18521225
],
[
3.78862324,
4.86093129,
6.46432338
],
[
5.70469844,
6.6732286,
1.63298201
],
[
3.67777741,
0.82701181,
6.54654726
],
[
5.70471119,
2.83342931,
1.68395664
],
[
0.01451411,
4.86093131,
6.46437051
],
[
1.90157341,
6.63554148,
1.54173662
],
[
0.12546976,
0.82700001,
6.54664487
],
[
1.90155805,
2.86851817,
1.62216478
]
] |
[
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_7802"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5183379909181237933517524
|
5183379909181237933517524592502865580353165032008404870564625497561534392852695749941270605577104416939976484990101404826333860899468427449029266218202230
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,069.807113
|
[
[
11.23085277,
-3.30470283,
46.6902714
],
[
-82.43000513,
-43.84171548,
-30.88103381
],
[
74.37401035,
6.97823124,
-36.09423768
],
[
25.11286026,
-16.74259003,
-28.08588079
],
[
-36.93157965,
18.49077709,
-27.74266194
],
[
-60.11767133,
61.86272418,
2.80290501
],
[
75.33535515,
86.16594094,
-27.09305269
],
[
-24.71628016,
5.81304812,
69.02061396
],
[
1.02166727,
3.1731717,
-29.22574398
],
[
-4.01995874,
31.96395392,
29.42360722
],
[
16.65656314,
-60.19455383,
20.34395819
],
[
19.76327674,
-14.13521162,
-44.93144305
],
[
0.82710613,
-100.78304552,
76.94209742
],
[
13.58678328,
21.56227126,
-13.49601289
],
[
18.48076547,
-19.12811482,
-16.09332364
],
[
23.03705573,
-78.05515767,
-39.11648469
],
[
47.70658646,
-40.51420461,
8.65095595
],
[
-48.0799177,
26.73033471,
58.07994804
],
[
-37.92505864,
79.05280654,
52.5745075
],
[
-1.21569643,
14.82125066,
36.47001059
],
[
-13.4888065,
7.27619782,
-91.78931155
],
[
-18.20790167,
12.80858825,
-16.44968857
]
] |
[] | null | null | null | null | null | null | 126.799025
| 66.830097
| null |
CO_6778427897055199604149822
|
6778427897055199604149822842255797470206608159741263219521279564815776730815809170273092685179779431071264504399780360350627575197198283290902927800036693
|
351272649648090688614544414350665205359273196563145889039944206316429700441395744945892169148228991785350786667364520417623822700958747432918835728053671
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.79124001,
3.38121302,
3.16566002
],
[
3.59270199,
2.486291,
6.05656698
],
[
4.43507999,
2.09728899,
1.551506
],
[
0.80035699,
2.40106398,
7.76751101
],
[
1.99133601,
0.55978798,
1.29165499
],
[
3.405708,
5.45313701,
7.97365698
],
[
0.734552,
5.10963398,
6.28316099
],
[
4.451823,
5.05768602,
3.51441699
],
[
3.441546,
3.57433102,
4.53653099
],
[
0.96395198,
2.08875701,
0.315758
],
[
4.61990202,
4.31737901,
7.16357202
],
[
3.657995,
0.62597398,
0.46947399
],
[
1.58094101,
0.63374199,
7.92276199
],
[
4.23855001,
0.68626299,
5.394288
],
[
0.84838998,
4.54371098,
4.50501298
],
[
0.028158,
3.79909699,
2.38215701
],
[
3.95164,
2.149141,
7.86195899
],
[
2.90562401,
1.76282103,
2.45511902
],
[
2.14082001,
3.68035898,
6.801878
],
[
0.25936702,
0.67200298,
2.25169799
],
[
1.84553799,
1.56778698,
6.21028598
],
[
2.80269798,
4.589909,
2.32965998
]
] |
[
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_2196"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5182104612152994197235522
|
5182104612152994197235522598887748680838043135818255074442717073240331521568718459157659308094315209412811783497662495847639542553776003659159792574241758
| 2025-04-16T20:07:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,938.170458
|
[
[
-0.89154242,
-0.80904158,
1307.30862815
],
[
0.89154242,
0.80904158,
-1307.30862815
],
[
0.90487056,
0.80204526,
-964.01271055
],
[
-0.90487056,
-0.80204526,
964.01271055
],
[
-0.02590034,
-0.00332333,
20.07028294
],
[
0.02590034,
0.00332333,
-20.07028294
]
] |
[] | null | null | null | null | null | null | 1,307.309182
| 763.79765
| null |
CO_1228956168828785606588059
|
12289561688287856065880592246983707416644384239629930365382461568250570568186631571350933716842284575519584718767957875214052125886389862505852684203057308
|
5810304087827092160143054061738252051134802213281294819423946905457469474467590021603648645231986859930119825439557692521732481130352621124159838263173574
|
[
[
4.44968322,
0,
0
],
[
-0.0000063,
2.39598356,
0
],
[
-2.22486632,
-1.19804569,
4.80032596
]
] |
[
[
-0.00019045,
1.79707023,
1.2000813
],
[
2.22500072,
-0.59913222,
3.60024428
],
[
0.00004723,
0.59898651,
0.78193382
],
[
2.22476294,
0.59895141,
4.01839185
],
[
-0.00001817,
-0.59900275,
3.1820968
],
[
2.22482825,
1.79694067,
1.61822887
]
] |
[
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_6867"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5187590208014651325377925
|
5187590208014651325377925761197515499859736229352825513420389644428786833959109016819651088840355863783327763969881071935121484697447315385467963246452504
| 2025-04-16T17:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,942.976703
|
[
[
52.20828442,
-99.07203003,
28.08025592
],
[
-52.20828442,
99.07203003,
-28.08025592
],
[
-116.11412599,
-3.46083986,
30.36985405
],
[
116.11412599,
3.46083986,
-30.36985405
],
[
52.20828442,
-99.07203003,
-28.08025592
],
[
-52.20828442,
99.07203003,
28.08025592
],
[
116.11412599,
3.46083986,
30.36985405
],
[
-116.11412599,
-3.46083986,
-30.36985405
],
[
27.74748244,
47.55200266,
-31.90976026
],
[
-27.74748244,
-47.55200266,
31.90976026
],
[
24.0066913,
-25.37867169,
19.17564114
],
[
-24.0066913,
25.37867169,
-19.17564114
],
[
-27.74748244,
-47.55200266,
-31.90976026
],
[
27.74748244,
47.55200266,
31.90976026
],
[
-24.0066913,
25.37867169,
19.17564114
],
[
24.0066913,
-25.37867169,
-19.17564114
],
[
14.8958387,
30.64420115,
29.89847638
],
[
-14.8958387,
-30.64420115,
-29.89847638
],
[
42.40805531,
14.8909763,
-7.47319356
],
[
-42.40805531,
-14.8909763,
7.47319356
],
[
14.8958387,
30.64420115,
-29.89847638
],
[
-14.8958387,
-30.64420115,
29.89847638
],
[
-42.40805531,
-14.8909763,
-7.47319356
],
[
42.40805531,
14.8909763,
7.47319356
]
] |
[] | null | null | null | null | null | null | 120.069962
| 71.650501
| null |
CO_1125533102259905956895979
|
11255331022599059568959795795744039134954224412569488294515298062692895440910367260122253119884720913513984316815815043206712628594995593782722293563716028
|
12120193607874744452072344909747985763228409532440724202520712256645836390058878447949653101125396514569583792219111412140236702053081660968832034032046386
|
[
[
5.51735845,
0,
0
],
[
2.51515816,
5.30622089,
0
],
[
0,
0,
10.14772609
]
] |
[
[
3.49025741,
3.14446156,
3.76473398
],
[
4.54225902,
2.16175926,
6.38299217
],
[
5.78304377,
2.16176106,
1.30908856
],
[
2.24947276,
3.14445997,
8.83863775
],
[
2.23267846,
0.49135119,
1.30912923
],
[
5.799838,
4.81486979,
8.83859708
],
[
0.99189367,
0.49134924,
6.3829515
],
[
7.04062285,
4.81487173,
3.7647747
],
[
2.63190868,
1.86841056,
5.17830695
],
[
5.40060776,
3.43781026,
4.96941925
],
[
1.89807277,
1.86843199,
0.10447654
],
[
6.13444374,
3.43778893,
10.04324938
],
[
4.14302878,
0.78469979,
0.10444358
],
[
3.88948766,
4.52152108,
10.04328229
],
[
4.87686475,
0.7846784,
5.17833986
],
[
3.15565164,
4.52154249,
4.96938628
],
[
1.73032012,
3.22754437,
2.74115399
],
[
6.30219625,
2.07867646,
7.40657221
],
[
3.94442143,
2.07862708,
2.33274136
],
[
4.08809501,
3.22759374,
7.81498462
],
[
0.47274114,
0.57443385,
2.33270895
],
[
7.55977524,
4.73178698,
7.81501703
],
[
2.83051602,
0.57448322,
7.40660452
],
[
5.20200041,
4.7317376,
2.74112157
]
] |
[
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_3448"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5185552437286274778436280
|
518555243728627477843628090439059822159903213209391554649135236061191320738401424756365844431775454354338877040774915831191571858046979892389332754098475
| 2025-04-16T16:28:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,922.821887
|
[
[
1.06642973,
4.07008048,
53.67902528
],
[
-1.06642973,
-4.07008048,
-53.67902528
],
[
1.07276835,
-4.06814248,
-53.67685626
],
[
-1.07276835,
4.06814248,
53.67685626
],
[
1.06642973,
4.07008048,
-53.67902528
],
[
-1.06642973,
-4.07008048,
53.67902528
],
[
-1.07276835,
4.06814248,
-53.67685626
],
[
1.07276835,
-4.06814248,
53.67685626
],
[
63.89770482,
12.77905682,
-22.22088477
],
[
-63.89770482,
-12.77905682,
22.22088477
],
[
-63.90816434,
12.78556333,
-22.25910588
],
[
63.90816434,
-12.78556333,
22.25910588
],
[
-63.89770482,
-12.77905682,
-22.22088477
],
[
63.89770482,
12.77905682,
22.22088477
],
[
63.90816434,
-12.78556333,
-22.25910588
],
[
-63.90816434,
12.78556333,
22.25910588
],
[
-35.9607759,
11.5090198,
13.01267119
],
[
35.9607759,
-11.5090198,
-13.01267119
],
[
-35.93892625,
-11.51218911,
-13.01103416
],
[
35.93892625,
11.51218911,
13.01103416
],
[
-35.9607759,
11.5090198,
-13.01267119
],
[
35.9607759,
-11.5090198,
13.01267119
],
[
35.93892625,
11.51218911,
-13.01103416
],
[
-35.93892625,
-11.51218911,
13.01103416
]
] |
[] | null | null | null | null | null | null | 68.870835
| 54.209714
| null |
CO_9743978753618272801674572
|
9743978753618272801674572854064823577080756237306631909019539450136205895546324785908331037060800076088495520020139437092444427209059963289296946228433962
|
10833070167943025588629993612342639373089666275651492292384325046525533109969113460744358397392115376259224479617835061483860662814458119905456547253512783
|
[
[
7.54624721,
0,
0
],
[
0.00002526,
3.86701322,
0
],
[
0,
0,
11.40118039
]
] |
[
[
2.73516675,
2.29158852,
4.22975661
],
[
4.81110589,
1.57542486,
7.1714239
],
[
6.50816119,
1.57542624,
1.47078809
],
[
1.03811151,
2.29158732,
9.93039258
],
[
2.73515418,
0.35808197,
1.47083382
],
[
4.81111852,
3.50893153,
9.93034686
],
[
1.03809888,
0.35808049,
7.17137817
],
[
6.50817376,
3.50893302,
4.22980233
],
[
2.38844387,
1.36164115,
5.81793509
],
[
5.15782883,
2.50537224,
5.58324541
],
[
1.38474184,
1.36165671,
0.11738153
],
[
6.16153091,
2.50535668,
11.28379863
],
[
5.15781619,
0.57186563,
0.11734456
],
[
2.38845645,
3.29514776,
11.28383566
],
[
6.16151834,
0.57185007,
5.81797207
],
[
1.38475424,
3.29516337,
5.58320843
],
[
0.27418809,
2.35213668,
3.07974325
],
[
7.27208455,
1.51487676,
8.32143725
],
[
4.04732114,
1.51484066,
2.62088324
],
[
3.4989515,
2.35217278,
8.78029709
],
[
0.27417551,
0.41863002,
2.62084683
],
[
7.27209718,
3.44838337,
8.7803335
],
[
3.49893893,
0.41866612,
8.3214736
],
[
4.04733377,
3.44834727,
3.07970684
]
] |
[
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_4040"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5187961870059496226590051
|
5187961870059496226590051591204158499016422651209570865789635619471333127689579106159529793571518525026821440172041028469406469102864432749644009468087072
| 2025-04-16T18:55:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.029194
|
[
[
0.01132701,
-0.01132701,
0
],
[
-0.01132701,
0.01132701,
0
],
[
0.02061126,
0.01937287,
-86.73138429
],
[
-0.02061126,
-0.01937287,
86.73138429
],
[
0.01937287,
0.02061126,
-86.73138429
],
[
-0.01937287,
-0.02061126,
86.73138429
]
] |
[] | null | null | null | null | null | null | 86.731389
| 57.826266
| null |
CO_8607842640891078105610701
|
8607842640891078105610701238570225454621905857877104854939309961812748279579856131580252009796938506676729148463621734766518403889099705556003144318819144
|
9576820420396686130760463844824156953036435665050800127565152031876225231263633808084041698780552095274980110383706213355191541708719815708641988473445330
|
[
[
3.58697695,
0,
0
],
[
1.68798294,
3.16498298,
0
],
[
-2.63751365,
-1.58251171,
4.7371751
]
] |
[
[
1.26590257,
2.37385913,
1.18429346
],
[
1.37154354,
-0.79138797,
3.55288106
],
[
0.4220329,
0.79124172,
0.77164702
],
[
2.21541306,
0.79122943,
3.96552756
],
[
-0.42199881,
-0.79122122,
3.14023457
],
[
3.05944471,
2.37369228,
1.59693996
]
] |
[
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_6735"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5187955341184417119421133
|
5187955341184417119421133554965612167974277619146193056502659751793609213821886920073729980882461952123385195105605082541226608878595973571082672380622643
| 2025-04-16T18:34:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.406996
|
[
[
-9.08456041,
5.95871883,
-42.67423083
],
[
9.87597146,
-22.24926189,
67.24006195
],
[
30.89352928,
28.94126635,
12.28362565
],
[
-20.96975912,
2.2312629,
41.14524563
],
[
-34.19597928,
23.84570574,
49.63078738
],
[
38.55956966,
-5.11001502,
-45.4347941
],
[
28.58063331,
-20.06195707,
10.48943066
],
[
-41.25860718,
-41.02072497,
25.60188261
],
[
6.61253307,
9.74787549,
28.87590651
],
[
14.56267338,
3.47566517,
-6.94324256
],
[
-47.90859154,
46.30100272,
8.50399107
],
[
29.29284589,
35.59747723,
10.46281657
],
[
46.68431755,
-71.89722537,
-48.62719853
],
[
-4.36995703,
-24.04527595,
-58.11396418
],
[
-35.26825102,
5.44112344,
5.65752689
],
[
-57.8972459,
-2.92843304,
8.71830957
],
[
-1.63177512,
-14.38987101,
21.06455923
],
[
63.31144014,
-23.82787195,
3.92601905
],
[
-37.14578632,
1.84067176,
-17.01524403
],
[
-37.2484644,
45.5457137,
-38.93199857
],
[
12.07681421,
-3.16299219,
-19.53015217
],
[
46.52863522,
19.76714592,
-16.32933071
]
] |
[] | null | null | null | null | null | null | 98.555776
| 51.366911
| null |
CO_5826883565363600871479534
|
5826883565363600871479534623678933948933349790465070579911596130457278574195131173196149557569613442388101397916209337432508683717520305164758789027472544
|
8798967491137972003289722721200811358427419871033533468388257860896572450978077576215270455138517325896671350914873702034499024887055158604119879910220898
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.39168401,
6.682004,
2.38944198
],
[
4.43051499,
2.44280501,
2.04317098
],
[
1.44284601,
7.22492902,
2.66971002
],
[
1.62251899,
2.43852301,
2.03161598
],
[
3.05731997,
4.56863401,
4.43277902
],
[
2.99954303,
0.210394,
0.16448702
],
[
5.82150602,
4.46752199,
4.25277202
],
[
5.91052798,
9.26551301,
0.28689599
],
[
4.44354,
5.31492898,
0.90072101
],
[
4.44246302,
0.69020102,
1.33937302
],
[
1.62349802,
0.59797299,
1.35866
],
[
4.39108202,
8.44732899,
4.00012502
],
[
4.24780898,
4.180352,
3.22087601
],
[
1.49471702,
8.46644801,
4.14344702
],
[
1.57353898,
3.935997,
3.338647
],
[
3.02611698,
6.25924202,
3.57106001
],
[
2.98752599,
1.64064702,
3.28017001
],
[
5.80059003,
6.24349202,
3.55267301
],
[
3.03834198,
7.74520598,
1.68575499
],
[
3.08601001,
2.90474097,
0.97215401
],
[
5.89104002,
7.83389201,
1.68963798
],
[
5.84465297,
2.80877098,
0.94985602
]
] |
[
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_570"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5188959967778107779551170
|
5188959967778107779551170609526918134014506710089926585268649086946403988021360439206209821431718000740903161986747593217515041249873541509524809606855697
| 2025-04-16T20:15:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.540334
|
[
[
6.98221199,
-62.88998121,
24.50804829
],
[
-6.98221199,
62.88998121,
-24.50804829
],
[
-23.41160441,
-18.61026745,
5.80712937
],
[
23.41160441,
18.61026745,
-5.80712937
],
[
6.98221199,
-62.88998121,
-24.50804829
],
[
-6.98221199,
62.88998121,
24.50804829
],
[
23.41160441,
18.61026745,
5.80712937
],
[
-23.41160441,
-18.61026745,
-5.80712937
],
[
44.77327687,
54.39969625,
-20.93662436
],
[
-44.77327687,
-54.39969625,
20.93662436
],
[
-10.32021747,
-8.0654608,
29.76955482
],
[
10.32021747,
8.0654608,
-29.76955482
],
[
-44.77327687,
-54.39969625,
-20.93662436
],
[
44.77327687,
54.39969625,
20.93662436
],
[
10.32021747,
8.0654608,
29.76955482
],
[
-10.32021747,
-8.0654608,
-29.76955482
],
[
12.03147079,
45.67557269,
44.64283719
],
[
-12.03147079,
-45.67557269,
-44.64283719
],
[
25.60675209,
39.03217892,
16.43268064
],
[
-25.60675209,
-39.03217892,
-16.43268064
],
[
12.03147079,
45.67557269,
-44.64283719
],
[
-12.03147079,
-45.67557269,
44.64283719
],
[
-25.60675209,
-39.03217892,
16.43268064
],
[
25.60675209,
39.03217892,
-16.43268064
]
] |
[] | null | null | null | null | null | null | 73.500446
| 53.138147
| null |
CO_9230205474431973364523719
|
923020547443197336452371989289138434128895073171102995295235072335842375751017910929841134502078335171097398651202376332700223734474531744070044517171090
|
4336069109170886552389131046500165228965296977802793631060911474114252406076645930135902525181589125059616017407754447520607254234365476707439553477980433
|
[
[
5.86169906,
0,
0
],
[
1.83043133,
5.964051,
0
],
[
0,
0,
10.61388667
]
] |
[
[
3.20929586,
3.53429113,
3.93767625
],
[
4.48283443,
2.42976001,
6.67621048
],
[
5.8010568,
2.42976206,
1.3692247
],
[
1.89107358,
3.5342893,
9.24466214
],
[
2.29408033,
0.55226573,
1.36926726
],
[
5.39804998,
5.41178558,
9.24461959
],
[
0.97585793,
0.5522635,
6.67616792
],
[
6.71627238,
5.41178781,
3.93771881
],
[
2.49979072,
2.10004379,
5.41618513
],
[
5.19233958,
3.86400741,
5.1977016
],
[
1.7201524,
2.10006785,
0.10927593
],
[
5.97197796,
3.8639834,
10.5046105
],
[
4.27712402,
0.88198183,
0.1092415
],
[
3.41500627,
5.08206936,
10.50464493
],
[
5.0567624,
0.88195782,
5.41621956
],
[
2.63536784,
5.08209344,
5.19766717
],
[
1.32634118,
3.62767395,
2.86707558
],
[
6.36578911,
2.33637724,
7.74681114
],
[
3.86087239,
2.33632163,
2.43990153
],
[
3.8312579,
3.62772956,
8.17398502
],
[
0.41112557,
0.64564838,
2.43986763
],
[
7.28100467,
5.31840282,
8.17401892
],
[
2.91604235,
0.64570399,
7.74684499
],
[
4.77608795,
5.31834721,
2.86704168
]
] |
[
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_3593"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5190114529986402958814872
|
5190114529986402958814872365079439542991585534267477605965109888443471140956863708895108904050722033022963619611234032964069218308306306709310296515456139
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.939818
|
[
[
102.4347323,
-100.71381704,
34.25926807
],
[
-102.4347323,
100.71381704,
-34.25926807
],
[
-210.4084459,
39.15625876,
58.94020282
],
[
210.4084459,
-39.15625876,
-58.94020282
],
[
102.45591038,
-100.69636801,
-34.26706903
],
[
-102.45591038,
100.69636801,
34.26706903
],
[
210.4286792,
-39.14023724,
58.94537325
],
[
-210.4286792,
39.14023724,
-58.94537325
],
[
-25.80145989,
8.92568782,
-32.97657476
],
[
25.80145989,
-8.92568782,
32.97657476
],
[
45.01177487,
-13.9584772,
-28.58259933
],
[
-45.01177487,
13.9584772,
28.58259933
],
[
25.79489052,
-8.9332368,
-32.97677068
],
[
-25.79489052,
8.9332368,
32.97677068
],
[
-45.01994645,
13.9527473,
-28.57848551
],
[
45.01994645,
-13.9527473,
28.57848551
],
[
1.08059734,
-61.00337174,
-57.65483
],
[
-1.08059734,
61.00337174,
57.65483
],
[
60.45856741,
-61.32469222,
-86.88456888
],
[
-60.45856741,
61.32469222,
86.88456888
],
[
1.07820464,
-60.99827151,
57.62769807
],
[
-1.07820464,
60.99827151,
-57.62769807
],
[
-60.46030268,
61.32106821,
-86.86748394
],
[
60.46030268,
-61.32106821,
86.86748394
]
] |
[] | null | null | null | null | null | null | 222.006181
| 112.311296
| null |
CO_7641221700311494973979428
|
7641221700311494973979428955327679553181319575994001293036329058661924728071733501533640376870817092336289456568767332410276707468761961666174352065717023
|
1059758769686004398746521370886797226775378150203890540471400163609697444805654505161844883450827501726323209932932079126377228280118897020033311476279017
|
[
[
4.98795363,
0,
0
],
[
2.04182762,
4.90032031,
0
],
[
0,
0,
9.11871755
]
] |
[
[
3.01787848,
2.90392537,
3.38297917
],
[
4.01190285,
1.99639508,
5.73573848
],
[
5.13363102,
1.99639674,
1.1763432
],
[
1.89615035,
2.9039239,
7.9423745
],
[
1.99696477,
0.45376519,
1.17637975
],
[
5.03281659,
4.4465554,
7.94233794
],
[
0.87523652,
0.45376339,
5.73570187
],
[
6.15454485,
4.4465572,
3.38301572
],
[
2.29768102,
1.72548613,
4.65321178
],
[
4.73210026,
3.17483432,
4.46550587
],
[
1.63425765,
1.72550593,
0.09388231
],
[
5.39552376,
3.1748146,
9.02483503
],
[
3.71118653,
0.72467405,
0.09385271
],
[
3.3185948,
4.1756464,
9.02486464
],
[
4.37460997,
0.72465429,
4.65324133
],
[
2.65517128,
4.17566622,
4.46547626
],
[
1.42317922,
2.98065274,
2.46319312
],
[
5.60660207,
1.91966771,
6.65552453
],
[
3.47506392,
1.91962211,
2.09619471
],
[
3.55471737,
2.98069834,
7.02252279
],
[
0.40226548,
0.53049242,
2.09616556
],
[
6.62751586,
4.36982802,
7.02255189
],
[
2.53380364,
0.53053807,
6.65555358
],
[
4.49597765,
4.36978238,
2.46316401
]
] |
[
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_3252"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083290358155257405598787
|
10832903581552574055987872406800086872032032901827169875647752508882658737593976946323381497731256156664889093880950029203889498416253174442303785466791122
| 2025-04-16T17:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.114614
|
[
[
23.90078077,
0.42696515,
60.66894707
],
[
18.51900046,
11.14206229,
20.33542987
],
[
-22.85473156,
-3.18741631,
-29.38542828
],
[
-7.98774563,
-2.15845204,
11.62910501
],
[
-38.22988168,
-3.2423444,
34.43009761
],
[
-35.83344267,
-11.88205035,
1.28666726
],
[
38.1092019,
-22.96404922,
14.62432513
],
[
34.36103675,
26.97533242,
3.23690838
],
[
-34.70671142,
-18.43517035,
-2.40502366
],
[
-13.66335802,
12.62574624,
13.04217487
],
[
14.31994972,
22.0901863,
-19.68887074
],
[
4.39910369,
-45.04868059,
0.02003738
],
[
18.81357379,
-0.63790455,
14.78020337
],
[
25.1343178,
5.89873923,
-23.1800747
],
[
-8.08052394,
13.74215077,
-42.77499894
],
[
-33.08685815,
-0.21277236,
8.99891148
],
[
-5.65932474,
22.63393429,
-33.0476577
],
[
-9.10425519,
-8.78438998,
-14.56270848
],
[
-3.24307203,
7.609426,
14.45844207
],
[
-2.43277818,
12.60770972,
26.1511575
],
[
8.50015698,
5.12059345,
-43.58455836
],
[
22.60221996,
-35.5274509,
11.40126951
],
[
6.22333405,
11.20784173,
-26.4343551
]
] |
[] | null | null | null | null | null | null | 65.208518
| 36.022554
| null |
CO_1293858856662503125909297
|
12938588566625031259092972863021178958726021530102381052094135153769923553253257335556901298806781230910543280321730431267349972788560877261866480511047514
|
11004760778048604405203179858768915672469296521479969167610087045678889628584310284087510763069110789385962563237103240852595168340969809711307238807769060
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.72922199,
6.632772,
1.10010399
],
[
3.76291899,
2.73805998,
1.13534101
],
[
-0.01257399,
6.76216801,
1.20629902
],
[
0.00754099,
2.89316797,
1.17441302
],
[
5.70491425,
2.93075824,
3.68613479
],
[
5.72019922,
-0.86707777,
3.56444482
],
[
1.98033621,
2.7975312,
3.71258783
],
[
1.87611623,
-1.04845878,
3.55862181
],
[
3.91649898,
4.69585399,
0.90663901
],
[
4.02964999,
0.88200301,
0.65358201
],
[
0.093303,
4.74797302,
0.99646902
],
[
-0.15004302,
1.06808702,
0.72927298
],
[
5.64490624,
4.79069324,
4.01832179
],
[
5.66875022,
0.98163322,
4.1051648
],
[
1.7222752,
4.6478212,
4.09257483
],
[
1.9729752,
0.88348624,
4.1023898
],
[
3.81031523,
2.66552021,
3.62316079
],
[
3.77991722,
-0.94756479,
3.17183981
],
[
-0.00301779,
-0.97833676,
3.15456079
],
[
5.70117201,
6.60091198,
1.489691
],
[
5.73306299,
2.81242902,
1.89557498
],
[
1.85180901,
-0.52442497,
1.551516
],
[
1.87768699,
2.65489798,
1.82782299
]
] |
[
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_6030"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1031834478667927488709977
|
10318344786679274887099770081449632599781643861870416949008863053171853061511984350930838213935802365277313008618559807096326589486656541451924946995602554
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.703178
|
[
[
82.88464779,
-32.74066565,
-19.76991632
],
[
16.23969395,
25.98542846,
0.75927686
],
[
-97.87623112,
-43.22917276,
-12.10618482
],
[
-4.31852016,
12.95826774,
-22.84720353
],
[
0.06546461,
-71.95256625,
58.78420565
],
[
-4.97618916,
90.59624139,
-48.65164388
],
[
-19.80722068,
-37.80903855,
70.05914223
],
[
53.18423058,
77.4080671,
11.80283093
],
[
-32.84691196,
21.04360538,
15.52603318
],
[
-35.32743307,
15.23706377,
4.76787348
],
[
37.42417023,
57.17444101,
22.11781484
],
[
-1.50095094,
-91.35257969,
-72.64653224
],
[
-68.67892032,
13.53779489,
-12.48193651
],
[
-24.56825866,
-10.48847908,
-44.19381993
],
[
62.2194249,
-22.12427945,
-6.63400475
],
[
37.95994936,
-16.37022425,
-20.12294432
],
[
-21.00860963,
4.96441425,
45.97246197
],
[
63.0697799,
-36.32661394,
42.78066599
],
[
-4.3258871,
52.44867851,
-78.63050787
],
[
-69.84054201,
-10.88685023,
17.96454126
],
[
-20.46970337,
-18.0568929,
40.77255114
],
[
38.48503087,
9.03596387,
-19.66089254
],
[
33.11937712,
29.75228783,
-11.84979724
],
[
-19.10641919,
-18.80489145,
38.28797227
]
] |
[] | null | null | null | null | null | null | 116.726455
| 67.582412
| null |
CO_6276773025018354939611429
|
6276773025018354939611429335842462671173564431872430079835364322764021071446539220447821811368204397445615817178766295397810095715131940707073762521116038
|
3300805081084539315837779786141038470923557358935748776641170844664161175304103824593076384394434270501514947976088431073150087329911735944767870417023628
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.38586201,
6.98604999,
2.29843101
],
[
4.491156,
2.26862002,
2.329411
],
[
1.55816199,
6.94574298,
2.34873999
],
[
1.490926,
2.46970399,
2.33807501
],
[
2.969686,
4.84643301,
4.64186198
],
[
3.05746301,
9.06066601,
4.61163299
],
[
5.92632,
4.63479302,
4.43643098
],
[
0.01849898,
9.14478201,
0.21602799
],
[
4.5016,
5.64597602,
0.86137203
],
[
4.440095,
0.75631298,
0.88756101
],
[
1.36094303,
5.477702,
0.98004198
],
[
1.287939,
1.09031601,
1.07681702
],
[
4.62152199,
8.25206698,
3.78466199
],
[
4.37423498,
3.76336498,
3.89637501
],
[
1.35814701,
8.48479601,
3.72491502
],
[
1.46028701,
3.87226802,
3.77201603
],
[
3.02653498,
5.97213902,
2.98178998
],
[
2.81960498,
1.46857397,
3.08565101
],
[
0.15203299,
6.13810499,
3.45199698
],
[
0.05097601,
1.55824698,
3.216601
],
[
3.00241201,
7.85459501,
1.29052202
],
[
2.82672898,
3.412424,
1.44932499
],
[
5.89155798,
7.71286902,
1.45891099
],
[
5.79939001,
3.30194401,
1.31996597
]
] |
[
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_277"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083351567789219706717654
|
10833515677892197067176545236866914763029496537572209057838461482903399591139637987149797807592193515572734566103316802832885194856408213614498182303117302
| 2025-04-16T17:44:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.518766
|
[
[
-6.41252176,
4.34043948,
49.74064382
],
[
6.41252176,
-4.34043948,
-49.74064382
],
[
-6.45978195,
-4.34501507,
-49.72154361
],
[
6.45978195,
4.34501507,
49.72154361
],
[
-6.41252176,
4.34043948,
-49.74064382
],
[
6.41252176,
-4.34043948,
49.74064382
],
[
6.45978195,
4.34501507,
-49.72154361
],
[
-6.45978195,
-4.34501507,
49.72154361
],
[
97.86290325,
2.28405,
-8.09555905
],
[
-97.86290325,
-2.28405,
8.09555905
],
[
-97.90976453,
2.31910861,
-8.16940531
],
[
97.90976453,
-2.31910861,
8.16940531
],
[
-97.86290325,
-2.28405,
-8.09555905
],
[
97.86290325,
2.28405,
8.09555905
],
[
97.90976453,
-2.31910861,
-8.16940531
],
[
-97.90976453,
2.31910861,
8.16940531
],
[
-17.9565305,
2.16247497,
9.82873222
],
[
17.9565305,
-2.16247497,
-9.82873222
],
[
-17.90315537,
-2.16520346,
-9.85333812
],
[
17.90315537,
2.16520346,
9.85333812
],
[
-17.9565305,
2.16247497,
-9.82873222
],
[
17.9565305,
-2.16247497,
9.82873222
],
[
17.90315537,
2.16520346,
-9.85333812
],
[
-17.90315537,
-2.16520346,
9.85333812
]
] |
[] | null | null | null | null | null | null | 98.27736
| 56.38375
| null |
CO_4221258463920410627507490
|
422125846392041062750749054992748632703061783460482459448811281991580119724313391588274887586107752259821405343555971715650107948278131454148913151501681
|
7160035047456111992232319164895289565186100983733357423635865946698329677554687531472034832530195143286250858998607364718100662285659497915025132074371900
|
[
[
7.6083564,
0,
0
],
[
0.00002492,
3.47039648,
0
],
[
0,
0,
11.57932379
]
] |
[
[
2.7576779,
2.05655375,
4.29584654
],
[
4.85070309,
1.41384278,
7.28347741
],
[
6.56172588,
1.41384396,
1.49376912
],
[
1.04665511,
2.05655268,
10.08555494
],
[
2.75766561,
0.32135557,
1.49381558
],
[
4.85071538,
3.14904102,
10.08550849
],
[
1.04664282,
0.32135428,
7.28343096
],
[
6.56173817,
3.14904231,
4.29589299
],
[
2.40810152,
1.22198558,
5.90884034
],
[
5.20027946,
2.24841089,
5.67048362
],
[
1.39613853,
1.22199958,
0.11921562
],
[
6.21224251,
2.24839695,
11.460108
],
[
5.20026723,
0.51321265,
0.11917806
],
[
2.40811376,
2.95718388,
11.46014556
],
[
6.21223028,
0.51319866,
5.9088779
],
[
1.39615065,
2.95719788,
5.67044605
],
[
0.27644422,
2.11089185,
3.12786426
],
[
7.33193676,
1.35950463,
8.45145969
],
[
4.08063211,
1.3594723,
2.66183453
],
[
3.52774888,
2.11092424,
8.91748926
],
[
0.27643199,
0.37569361,
2.66179758
],
[
7.331949,
3.09470292,
8.91752621
],
[
3.52773665,
0.37572594,
8.45149659
],
[
4.08064434,
3.09467059,
3.12782731
]
] |
[
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_4262"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032161186786372920078786
|
10321611867863729200787868551517082051512825313321891135257059568744514616626606130870254388082249646958218307297037981851779564195657261926350212181718758
| 2025-04-16T18:21:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.382281
|
[
[
27.25027409,
-38.02900995,
21.06861019
],
[
-27.25027409,
38.02900995,
-21.06861019
],
[
-46.81652733,
-12.85101406,
21.47750372
],
[
46.81652733,
12.85101406,
-21.47750372
],
[
27.25027409,
-38.02900995,
-21.06861019
],
[
-27.25027409,
38.02900995,
21.06861019
],
[
46.81652733,
12.85101406,
21.47750372
],
[
-46.81652733,
-12.85101406,
-21.47750372
],
[
8.11349081,
19.33384215,
-16.28673727
],
[
-8.11349081,
-19.33384215,
16.28673727
],
[
7.15397897,
-12.79429492,
10.98645697
],
[
-7.15397897,
12.79429492,
-10.98645697
],
[
-8.11349081,
-19.33384215,
-16.28673727
],
[
8.11349081,
19.33384215,
16.28673727
],
[
-7.15397897,
12.79429492,
10.98645697
],
[
7.15397897,
-12.79429492,
-10.98645697
],
[
-4.11323365,
2.48334048,
-2.87498824
],
[
4.11323365,
-2.48334048,
2.87498824
],
[
22.52488248,
-3.92509549,
-15.12129538
],
[
-22.52488248,
3.92509549,
15.12129538
],
[
-4.11323365,
2.48334048,
2.87498824
],
[
4.11323365,
-2.48334048,
-2.87498824
],
[
-22.52488248,
3.92509549,
-15.12129538
],
[
22.52488248,
-3.92509549,
15.12129538
]
] |
[] | null | null | null | null | null | null | 53.0869
| 30.379378
| null |
CO_4518483504658802894274041
|
4518483504658802894274041778544838038353746861440328486737019590738358637012291678652641945953353126268939034401511574410570732665949014368236478807476308
|
13186731054486807715143000489491370568040343246392313941199650734999809877420144547160849920454387000758674208252014264260801837769348008455646039740160582
|
[
[
5.20156977,
0,
0
],
[
1.0962733,
5.42641305,
0
],
[
0,
0,
9.35702908
]
] |
[
[
2.53496932,
3.21568735,
3.47139117
],
[
3.7628735,
2.21072583,
5.88563828
],
[
4.93264087,
2.21072778,
1.20708617
],
[
1.36520197,
3.21568562,
8.14994339
],
[
1.98683279,
0.50248103,
1.20712369
],
[
4.31101003,
4.92393232,
8.14990587
],
[
0.81706536,
0.50247893,
5.88560076
],
[
5.48077747,
4.92393442,
3.47142869
],
[
2.03234604,
1.91073231,
4.77482046
],
[
4.26549677,
3.51568088,
4.58220899
],
[
1.34050647,
1.91075416,
0.09633587
],
[
4.9573364,
3.51565907,
9.26069332
],
[
3.71736023,
0.80247439,
0.0963055
],
[
2.58048258,
4.62393879,
9.26072369
],
[
4.40919986,
0.80245259,
4.77485084
],
[
1.8886429,
4.62396066,
4.58217862
],
[
0.85580057,
3.30065196,
2.52756709
],
[
5.44204224,
2.12576122,
6.82946237
],
[
3.21922765,
2.12571054,
2.15097741
],
[
3.07861516,
3.30070265,
7.20605189
],
[
0.30766403,
0.58744548,
2.15094751
],
[
5.99017879,
4.83896776,
7.20608179
],
[
2.53047862,
0.58749611,
6.82949221
],
[
3.7673642,
4.83891708,
2.52753719
]
] |
[
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_3008"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032159815951129361838209
|
103215981595112936183820965000391540459448655914472852027035249571658509292698152103493302780434054311541961941294183562584245134073549190844553943180972
| 2025-04-16T15:14:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.005599
|
[
[
-55.54537343,
-17.51108093,
-22.6589391
],
[
12.7420741,
-24.41768364,
10.64571463
],
[
54.88111356,
-34.88082211,
-18.54266893
],
[
-6.33409991,
8.38184895,
25.34073058
],
[
-14.6558155,
35.20095318,
0.90291841
],
[
14.18648059,
4.21665352,
-3.03975863
],
[
4.25652555,
-15.01760285,
6.89158855
],
[
-8.74943614,
20.47877047,
23.21393001
],
[
-12.12471088,
-11.88540851,
10.14785566
],
[
33.57089919,
16.27918121,
-5.37371376
],
[
-23.54314234,
20.80415579,
3.74235117
],
[
-18.89900611,
27.2821144,
-11.39206934
],
[
30.18733368,
-30.47934668,
-14.98441231
],
[
-4.66018578,
24.99634328,
-2.20825187
],
[
-3.7276241,
-11.93845466,
10.31203855
],
[
-21.84897397,
-30.9723291,
7.94622949
],
[
5.00749069,
-8.3256754,
2.33384303
],
[
26.75813821,
-7.84264173,
-6.26233858
],
[
-17.57757413,
-9.76945222,
-22.63400422
],
[
-14.26826768,
54.54315604,
-10.98109088
],
[
19.66191405,
-3.46326058,
19.66058478
],
[
0.68222618,
-5.67941845,
-3.06053098
]
] |
[] | null | null | null | null | null | null | 67.619812
| 31.838706
| null |
CO_2269675935983339468095403
|
2269675935983339468095403681578288405042057913660712742389422206123209587293757439124561404010420022028630172994484899379740142272385816218709385496526632
|
9774559587319837109924550548075636219841884564178928961959224933356677763288602536062455113765200475249146073467051648990229304615831985262730667132015603
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50036199,
6.934349,
2.44014499
],
[
4.44250001,
2.42338002,
2.13544902
],
[
1.48812199,
7.31024101,
2.58490799
],
[
1.57481102,
2.350396,
2.17452299
],
[
3.01770799,
4.50477798,
4.53455801
],
[
2.974338,
0.10571803,
0.05000101
],
[
5.78134602,
4.57235799,
4.42395801
],
[
5.88505698,
9.10888401,
0.14931302
],
[
4.43450102,
5.54274402,
0.84489599
],
[
4.43497601,
0.76550098,
1.05210301
],
[
1.50303998,
0.784037,
1.01389499
],
[
4.55255099,
8.23462699,
3.916853
],
[
4.30008401,
3.88390002,
3.44577799
],
[
1.53840902,
8.18696198,
4.11280702
],
[
1.48226199,
3.92386,
3.52622499
],
[
2.95096101,
6.16100302,
3.25276302
],
[
2.898945,
1.46350297,
3.29819802
],
[
0.00157002,
6.12021298,
3.34846801
],
[
3.02103201,
8.064753,
1.74376302
],
[
3.01162002,
2.87581398,
1.042816
],
[
5.922447,
7.79154799,
1.45028201
],
[
0.007077,
3.24149202,
1.29015398
]
] |
[
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_481"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032121656031109365058944
|
10321216560311093650589443708779240700747899975936799262425135624195289134990952354332712238648835411404384513262973796336783458495384187124255559938233371
| 2025-04-16T15:44:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.427234
|
[
[
31.7874576,
-0.41724007,
-9.42154567
],
[
-27.51409174,
-24.07559107,
-9.63906152
],
[
-36.70030191,
15.09687833,
13.14693081
],
[
21.88711099,
-41.33004686,
-33.19719026
],
[
-8.23063038,
20.12973057,
12.84874736
],
[
-41.74040953,
23.39906703,
8.70694039
],
[
20.57892307,
33.95462681,
13.36600696
],
[
33.86926469,
-5.26166734,
35.75113067
],
[
-16.31958495,
-1.81452624,
11.86051553
],
[
14.65795649,
64.78953406,
55.97597647
],
[
-0.82733008,
-3.16745567,
12.12254921
],
[
-3.26265498,
6.10685925,
-16.18154023
],
[
19.40134952,
-39.8249402,
-50.70750872
],
[
-10.5695037,
-36.65574926,
-44.32830323
],
[
-7.1745203,
-9.27919828,
-39.43439096
],
[
-2.65874562,
0.85278987,
18.65866807
],
[
16.76229869,
-0.60733746,
15.44841569
],
[
-19.14685122,
-7.94893702,
2.33902027
],
[
-7.72185719,
1.45809817,
-2.97164934
],
[
4.58310735,
-9.2004967,
-3.48285741
],
[
22.15695951,
2.08864259,
7.86878697
],
[
14.52716687,
-1.22079666,
-14.69209154
],
[
-20.20820848,
5.39941818,
19.14820853
],
[
1.86308795,
7.52833852,
-3.18576513
]
] |
[] | null | null | null | null | null | null | 86.866848
| 33.437992
| null |
CO_1290347478294207556321090
|
12903474782942075563210901505972286843617604066732309965962384729738457316268381674969367166256692254181306966680349057628484191716837673310742834786997434
|
2024783428580856719263395205641730662716561272822817221970612300163189575179118526337361065400152760440688958519488252355856994829701033651496746948428068
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.474726,
6.99735697,
2.35441701
],
[
4.465285,
2.45050999,
2.38922502
],
[
1.529363,
6.85915498,
2.19015002
],
[
1.49025802,
2.38383201,
2.41880999
],
[
2.96555799,
4.65532001,
4.63886901
],
[
2.98606102,
9.20176297,
0.01378999
],
[
5.88860998,
4.61036302,
4.62174901
],
[
5.92518798,
0.06804701,
4.574939
],
[
4.496314,
5.60992799,
0.80131602
],
[
4.41369498,
0.679831,
0.86807998
],
[
1.49400898,
5.57918798,
0.78183901
],
[
1.436187,
0.890294,
1.05216799
],
[
4.38993101,
8.38910701,
3.78494102
],
[
4.45507998,
3.77426,
3.85407099
],
[
1.46235402,
8.38009999,
3.87879399
],
[
1.49777101,
3.77124798,
3.69620202
],
[
2.93816699,
5.96137302,
3.10816798
],
[
3.06989799,
1.51251098,
3.25726103
],
[
5.91421798,
6.008634,
3.18560498
],
[
5.88042298,
1.545277,
3.32610302
],
[
2.89859802,
7.827495,
1.40986599
],
[
2.93109501,
3.32293198,
1.49364602
],
[
0.02609299,
7.77972501,
1.37495601
],
[
5.92437803,
3.23148999,
1.42133601
]
] |
[
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_370"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5195222164168915607538132
|
5195222164168915607538132383029722006698600784559103138445101639143807395262883813858505956057940884975684906076005471667260983353750712621391114331578373
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.257089
|
[
[
-13.50670316,
22.66938474,
38.8001107
],
[
-22.47334058,
0.3168989,
-11.07738817
],
[
-13.69666068,
-0.58388587,
-65.57895813
],
[
-22.31480351,
23.56246624,
12.36441217
],
[
16.16726078,
17.20090569,
-61.39392098
],
[
23.86367233,
6.08205009,
40.18109534
],
[
-4.86030892,
5.32834939,
-51.86663268
],
[
-7.9555766,
4.83969086,
62.73524339
],
[
-3.55588515,
-12.01501552,
32.17343805
],
[
14.49993725,
-44.74918146,
6.97888186
],
[
0.16730322,
5.99308491,
-1.73076633
],
[
16.98316589,
19.85840584,
-8.98446387
],
[
-40.32453417,
-4.90296549,
2.65611509
],
[
4.39116286,
-18.93710804,
23.12231309
],
[
-18.96001404,
-2.4871117,
19.89962129
],
[
6.90912847,
-15.459491,
2.32263493
],
[
8.86923426,
-14.5208424,
15.64891653
],
[
17.45387906,
-22.37823923,
-0.57336322
],
[
-3.70970649,
-30.11897949,
-32.98987487
],
[
13.45746987,
15.76875684,
-21.87211779
],
[
10.28454308,
21.1974825,
-2.76741946
],
[
18.31078248,
23.3353513,
1.95210919
]
] |
[] | null | null | null | null | null | null | 66.996561
| 36.994
| null |
CO_9917398708541081001913044
|
9917398708541081001913044769670270847475730720958783373160125156695718824288593906784149577518475816507562282704419784030388744209293261131564891730927437
|
8061788540009045755931339926660933515743312699522504207625200281989713635830797577457640247774185094246646511889718495955018232051965229786642208738213785
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.89619798,
3.401279,
3.25108098
],
[
3.58637398,
2.25070398,
5.84123798
],
[
4.40117401,
2.24845302,
1.30243301
],
[
0.83973503,
3.23234001,
8.13133201
],
[
1.78083099,
0.49494499,
1.32249698
],
[
3.20337602,
4.97720298,
8.02339398
],
[
0.651585,
0.34565101,
6.04918803
],
[
4.44843298,
4.962412,
3.35913601
],
[
3.45576801,
3.53477099,
4.40694702
],
[
0.812992,
1.98634798,
0.19106998
],
[
4.29173201,
3.61473899,
9.04841302
],
[
3.37125099,
0.82014399,
0.20989498
],
[
1.72120002,
4.641544,
9.16150798
],
[
4.15320002,
0.93475198,
4.59701299
],
[
0.96727802,
4.75938299,
4.46151001
],
[
0.12973198,
3.51237902,
2.39254402
],
[
0.12094399,
2.24896997,
6.50761502
],
[
2.59414298,
2.06365702,
2.22521002
],
[
2.51267397,
3.440038,
7.150904
],
[
0.07042,
0.701537,
2.22397402
],
[
2.37057798,
0.61027599,
6.680281
],
[
2.71927398,
4.711196,
2.31214802
]
] |
[
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_2139"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1084436467945286956544297
|
10844364679452869565442979670766635657730886095715717490399596985515193281154152870587854037665432019602984019811945066223840168354995909802043975669388036
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.898768
|
[
[
-0.00353313,
0.00353313,
0
],
[
0.00353313,
-0.00353313,
0
],
[
-0.01086523,
-0.01362175,
-17.88476891
],
[
0.01086523,
0.01362175,
17.88476891
],
[
-0.01362175,
-0.01086523,
-17.88476891
],
[
0.01362175,
0.01086523,
17.88476891
]
] |
[] | null | null | null | null | null | null | 17.884777
| 11.92485
| null |
CO_5731605827843742753571199
|
5731605827843742753571199167299463945709658377150861190343893908686960800018061490146197256036802951736630123903248497000059521299414657375693676800928493
|
11934900625316477948704178606476887152252004460032540734167144859902310516562538998100330407693591150756712702845255001053896865533161465073155034912093942
|
[
[
3.89855803,
0,
0
],
[
0.77198358,
3.8213605,
0
],
[
-2.33530632,
-1.9107093,
5.00074343
]
] |
[
[
0.5788533,
2.86616651,
1.25018599
],
[
1.75638199,
-0.95551531,
3.7505576
],
[
0.19303674,
0.95533454,
0.8145803
],
[
2.14219843,
0.95531656,
4.18616334
],
[
-0.19301116,
-0.9553136,
3.31495191
],
[
2.52824621,
2.8659646,
1.68579168
]
] |
[
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_6391"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032632889241922153643135
|
10326328892419221536431357100194885657205304951258355469263298906405484959435451495361004869433026749046657196525029119670185448362334256198947018248265436
| 2025-04-16T17:26:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,890.782591
|
[
[
0.35026442,
6.09729527,
53.09259977
],
[
-0.35026442,
-6.09729527,
-53.09259977
],
[
0.00233664,
-6.09853366,
-53.10908307
],
[
-0.00233664,
6.09853366,
53.10908307
],
[
0.33913305,
6.10254951,
-53.10484326
],
[
-0.33913305,
-6.10254951,
53.10484326
],
[
-0.00023075,
6.1056908,
-53.09039592
],
[
0.00023075,
-6.1056908,
53.09039592
],
[
68.11825529,
7.55233597,
-33.32934399
],
[
-68.11825529,
-7.55233597,
33.32934399
],
[
-68.12660891,
7.54867005,
-33.31246884
],
[
68.12660891,
-7.54867005,
33.31246884
],
[
-68.16205229,
-7.54801943,
-33.32101812
],
[
68.16205229,
7.54801943,
33.32101812
],
[
68.10561288,
-7.54690703,
-33.34276981
],
[
-68.10561288,
7.54690703,
33.34276981
],
[
-28.40246485,
11.70482613,
50.21882897
],
[
28.40246485,
-11.70482613,
-50.21882897
],
[
-28.39128478,
-11.70676413,
-50.1988335
],
[
28.39128478,
11.70676413,
50.1988335
],
[
-28.39589521,
11.70789748,
-50.18004131
],
[
28.39589521,
-11.70789748,
50.18004131
],
[
28.39628705,
11.70366475,
-50.22448186
],
[
-28.39628705,
-11.70366475,
50.22448186
]
] |
[] | null | null | null | null | null | null | 76.245185
| 62.840686
| null |
CO_9726732296401696981426934
|
9726732296401696981426934170301577657831641565977917522341989428090884017842058848337857778403265142242559643561482426756059940854385526914820925625528289
|
9206857595205949193295611584558205067678042163796518686695545661377321846012344533487909919593729677992385380735152419391819795529044901673710590810371876
|
[
[
8.65644606,
0,
0
],
[
0.00002691,
3.07102545,
0
],
[
0,
0,
13.77167557
]
] |
[
[
3.13756109,
1.81988674,
5.10919353
],
[
5.51891153,
1.25113842,
8.66248245
],
[
7.46563647,
1.25113941,
1.77658944
],
[
1.19083621,
1.81988586,
11.99508666
],
[
3.13754799,
0.28437407,
1.77664467
],
[
5.51892469,
2.78665121,
11.99503143
],
[
1.19082305,
0.28437302,
8.66242722
],
[
7.46564963,
2.78665226,
5.10924876
],
[
2.73982918,
1.08136017,
7.02758079
],
[
5.91664351,
1.98966504,
6.74409519
],
[
1.58846315,
1.08137264,
0.14178714
],
[
7.06800959,
1.98965258,
13.62988843
],
[
5.91663034,
0.45415226,
0.14174242
],
[
2.73984234,
2.6168729,
13.62993315
],
[
7.06799642,
0.45413985,
7.02762546
],
[
1.58847614,
2.61688537,
6.74405052
],
[
0.31452486,
1.86797176,
3.72007321
],
[
8.34194782,
1.20305339,
10.05160271
],
[
4.64275934,
1.20302493,
3.16580853
],
[
4.01371334,
1.86800029,
10.60586721
],
[
0.3145117,
0.33245904,
3.16576457
],
[
8.34196098,
2.73856618,
10.60591117
],
[
4.01370024,
0.3324875,
10.05164661
],
[
4.64277245,
2.73853766,
3.72002925
]
] |
[
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_4198"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032661576356952280879156
|
10326615763569522808791567913624385285562341665951065467387904011261799757920420801561282051308260653713285049594467054053989487376357994595381163262516584
| 2025-04-16T16:32:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.437592
|
[
[
-12.36533572,
2.38602168,
45.55557157
],
[
41.48663859,
-3.70948254,
20.87404932
],
[
16.84904614,
26.30738568,
-3.18428891
],
[
-101.7514359,
-14.60437836,
8.80430844
],
[
14.25495369,
7.43998886,
-60.99703312
],
[
-30.70867227,
-25.97604651,
25.15758762
],
[
23.85613015,
1.3048646,
-0.35048129
],
[
44.42597196,
-10.04536642,
-10.57964131
],
[
-14.13111875,
0.95659423,
27.63181908
],
[
-9.36572205,
-13.62706103,
-15.20019288
],
[
0.02261212,
-19.96773765,
11.61079555
],
[
12.67135524,
6.76542378,
8.67443557
],
[
-7.54454916,
-12.38269359,
-16.73758776
],
[
3.68432371,
47.03162245,
-54.25191965
],
[
-18.40446339,
-1.33597728,
-1.20783261
],
[
-3.70487184,
5.02438678,
-10.96842752
],
[
3.26897265,
-3.17290584,
12.70427993
],
[
9.81649554,
24.53927309,
10.77699379
],
[
-11.26453312,
4.21477838,
-5.24684911
],
[
6.23966361,
-14.26905844,
-36.76781663
],
[
-5.26450087,
7.4960016,
40.2558442
],
[
2.10830227,
-14.74906974,
21.78649662
],
[
35.82072325,
0.37345015,
-18.34011118
]
] |
[] | null | null | null | null | null | null | 103.170531
| 36.137352
| null |
CO_9639681508727826213732139
|
9639681508727826213732139141326135575496766046004673877752864390184885917039832185911551144051952523581561854500908995766675541239002421286388842510293589
|
1253752483718915868094449381898760760681930202584283836878371825357003648765026716960408077545243477300277551669742075697262109030761302916397430570240175
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.84494099,
6.78338299,
1.09104601
],
[
3.60247197,
2.87979302,
1.245374
],
[
-0.00259202,
6.62141998,
1.18668898
],
[
0.14324701,
2.75528301,
1.12351601
],
[
5.58776123,
2.82438223,
3.75547379
],
[
5.69267623,
-0.99967975,
3.57315079
],
[
1.94585021,
2.87619525,
3.78406179
],
[
1.81100822,
-0.84585676,
3.57240682
],
[
3.92696002,
4.74635898,
0.785077
],
[
3.94004102,
1.06899202,
0.82796702
],
[
0.146886,
4.74843902,
0.77574199
],
[
-0.16051798,
0.85078298,
0.71582902
],
[
5.83555922,
4.68780621,
4.06886679
],
[
5.85349521,
0.80920224,
4.14667579
],
[
1.98864922,
4.78048022,
4.04251583
],
[
1.61761421,
0.97703525,
4.0950328
],
[
3.79598421,
2.82374622,
3.20330082
],
[
3.7424102,
-1.17434677,
3.09332583
],
[
0.0441972,
-1.16511278,
3.20899583
],
[
5.70661201,
6.81917998,
1.71778201
],
[
5.97617601,
2.81067702,
1.70758498
],
[
1.887684,
6.94438099,
1.51492599
],
[
1.77628102,
2.69181899,
1.83521501
]
] |
[
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_5960"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032617508352545365313997
|
10326175083525453653139970430978095772531245093023295543274277414695579042977482782969539639276650216709301867806860125006194017552901892279802726880945595
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,068.557528
|
[
[
57.82535859,
-65.12383274,
-39.61852742
],
[
9.55851282,
-52.98030165,
-3.81542789
],
[
-92.9869505,
-85.20106982,
-105.08476048
],
[
2.54704913,
-33.72903734,
-24.60466069
],
[
-49.69485278,
13.41478527,
23.48302287
],
[
22.47897252,
69.1151553,
-8.04876771
],
[
-11.5693352,
-13.85669465,
-11.13017554
],
[
-38.91654359,
3.86022545,
74.5541168
],
[
-34.70377994,
15.2956439,
45.64028306
],
[
-57.01299368,
-15.29839361,
-38.81242412
],
[
-4.82564216,
32.73902154,
-15.17437663
],
[
-40.03361969,
65.80909544,
36.20724248
],
[
31.20916884,
-70.11663825,
-45.32812792
],
[
46.6533099,
79.2312618,
114.61629566
],
[
33.66868684,
-0.12885136,
23.30996172
],
[
75.02013546,
-14.59810968,
20.93348307
],
[
-22.805778,
16.38344735,
-7.67930539
],
[
-48.05911051,
-10.76221746,
-3.54193441
],
[
49.70669054,
-55.20044734,
4.12418297
],
[
37.99382563,
40.11644217,
-16.3538879
],
[
16.15945302,
4.88605552,
-13.79472806
],
[
17.78742208,
76.14445986,
-9.88147741
]
] |
[] | null | null | null | null | null | null | 164.160294
| 68.619659
| null |
CO_2756976142611504215399958
|
2756976142611504215399958586524946962445572334931842395465678869294061314150092018047102268201916028174048932497626946749104550148454560876418065281941546
|
13340487628602060583876050138869842336817172440818246062541019221351451807655536980818079898256796811111961719878838433681980818335655336937124969610462986
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52183802,
6.86371601,
2.537071
],
[
4.21124002,
2.63836802,
2.187314
],
[
1.55143398,
7.65408198,
2.36985401
],
[
1.48689197,
2.23574001,
2.60572
],
[
3.05500101,
4.74187098,
4.26627298
],
[
3.21938098,
9.05505901,
0.05399301
],
[
5.73376902,
4.22941202,
4.55262798
],
[
0.16176202,
0.14089,
0.16307301
],
[
4.52240302,
5.45836401,
0.57184598
],
[
4.57471399,
0.79308599,
1.04110099
],
[
1.48127597,
0.36193401,
1.431729
],
[
4.59871302,
8.04532298,
3.87744798
],
[
4.32953199,
4.50407602,
3.06298201
],
[
1.10797799,
8.15849098,
3.87421698
],
[
1.35163199,
3.77504498,
3.60983701
],
[
2.55061,
6.19393002,
3.08031299
],
[
3.23810502,
1.419718,
3.41657201
],
[
0.25849901,
6.10166299,
2.94028697
],
[
3.13746397,
8.07062702,
1.53071298
],
[
2.54145799,
2.98842501,
1.30531999
],
[
5.76914399,
7.85018898,
1.46987898
],
[
5.90044,
2.57401202,
1.39952698
]
] |
[
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_526"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1084111024396121492654456
|
10841110243961214926544565930334822503504891301569767164031453465878128394857939222213521085467880664985561353434664491898971194102116443393830852508664459
| 2025-04-16T20:38:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.934672
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.39019223,
38.69483692
],
[
0,
0.39019223,
-38.69483692
],
[
0,
0.39313786,
38.69762826
],
[
0,
-0.39313786,
-38.69762826
]
] |
[] | null | null | null | null | null | null | 38.699625
| 25.79881
| null |
CO_1031650919190886241745916
|
10316509191908862417459163263989570945371577012134722057773802334208866544840594826685066058039424439173921748613700246946140603820718643343777305811303624
|
8900942929840844405811750298414486872430985776062879753064439214648240663790647349493080850139122089265653281009150303241742875571314315071151020308806860
|
[
[
4.06898364,
0,
0
],
[
0,
3.43295473,
0
],
[
0,
-0.00007755,
5.38925357
]
] |
[
[
2.03449171,
1.71643854,
2.69462695
],
[
0,
0,
0
],
[
2.03449171,
0.66901719,
1.0502862
],
[
2.03449171,
2.76385993,
4.33896765
],
[
0,
1.04739044,
3.74491418
],
[
0,
2.38548663,
1.64433972
]
] |
[
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_1863"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083525095931935398764902
|
10835250959319353987649021578080233981968272787974098479886699485822158607606552917276192330889305495400977541229978698036184544102982870715372117276403614
| 2025-04-16T17:50:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.458489
|
[
[
-37.13364052,
15.38863228,
83.55910812
],
[
-22.04578086,
31.1801411,
-94.01005181
],
[
44.75506538,
14.36038148,
-43.77192698
],
[
-32.16545532,
36.84264223,
74.15699111
],
[
-2.33482236,
-41.75040726,
5.9687446
],
[
34.11597617,
-34.6110087,
89.6157825
],
[
16.85671431,
-8.91384298,
-116.2632248
],
[
16.07050145,
4.00404906,
62.75658229
],
[
-21.25173221,
-14.90991515,
35.29972752
],
[
-6.88019161,
5.52581398,
-0.79362171
],
[
-6.20615115,
-31.13308363,
-24.00939175
],
[
47.71518499,
26.39763823,
-54.96966621
],
[
13.09364684,
-10.9079162,
-25.30204089
],
[
-21.69208835,
29.39589487,
-28.74573295
],
[
22.03555917,
14.54626709,
1.80801265
],
[
42.15972774,
-9.70447742,
4.62847853
],
[
-18.65625442,
14.92815467,
41.81249984
],
[
27.65692186,
-60.94329417,
-55.61016646
],
[
7.36497442,
-50.99078306,
-8.24029233
],
[
-78.80893537,
25.2787572,
9.88754338
],
[
-30.71492708,
-11.41133718,
46.67359218
],
[
2.6205245,
25.69847405,
11.56971316
],
[
3.44519603,
31.72923394,
-16.02063168
]
] |
[] | null | null | null | null | null | null | 117.816564
| 60.120841
| null |
CO_9203742485267418790910450
|
9203742485267418790910450478748154366459460960287915831280228628625678755142560622738112055155356735218527632017954406064731295884726176764117996220719526
|
7449506372333481222537851400054664012926248636301672037792723987247151628920299596540718240207003001617798145863958787900333745095193159578826695304068045
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.96174902,
3.19269299,
3.38290099
],
[
3.30655198,
2.30011998,
5.99599402
],
[
4.18907797,
2.20724001,
1.532127
],
[
0.84512999,
3.36475402,
7.760413
],
[
2.044439,
0.19210902,
1.39192403
],
[
3.23799098,
5.27746598,
7.87949598
],
[
0.64949099,
0.59728898,
5.91742501
],
[
4.57090502,
4.83516101,
3.37804499
],
[
1.78641498,
2.00251001,
4.76877302
],
[
3.65687198,
3.52534402,
4.54222198
],
[
4.88662598,
3.187546,
0.025482
],
[
3.07912499,
1.105935,
0.25616502
],
[
1.74079201,
4.70274102,
9.09789501
],
[
4.32544002,
0.56218002,
4.83156001
],
[
1.026784,
4.66305701,
4.31487002
],
[
0.15462797,
3.19653201,
2.58060398
],
[
5.11313501,
2.11892398,
6.619068
],
[
2.729878,
1.717148,
2.63220802
],
[
2.60128402,
3.71431501,
7.06738797
],
[
0.36736601,
0.53909398,
1.884629
],
[
5.10211098,
4.80728803,
6.98454501
],
[
2.42388401,
0.65950699,
6.639225
],
[
3.05580901,
4.19952197,
2.14297598
]
] |
[
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_2853"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083482126013444090438462
|
10834821260134440904384627539252271452817246920295580091577088521435892529967181414067593859489910079450318170274377216843387160416478196983587705558881866
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.130274
|
[
[
-78.01210218,
-31.07333505,
79.60439711
],
[
-1.59847954,
-47.10344691,
-93.34038396
],
[
16.27670443,
-48.06921328,
-24.63347863
],
[
-75.7962665,
-4.90300767,
14.79637183
],
[
-27.00282789,
81.53042392,
-49.73009315
],
[
-9.32439476,
43.58440434,
39.76719247
],
[
-16.41902379,
31.72549809,
-97.59568527
],
[
66.54829274,
32.5660793,
74.62222608
],
[
18.19168395,
-15.8069638,
4.75269143
],
[
53.07612328,
21.86908127,
38.15716877
],
[
-7.9047343,
-9.35787919,
15.63735877
],
[
-43.95003965,
-45.53504438,
-40.74277481
],
[
47.51615329,
29.86483794,
25.42325238
],
[
-19.20329063,
-28.54263642,
-13.29851347
],
[
-6.9873544,
9.97216398,
25.34376003
],
[
24.30700867,
43.1034137,
19.98983194
],
[
1.62576521,
-26.48053772,
15.95441849
],
[
-6.86803193,
-49.41383807,
-41.1352479
],
[
14.12848796,
0.13520413,
14.09469577
],
[
15.08715325,
10.38665462,
-36.85524953
],
[
10.69582249,
10.95772311,
30.11523657
],
[
12.25258997,
13.98116633,
29.48605653
],
[
13.36076659,
-23.39075531,
-30.4132173
]
] |
[] | null | null | null | null | null | null | 115.707823
| 58.98845
| null |
CO_1201116852127625735138082
|
12011168521276257351380821617548313776671685967783201150216318693863543262453193666009094902745096373837490405893345522252398875710405865475931031149137981
|
3594738629569830338571425792475366630697434348434775962160862759735614701547791994621140110997410733938881960862310093384873973578222137264811219227300727
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.99669001,
3.187537,
3.33551899
],
[
3.29536703,
2.42797799,
5.982237
],
[
4.29239899,
2.202674,
1.47458702
],
[
0.965923,
3.38905802,
7.80661801
],
[
1.97044102,
0.05854097,
1.45162803
],
[
3.27399102,
5.184536,
7.92434899
],
[
0.65295303,
0.57397602,
5.89505197
],
[
4.48224402,
4.84847299,
3.349976
],
[
1.59222899,
2.08498001,
4.89504498
],
[
3.42279899,
3.59670198,
4.405716
],
[
0.18959802,
2.642569,
9.25354699
],
[
3.45754699,
0.93071102,
0.31541102
],
[
1.51168298,
4.73803402,
9.01049101
],
[
4.37937001,
0.90451701,
4.81300198
],
[
1.02985201,
4.75879401,
4.20823102
],
[
0.17035401,
3.052478,
2.61763602
],
[
4.98755702,
2.27122601,
6.72900098
],
[
2.76685601,
1.71342598,
2.57559198
],
[
2.477843,
3.85184702,
6.80480699
],
[
0.14430701,
0.50653799,
2.10807701
],
[
4.92067298,
4.75691802,
7.00608401
],
[
2.39146201,
0.87657402,
6.85117398
],
[
3.05900699,
4.29774299,
2.111725
]
] |
[
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_2502"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083506712023369012148625
|
10835067120233690121486251424203297476081077002134539541478757847737859360247312061802277023486931734494264147816224743104734559506029277612869256763430548
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.177933
|
[
[
-0.13675735,
-0.26106821,
283.14015849
],
[
0.13675735,
0.26106821,
-283.14015849
],
[
0.08737712,
0.10318177,
-120.98160621
],
[
-0.08737712,
-0.10318177,
120.98160621
],
[
-0.068718,
-0.00016789,
-50.02584908
],
[
0.068718,
0.00016789,
50.02584908
]
] |
[] | null | null | null | null | null | null | 283.140312
| 151.38263
| null |
CO_5051627963315347074699771
|
5051627963315347074699771153167017010355597746036165685202790491460286530328231455747662353277668254334834177301524306642765674805990758264327127110832582
|
2646543438984047854760169258865739344349833380163860893791869764650697053036642036496485801701733376577075184216892635926891680507454126106842222371014469
|
[
[
4.7235103,
0,
0
],
[
-0.00000767,
3.1490065,
0
],
[
-2.36178298,
-1.5745513,
5.23285562
]
] |
[
[
-0.00020301,
2.36186927,
1.30821363
],
[
2.36192271,
-0.7874144,
3.92464128
],
[
0.00004971,
0.78724307,
0.85238929
],
[
2.36166988,
0.78721174,
4.38046567
],
[
-0.00002024,
-0.78724598,
3.46881699
],
[
2.36173978,
2.36170073,
1.76403802
]
] |
[
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_6955"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032366194096810477426418
|
10323661940968104774264185033080019306151574658027172077348932332765019214167054495193834107341813436519647812639476291527603583737985351694939598199152725
| 2025-04-16T18:33:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.314676
|
[
[
-41.11166324,
-16.84838871,
8.01691351
],
[
-27.85773046,
21.91278058,
-1.04122192
],
[
53.67864731,
-28.46943371,
-10.51456854
],
[
-11.98670833,
28.2524776,
11.64758916
],
[
-13.3846103,
-22.14551331,
42.49408927
],
[
-21.00996693,
35.22675584,
9.68898053
],
[
8.53769917,
7.87913465,
33.98520778
],
[
16.59400906,
6.00370524,
-25.42464451
],
[
2.86371701,
3.13918359,
25.87529935
],
[
-5.86898385,
-11.98077544,
-17.05822251
],
[
-2.31564541,
55.27215261,
34.54225587
],
[
-7.50371848,
9.47730642,
14.02932205
],
[
2.55182065,
-32.06066427,
3.38287978
],
[
11.64036889,
-20.27148339,
-56.98714912
],
[
18.48552992,
10.92622565,
-6.75221482
],
[
-27.70038307,
-4.21644372,
2.34318306
],
[
15.17797261,
3.74694772,
-32.10243946
],
[
9.54598932,
-36.10325608,
-5.43367215
],
[
-14.59508731,
2.35262106,
-16.61426331
],
[
-18.15460354,
10.17468663,
-4.14546581
],
[
55.8366724,
0.03479275,
-21.01184887
],
[
-11.82958489,
-4.32489361,
-16.23149407
],
[
8.40625212,
-17.97791811,
27.31148501
]
] |
[] | null | null | null | null | null | null | 65.219173
| 36.56108
| null |
CO_1192250725084667481304713
|
11922507250846674813047139364582921048653833633685122013723612669067312245442924290855478160654544742456119721059956278285899583511209731394243859089268097
|
4986524766881334447888978920074861383889021702248689839799342192437415580812331229348601699817124307782838001943439838223041806439339189124198780197576100
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.88843698,
6.60646501,
1.24638499
],
[
3.85768099,
2.81392903,
1.19283098
],
[
-0.01911499,
6.70084801,
1.28040399
],
[
0.02918698,
2.84741298,
1.07450203
],
[
5.56464725,
2.94502221,
3.58867183
],
[
5.74588321,
-1.00518176,
3.63771179
],
[
1.85888622,
2.79489621,
3.54001779
],
[
1.8769762,
-1.00844076,
3.71989482
],
[
3.71858098,
4.74749502,
0.67007202
],
[
4.01345299,
0.93295701,
0.91304603
],
[
0.16511701,
4.685355,
0.63968301
],
[
0.00828401,
0.87761401,
0.78149399
],
[
5.73449822,
4.80650521,
4.05154481
],
[
5.51257922,
0.97445022,
4.11747881
],
[
1.54703921,
4.73413922,
4.0979818
],
[
2.07056723,
0.95132824,
4.07062583
],
[
3.69753523,
2.96127721,
3.3248468
],
[
3.84588224,
-0.76810977,
3.21563483
],
[
0.02250321,
-0.75977375,
3.34988181
],
[
5.80040503,
6.35502798,
1.66100298
],
[
5.63974702,
2.99668198,
1.70389502
],
[
1.92993102,
6.627974,
1.79514598
],
[
1.84168802,
2.894799,
1.49999297
]
] |
[
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_5990"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1083902888065914248145270
|
10839028880659142481452706454192526572645304817059614276955302015427692167664215955341511721130936916831927166235777456456393544908364190514603415672052346
| 2025-04-16T15:23:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.356052
|
[
[
-0.48437002,
-33.77955773,
-13.70745598
],
[
-27.74812599,
-12.17481167,
-25.44301002
],
[
1.65775247,
-6.86749314,
23.7784079
],
[
-12.13972503,
-13.7959455,
22.37382473
],
[
25.00438207,
12.64148803,
-2.53127932
],
[
4.22036869,
13.90773994,
2.15568845
],
[
-14.63354625,
15.79639925,
-2.22906586
],
[
-3.42825096,
4.54943408,
31.38905842
],
[
-21.20817304,
10.03751675,
-13.95156497
],
[
-7.10638299,
-7.59028415,
-25.51395283
],
[
19.34621163,
22.0637333,
-14.36052135
],
[
-4.55442927,
32.76240319,
4.28516145
],
[
23.71185892,
15.30254225,
28.98625276
],
[
7.9037898,
22.82629838,
0.06421942
],
[
-21.92531796,
1.51683259,
-8.97341686
],
[
-18.22590309,
-9.35496866,
-13.2378133
],
[
14.78307173,
23.23992832,
5.52175595
],
[
7.72052084,
-26.98751986,
-4.64379337
],
[
-5.49213363,
-65.23902044,
33.33380747
],
[
15.92935762,
6.33859169,
5.64028793
],
[
4.40318975,
20.39883757,
-45.38592463
],
[
12.2658411,
-25.59212978,
12.44934761
]
] |
[] | null | null | null | null | null | null | 73.467245
| 31.307997
| null |
CO_5609789433836265042685896
|
560978943383626504268589684784752099326019165011520840668913368218814440588298552749060306821804567897468066128035209841331626760055748442431792943983075
|
4799487943872248275489627883810690025481226596718079423843808080763344304572554739093659781918167831298097589344222515127935061181055613176459403298598001
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.39615101,
6.98949102,
2.32244301
],
[
4.446831,
2.29232801,
2.35093402
],
[
1.516651,
7.12036602,
2.43427202
],
[
1.54856801,
2.46390701,
2.02004499
],
[
2.94606501,
4.64985203,
4.58244299
],
[
3.02063201,
0.04356902,
4.60016101
],
[
5.821093,
4.52077897,
4.484488
],
[
0.00024898,
9.083071,
0.14279202
],
[
4.68024199,
5.54360499,
1.01696998
],
[
4.55273202,
0.92162399,
1.01104002
],
[
1.313547,
0.90978402,
0.93654499
],
[
4.485228,
8.22387702,
3.90296702
],
[
4.29585001,
3.69968998,
3.600812
],
[
1.47987,
8.20973597,
3.96200299
],
[
1.58921501,
3.767768,
3.73000401
],
[
3.04096898,
6.160775,
3.403023
],
[
2.77972999,
1.26201302,
3.15561899
],
[
0.07321601,
6.09636,
3.31671801
],
[
2.96140898,
8.21115697,
1.52460199
],
[
3.02428698,
3.222187,
1.29887397
],
[
0.008653,
7.95711998,
1.722685
],
[
5.87626301,
3.29329498,
1.36832198
]
] |
[
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_597"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1084047846473103089322521
|
10840478464731030893225213616889045963053892673257687118251571139988332606261892131132381661993509997791216895306109725171028639088526343054941852009366430
| 2025-04-16T20:37:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,926.422781
|
[
[
-3.45957344,
-47.7014163,
20.80808784
],
[
3.45957344,
47.7014163,
-20.80808784
],
[
0.96517888,
-6.17631169,
-7.45794865
],
[
-0.96517888,
6.17631169,
7.45794865
],
[
-3.45957344,
-47.7014163,
-20.80808784
],
[
3.45957344,
47.7014163,
20.80808784
],
[
-0.96517888,
6.17631169,
-7.45794865
],
[
0.96517888,
-6.17631169,
7.45794865
],
[
47.4266564,
51.98515051,
-14.1372756
],
[
-47.4266564,
-51.98515051,
14.1372756
],
[
-24.03595687,
9.94068748,
20.61951565
],
[
24.03595687,
-9.94068748,
-20.61951565
],
[
-47.4266564,
-51.98515051,
-14.1372756
],
[
47.4266564,
51.98515051,
14.1372756
],
[
24.03595687,
-9.94068748,
20.61951565
],
[
-24.03595687,
9.94068748,
-20.61951565
],
[
12.65860099,
32.53307053,
37.89293832
],
[
-12.65860099,
-32.53307053,
-37.89293832
],
[
18.02272955,
38.08096492,
15.47329479
],
[
-18.02272955,
-38.08096492,
-15.47329479
],
[
12.65860099,
32.53307053,
-37.89293832
],
[
-12.65860099,
-32.53307053,
37.89293832
],
[
-18.02272955,
-38.08096492,
15.47329479
],
[
18.02272955,
38.08096492,
-15.47329479
]
] |
[] | null | null | null | null | null | null | 71.77469
| 43.87655
| null |
CO_6547499039074936498677807
|
654749903907493649867780731790256515274775800214409917638234123051338396211520976478960022533869170515042831370723303972567532646783201299407668798785994
|
1852796043163413613441592174215865877687061593152543175735749907040572574328914395111897929458260748534669931380598893228701712229776845147222726275085897
|
[
[
6.21587587,
0,
0
],
[
1.31004659,
6.4845636,
0
],
[
0,
0,
11.18164975
]
] |
[
[
3.02928833,
3.84274639,
4.14831245
],
[
4.49663383,
2.64181737,
7.03333775
],
[
5.89450583,
2.6418197,
1.44246797
],
[
1.63141635,
3.84274431,
9.73918235
],
[
2.37426519,
0.60046483,
1.44251281
],
[
5.15165699,
5.88409912,
9.73913752
],
[
0.9763931,
0.60046232,
7.03329291
],
[
6.54952908,
5.88410163,
4.14835728
],
[
2.42865352,
2.28332511,
5.70591045
],
[
5.09726864,
4.20123865,
5.47573974
],
[
1.60190523,
2.28335122,
0.11512137
],
[
5.924017,
4.20121259,
11.06652851
],
[
4.44224547,
0.9589569,
0.11508507
],
[
3.08367669,
5.52560686,
11.06656481
],
[
5.26899384,
0.95893084,
5.70594675
],
[
2.25692827,
5.52563298,
5.47570345
],
[
1.02268168,
3.9442791,
3.02044267
],
[
6.50324048,
2.54028466,
8.16120753
],
[
3.84697704,
2.54022409,
2.570418
],
[
3.67894512,
3.94433966,
8.611232
],
[
0.36765852,
0.70199735,
2.57038227
],
[
7.15826365,
5.78256647,
8.61126773
],
[
3.02392195,
0.70205785,
8.16124319
],
[
4.50200021,
5.78250591,
3.02040694
]
] |
[
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_2967"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032584062789436808843032
|
10325840627894368088430329846389555741840352512084086296709734827062178943474068394449619008055371856807629206009021979273653075003546763149914456616781102
| 2025-04-16T18:35:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,955.674054
|
[
[
9.1866929,
-36.65306975,
20.81944995
],
[
-9.1866929,
36.65306975,
-20.81944995
],
[
-15.48308273,
-6.77996908,
2.17562106
],
[
15.48308273,
6.77996908,
-2.17562106
],
[
9.1866929,
-36.65306975,
-20.81944995
],
[
-9.1866929,
36.65306975,
20.81944995
],
[
15.48308273,
6.77996908,
2.17562106
],
[
-15.48308273,
-6.77996908,
-2.17562106
],
[
28.47656989,
33.76677545,
-11.5098805
],
[
-28.47656989,
-33.76677545,
11.5098805
],
[
-12.44302994,
3.58445112,
13.90676741
],
[
12.44302994,
-3.58445112,
-13.90676741
],
[
-28.47656989,
-33.76677545,
-11.5098805
],
[
28.47656989,
33.76677545,
11.5098805
],
[
12.44302994,
-3.58445112,
13.90676741
],
[
-12.44302994,
3.58445112,
-13.90676741
],
[
3.79163344,
12.87392007,
14.89569176
],
[
-3.79163344,
-12.87392007,
-14.89569176
],
[
17.57484564,
16.15876022,
-0.30943373
],
[
-17.57484564,
-16.15876022,
0.30943373
],
[
3.79163344,
12.87392007,
-14.89569176
],
[
-3.79163344,
-12.87392007,
14.89569176
],
[
-17.57484564,
-16.15876022,
-0.30943373
],
[
17.57484564,
16.15876022,
0.30943373
]
] |
[] | null | null | null | null | null | null | 45.646331
| 28.126508
| null |
CO_2116734260480840996150927
|
2116734260480840996150927878874498027876029863805258816096469130056627368397232907312102768654078819064942390268814595042116161454435779931663113945118992
|
6303342723572657483402295784985188664135684477440710517517973012382063582152792211838479680500289372148969191656818362615557833051873534257088092928436199
|
[
[
5.50170842,
0,
0
],
[
0.87343903,
5.78997124,
0
],
[
0,
0,
9.87481232
]
] |
[
[
2.51170382,
3.43113154,
3.66348497
],
[
3.86344355,
2.35883954,
6.21132757
],
[
5.10070827,
2.35884149,
1.27388181
],
[
1.27443912,
3.4311298,
8.60093085
],
[
2.07498443,
0.53614602,
1.27392141
],
[
4.30016296,
5.25382522,
8.60089125
],
[
0.8377197,
0.5361439,
6.21128797
],
[
5.53742769,
5.25382734,
3.66352457
],
[
2.04887816,
2.03874723,
5.03904119
],
[
4.32626922,
3.75122384,
4.8357713
],
[
1.31711717,
2.03877063,
0.10166672
],
[
5.05803027,
3.75120049,
9.77314554
],
[
3.88954981,
0.85623816,
0.10163469
],
[
2.48559756,
4.93373291,
9.77317757
],
[
4.62131086,
0.85621481,
5.03907327
],
[
1.75383647,
4.93375633,
4.83573927
],
[
0.73116491,
3.52178871,
2.66743321
],
[
5.64398246,
2.2681823,
7.20737933
],
[
3.29291062,
2.26812845,
2.27000447
],
[
3.08223675,
3.52184256,
7.6048079
],
[
0.2944455,
0.62680303,
2.26997289
],
[
6.08070187,
5.16316799,
7.60483943
],
[
2.64551735,
0.62685688,
7.2074108
],
[
3.72963003,
5.16311414,
2.66740169
]
] |
[
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_3085"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032580347950460739947741
|
1032580347950460739947741868702367745137261888235650629583464682546718592394781438182763828661391168610834319244693831006801925710504312918825280739724285
| 2025-04-16T18:14:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.914559
|
[
[
-21.54517217,
30.46363292,
22.28195583
],
[
-51.03274003,
-48.60526507,
15.4885748
],
[
9.78978348,
-26.9511249,
40.20279805
],
[
24.06471196,
31.34158135,
-2.33932803
],
[
2.83576684,
7.57915306,
14.78396018
],
[
25.73910174,
5.05726956,
-25.73539364
],
[
0.29227178,
-22.32714523,
-34.44301976
],
[
-59.87859971,
10.18809177,
-8.76098029
],
[
-29.46841185,
3.19248171,
-49.63774859
],
[
1.31214773,
36.1622071,
10.35952269
],
[
-25.20554741,
-23.41874059,
-27.28213536
],
[
46.50961936,
-22.29704699,
-34.57718141
],
[
-4.56980017,
18.78366466,
2.02599735
],
[
7.65911399,
41.14248912,
12.85760466
],
[
-0.09354785,
-99.62170384,
-62.11917462
],
[
14.81796951,
25.56143697,
53.28214422
],
[
11.56685869,
16.73442525,
44.06720018
],
[
2.80922975,
-9.90871411,
11.86125024
],
[
43.54493123,
-2.12384813,
30.92007345
],
[
-70.71547514,
8.94517253,
19.64041434
],
[
70.56715295,
-14.34295368,
6.52682781
],
[
6.81742746,
9.90419457,
-18.88864456
],
[
49.72648302,
15.5266487,
-42.63643666
],
[
-55.54327434,
9.01408646,
22.12171886
]
] |
[] | null | null | null | null | null | null | 117.402234
| 50.737817
| null |
CO_7983558342819764106810579
|
7983558342819764106810579524285211115874746603983995603085320120414654266590071375171175806872616360582110208633135044220233077719887060990723742695629536
|
9006234699863696640123020943392536247587871090285914714031549773136438340505591638145394281857019466962414206025862478701161889458180621949889693067627225
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.72880002,
6.66838801,
1.16926598
],
[
3.99565099,
2.968392,
1.177417
],
[
-0.10268801,
6.62770201,
1.24078
],
[
0.05265102,
2.69024199,
1.23661997
],
[
5.71612222,
2.72729324,
3.69122183
],
[
5.61347221,
-1.0723578,
3.65881882
],
[
1.92758825,
2.91289623,
3.60475183
],
[
2.02042425,
-0.82340276,
3.66025882
],
[
4.135083,
4.792264,
0.81189602
],
[
3.851133,
1.07219799,
0.73378898
],
[
0.07900902,
4.72675402,
0.81625702
],
[
7.13947001,
0.92159298,
1.014491
],
[
5.55250422,
4.67388223,
4.07993681
],
[
5.77850921,
0.7688702,
4.08888181
],
[
1.95414321,
5.00191323,
4.24376283
],
[
1.67050722,
1.08132624,
3.61788384
],
[
3.78997022,
2.71526223,
3.06237679
],
[
3.7674442,
-0.67371477,
3.23453583
],
[
-0.07306779,
3.03202525,
3.13531081
],
[
0.0241072,
-1.13804378,
3.14979783
],
[
5.47881999,
6.67171802,
1.73296702
],
[
5.729348,
2.814488,
1.71245801
],
[
1.79006101,
6.511817,
1.70379099
],
[
2.03626601,
2.88149702,
1.49368899
]
] |
[
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_5090"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032412574326378067019589
|
10324125743263780670195899548399273745529331439908353605227377267519700460887458790938782764573602992650647607045931408238396025639744201931237319383507770
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.985873
|
[
[
19.98551539,
-13.0274546,
-5.35984684
],
[
11.67147477,
18.34904549,
0.62808859
],
[
-13.9921785,
1.53179749,
-11.19140061
],
[
6.90682665,
-3.12938178,
-1.83747442
],
[
19.80286903,
-6.82429098,
27.41311383
],
[
-10.74972226,
5.56545499,
-15.81479279
],
[
3.72006804,
1.5386749,
55.62238192
],
[
6.04737625,
1.76831559,
17.95591471
],
[
-12.31317122,
8.05293758,
2.88220851
],
[
5.08372964,
-14.67930927,
9.02985627
],
[
7.67273601,
-7.73477933,
3.75663769
],
[
-3.58086194,
-34.24438698,
20.54774753
],
[
11.63906084,
21.87851247,
-2.03281897
],
[
21.35985338,
-0.67769249,
-20.61965579
],
[
-10.95599491,
3.56735203,
-1.64559306
],
[
-17.63701495,
-1.37133685,
-23.43823946
],
[
-11.88605206,
14.68839052,
-40.82154633
],
[
-16.12218349,
1.34280571,
-0.82696627
],
[
-14.35346217,
7.13054125,
-9.85673138
],
[
19.77747945,
-3.14231099,
0.61223496
],
[
10.13335226,
14.90831322,
-4.98285676
],
[
-14.87192506,
-25.79432371,
26.47019032
],
[
-17.33777488,
10.30312546,
-26.49045164
]
] |
[] | null | null | null | null | null | null | 55.767874
| 24.92254
| null |
CO_1257059965404301071680492
|
12570599654043010716804925701127915089745015065469120190105890401077928952934264763098544783871710358915874178622479631014162220376227305056491413884773087
|
12144232199190615880584587906793405770899106543472887530873237219655736200709285915068421656218074967588441589495071377135341351905601669945661643064789689
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79749401,
6.70154102,
1.172035
],
[
3.73626201,
2.81820499,
1.26301502
],
[
0.02663899,
6.66667199,
1.23446802
],
[
-0.08101799,
2.87273401,
1.16350101
],
[
5.54572921,
2.84982423,
3.61863781
],
[
5.78193124,
-0.98703675,
3.65337179
],
[
1.92102825,
2.8195092,
3.61051383
],
[
1.99184322,
-0.94065077,
3.57823682
],
[
3.780819,
4.70997101,
0.89184602
],
[
3.82422698,
0.98060698,
0.68082299
],
[
0.016361,
4.80269101,
0.85773298
],
[
0.03669701,
1.02854901,
0.68207899
],
[
5.66804922,
4.70452323,
4.03675981
],
[
5.62999323,
0.99051223,
4.08898283
],
[
1.99055923,
4.71432021,
4.02290182
],
[
1.91797622,
0.95958521,
4.16695281
],
[
3.75829023,
2.70450025,
3.43210283
],
[
3.86736324,
-0.97772879,
3.17707882
],
[
0.09541521,
-1.04894779,
3.2151128
],
[
5.729902,
6.79411502,
1.618238
],
[
5.69446898,
2.678514,
1.710471
],
[
1.96242499,
6.979453,
1.50639501
],
[
1.82261499,
2.68037802,
1.76487402
]
] |
[
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_6075"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1032936543456195673564891
|
10329365434561956735648919447789604486245100601133653820530420818186375798864047467079551176138724949308418351335456778045586746022045518161894804451008129
| 2025-04-16T20:24:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.382147
|
[
[
0.0224513,
-0.12395412,
106.91213213
],
[
-0.0224513,
0.12395412,
-106.91213213
],
[
0.02885278,
0.13432955,
16.43332419
],
[
-0.02885278,
-0.13432955,
-16.43332419
],
[
0.02280804,
-0.00027973,
48.60573392
],
[
-0.02280804,
0.00027973,
-48.60573392
]
] |
[] | null | null | null | null | null | null | 106.912206
| 57.317281
| null |
CO_4084291177705923902747827
|
4084291177705923902747827675025405462687924673291193107074349826972226991066004436629259040515083078555933715206405826739321666125365108860600310412944224
|
1605284497841503370644832971649559408063607713690187516252049687469402696142446238354997513413871569545673073383858118240386768198331467020370931922394221
|
[
[
3.71377403,
0,
0
],
[
-0.0000075,
3.36008164,
0
],
[
-1.85691322,
-1.68007455,
4.52521974
]
] |
[
[
-0.00016234,
2.52018748,
1.13130471
],
[
1.85701536,
-0.84018029,
3.39391448
],
[
0.00003773,
0.84001408,
0.73712124
],
[
1.85681514,
0.83999301,
3.78809806
],
[
-0.00001904,
-0.84000234,
2.99973101
],
[
1.85687191,
2.52000938,
1.52548828
]
] |
[
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_7008"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1085095006910709421577269
|
108509500691070942157726936722527288939625723590192176675080671518197669940030220547095862940340568868069449759310818569795128271395283311353551762344590
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.538236
|
[
[
2.92450126,
-21.86451983,
-2.17221365
],
[
-1.94023631,
-7.21873689,
-11.48146147
],
[
-3.7272181,
-6.63845436,
8.25934329
],
[
-7.18203418,
-7.82630537,
4.61791398
],
[
-13.93644578,
10.38161017,
12.15281534
],
[
-7.60311541,
14.03123909,
1.45717489
],
[
2.48989624,
11.58714097,
-6.68178251
],
[
5.02754221,
17.86857949,
5.75269082
],
[
-15.32397204,
-15.8456954,
-5.47710533
],
[
12.40068821,
13.58292824,
4.30594061
],
[
4.82098956,
-1.5153493,
4.98801305
],
[
-22.67157444,
3.80289759,
-13.6488685
],
[
-2.60112387,
-1.72475642,
-13.57085944
],
[
1.79168337,
18.45338892,
24.01719271
],
[
8.28497778,
-6.51895012,
-6.00945637
],
[
20.12312609,
-7.24978672,
-11.62505405
],
[
-4.44909264,
15.16412691,
-6.85595633
],
[
-10.72166678,
-4.16077385,
-20.25040327
],
[
15.27701961,
-3.96750008,
17.60814803
],
[
12.18632072,
-27.65696376,
23.74230003
],
[
-0.83216446,
8.99953408,
4.36257594
],
[
-7.2214096,
8.14358197,
-9.98379876
],
[
12.88330908,
-9.82724893,
-3.50716262
]
] |
[] | null | null | null | null | null | null | 38.4332
| 18.657137
| null |
CO_7115380578153314468100341
|
7115380578153314468100341950431024738820938824341968986609536973576006288343258957984210117021994485538211851868422161071728088401333129151890972538859425
|
6282161979222365499732229291801224400098693126512488131509660072680774208511302767654251982796825281186702118754060292339671057979510962079414146853826602
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.56151499,
7.12030797,
2.30163899
],
[
4.43418002,
2.28312202,
2.36757997
],
[
1.443477,
7.055362,
2.213011
],
[
1.442046,
2.29324301,
2.29388802
],
[
3.00086301,
4.43480402,
0.08720402
],
[
2.97756503,
9.261481,
4.63705901
],
[
0.01711301,
4.70422599,
0.055704
],
[
0.00544301,
0.018775,
4.60905098
],
[
4.43316902,
5.65695899,
0.90987498
],
[
4.40876803,
0.84424399,
0.90160299
],
[
1.54877899,
5.59842998,
0.905887
],
[
1.53057201,
0.87795898,
0.97813901
],
[
4.45368602,
8.27352602,
3.83131902
],
[
4.37104398,
3.79188102,
3.595917
],
[
1.43981298,
8.37048298,
3.76241998
],
[
1.42465602,
3.78249098,
3.74806102
],
[
2.94894299,
1.35520198,
3.26577999
],
[
0.06722001,
6.14330998,
3.29693302
],
[
5.85789802,
1.36261703,
3.17665802
],
[
2.94234098,
7.94554301,
1.46402199
],
[
2.93928201,
3.12365499,
1.33328902
],
[
0.03325001,
7.94852001,
1.44870702
],
[
5.85272002,
3.286358,
1.40956198
]
] |
[
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_829"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1085404286954260793730724
|
10854042869542607937307245455148173821896639711712959878352279377693963675680477151650324578675674198733167503234682469936326131734570962697159797090827486
| 2025-04-16T17:44:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.33233
|
[
[
4.80110593,
-56.67307694,
-15.43442305
],
[
5.84574206,
-28.14758859,
-31.35674952
],
[
-17.64043624,
-24.28256359,
14.27704117
],
[
3.62256012,
-8.41722947,
-3.14213602
],
[
-26.10193836,
53.0589333,
-9.59714673
],
[
20.44507625,
25.83961107,
42.33148764
],
[
23.64689092,
51.74162221,
-14.22685657
],
[
-21.26120531,
20.11276454,
49.50908609
],
[
-1.19730316,
-23.7810455,
-17.46039972
],
[
-7.80071987,
-25.57156069,
-1.33005853
],
[
1.96730511,
6.40637906,
-2.75106215
],
[
-6.17969787,
-10.08234207,
8.52546275
],
[
-8.45083281,
8.00127649,
24.14521167
],
[
-4.55612236,
-16.82948442,
-0.85858263
],
[
27.86276103,
10.37206034,
2.16243279
],
[
-4.6304655,
-18.59176915,
-39.03851754
],
[
-15.32197826,
3.14844662,
-26.17911502
],
[
-24.21142487,
-9.49681917,
7.25033938
],
[
7.76657774,
9.21829539,
28.48815596
],
[
0.17337599,
38.42629673,
-29.34217007
],
[
-14.26110346,
12.71655852,
-22.3222548
],
[
-7.03319443,
12.04024429,
27.01302863
],
[
36.71800972,
10.78093264,
-31.39373905
],
[
25.79701736,
-39.98994161,
40.73095092
]
] |
[] | null | null | null | null | null | null | 62.63938
| 36.60295
| null |
CO_9297635088999273618524640
|
9297635088999273618524640811659670495725147995333499420590834463053518620744038180313968326415954686770080048935003851921842994025905559894034345679108169
|
12999917602233750036082041555220307464701413391883762359677965767133952199246935758898444428031980764240745654787616489122806437843839761998191973192608212
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45458297,
7.03932099,
2.45606899
],
[
4.483339,
2.384394,
2.42745199
],
[
1.473065,
6.96541001,
2.21866801
],
[
1.54837703,
2.31934102,
2.26492202
],
[
2.95449898,
4.54043902,
0.00463702
],
[
2.97558902,
9.22297102,
4.60576098
],
[
5.83428697,
4.65414498,
0.11226601
],
[
0.04338698,
9.29149,
4.53577401
],
[
4.460496,
5.62828499,
0.94043799
],
[
4.42028102,
0.99479301,
0.79892202
],
[
1.49150402,
5.52507998,
0.961191
],
[
1.51823398,
1.00596198,
0.793409
],
[
4.45977801,
8.43976398,
3.70669899
],
[
4.461235,
3.80652801,
3.693064
],
[
1.38768902,
8.27861998,
3.80765998
],
[
1.504583,
3.72186399,
3.85141299
],
[
3.003713,
6.115856,
3.38872098
],
[
2.99741399,
1.43560099,
3.13902103
],
[
5.91919902,
5.98474699,
3.09973401
],
[
0.04022297,
1.319143,
3.18369999
],
[
2.98060102,
7.91826298,
1.48095598
],
[
3.00801002,
3.139045,
1.328497
],
[
5.84637598,
7.95838001,
1.55452099
],
[
5.80044699,
3.30810501,
1.34920402
]
] |
[
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_383"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033075302193129283581347
|
10330753021931292835813478723970771124832631419999164473716268590704131933799132836764876300741598462845358562336283711166686372865922317139363419089387775
| 2025-04-16T16:06:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.742568
|
[
[
-31.25136363,
-9.22977642,
-3.68249755
],
[
-3.66392251,
15.68551449,
5.9553117
],
[
41.30150184,
-40.85097299,
-9.80449695
],
[
-18.37585551,
47.69229286,
-10.77651813
],
[
-17.88572757,
-20.48732002,
52.5725276
],
[
-24.50035945,
25.45405022,
-8.84818952
],
[
9.56117137,
8.71832345,
62.42757269
],
[
21.3562223,
2.94956894,
-18.51895856
],
[
-8.84092027,
-1.30811092,
50.14305859
],
[
-13.53428979,
-17.62235074,
5.19253682
],
[
-7.21493791,
46.93450638,
9.94623561
],
[
1.63047387,
-23.98179125,
23.36098606
],
[
21.95889327,
-0.74517211,
23.71593791
],
[
8.23368758,
-28.57775788,
-24.58373459
],
[
2.09478529,
8.45195228,
2.31302877
],
[
-18.49430341,
-6.09754697,
5.17821519
],
[
23.56779042,
7.47730738,
-43.52762234
],
[
-1.25913668,
-15.39565662,
-17.18036436
],
[
-5.16005976,
-8.80154485,
-18.49368762
],
[
-2.45247977,
3.17501881,
-21.82309458
],
[
10.3887254,
2.07795205,
-30.48011622
],
[
-5.2657183,
7.5370282,
-3.22802305
],
[
17.80581534,
-3.05551456,
-29.8581004
]
] |
[] | null | null | null | null | null | null | 63.754427
| 34.702042
| null |
CO_2312079013831729663484945
|
2312079013831729663484945540998692622565186785159541431727013702854655316952753429521159679506607269614816135465484817235386967835239729770018368658920218
|
2698949748043456532236947177710027366655685979913385158592672530275097498317303941527583753177486837626274096726412087848811860504450512623263544960425530
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.84452199,
6.624762,
1.24486397
],
[
3.86500501,
2.83265899,
1.20456702
],
[
-0.09166001,
6.718668,
1.27100602
],
[
0.03353798,
2.83959402,
1.12922001
],
[
5.6448802,
2.89752125,
3.59462782
],
[
5.72005623,
-1.00187679,
3.6916648
],
[
1.90336124,
2.79835222,
3.50817079
],
[
1.87089124,
-0.9859648,
3.66828379
],
[
3.858793,
4.75748499,
0.643477
],
[
4.07136599,
0.97846398,
0.78619398
],
[
0.18659901,
4.70678001,
0.770127
],
[
-0.07107999,
0.95166401,
0.74937701
],
[
5.46184324,
4.76644322,
4.01113784
],
[
5.67051021,
1.03561522,
4.06429782
],
[
1.71940023,
4.74488321,
4.01898781
],
[
1.8931722,
0.9640222,
4.05453381
],
[
3.7391502,
2.80524322,
3.32734082
],
[
3.81675421,
-0.7725718,
3.24739483
],
[
-0.01453777,
-0.79420377,
3.32895782
],
[
5.73381299,
6.479443,
1.72763402
],
[
5.76896602,
2.92859401,
1.733782
],
[
1.91353499,
6.632305,
1.67998103
],
[
1.83539202,
2.74750199,
1.65339998
]
] |
[
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_6191"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033228021962950002450601
|
10332280219629500024506013598833423584599290763505985032500294205412131540891261913745445778402487057730559008584476499704964490026607802539561370580295985
| 2025-04-16T18:49:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,872.93771
|
[
[
-25.73258815,
19.11751544,
-7.35566921
],
[
25.73258815,
-19.11751544,
7.35566921
],
[
-25.69155474,
-19.12342739,
7.40120121
],
[
25.69155474,
19.12342739,
-7.40120121
],
[
-25.73258815,
19.11751544,
7.35566921
],
[
25.73258815,
-19.11751544,
-7.35566921
],
[
25.69155474,
19.12342739,
7.40120121
],
[
-25.69155474,
-19.12342739,
-7.40120121
],
[
244.93696084,
-29.74044326,
106.54974313
],
[
-244.93696084,
29.74044326,
-106.54974313
],
[
-244.91104635,
-29.75278471,
106.5565087
],
[
244.91104635,
29.75278471,
-106.5565087
],
[
-244.93696084,
29.74044326,
106.54974313
],
[
244.93696084,
-29.74044326,
-106.54974313
],
[
244.91104635,
29.75278471,
106.5565087
],
[
-244.91104635,
-29.75278471,
-106.5565087
],
[
55.98748552,
-14.19917906,
166.33080716
],
[
-55.98748552,
14.19917906,
-166.33080716
],
[
56.00829244,
14.21035205,
-166.33117778
],
[
-56.00829244,
-14.21035205,
166.33117778
],
[
55.98748552,
-14.19917906,
-166.33080716
],
[
-55.98748552,
14.19917906,
166.33080716
],
[
-56.00829244,
-14.21035205,
-166.33117778
],
[
56.00829244,
14.21035205,
166.33117778
]
] |
[] | null | null | null | null | null | null | 268.759105
| 159.236103
| null |
CO_9974026959802576565125171
|
9974026959802576565125171202526118447529016510566239464409562910246522368733989846517535577731137488741351161050321757086206309720156915804678328622031984
|
5053388044150552150189440178594955048259256572444019435734798505543830692807113151378505273974150990695297290448489756628499125668384486307419225270736350
|
[
[
7.33662918,
0,
0
],
[
0.00002213,
2.60279736,
0
],
[
0,
0,
11.67195822
]
] |
[
[
2.65918844,
1.5424154,
4.33021335
],
[
4.67746306,
1.06038221,
7.34174522
],
[
6.32737792,
1.06038316,
1.5057193
],
[
1.00927364,
1.54241455,
10.16623937
],
[
2.65917743,
0.24101677,
1.50576611
],
[
4.67747413,
2.36178094,
10.16619256
],
[
1.00926257,
0.24101577,
7.34169841
],
[
6.32738899,
2.36178194,
4.33026016
],
[
2.32209731,
0.91648927,
5.95611108
],
[
5.01455425,
1.68630838,
5.71584749
],
[
1.34627588,
0.91649977,
0.12016937
],
[
5.99037572,
1.68629788,
11.55178885
],
[
5.01454318,
0.38490965,
0.12013147
],
[
2.32210838,
2.21788795,
11.55182675
],
[
5.99036466,
0.3848992,
5.95614893
],
[
1.3462868,
2.21789845,
5.71580964
],
[
0.26657029,
1.58316891,
3.15288716
],
[
7.07008126,
1.0196287,
8.51907136
],
[
3.93489462,
1.01960436,
2.6831292
],
[
3.40175694,
1.5831933,
8.98882916
],
[
0.26655923,
0.28177023,
2.68309195
],
[
7.07009233,
2.32102742,
8.98886642
],
[
3.40174592,
0.28179457,
8.51910856
],
[
3.93490564,
2.32100303,
3.1528499
]
] |
[
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_4221"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1084989306932153112127848
|
1084989306932153112127848397008006379574144353955609889814883325402507945643387111026596381245575933368304867137340132531145335250299543274069806787418163
| 2025-04-16T18:36:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,514.397193
|
[
[
-3.94260711,
-47.43275719,
85.27693108
],
[
11.3330552,
-43.30853912,
-96.29033086
],
[
26.07796186,
-12.79601604,
-26.76978713
],
[
1.5047638,
2.95599164,
33.04778342
],
[
-55.30031993,
-35.23911117,
-68.72718787
],
[
-8.44215727,
53.74780614,
26.77113736
],
[
-9.72918127,
30.3170528,
-79.3305888
],
[
39.3220229,
-35.36899111,
71.59550851
],
[
-1.97297923,
14.32258732,
0.36884653
],
[
-9.99514699,
-18.00134194,
51.91136711
],
[
-13.21348007,
14.09196021,
19.40541463
],
[
39.49862425,
-2.13636456,
-26.55173958
],
[
-8.66729231,
-30.82421671,
-14.67971499
],
[
-20.86078432,
-2.92865699,
-66.89360359
],
[
30.11160548,
22.34093487,
27.48533693
],
[
-26.80867275,
-27.3278494,
-32.63679108
],
[
24.81697127,
30.63492397,
-22.69042268
],
[
-12.44570972,
73.25726296,
55.71230575
],
[
-60.77433296,
35.49931869,
43.90368206
],
[
28.35604413,
41.58164878,
-17.36960132
],
[
-5.37238449,
-75.20743415,
50.95839008
],
[
11.21629331,
-30.43186254,
14.22807374
],
[
25.28770539,
42.25364647,
-28.72500277
]
] |
[] | null | null | null | null | null | null | 106.18802
| 61.398086
| null |
CO_4157902235116585264200227
|
4157902235116585264200227111506668327406197495952152932012600631605647160981595781917357708587485314378572281878538992728459616783118167171810667130926498
|
10446728175072052205517031184169656592555272826634520420112828668677960834413060524367989587484506948759093733152333173907984513372484076812362154884801204
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.810937,
3.23777201,
3.35950098
],
[
3.43114798,
2.365423,
5.90043
],
[
4.27655399,
2.08502298,
1.46675202
],
[
0.84316499,
3.487448,
7.814852
],
[
2.09342599,
0.06533402,
1.5477
],
[
3.238773,
5.23518699,
7.92791099
],
[
0.78771902,
0.66823201,
6.01886299
],
[
4.36069502,
4.92359801,
3.20214298
],
[
1.81395902,
1.82880102,
4.75018102
],
[
3.564819,
3.614731,
4.34631902
],
[
5.09211699,
2.80433298,
9.22323598
],
[
3.52882902,
0.53097502,
0.322318
],
[
1.65957399,
4.82179098,
9.02454299
],
[
4.35528599,
0.84819599,
5.121152
],
[
0.93052898,
4.645769,
4.20043301
],
[
0.21014602,
3.32822798,
2.47219101
],
[
4.99279302,
2.01152401,
7.02173501
],
[
2.47313999,
1.73734299,
1.90783401
],
[
2.82257202,
3.62930502,
7.02124499
],
[
0.13563702,
0.46817502,
2.03929503
],
[
5.04383999,
4.95896298,
7.01555803
],
[
2.35074499,
1.17159801,
7.095123
],
[
2.96522202,
3.99918102,
2.089971
]
] |
[
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_2894"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1084959790954215044995365
|
10849597909542150449953657234962366017646618758808170625551931407171313406611314920113910459937292913733260736414471189444797241425241736911514487451476006
| 2025-04-16T18:46:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.757591
|
[
[
29.41731758,
25.22874049,
20.42430416
],
[
-11.96778336,
4.99135025,
75.35688969
],
[
-24.31746818,
-9.5226776,
-7.37860324
],
[
3.0210576,
29.23637846,
0.94171314
],
[
-74.58033197,
35.18987815,
4.86093152
],
[
-9.92572939,
-47.57760204,
-40.23628248
],
[
60.11849692,
14.88658955,
-32.11327667
],
[
11.98722617,
-15.76993917,
-10.042568
],
[
-19.66642652,
67.15551128,
4.65011811
],
[
-24.14115364,
-38.85484994,
0.00637372
],
[
15.87223956,
-10.60820047,
15.79268435
],
[
29.43689345,
-43.32329449,
3.30128154
],
[
41.3277309,
3.93673026,
0.14685305
],
[
32.09775176,
16.95737031,
15.63988453
],
[
-29.33289997,
19.10717485,
18.53255935
],
[
-13.95665132,
47.72723963,
-33.63671373
],
[
-2.55297496,
-12.84019074,
-11.3824493
],
[
-59.82539954,
-34.12706536,
-14.13708648
],
[
13.46153498,
3.38518159,
9.32200887
],
[
-5.29177266,
-24.39397327,
40.40374652
],
[
4.65142643,
-16.42766422,
-28.16521939
],
[
23.8680169,
29.06703221,
30.7626349
],
[
40.58339827,
-31.55644572,
-45.40326862
],
[
-30.28449873,
-11.86727402,
-17.64650193
]
] |
[] | null | null | null | null | null | null | 82.608608
| 46.970957
| null |
CO_9388965481206879519711976
|
9388965481206879519711976055286071937216763050873379819249323839933813184660718525347905237980493236119750009055449652002818429152546789450595214094480447
|
4196639472373879085446039428987510505567906093517871519526503435458535395676344532605982255162674344884960081177723351806615043238909596603286660039322919
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.85278001,
6.47952603,
1.19012101
],
[
3.85942198,
2.65093502,
1.13239301
],
[
-0.00482599,
6.72852001,
1.15881801
],
[
-0.04353203,
2.86604103,
1.23756302
],
[
5.67618622,
2.86985825,
3.63714981
],
[
5.72510622,
-0.72241177,
3.71070179
],
[
1.7860872,
2.7400082,
3.6847058
],
[
1.9157632,
-0.97870676,
3.6221888
],
[
3.966745,
4.539111,
0.77883699
],
[
3.95157301,
0.84135399,
0.72250898
],
[
-0.030299,
4.835159,
0.760608
],
[
-0.070293,
1.11453503,
0.78435202
],
[
5.40663122,
4.86373224,
4.1037038
],
[
5.43545021,
1.0422392,
4.08276383
],
[
2.06782223,
4.60445624,
4.01042181
],
[
2.00652123,
0.7949452,
4.1181388
],
[
3.85836521,
2.87731123,
3.23528482
],
[
3.90258025,
-0.71229078,
3.16563584
],
[
-0.05024877,
2.84798021,
3.21835983
],
[
0.0014482,
-0.61397579,
3.13371481
],
[
5.69911701,
6.72880698,
1.71492398
],
[
5.69087401,
2.59774398,
1.54209802
],
[
1.851535,
6.85745902,
1.72187102
],
[
1.963079,
2.83090202,
1.73455201
]
] |
[
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_5281"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1085298817749148016367574
|
10852988177491480163675749057203196020818602280274329166904446289301346002318973297841850894355442482485373570617737257272152640474282607250089005321314993
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.003446
|
[
[
-2.88328581,
45.90704634,
2.95557177
],
[
31.12027333,
13.03848065,
-3.4841377
],
[
-0.63935274,
32.92987431,
-0.33295525
],
[
-26.13420535,
13.36040305,
2.40587728
],
[
-10.06364785,
-23.08805205,
-25.80726708
],
[
9.41666939,
-19.51469719,
14.00320483
],
[
6.22057754,
-44.26856852,
-29.66537249
],
[
-2.89513065,
-19.78702248,
7.25639119
],
[
-14.28372973,
-1.32927485,
-25.82925633
],
[
8.60988744,
16.45835703,
11.33886918
],
[
15.18394061,
8.06047268,
-10.65873474
],
[
9.82930584,
24.58379772,
16.69151698
],
[
3.01409611,
0.82813472,
11.14870186
],
[
-16.54618913,
28.50122504,
7.23226803
],
[
-14.7073506,
-36.81186533,
-36.95671045
],
[
18.19364317,
14.74228322,
8.01538124
],
[
-27.72053255,
-20.37241232,
12.54207721
],
[
18.46235099,
-9.03697831,
34.09600873
],
[
2.66264963,
10.58145331,
-17.90815084
],
[
-9.55016627,
-30.01319496,
18.82832916
],
[
-4.30039248,
-9.92642192,
-19.89521359
],
[
-6.58342124,
11.86913501,
4.69411811
],
[
13.59401035,
-6.71218171,
19.32948343
]
] |
[] | null | null | null | null | null | null | 54.196107
| 30.519592
| null |
CO_1160291719620796742379046
|
11602917196207967423790469672587829374012862101800978506931055919000192479725124884426357225373292566923987218455783607292919083803886945688781026172505335
|
7660599095003612303284464903856026476233667628910490317602795844928175118225288741055329297662845980872804919531432571644675588274399609500305889917832889
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.509123,
7.00668801,
2.17822601
],
[
4.47124899,
2.31720299,
2.36190201
],
[
1.42578301,
6.98453601,
2.265336
],
[
1.50372399,
2.26200599,
2.31901299
],
[
3.01298201,
4.51343802,
0.24200397
],
[
2.97049501,
9.282486,
4.51054601
],
[
0.03629198,
4.72870399,
0.04621099
],
[
5.91195199,
0.125004,
4.63104702
],
[
4.43155599,
5.524889,
1.01918602
],
[
4.39869498,
0.83689499,
0.89555402
],
[
1.48039399,
5.51237099,
1.04448799
],
[
1.44262598,
0.87753299,
0.90348099
],
[
4.406827,
8.39178798,
3.61102798
],
[
4.45330602,
3.66759702,
3.81801698
],
[
1.49261301,
8.45457999,
3.761393
],
[
1.41293702,
3.74759598,
3.75973298
],
[
3.01817001,
1.46244197,
3.21495002
],
[
5.82580199,
6.08482102,
3.15264898
],
[
0.00224202,
1.41296099,
3.273239
],
[
2.942735,
7.88996702,
1.35586901
],
[
2.96866702,
3.34096501,
1.62055802
],
[
0.04628502,
7.79472999,
1.280435
],
[
5.8533,
3.216211,
1.35005901
]
] |
[
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_797"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5209473706441509359439203
|
5209473706441509359439203634583681010798276661031202501088428769644718964874920346339378467589190021472152392274813645499870504272887104210853458025736494
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.344118
|
[
[
10.72790744,
12.48949964,
40.72112815
],
[
23.7123207,
-19.99207769,
-11.81535416
],
[
0.65209991,
-33.1368188,
32.65669567
],
[
-32.31763254,
34.95800558,
17.59334394
],
[
-9.76610794,
11.12385079,
-10.42062885
],
[
7.58994129,
-2.13722498,
-3.86904085
],
[
13.75334471,
-51.96492401,
4.8495207
],
[
26.82842332,
45.50484111,
3.37384043
],
[
8.7665004,
56.65775502,
12.65816724
],
[
-2.90126628,
-55.1474431,
-2.87115416
],
[
1.6450823,
22.49813559,
27.46590092
],
[
11.25018374,
-7.75658681,
11.2328958
],
[
4.35154281,
21.31849126,
-27.32023048
],
[
4.79855241,
-19.14538181,
-26.96250797
],
[
-5.6651458,
44.98853308,
-50.94287225
],
[
-30.05860124,
3.89232455,
-6.73116981
],
[
-4.92787942,
11.2020838,
-9.62037437
],
[
-5.91788135,
-10.30367105,
4.02696186
],
[
-24.04770375,
11.87646712,
-22.77944391
],
[
-27.46630691,
-21.37325853,
4.18042646
],
[
-34.75152993,
-47.95671923,
-5.01622228
],
[
63.74416322,
-7.59587419,
19.59010375
]
] |
[] | null | null | null | null | null | null | 68.199987
| 39.451209
| null |
CO_1047043980453214314547573
|
10470439804532143145475733977212001595617935321535133960513660245049231273782354903847696402194842743477205466421464707443594620385744837225559264256740392
|
4037537679072861345149113614779018324147103433212425385932931712031119937091772859536488825241444226591883746885308134647105539303996694635518495207010980
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83789902,
6.57602801,
1.15266098
],
[
3.71171199,
2.85367802,
1.30957198
],
[
0.05044599,
6.76538699,
1.04086302
],
[
-0.029131,
2.85141901,
1.07309299
],
[
5.72419122,
2.83905224,
3.58118582
],
[
6.0857792,
-0.95803175,
3.68538579
],
[
1.76609325,
2.79462623,
3.63387081
],
[
1.55297722,
-1.02528177,
3.7789528
],
[
3.42153098,
4.605288,
0.761727
],
[
3.93255602,
1.03439499,
0.850504
],
[
0.17764501,
4.75533801,
0.62231398
],
[
7.27331698,
0.97812297,
0.71218701
],
[
5.61477621,
4.77928624,
4.0443998
],
[
5.84049523,
0.94617522,
3.9973398
],
[
2.10917823,
4.62504425,
4.22662283
],
[
2.01587121,
0.87520324,
4.09067979
],
[
3.79244523,
2.72944022,
3.2334698
],
[
0.0062862,
3.07915023,
3.19604284
],
[
5.84182399,
6.47710102,
1.84585502
],
[
5.75013102,
3.19672701,
1.61292898
],
[
2.17532898,
-0.60543201,
1.97847002
],
[
1.71000099,
2.68712302,
1.57974999
]
] |
[
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_5756"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5209421609640718489334644
|
5209421609640718489334644577924752286629958008511462929407964894018318408280627507434955707959772892733377209028031547719592816972893519738872758526678932
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,002.220813
|
[
[
89.25097278,
25.75624981,
-110.7815787
],
[
-369.13522798,
208.55409634,
-221.97055376
],
[
-259.77248387,
240.35359444,
212.34352593
],
[
-370.07061638,
146.61635065,
350.51243703
],
[
-433.79075413,
652.7195484,
837.33821817
],
[
-209.47184714,
-829.58191789,
-1342.8501838
],
[
1377.62012822,
200.78427228,
44.80712511
],
[
232.66897195,
-89.27820948,
-5.40027861
],
[
-33.75401413,
62.23760837,
1.38907241
],
[
-27.31884515,
-35.49426036,
3.15767481
],
[
43.14422316,
-50.82861517,
165.89730747
],
[
131.86548305,
-354.27167042,
186.58852159
],
[
-110.56365713,
79.29395602,
15.91386781
],
[
-428.82173626,
-36.23313602,
1.78191639
],
[
274.28522463,
121.85448951,
-29.76684729
],
[
14.8632566,
-124.77824192,
-13.19980226
],
[
11.48553311,
1.7390639,
23.77508485
],
[
125.33129483,
-70.24737862,
-115.34603374
],
[
-47.76481692,
-36.29369605,
-5.08630438
],
[
-1.12044134,
-33.31756907,
-6.1215934
],
[
6.05891334,
93.96389015,
165.96641705
],
[
-14.98956859,
-173.54841778,
-158.94797799
]
] |
[] | null | null | null | null | null | null | 1,592.272348
| 381.380868
| null |
CO_6207011775349807424479036
|
6207011775349807424479036557293664781152187002770709821730491359798407837660563416342443745012382132300787740092774921760992463225987541564717351956989160
|
3211646078893153516618007154991607776367845648136005031162904372421406737098366346106549024624854416593890943550674735705750751040361562565984625892987316
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
4.301249,
6.262956,
1.30827401
],
[
4.93091225,
3.11880423,
3.19895681
],
[
0.75316898,
6.11517701,
0.24105098
],
[
-0.04089201,
2.727891,
0.33090798
],
[
-1.1324698,
2.50827222,
4.38482683
],
[
-1.08197576,
1.54803121,
3.24519081
],
[
0.30473725,
2.11355124,
3.80224184
],
[
0.49596423,
-0.74559778,
4.0541808
],
[
4.40570398,
4.53158499,
1.98799002
],
[
3.987788,
0.43444299,
0.64771301
],
[
0.98880701,
4.45868902,
1.158145
],
[
0.80088802,
1.399744,
0.13140598
],
[
-1.12864675,
4.09123723,
3.1855628
],
[
4.9936842,
1.24581522,
3.3799958
],
[
0.26565222,
4.77292024,
4.8016208
],
[
1.06892725,
0.87364423,
4.83886181
],
[
2.60486422,
2.93437522,
3.57859481
],
[
0.07223799,
3.02356497,
2.30100598
],
[
6.21323202,
6.54358198,
0.582616
],
[
5.82885502,
2.56432601,
1.33744798
],
[
0.60363498,
6.31070102,
2.03181098
],
[
-1.2738178,
-0.1624208,
3.72672983
]
] |
[
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_5687"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5211412058394783401816541
|
521141205839478340181654180882965775002762973198959464765787759845438088822494618761857726599038420053987178509487875534282558410801817814645494731689103
| 2025-04-16T17:11:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.458507
|
[
[
10.56849607,
-9.49777075,
15.50999751
],
[
18.82471195,
18.91937955,
9.19789393
],
[
-13.99683111,
4.59148193,
26.18112975
],
[
-13.79274109,
32.51842727,
26.49175997
],
[
15.66676421,
34.0776435,
-0.01674915
],
[
21.5616767,
-61.92871342,
-36.70317054
],
[
-14.54462978,
37.95341481,
-1.87162335
],
[
-16.80097451,
-71.58013761,
-31.6141374
],
[
7.96390927,
-8.74907939,
-12.76553303
],
[
-13.79095711,
-4.42674637,
-17.13856848
],
[
-3.24038545,
-27.07791962,
-10.25524947
],
[
7.13762166,
-0.44821289,
-3.29765753
],
[
-12.1260543,
57.61239031,
45.08746117
],
[
10.43386583,
-14.86243809,
-1.10056478
],
[
25.36451823,
18.27281361,
41.24728724
],
[
-21.82091168,
-14.3131632,
-12.46697841
],
[
-32.74962799,
-28.09000168,
24.49844948
],
[
-13.7534288,
-18.72604972,
29.96273743
],
[
30.4959908,
-39.1729241,
-15.87929874
],
[
2.02099508,
38.21147426,
-18.73285012
],
[
3.06226598,
21.9349448,
-28.7549119
],
[
-27.04119568,
-1.0025042,
-8.78093359
],
[
0.35256596,
10.86652578,
-26.32458954
],
[
30.20437671,
24.91716577,
7.52609277
]
] |
[] | null | null | null | null | null | null | 80.034009
| 38.419597
| null |
CO_1269150848876272576951554
|
12691508488762725769515542249278197473319740634253205396531143171768539668098332824469736077332087881247056294670857380859135656607719973705183117706557366
|
1502518626299437298646605910726518772045935417818018283702725379449710728948862522158240113576702341440479867778283531999876780415230483748517004195485805
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.48399602,
7.05652,
2.258105
],
[
4.418263,
2.25945499,
2.30597099
],
[
1.53517998,
6.90791798,
2.32584302
],
[
1.46296898,
2.23175499,
2.26318198
],
[
2.97088898,
4.60411598,
0.061233
],
[
2.92179498,
0.06839902,
0.09762997
],
[
5.92206298,
4.60182602,
4.58687401
],
[
5.93270003,
0.035224,
0.01369701
],
[
4.45814301,
5.51796201,
0.96981097
],
[
4.43527102,
0.85191499,
0.99604901
],
[
1.499735,
5.59395298,
0.95242798
],
[
1.482925,
0.93614398,
0.92349198
],
[
4.48418801,
8.364529,
3.675495
],
[
4.43305599,
3.828951,
3.69389798
],
[
1.40034398,
8.468013,
3.66381902
],
[
1.554466,
3.82428699,
3.730021
],
[
3.068733,
6.19790901,
3.19538999
],
[
2.95850702,
1.46038501,
3.18336597
],
[
5.85088398,
6.23134401,
3.388491
],
[
0.02993302,
1.37973199,
3.28921502
],
[
2.913691,
7.92755702,
1.42791702
],
[
3.04740298,
3.21449498,
1.41770702
],
[
0.05779002,
7.91602,
1.45828799
],
[
5.85009498,
3.04125997,
1.30328001
]
] |
[
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_118"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5214003738583477208304592
|
5214003738583477208304592103567037248846466993886145960379627141836125042995567126254212271473772293932183773374803353628707264680264336431816220155711915
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.424823
|
[
[
33.77277121,
-35.35959502,
-1.3028847
],
[
-34.03119475,
28.6704102,
12.62706164
],
[
-33.63779103,
-0.66102035,
-19.38964482
],
[
17.73662169,
10.83399293,
-15.60728855
],
[
-14.40496217,
0.4416993,
6.61757044
],
[
6.46738019,
-2.0559696,
-11.26575055
],
[
13.16141326,
9.71155755,
-0.99675334
],
[
-12.60774455,
-6.7017641,
22.89817861
],
[
-19.67860715,
5.82947564,
-22.14659796
],
[
-15.39813313,
3.79937127,
3.94332086
],
[
21.54137319,
22.89508631,
13.06694893
],
[
5.01607533,
-30.36662161,
46.40943874
],
[
18.43643677,
0.50305009,
4.62022994
],
[
6.21268569,
14.02249362,
-31.0013359
],
[
-25.50046387,
-31.16472802,
16.96720016
],
[
-8.02111822,
7.39512845,
10.75128229
],
[
2.88914877,
9.70836021,
-2.99914509
],
[
12.73739374,
9.2718942,
-7.62134785
],
[
-6.10512398,
-1.19445549,
13.97726939
],
[
13.11914853,
-6.09523836,
23.18415368
],
[
-12.6570758,
-8.80348285,
-16.77223357
],
[
46.38407011,
-8.24293673,
-7.84483878
],
[
1.30495549,
0.44688361,
-31.52370281
],
[
-16.73727292,
7.11640875,
-6.59113104
]
] |
[] | null | null | null | null | null | null | 55.687779
| 28.057893
| null |
CO_7565431801335703819116599
|
7565431801335703819116599902143942184402926457613315304219877312266029118235560242451362922602619283461104779978493639266810034457766025564118496973166546
|
8517046014821556978278416898979976252993918002754404369212046411341900362570176233980883780646791980390089297045705390991231666101059737990178099272464548
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.809475,
6.77879698,
1.13179398
],
[
3.83568002,
2.80320102,
1.16096398
],
[
-0.02635499,
6.62292401,
1.24355199
],
[
-0.090063,
2.79069899,
1.320223
],
[
5.65982925,
2.8182152,
3.71099379
],
[
5.67737221,
-0.93950976,
3.64802482
],
[
1.95330224,
2.81795924,
3.65854682
],
[
1.97781622,
-0.93841076,
3.50630682
],
[
3.97669702,
4.77482602,
0.83711697
],
[
3.934021,
0.96139801,
0.69838998
],
[
-0.26703401,
4.70367999,
0.81529
],
[
-0.06970402,
0.98804902,
0.69974103
],
[
5.4974112,
4.73097024,
4.05789583
],
[
5.76220621,
0.93011321,
4.20902282
],
[
2.15711523,
4.83543724,
3.96353379
],
[
1.8519422,
0.9332852,
4.01906682
],
[
3.78902923,
2.60043321,
3.25934879
],
[
3.79791624,
-0.87028178,
3.16271383
],
[
-0.00625376,
2.90882924,
3.23795981
],
[
-0.02667778,
-1.02128976,
3.14050579
],
[
5.71677301,
6.87825801,
1.69158901
],
[
5.59325399,
2.82981202,
1.73175298
],
[
1.906061,
6.71297902,
1.60386798
],
[
1.94817801,
2.79363,
1.679743
]
] |
[
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_5434"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5197586529470121818010231
|
5197586529470121818010231052652677323970827348209720032793772818205865118608001249752021099965021667829824793141485920934723919214451220149719431587186042
| 2025-04-16T16:08:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.564815
|
[
[
14.52946188,
-11.51794024,
53.79496129
],
[
-14.52946188,
11.51794024,
-53.79496129
],
[
14.51872236,
11.51726158,
-53.80923393
],
[
-14.51872236,
-11.51726158,
53.80923393
],
[
14.53400945,
-11.48671572,
-53.82784407
],
[
-14.53400945,
11.48671572,
53.82784407
],
[
-14.52710401,
-11.48912937,
-53.85000149
],
[
14.52710401,
11.48912937,
53.85000149
],
[
23.00844078,
36.76986646,
-47.53123738
],
[
-23.00844078,
-36.76986646,
47.53123738
],
[
-22.99403535,
36.78154341,
-47.55608137
],
[
22.99403535,
-36.78154341,
47.55608137
],
[
-22.99473495,
-36.75478238,
-47.5276833
],
[
22.99473495,
36.75478238,
47.5276833
],
[
22.98298127,
-36.76645225,
-47.55089706
],
[
-22.98298127,
36.76645225,
47.55089706
],
[
-58.34915981,
19.49864057,
9.85787888
],
[
58.34915981,
-19.49864057,
-9.85787888
],
[
-58.37586479,
-19.50161395,
-9.87511077
],
[
58.37586479,
19.50161395,
9.87511077
],
[
-58.33988971,
19.50816972,
-9.87432735
],
[
58.33988971,
-19.50816972,
9.87432735
],
[
58.37550098,
19.5055811,
-9.87147968
],
[
-58.37550098,
-19.5055811,
9.87147968
]
] |
[] | null | null | null | null | null | null | 64.367604
| 61.196633
| null |
CO_1911437485735269254308766
|
1911437485735269254308766379464037797353771391202452352568911772188553568634309824267060496002682233427299762203851502797741274332715596230269915763090952
|
5544272961535713360950304682472886972781177641810171829262610763678712640786474446046694223879042630540315787850695864998844853645828719250771371291124683
|
[
[
7.76362907,
0,
0
],
[
0.0000293,
4.95770925,
0
],
[
0,
0,
11.85722765
]
] |
[
[
2.81395927,
2.93793389,
4.39894691
],
[
4.94969859,
2.0197753,
7.45828087
],
[
6.69564023,
2.01977697,
1.52961961
],
[
1.06801769,
2.93793241,
10.32760823
],
[
2.81394487,
0.45907933,
1.52966717
],
[
4.94971299,
4.49862999,
10.32756073
],
[
1.06800324,
0.45907753,
7.45823331
],
[
6.69565462,
4.49863178,
4.39899441
],
[
2.45724779,
1.74569366,
6.05065253
],
[
5.30641013,
3.21201547,
5.80657524
],
[
1.4246325,
1.74571368,
0.12207681
],
[
6.33902549,
3.21199551,
11.73515059
],
[
5.30639574,
0.73316078,
0.12203833
],
[
2.45726219,
4.22454835,
11.73518907
],
[
6.33901104,
0.73314082,
6.05069095
],
[
1.42464676,
4.22456837,
5.80653676
],
[
0.28208831,
3.01555981,
3.202933
],
[
7.48156961,
1.94214932,
8.65429471
],
[
4.16391179,
1.94210323,
2.72571854
],
[
3.59974607,
3.01560596,
9.13150898
],
[
0.28207386,
0.53670512,
2.7256807
],
[
7.48158401,
4.42100401,
9.13154683
],
[
3.59973168,
0.53675127,
8.6543325
],
[
4.16392618,
4.42095785,
3.20289515
]
] |
[
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_3840"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5197819178504772562866419
|
5197819178504772562866419271613800067811439384401676341034984722445756621386959513054567546259817498455316308582419876474693292856921952947171828344912072
| 2025-04-16T18:44:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,954.310882
|
[
[
-0.52491362,
-0.56027319,
984.44086268
],
[
0.52491362,
0.56027319,
-984.44086268
],
[
0.48906453,
0.53246968,
-783.40098623
],
[
-0.48906453,
-0.53246968,
783.40098623
],
[
-0.04174716,
-0.00153908,
-41.73570114
],
[
0.04174716,
0.00153908,
41.73570114
]
] |
[] | null | null | null | null | null | null | 984.441162
| 603.192735
| null |
CO_1969257808688873098125506
|
1969257808688873098125506360168357050247848016914316202095972289053298178801725363193428264508809082125179738134184934319091081679499922141617974236544734
|
12765761456783381547678127897289508515774275418992967434955481169730393522003498797347437101118953399755367633121281149894921017039465426295113226926785581
|
[
[
5.2369352,
0,
0
],
[
-0.00000724,
2.52148716,
0
],
[
-2.61849694,
-1.26081402,
5.64186482
]
] |
[
[
-0.00022373,
1.89119897,
1.41046591
],
[
2.6186547,
-0.630526,
4.23139821
],
[
0.00005573,
0.6303597,
0.91901354
],
[
2.61837508,
0.63031317,
4.72285063
],
[
-0.00002139,
-0.63038837,
3.73994585
],
[
2.61845214,
1.89106123,
1.90191833
]
] |
[
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_7170"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5197792277048356517979857
|
5197792277048356517979857446456352408107638582220833651571563715474055074268200046138201115810126196394356290757906765596929751104335059880815073148424286
| 2025-04-16T16:25:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,024.440743
|
[
[
45.91198576,
76.24613738,
27.30069679
],
[
117.71506136,
86.9138067,
-141.88836334
],
[
23.67706617,
-11.70623949,
-31.25758334
],
[
6.70770407,
-38.6321778,
-80.67335941
],
[
-41.13144184,
-11.59940541,
-8.91794972
],
[
-60.7011863,
48.18587013,
19.64384243
],
[
4.76622937,
50.3179878,
-63.70757261
],
[
11.48747818,
-48.38942844,
17.66861744
],
[
5.55656965,
-15.81591907,
-23.43032666
],
[
20.38151453,
-42.12013544,
47.0228212
],
[
12.33707752,
-2.52443702,
14.42306155
],
[
57.86359358,
67.00392862,
19.12003413
],
[
-27.84752292,
24.61439257,
103.82834548
],
[
-1.25585526,
-31.12307909,
6.19932953
],
[
0.93133064,
6.5016132,
96.80410659
],
[
-60.03276391,
24.47152055,
96.24199337
],
[
-1.25448408,
-15.22019543,
19.9292368
],
[
-17.35738558,
-39.25988162,
-44.10002691
],
[
-20.91105273,
-46.2429192,
-43.33315916
],
[
2.02905482,
50.44672732,
46.53211937
],
[
-7.43989798,
4.68277694,
15.87222568
],
[
5.05418434,
-110.96622592,
-9.51903264
],
[
-19.2571553,
-49.61449293,
-73.49643961
],
[
-27.84674631,
18.19933797,
-3.81721895
],
[
-16.81121007,
70.76201478,
-53.26029483
],
[
-26.15410993,
24.29068646,
32.49852948
],
[
-10.74640574,
-10.19627043,
-27.69677293
],
[
-14.59032287,
-49.9474343,
-44.32111806
],
[
28.88653391,
29.2595993,
-57.14696622
],
[
15.63822627,
10.79942413,
-22.10694253
],
[
-64.36413628,
17.19887681,
-2.62698911
],
[
-0.26279614,
104.65196746,
46.66518957
],
[
38.35003682,
33.00335675,
-52.29577365
],
[
-7.42582153,
-101.50995743,
81.54214985
],
[
9.0851762,
-31.43969092,
-13.97666774
],
[
18.40671622,
18.98061823,
-19.79084242
],
[
53.26318414,
37.66963652,
35.98363972
],
[
-26.58448222,
-73.53412874,
31.66828207
],
[
-45.2429405,
21.85185647,
7.74426631
],
[
47.80399642,
-41.25915984,
-21.08564615
],
[
58.26827533,
-49.25921209,
18.68036371
],
[
-0.36384426,
24.22566241,
28.25617154
],
[
25.91456974,
4.90575711,
-8.16203129
],
[
-50.07965797,
-24.10929237,
-1.25556138
],
[
9.47412324,
-42.57617024,
-19.45149929
],
[
-71.848468,
31.86230415,
53.69312975
]
] |
[] | null | null | null | null | null | null | 203.821376
| 68.045898
| null |
CO_1166276672101659061071868
|
11662766721016590610718682181197856371136550401304374022465933778445531549391939785425465869695041786682369503776325227308771040381247347659891012746771639
|
5109218235953726707750044093775862378235316278165591139985983395631964772184161244656191526145208657165468186464078557226370658857422199304999761669392779
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.67010944,
4.21179243,
6.23180561
],
[
3.710652,
-0.19353197,
1.54591799
],
[
1.86025346,
0.32320845,
6.21460661
],
[
3.87187998,
3.11556202,
1.32832602
],
[
-1.98844755,
4.28220343,
6.07890165
],
[
0.145717,
-0.434485,
1.25193399
],
[
-2.08169255,
0.32991445,
6.06623764
],
[
0.08496899,
3.422168,
1.36337502
],
[
3.92353545,
1.41748943,
8.50290361
],
[
5.860055,
2.400299,
3.42403499
],
[
3.68184343,
-2.35796255,
8.3955436
],
[
5.677001,
6.19132498,
3.424123
],
[
-0.06709856,
1.74215443,
8.05864465
],
[
2.006529,
2.23854502,
3.59145498
],
[
-0.18655758,
-2.07574957,
8.11741264
],
[
1.956713,
-1.28078601,
3.35460202
],
[
1.74825145,
-1.66385054,
5.4008436
],
[
3.73106601,
1.547224,
0.36243498
],
[
-1.71365257,
2.62335944,
5.47523561
],
[
0.05946698,
5.13608601,
0.59973399
],
[
-1.95079156,
-1.49115153,
5.43834364
],
[
0.17427998,
1.80659298,
0.83008601
],
[
3.76849345,
3.57080045,
9.23297861
],
[
5.99657299,
4.36037201,
3.69460898
],
[
-3.29363455,
-0.63742056,
8.8846516
],
[
-1.612826,
0.45053998,
4.23281701
],
[
4.054783,
6.394151,
0.02194101
],
[
1.96104246,
2.68530847,
5.46404864
],
[
-0.40372054,
0.00588747,
9.4757056
],
[
1.66864499,
0.457143,
4.34025201
],
[
2.20815543,
0.99099547,
8.00380363
],
[
3.677511,
1.32267499,
2.786213
],
[
1.61031246,
-2.70626056,
8.25426264
],
[
3.81947598,
6.412507,
2.99356602
],
[
-1.95560755,
1.94511947,
7.9997496
],
[
0.09411899,
2.41256898,
3.29673701
],
[
-2.11581353,
-2.72815156,
7.85899264
],
[
0.132763,
-0.97594398,
3.01108502
],
[
3.74866645,
4.22938244,
6.5037426
],
[
5.67052101,
-0.05613899,
1.91765802
],
[
3.69037546,
0.94205843,
6.11576863
],
[
5.76490797,
3.00272799,
1.52563198
],
[
-0.17363057,
3.94318746,
6.9177286
],
[
1.92950202,
-0.12591799,
1.667985
],
[
-0.14610356,
0.40708246,
6.77042862
],
[
2.20611403,
3.36136898,
1.97121801
]
] |
[
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_7603"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5201779268015510845112035
|
5201779268015510845112035169399220212541456248490118593941678311153935380461056997069714515226290899123341213298495953340700272086982370542930847058228031
| 2025-04-16T17:26:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.576201
|
[
[
3.78875094,
33.47099857,
-19.48930761
],
[
-8.4157323,
-34.84866016,
16.98119987
],
[
1.74123972,
22.88555035,
-33.93326723
],
[
4.42410877,
-52.86181865,
11.0963624
],
[
-29.19621962,
-16.59647169,
3.15300833
],
[
-40.06304636,
16.41637912,
29.3831545
],
[
22.24227972,
2.74807461,
-16.44774378
],
[
35.95217737,
25.85858503,
16.9935903
],
[
17.82967293,
13.07896847,
0.56017523
],
[
24.48766098,
-10.14621862,
-1.90000047
],
[
5.36459741,
-17.61589293,
-17.01235446
],
[
-6.63979071,
7.12312506,
-19.11161765
],
[
18.06110468,
18.72330029,
46.45102508
],
[
-7.42143478,
4.99248361,
-43.4717356
],
[
10.09094767,
-1.06843058,
24.06818195
],
[
-3.06269265,
15.23142475,
2.73379516
],
[
-21.00890351,
12.02047277,
9.66294005
],
[
-18.36831333,
-13.60637983,
13.74911906
],
[
-11.57500932,
13.75004969,
-15.53542219
],
[
-8.2893784,
-36.62205503,
-8.22890926
],
[
9.03136024,
-11.90048552,
20.5890887
],
[
-2.48972127,
-1.3770877,
-22.81972873
],
[
3.51634183,
10.34410281,
2.52843192
]
] |
[] | null | null | null | null | null | null | 54.194777
| 32.363031
| null |
CO_4317540245276771821689609
|
4317540245276771821689609750009931280207742242146451967037473690900326520438842900668705747954106877262877954343735159159236986643829169923630889129925748
|
12926499157825884473287233939067080929235580564608619919652434762023116598750382482466465295363888050688748003042859494124639480479934063608771058631815061
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47647398,
6.87263799,
2.33493302
],
[
4.47748301,
2.340828,
2.31237298
],
[
1.44894197,
7.05267499,
2.36562599
],
[
1.49476401,
2.38418799,
2.236321
],
[
2.97713401,
4.60858599,
0.04122598
],
[
2.98873098,
9.22341902,
4.54628399
],
[
5.92836299,
4.68677098,
0.086266
],
[
5.81567999,
9.26667101,
4.61295599
],
[
4.38300699,
5.53297303,
0.973573
],
[
4.34632802,
0.98215398,
0.79869098
],
[
1.51487301,
5.67170499,
0.93940498
],
[
1.49376498,
0.87550101,
0.96651198
],
[
4.39355598,
8.26327998,
3.64754697
],
[
4.49644402,
3.70320901,
3.92811898
],
[
1.40409902,
8.422492,
3.65758102
],
[
1.53710402,
3.73786002,
3.76687999
],
[
3.12361202,
1.345579,
3.11757898
],
[
0.09489201,
6.04359002,
3.228085
],
[
0.03100698,
1.40683402,
3.25730902
],
[
3.03988099,
7.97477699,
1.50502302
],
[
2.95458101,
3.329905,
1.42848398
],
[
5.89673698,
7.91053101,
1.48290399
],
[
0.03499502,
3.25815899,
1.417693
]
] |
[
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_917"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5201105011948847638754746
|
5201105011948847638754746630322729928788008150389738612134120437195593036956045732286694451325648666874855451447829307459803303654846768853483198159290156
| 2025-04-16T18:57:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.480144
|
[
[
15.11832906,
7.67486285,
16.94129981
],
[
17.52460499,
-9.63964221,
-3.68309239
],
[
-18.72551121,
-4.6803984,
3.27244972
],
[
-23.16131054,
-8.4010259,
0.67436236
],
[
-10.67780692,
-18.72314627,
-1.23141726
],
[
11.07205011,
8.70383421,
3.88632172
],
[
6.78518849,
-16.29068319,
-14.31078438
],
[
-16.56877322,
17.36795013,
10.29138538
],
[
-9.04557003,
13.35231528,
-7.11872444
],
[
11.09159795,
4.96978741,
-3.7417147
],
[
-3.89915297,
17.14448723,
7.23568224
],
[
-9.81740521,
3.96571611,
-7.88918136
],
[
-14.90182738,
-1.20934366,
13.15206615
],
[
-2.68649307,
22.74446231,
2.72408423
],
[
25.18195596,
-29.22203588,
-35.56863153
],
[
3.14254882,
6.15458802,
8.06983367
],
[
0.46263928,
16.25558241,
0.51386662
],
[
1.73755965,
-15.66632366,
17.65523352
],
[
-2.1911038,
6.75425758,
-10.70148954
],
[
4.11305896,
-38.34760902,
12.86118677
],
[
18.74360352,
5.61541591,
-1.06008403
],
[
8.58032798,
2.00964712,
-8.5177037
],
[
-11.87850307,
9.46732284,
-3.45495594
]
] |
[] | null | null | null | null | null | null | 52.470809
| 21.002872
| null |
CO_5069631505342845660658766
|
5069631505342845660658766235626673015699310748020220532187803267363200193361360407916950835691582182933443830271294853358551181333136577793576789855078687
|
7110285686521659986143463544730592851945743975756211500581196212246660949830994719191230580443614945063439670796925358227863388766645621264492448847514380
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.472517,
7.04916501,
2.22573602
],
[
4.43646903,
2.26915401,
2.32782199
],
[
1.42029602,
7.05490997,
2.22495199
],
[
1.49284199,
2.29690999,
2.359974
],
[
3.01301699,
4.53848397,
0.16248901
],
[
2.95947499,
9.246571,
4.59162099
],
[
0.02181501,
4.63612898,
4.64097899
],
[
0.02490398,
0.06830302,
0.00681099
],
[
4.471971,
5.53430698,
0.94126498
],
[
4.35758299,
0.90499401,
0.93490602
],
[
1.56108998,
5.60239198,
0.87211401
],
[
1.51114501,
0.89849598,
0.96124201
],
[
4.47863699,
8.34384002,
3.71221497
],
[
4.45358198,
3.68312801,
3.75260797
],
[
1.36659199,
8.38528502,
3.85867102
],
[
1.52865999,
3.80721801,
3.687876
],
[
2.966182,
1.316419,
3.21596499
],
[
5.919799,
6.10364597,
3.123395
],
[
5.92281801,
1.42618402,
3.29666801
],
[
2.91830299,
8.00942101,
1.47027501
],
[
2.90928999,
3.21045101,
1.43212599
],
[
5.884758,
7.97165299,
1.45566898
],
[
0.05800301,
3.19873201,
1.38723001
]
] |
[
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_788"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5199910467851732096288559
|
5199910467851732096288559479449398865243894183101116656948572150838540661504374794882800310170829514709692947025540182908728237794037457417894443116762034
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.345982
|
[
[
-10.44876787,
7.65713409,
36.81874274
],
[
10.44876787,
-7.65713409,
-36.81874274
],
[
-10.4115544,
-7.65571393,
-36.79504625
],
[
10.4115544,
7.65571393,
36.79504625
],
[
-10.45472172,
7.66266127,
-36.79913911
],
[
10.45472172,
-7.66266127,
36.79913911
],
[
10.41813112,
7.65372695,
-36.79814562
],
[
-10.41813112,
-7.65372695,
36.79814562
],
[
126.50810564,
-5.16167584,
8.13255565
],
[
-126.50810564,
5.16167584,
-8.13255565
],
[
-126.50307535,
-5.178502,
8.1576655
],
[
126.50307535,
5.178502,
-8.1576655
],
[
-126.57996493,
5.15786298,
8.11299393
],
[
126.57996493,
-5.15786298,
-8.11299393
],
[
126.4643647,
5.19164809,
8.14736
],
[
-126.4643647,
-5.19164809,
-8.14736
],
[
-2.70337528,
-1.09044813,
33.72199884
],
[
2.70337528,
1.09044813,
-33.72199884
],
[
-2.74546504,
1.12266614,
-33.74544363
],
[
2.74546504,
-1.12266614,
33.74544363
],
[
-2.69418191,
-1.10963216,
-33.73786662
],
[
2.69418191,
1.10963216,
33.73786662
],
[
2.74940416,
-1.08508205,
-33.70649516
],
[
-2.74940416,
1.08508205,
33.70649516
]
] |
[] | null | null | null | null | null | null | 126.944522
| 66.582799
| null |
CO_5887356107249725486391460
|
5887356107249725486391460717656892501964552152620136666323814228765039696846809319167667748518855236705289966764901133103939847118930676611195101307257257
|
7210036428519478580591271835694808444148344591838022716611420260688651696201046630009750504123214612724410805980372293396524602242581951261920053941378935
|
[
[
7.7299862,
0,
0
],
[
0.00002434,
3.12060255,
0
],
[
0,
0,
11.96409135
]
] |
[
[
2.80176274,
1.84926614,
4.43859258
],
[
4.92824802,
1.2713363,
7.52549888
],
[
6.66662391,
1.27133736,
1.54340535
],
[
1.06338685,
1.84926524,
10.42068622
],
[
2.80175068,
0.28896492,
1.54345332
],
[
4.92826008,
2.83163763,
10.42063826
],
[
1.06337479,
0.2889638,
7.52545092
],
[
6.66663597,
2.83163874,
4.43864054
],
[
2.44659811,
1.09881718,
6.10518423
],
[
5.2834127,
2.02178525,
5.85890724
],
[
1.4184575,
1.09882975,
0.12317703
],
[
6.31155337,
2.02177268,
11.84091411
],
[
5.28340064,
0.46148398,
0.12313822
],
[
2.44661012,
2.65911846,
11.84095292
],
[
6.31154131,
0.46147141,
6.10522309
],
[
1.41846939,
2.65913108,
5.85886838
],
[
0.2808631,
1.89812736,
3.23179954
],
[
7.44914766,
1.22247508,
8.73229193
],
[
4.14586638,
1.22244607,
2.75028418
],
[
3.58414443,
1.89815642,
9.21380706
],
[
0.28085104,
0.33782608,
2.75024598
],
[
7.44915972,
2.78277635,
9.21384527
],
[
3.58413237,
0.33785509,
8.73233003
],
[
4.14587844,
2.78274735,
3.23176138
]
] |
[
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_4129"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5199010294326235406935339
|
5199010294326235406935339119560532207713319295966037791977595588312206613979997011495086833870604186542399953300261438841405788570706490798044881009854509
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.643719
|
[
[
-47.26650324,
15.5367444,
47.85672066
],
[
46.28461739,
-64.89780217,
-9.76437294
],
[
38.44599124,
-3.39876851,
48.89761386
],
[
-20.56009578,
-21.40023617,
8.31257829
],
[
-32.17445956,
1.09156053,
-47.58597662
],
[
19.54611763,
10.73754163,
-24.81126232
],
[
31.6737951,
-31.89147911,
5.3819063
],
[
-7.61290335,
13.71512387,
-33.9748533
],
[
-1.09237905,
19.25439878,
6.95725616
],
[
6.26065937,
-21.40793236,
-27.54193715
],
[
8.50590784,
17.49647957,
13.03385608
],
[
4.60506177,
-13.52299054,
-15.57467163
],
[
3.47567224,
0.84595437,
6.64379949
],
[
-30.50824844,
-3.74563967,
-2.90512839
],
[
-7.78236144,
19.18952167,
-3.4587971
],
[
27.80516024,
14.68943299,
5.53325793
],
[
9.78608246,
-12.18676155,
2.61730621
],
[
1.58725756,
-3.49540866,
-3.8296306
],
[
4.042305,
30.18939766,
10.7115221
],
[
-1.57849822,
-23.17791302,
2.9426567
],
[
-1.08065312,
45.51408345,
-15.20544713
],
[
-14.61376765,
16.63977208,
19.66070369
],
[
-14.41574332,
21.65464385,
-9.89862548
],
[
-23.33302173,
-27.42970896,
16.00151786
]
] |
[] | null | null | null | null | null | null | 80.307743
| 34.567705
| null |
CO_6860523134601901485408900
|
6860523134601901485408900900214147923306921732595836227081558567820102395966815892327924821065443399323841973646164108122342637405381920322779008753784813
|
2073895544375369737769814726003006615430980798450699479562964268961810979324940569488677577334691251369447434289322841736971348535500923885528988444283037
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.51805001,
6.74962301,
2.17639702
],
[
4.45201599,
2.60218298,
2.28854799
],
[
1.52434201,
6.88320402,
2.10319
],
[
1.47537898,
2.30580901,
2.43831901
],
[
2.97090702,
4.59327599,
0.07994799
],
[
2.94258498,
0.05601802,
0.13844102
],
[
0.00260699,
4.664253,
4.501132
],
[
5.91222002,
9.21571299,
0.17282802
],
[
4.45234498,
5.51588198,
0.80792301
],
[
4.36531199,
0.944333,
1.18282001
],
[
1.46484698,
5.56991002,
0.75022702
],
[
1.42908402,
0.90549303,
1.10316502
],
[
4.445983,
8.50845801,
3.85857101
],
[
4.45060901,
3.86019198,
3.67870498
],
[
1.43819698,
8.36567102,
3.91647099
],
[
1.45623499,
3.789978,
3.69549498
],
[
2.94591298,
6.08139201,
3.16772598
],
[
2.92343501,
1.57136501,
3.39207898
],
[
0.00514699,
5.83614597,
2.99061898
],
[
5.90328401,
1.69823801,
3.30217701
],
[
3.00951902,
7.67710902,
1.36819402
],
[
2.990866,
3.17004103,
1.23753302
],
[
0.00810599,
7.82346399,
1.51132102
],
[
0.05021601,
3.41325502,
1.34673202
]
] |
[
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_354"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5212531327791484746004029
|
5212531327791484746004029014185492353826439826709425804791568348220440610875136055470159440022217232058797184112163124384371876064292677859122460962235741
| 2025-04-16T21:51:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.6801
|
[
[
-1.78678587,
-48.67588623,
-46.289144
],
[
-5.4633927,
28.25245665,
31.00486195
],
[
-2.33009303,
-10.66540942,
-14.62674585
],
[
4.12939531,
23.2379974,
36.47120708
],
[
29.35080343,
-16.27347907,
-18.87785606
],
[
-23.88926491,
9.01724869,
3.04160574
],
[
-36.72427841,
-23.6090758,
-13.7617963
],
[
22.66196855,
10.26016793,
-0.47614919
],
[
-0.93636094,
19.35255733,
15.18589248
],
[
24.56215106,
6.93777825,
-4.12996185
],
[
18.55900556,
8.06214455,
13.51402139
],
[
-21.77028626,
-50.38046514,
-43.4629202
],
[
-2.00153132,
27.673797,
18.9035466
],
[
4.53143239,
-11.23528849,
-35.26281473
],
[
-1.58820207,
32.98115743,
15.07050913
],
[
-1.14385102,
-5.13661497,
6.37702233
],
[
-3.48320027,
4.51883896,
-9.39776509
],
[
7.13934278,
-6.7641364,
21.99866053
],
[
-0.19156652,
-0.08917525,
-2.16521733
],
[
-28.16618485,
-4.44891767,
18.74751461
],
[
-7.73260351,
-8.41126854,
10.40070331
],
[
-8.75520821,
0.75252544,
34.27025249
],
[
20.44615355,
26.40583104,
-20.66390042
],
[
14.58256381,
-11.76281169,
-15.87150485
]
] |
[] | null | null | null | null | null | null | 70.0083
| 31.348023
| null |
CO_6419151178259087608141544
|
6419151178259087608141544636658524136445890241924298406017045579798727347724800942109768129085387687772007744725732385320322424643704212309074014763339964
|
1326827217977151786459606602274365207861939371827592605380186323994941525772828867218601547546412734223473972334426627634148223072555028640998405198524920
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45895001,
7.106346,
2.45057799
],
[
4.444533,
2.24812102,
2.313137
],
[
1.47793999,
6.93700002,
2.421819
],
[
1.48824799,
2.37726498,
2.16033501
],
[
2.938355,
4.63490102,
0.00525399
],
[
2.974552,
9.23801199,
0.00008901
],
[
0.00403498,
4.72328098,
0.059343
],
[
5.931906,
0.03752899,
4.647229
],
[
4.43350801,
5.52902499,
0.84103098
],
[
4.41530601,
0.86120798,
0.83729002
],
[
1.43239503,
5.55449101,
0.90464999
],
[
1.56195698,
1.03815602,
0.84374201
],
[
4.49243899,
8.33331802,
3.78222698
],
[
4.42583701,
3.66666102,
3.84018803
],
[
1.46776502,
8.23837102,
3.80909997
],
[
1.49226402,
3.77612101,
3.67001902
],
[
2.968401,
6.07344599,
3.22687599
],
[
2.95534598,
1.35108202,
3.07570301
],
[
5.91734801,
6.06434901,
3.227385
],
[
0.12869099,
1.28722001,
3.10113701
],
[
2.98326098,
7.949102,
1.40876901
],
[
3.04195701,
3.154989,
1.27052902
],
[
5.86800398,
7.85606798,
1.480278
],
[
5.86072599,
3.30208202,
1.51517502
]
] |
[
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_54"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5216606534140218046709370
|
5216606534140218046709370834160693722557080045812987680592010890064981422581750221791572451382898030662117852660628803659957078049753630929804916448522621
| 2025-04-16T18:24:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.481464
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-41.20133537,
26.3990935,
21.07401845
],
[
41.20133537,
-26.3990935,
-21.07401845
],
[
41.1933804,
-26.38987945,
21.06213851
],
[
-41.1933804,
26.38987945,
-21.06213851
]
] |
[] | null | null | null | null | null | null | 53.278292
| 35.513723
| null |
CO_4297953711894176163602810
|
429795371189417616360281003148145237285380247239802629414993958664568027821525492571417523058038423585022771149734531533510175659452077616238497782533719
|
6745149375584032045862149973789166348423230921055518766060605634344146274868828467232659958556470236528975333347773451154300058184837994922676771692073546
|
[
[
3.1163342,
0,
0
],
[
1.87801103,
4.50722615,
0
],
[
-0.00001197,
-0.00006487,
4.98750733
]
] |
[
[
2.49716654,
2.25358049,
2.49375361
],
[
0,
0,
0
],
[
1.92416137,
0.87837924,
0.9719917
],
[
3.07017171,
3.62878174,
4.01551547
],
[
0.57300004,
1.37517506,
3.4657464
],
[
1.304999,
3.1319861,
1.52176082
]
] |
[
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_1065"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5216254717128480319220931
|
5216254717128480319220931187857460454088735470405531483617678367341440930647266922176509505483497994741012716411662513886328718157526116012479886263554405
| 2025-04-16T16:32:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.625316
|
[
[
21.7123426,
-9.33274131,
-4.38297033
],
[
9.63624922,
21.75628654,
-35.55069297
],
[
-20.41500603,
18.58114882,
-19.1420446
],
[
-39.97170209,
18.21662591,
40.90526461
],
[
-18.38148745,
6.4073516,
-15.92094794
],
[
15.28896241,
-35.65428045,
85.820749
],
[
-30.5125511,
2.82051486,
-27.68888816
],
[
38.69806228,
10.14082451,
39.28462765
],
[
11.38698299,
1.29769331,
14.31468132
],
[
-13.17260748,
13.77047891,
-10.27090038
],
[
3.99165862,
0.90589888,
-24.59914059
],
[
25.38890725,
14.11252957,
-35.75551035
],
[
-12.42332836,
-17.08880349,
-31.94802328
],
[
43.17388085,
2.57282376,
7.14422613
],
[
-33.81105518,
2.07194242,
27.99181511
],
[
-53.65360739,
-22.69437567,
18.79157039
],
[
-3.34439309,
-25.66484976,
-9.01938968
],
[
6.97492886,
-36.05563915,
-6.35291304
],
[
30.27253498,
5.73331794,
-53.03403352
],
[
3.75260796,
-13.05627935,
42.10002106
],
[
20.16208164,
20.08157485,
-10.41149154
],
[
-4.75345389,
21.0779573,
7.72399791
]
] |
[] | null | null | null | null | null | null | 94.181639
| 40.859533
| null |
CO_5936691837222690717147479
|
5936691837222690717147479712059882077417506774858963988353732741611967954590013872694770744646134109505853776012875929630526691354740269572227021356432896
|
1592630772707106776960814720621677200428009019854731894110223210504235036863330616200267127196269528512450853492553530498303750214054264932953323359994658
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.80475203,
3.50088598,
3.25676
],
[
3.378962,
2.11020202,
5.88984302
],
[
4.57205699,
2.25959998,
1.29285998
],
[
0.77549698,
3.058327,
7.990392
],
[
1.979362,
0.59269,
1.18974598
],
[
3.26025299,
4.98670298,
8.05103699
],
[
0.91880199,
0.14737798,
6.157068
],
[
4.16771599,
5.08932098,
3.46936998
],
[
3.40280599,
3.532698,
4.50690299
],
[
1.03506398,
1.83079601,
0.06043802
],
[
4.34393402,
3.55309201,
8.98035902
],
[
3.58582501,
0.75662298,
0.285516
],
[
1.74214702,
4.71508699,
9.24333397
],
[
3.175389,
0.83627701,
4.526876
],
[
0.90195098,
4.83811498,
4.46208798
],
[
0.39221898,
3.74149599,
2.13404897
],
[
0.01823301,
1.96877798,
6.50951699
],
[
2.82976598,
2.34127002,
2.132671
],
[
2.32256001,
3.50720202,
7.121149
],
[
0.20186101,
0.90032,
2.21120201
],
[
2.39372001,
0.802695,
7.03156701
],
[
2.79703001,
4.75756002,
2.31316097
]
] |
[
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_2350"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5224786749669968992244844
|
5224786749669968992244844332531272660805879799580375204943250607289390173390810596022819503927169297143614450027832717548222737049517717959824291776200553
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.353732
|
[
[
0.0200235,
-0.0200235,
0
],
[
-0.0200235,
0.0200235,
0
],
[
-0.00646461,
-0.00598188,
-24.13606048
],
[
0.00646461,
0.00598188,
24.13606048
],
[
-0.00598188,
-0.00646461,
-24.13606048
],
[
0.00598188,
0.00646461,
24.13606048
]
] |
[] | null | null | null | null | null | null | 24.136062
| 16.100147
| null |
CO_5025038137896759745579587
|
5025038137896759745579587073713312955448170022155393515777932122703870499350488204072840632241412841334919295690843264383020730563713114112140096775372817
|
416262056386208372290714975857917431428574335783406842463025545303060544195008656827496460935678871689570846018109411590782093556828013061406143068969176
|
[
[
3.80723752,
0,
0
],
[
1.11702993,
3.63968428,
0
],
[
-2.46216808,
-1.81986754,
4.91573059
]
] |
[
[
0.83765594,
2.72990274,
1.22893236
],
[
1.62444319,
-0.91008618,
3.6867975
],
[
0.2792973,
0.90991602,
0.80073221
],
[
2.18280165,
0.90990046,
4.11499765
],
[
-0.27926798,
-0.90989435,
3.25859735
],
[
2.74136692,
2.72971074,
1.65713257
]
] |
[
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_6485"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5218565645459881951515818
|
5218565645459881951515818095407304892881533988320082933665960306609463711830651754438699216805873502195417248767649883112054662023029750049913891622857043
| 2025-04-16T16:04:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.720933
|
[
[
21.4964989,
-26.51020221,
5.61664015
],
[
2.05318506,
16.92305349,
-32.99372283
],
[
-37.2127832,
8.12911368,
-1.57047331
],
[
-8.99401398,
-0.85129243,
34.89070093
],
[
21.75762997,
7.97266862,
-10.91758522
],
[
2.80029544,
-1.26991103,
-10.17387519
],
[
-26.95789047,
-18.23832155,
30.14886794
],
[
0.72307782,
17.78881449,
6.17969107
],
[
17.56975929,
0.35429415,
8.08167144
],
[
-1.82661599,
-0.28171431,
0.19350452
],
[
-8.24376232,
-1.1249119,
-12.32730373
],
[
-1.21054722,
23.14936093,
-12.010167
],
[
-5.16986865,
-11.33937286,
3.82003151
],
[
-2.10456615,
20.40720507,
7.17941073
],
[
6.10163276,
-3.7902062,
-31.11685911
],
[
7.45159588,
7.68807888,
-22.42440117
],
[
6.62910017,
-6.59993964,
39.70612141
],
[
19.53623881,
1.950458,
0.48394307
],
[
3.66884778,
-7.68327226,
3.95331152
],
[
-2.06784248,
-12.1881398,
16.62531059
],
[
-37.43251677,
1.44692518,
-5.24845132
],
[
29.79416099,
-3.2329064,
-4.58934094
],
[
31.99304479,
1.92995885,
6.79606761
],
[
-40.35465337,
-14.62974019,
-20.3030856
]
] |
[] | null | null | null | null | null | null | 47.48413
| 26.583818
| null |
CO_1182231188489834102929870
|
11822311884898341029298709109729811596419315859390863165895854874682900310217438777015339413597464706582530973580208806459882505385960242637244253966767795
|
5412677420655313629515231332125616354160991280544761028438538192769148384679349234151738375228943205114891156231664626621076241672039100823378196982894082
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.69513398,
6.728839,
1.27049901
],
[
3.81898601,
2.914752,
1.24236102
],
[
0.07340202,
6.56467599,
1.18332997
],
[
0.04413402,
2.74821601,
1.11556798
],
[
5.71305924,
2.78734221,
3.6237168
],
[
5.70948221,
-1.03804875,
3.57733981
],
[
1.94342123,
2.9652652,
3.61420182
],
[
1.84452621,
-0.92182375,
3.70160979
],
[
3.640027,
4.79669998,
0.75121098
],
[
3.77902799,
0.96361801,
0.87579301
],
[
0.12613099,
4.67936101,
0.75936602
],
[
0.06650001,
0.87276902,
0.82702202
],
[
5.79329823,
4.7381552,
4.03965679
],
[
5.61626923,
0.86303422,
3.99823681
],
[
1.74658523,
4.81188822,
4.18840481
],
[
1.90059724,
0.96406924,
4.1457328
],
[
3.80361622,
3.04518224,
3.18035882
],
[
3.72227622,
-1.01967678,
3.23344683
],
[
-0.0300388,
2.86966822,
3.13231582
],
[
0.01193522,
-0.80090278,
3.18807682
],
[
5.78791501,
6.52808799,
1.663391
],
[
5.66230199,
2.84683099,
1.619416
],
[
1.84227202,
6.62780303,
1.660461
],
[
1.95732901,
2.91747398,
1.699559
]
] |
[
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_4845"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5222574063694880140773915
|
5222574063694880140773915477080619191581514691745930549102947730007118734952867846107261739466066184676549081187226329977591581795213798366564064390741677
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.990102
|
[
[
114.0824265,
-80.03239766,
30.06704575
],
[
-114.0824265,
80.03239766,
-30.06704575
],
[
-222.59176494,
42.33253691,
73.49400474
],
[
222.59176494,
-42.33253691,
-73.49400474
],
[
114.08428748,
-79.98842569,
-30.29655338
],
[
-114.08428748,
79.98842569,
30.29655338
],
[
222.57466612,
-42.2912586,
73.91777255
],
[
-222.57466612,
42.2912586,
-73.91777255
],
[
-55.58968798,
-17.55248523,
-31.44998961
],
[
55.58968798,
17.55248523,
31.44998961
],
[
54.89689752,
-18.26057693,
-40.47068054
],
[
-54.89689752,
18.26057693,
40.47068054
],
[
55.55761692,
17.54147306,
-31.44860428
],
[
-55.55761692,
-17.54147306,
31.44860428
],
[
-54.94605353,
18.27472358,
-40.49332749
],
[
54.94605353,
-18.27472358,
40.49332749
],
[
-11.47728452,
-90.11698576,
-91.94658221
],
[
11.47728452,
90.11698576,
91.94658221
],
[
58.05411056,
-93.94592356,
-108.94532879
],
[
-58.05411056,
93.94592356,
108.94532879
],
[
-11.48175508,
-90.14713271,
91.89408165
],
[
11.48175508,
90.14713271,
-91.89408165
],
[
-58.0821938,
93.96590515,
-108.92896441
],
[
58.0821938,
-93.96590515,
108.92896441
]
] |
[] | null | null | null | null | null | null | 238.310448
| 133.678069
| null |
CO_9873572835697743463677624
|
9873572835697743463677624993305708105362239768030724115655251775348134076357119221941233600663496694672796514049764659087944871189035179842398580148100919
|
6367914089337985081132467905651856346713879409994552801053803674436844628098394454579417629431391122206376268913016940835897447354813913388139505548538850
|
[
[
4.80778782,
0,
0
],
[
1.7377351,
4.81283253,
0
],
[
0,
0,
8.74384531
]
] |
[
[
2.77237213,
2.85208003,
3.24390426
],
[
3.77315097,
1.96075238,
5.49994114
],
[
4.85436209,
1.96075401,
1.12798353
],
[
1.69116103,
2.85207853,
7.61586197
],
[
1.9035047,
0.44566389,
1.12801859
],
[
4.64201842,
4.36716861,
7.61582691
],
[
0.8222935,
0.44566211,
5.49990609
],
[
5.72322962,
4.36717043,
3.24393932
],
[
2.13358131,
1.6946801,
4.46191733
],
[
4.41194178,
3.11815231,
4.28192807
],
[
1.49411994,
1.69469951,
0.09002281
],
[
5.05140322,
3.11813293,
8.65382235
],
[
3.54307433,
0.71173607,
0.08999444
],
[
3.00244876,
4.10109633,
8.65385072
],
[
4.18253576,
0.71171665,
4.46194571
],
[
2.36298729,
4.10111576,
4.2818997
],
[
1.23166702,
2.92743749,
2.36193076
],
[
5.31385608,
1.88539491,
6.38191464
],
[
3.2593115,
1.88535008,
2.01001973
],
[
3.2862116,
2.92748232,
6.73382552
],
[
0.36279957,
0.52102126,
2.0099918
],
[
6.18272353,
4.29181114,
6.73385346
],
[
2.41734415,
0.52106609,
6.38194248
],
[
4.12817895,
4.29176631,
2.36190287
]
] |
[
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_3665"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5222721579386581678829961
|
5222721579386581678829961039962423056059217774998223657512251561107163095603490014395513062906413064230671764709509268723954086232303869823342390584189963
| 2025-04-16T16:54:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.187424
|
[
[
28.76013839,
-19.07402621,
92.3397198
],
[
14.64955389,
25.45241999,
-81.48575234
],
[
20.17731267,
-17.10663701,
-75.50729002
],
[
-0.01695215,
-16.21202324,
38.14542897
],
[
-28.78252655,
-8.05611397,
-11.80670665
],
[
13.31412927,
-7.36002086,
26.4321722
],
[
-22.55018118,
-0.25403679,
-93.47343321
],
[
1.74488496,
-0.1959881,
94.42461946
],
[
-14.94509975,
-0.02219225,
-23.55573577
],
[
21.14356178,
-21.82366819,
36.88343101
],
[
8.81699275,
21.12667276,
2.79614652
],
[
26.38229537,
16.97008266,
5.66387939
],
[
-20.1901159,
-26.12108728,
14.86664986
],
[
-12.60719896,
4.71329506,
-6.9448796
],
[
-13.74997268,
-6.72583856,
3.54752445
],
[
7.73575894,
35.63387219,
-10.47568973
],
[
3.28000578,
9.59609719,
4.06640721
],
[
-21.15179649,
39.7938765,
12.75338016
],
[
-8.24189453,
-3.62647094,
19.63872124
],
[
24.84224901,
-45.39127684,
-16.53321093
],
[
-34.96735976,
-4.48534745,
4.04781095
],
[
-3.32208165,
9.61677838,
6.58829779
],
[
9.67830414,
13.55162671,
-42.4115117
]
] |
[] | null | null | null | null | null | null | 98.577827
| 44.450671
| null |
CO_1043530515961606942728244
|
10435305159616069427282445894964323609505907473522657376505782415585905396217698815429208690630141440704046889702678129155122614340786947924360422317047152
|
5816315805303967890029746636051994269003985817945086784991673921965829079361469082646566604224939357185322688846247410081967247213734446221014781842278898
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.796922,
3.220017,
3.368031
],
[
3.33830198,
2.20860698,
5.85441
],
[
4.33205802,
2.13481199,
1.58555199
],
[
0.827515,
3.387897,
7.758612
],
[
2.05214101,
0.24634201,
1.27713601
],
[
3.253188,
5.17559899,
7.87351702
],
[
0.80540598,
0.525199,
5.94430298
],
[
4.50834802,
4.98395898,
3.35457302
],
[
1.74069401,
1.86072898,
4.84729298
],
[
3.456049,
3.54055099,
4.34983498
],
[
5.073099,
2.67730499,
9.219658
],
[
3.50651002,
0.64158,
0.21172202
],
[
1.82126998,
4.630069,
9.015423
],
[
4.29529999,
0.68841399,
4.84499302
],
[
1.00285598,
4.68632102,
4.49478002
],
[
0.09792801,
3.34186901,
2.56250702
],
[
5.05498002,
2.10276698,
6.70785601
],
[
2.596522,
1.85093602,
2.15327298
],
[
2.61319902,
3.62729298,
6.89331501
],
[
0.20893299,
0.813937,
2.22714099
],
[
5.12911098,
4.92344201,
7.29156
],
[
2.35355498,
0.97991101,
7.03385301
],
[
2.77538698,
4.58903601,
2.462173
]
] |
[
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_2736"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5228273301976764277552056
|
5228273301976764277552056663074985857574053629547326719712865870216741033090042965335253563267632825383520638391611930664393782128925483157438244764825278
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,026.834061
|
[
[
8.39102109,
58.49401881,
17.24355545
],
[
26.15744034,
48.15302245,
-2.90065076
],
[
-48.00455331,
-23.81768536,
84.34702768
],
[
-31.78903178,
-52.35716635,
-59.7340414
],
[
-33.39366816,
55.22365402,
66.74142637
],
[
-7.1800823,
23.70050388,
-24.0182213
],
[
45.69304947,
-43.71587261,
29.86648205
],
[
22.44988872,
-6.0682463,
-101.30726662
],
[
4.60122769,
-11.52429981,
60.94632361
],
[
-41.17043956,
-45.39757355,
-28.23629499
],
[
23.72886005,
70.08111787,
-19.64588546
],
[
-54.28042276,
21.7717973,
57.63761907
],
[
-18.64180708,
16.38931032,
34.54111544
],
[
179.77175864,
-27.32806627,
-24.25663522
],
[
-21.15950656,
-16.67054897,
-3.33193952
],
[
17.88128476,
-18.94759558,
-16.06362404
],
[
-15.83453628,
20.72408983,
35.8595109
],
[
-25.48038432,
-12.71842659,
57.68713209
],
[
2.6572694,
-0.10211154,
35.02784305
],
[
13.89917625,
14.65277218,
36.32303891
],
[
24.10143563,
30.46019776,
-18.37454011
],
[
2.62768899,
-40.69403133,
52.81350211
],
[
10.94585023,
-50.14994307,
43.04623959
],
[
4.39906886,
51.824144,
-76.5270612
],
[
4.70873334,
-6.91130429,
-70.36814221
],
[
28.98274739,
-30.04376205,
-51.91827962
],
[
-8.84784666,
-69.58131383,
28.77590113
],
[
18.76608992,
6.6383983,
21.08875968
],
[
-25.29636677,
2.51037444,
8.64787753
],
[
-23.75261967,
77.72521063,
-94.7090062
],
[
-6.81968029,
11.70377686,
-52.25602734
],
[
22.43243289,
53.56242421,
-0.95976354
],
[
31.54320874,
26.43048619,
-38.15245331
],
[
-30.509249,
-38.51945273,
-38.73389723
],
[
-28.55881876,
-35.13779039,
-25.06243049
],
[
-178.63432324,
14.37661308,
-7.24060043
],
[
10.1812492,
-13.98630874,
-12.80112335
],
[
12.9891777,
9.70492504,
-42.53341571
],
[
-39.96332751,
-37.37520306,
2.54483821
],
[
29.97019553,
-11.45375592,
40.60950868
],
[
23.85029522,
6.81297785,
21.53154335
],
[
31.41129992,
0.43200252,
18.57002453
],
[
32.74164499,
-10.33595926,
13.37832746
],
[
-35.50262106,
-5.74782842,
-10.14735905
],
[
47.98888146,
-35.33081218,
-26.27383132
],
[
-8.05167116,
22.54326187,
78.32490115
]
] |
[] | null | null | null | null | null | null | 183.447793
| 64.124962
| null |
CO_9521897168264713169651347
|
9521897168264713169651347163122786230624860353975442685705627558458192565728140212061194095286096154964000056363539649140730334034188559052722275483239007
|
10372598370414309727676740182443203186845840351612908759332392323289713350050469056759507933366664829835525919647474232305090252062442894523634582675625602
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
2.03485846,
4.23351643,
6.0630676
],
[
3.81414298,
7.03682598,
1.27017399
],
[
2.01309943,
0.07109047,
5.98394264
],
[
3.79721799,
3.52682101,
1.48757599
],
[
-1.75044955,
4.47742544,
6.00709563
],
[
-0.01197899,
6.910493,
1.13056799
],
[
-2.09687956,
0.79521243,
6.07010963
],
[
-0.086791,
3.28977399,
1.39554497
],
[
3.74354946,
1.17612046,
8.42308061
],
[
5.564388,
2.63445099,
3.69579
],
[
3.80085645,
-2.70265453,
8.53540261
],
[
5.812382,
-1.22998002,
3.54236501
],
[
0.06234242,
1.48462646,
8.29933764
],
[
1.69447101,
2.13484697,
3.31855399
],
[
0.03929945,
-2.31626656,
8.64383362
],
[
1.917254,
6.20724602,
3.47087898
],
[
2.45801346,
-1.68767854,
5.24175864
],
[
4.40285299,
1.293934,
0.55035
],
[
-2.11883153,
2.65264945,
5.56901561
],
[
0.25513101,
5.07281599,
0.72973998
],
[
-2.11262857,
-1.16442856,
5.72463965
],
[
-0.19090302,
1.22579401,
0.699484
],
[
3.79060444,
3.15552442,
8.82339463
],
[
5.43001699,
4.47025498,
4.24717502
],
[
3.43490546,
-0.57979956,
9.29215962
],
[
5.79886401,
0.79682198,
4.25525
],
[
-0.17109957,
3.39004943,
8.71027161
],
[
1.90669898,
3.69509699,
4.22848199
],
[
0.16088544,
-0.23264955,
9.2869186
],
[
1.66112501,
0.31329902,
4.35702301
],
[
1.91238345,
1.39940744,
8.61165663
],
[
3.79250699,
2.09310399,
3.09198902
],
[
1.77465443,
-2.82881155,
7.96838765
],
[
4.02935498,
-0.684114,
3.22713698
],
[
-1.96422054,
1.42026946,
8.08316662
],
[
0.08948102,
2.45148299,
3.19206401
],
[
-1.93992453,
-2.24610956,
8.2895586
],
[
0.04168001,
6.05667901,
3.447084
],
[
3.90882247,
4.55283145,
6.59152163
],
[
5.73127098,
6.718416,
1.40811701
],
[
3.55421545,
0.89052345,
6.39128662
],
[
5.60786801,
3.52400203,
1.85986499
],
[
0.03012447,
4.62013444,
6.08112361
],
[
1.98648202,
-0.36639201,
1.80454401
],
[
-0.05883054,
1.09889646,
6.52833961
],
[
1.898908,
2.76773497,
1.31081602
]
] |
[
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_7618"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033876330077566919169442
|
1033876330077566919169442515226898192451530469414721816607798140229630147962900347628440700812456110018982094869417919580843960678094859520759727220439881
| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.094259
|
[
[
14.76402784,
-8.55202079,
68.38331813
],
[
25.87391402,
11.41571686,
-54.81837771
],
[
54.42901788,
-9.93364218,
-46.97117426
],
[
-0.5480716,
21.86925624,
-12.83243195
],
[
49.3350524,
0.53329527,
-24.87539765
],
[
-8.24271305,
-15.12219798,
36.83528917
],
[
-49.83079134,
-13.05359277,
-68.37932323
],
[
-20.65568666,
19.10144494,
103.32248989
],
[
-5.48064553,
15.53263058,
-46.67336143
],
[
-1.76988977,
-5.24189582,
-11.45557501
],
[
-2.50719806,
2.22120911,
19.17976176
],
[
-17.05188389,
5.99767438,
15.09573082
],
[
14.85349697,
-9.45503717,
-2.75049533
],
[
23.12586717,
-18.11157608,
-3.88876339
],
[
-0.32044591,
-3.18847974,
3.26686676
],
[
-13.31928556,
-35.67828498,
-29.04188045
],
[
-22.59334851,
15.22177668,
48.62838794
],
[
-23.98380625,
5.53617553,
-6.89334477
],
[
-14.9235652,
-6.63096824,
21.12111755
],
[
-31.31569489,
34.74931901,
-2.98459271
],
[
25.51678635,
12.82847896,
-19.64345058
],
[
-1.41056532,
-13.49569806,
26.61132734
],
[
6.05542919,
-6.54357724,
-11.23612116
]
] |
[] | null | null | null | null | null | null | 107.084357
| 41.635755
| null |
CO_3667249883876895600150545
|
36672498838768956001505453859042658810416634614834114247898231151812578753717454254301836184640407373379317718341895653013200675819361066554547082331057
|
12754287060917416197620865793954121960674538519200177986432138458425566310602365461612205603713938807846262313657436463521799288385044862541424706658448691
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.917829,
3.21092298,
3.45760499
],
[
3.391635,
2.308728,
5.85770899
],
[
4.25105701,
2.03699099,
1.57059601
],
[
0.73274301,
3.38245801,
7.85142201
],
[
1.939797,
0.107981,
1.36979399
],
[
3.16560398,
5.29707099,
7.87096802
],
[
0.831603,
0.59646801,
5.89120602
],
[
4.63367799,
4.84570799,
3.25720599
],
[
1.82429401,
1.810986,
4.848251
],
[
3.57476298,
3.611441,
4.49525199
],
[
4.95438798,
2.67483399,
9.15706401
],
[
3.53043301,
0.656763,
0.26294902
],
[
1.56470998,
4.74878399,
9.05473197
],
[
4.23955598,
0.81593502,
4.83427501
],
[
1.005575,
4.70741402,
4.46679099
],
[
0.32177702,
3.378553,
2.46967398
],
[
0.06321102,
2.31378699,
6.39887603
],
[
2.66813799,
1.72198399,
2.389485
],
[
2.507024,
3.79596601,
6.88901598
],
[
0.29458498,
0.56541801,
2.05774199
],
[
4.87651801,
4.88447101,
7.323592
],
[
2.31120699,
1.19427399,
7.08024301
],
[
2.96260899,
4.36108302,
2.25722699
]
] |
[
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_2576"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033850067073572485126958
|
10338500670735724851269585344259018637330238213033532398814532531526435398800286775851181400479571473082152178215529332717731448387439911416049003941478072
| 2025-04-16T18:11:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.8755
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-49.408346,
22.68043882,
23.18415368
],
[
49.408346,
-22.68043882,
-23.18415368
],
[
49.404393,
-22.67237908,
23.17253986
],
[
-49.404393,
22.67237908,
-23.17253986
]
] |
[] | null | null | null | null | null | null | 59.102385
| 39.397939
| null |
CO_1056617647514017418083803
|
10566176475140174180838032637852689727651738327551519694708655275455836348638433153153776769905410421456814294937030374587045945199844865367488874083625353
|
13375987030385581289807631611585666559952204406551659511073856003209383867481620869566373832833571398260141172142272485667061939656125957705492775261361677
|
[
[
2.90706957,
0,
0
],
[
0.90196867,
4.46474538,
0
],
[
-0.00000601,
-0.00005964,
4.57811799
]
] |
[
[
1.90451607,
2.23234287,
2.2890591
],
[
0,
0,
0
],
[
1.62931398,
0.87010154,
0.89220782
],
[
2.17971816,
3.59458421,
3.68591037
],
[
0.27519963,
1.36221718,
3.18126774
],
[
0.62676303,
3.10246845,
1.39685045
]
] |
[
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_1341"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033630786481240736211648
|
10336307864812407362116481128643452929105836594012374641017086960207560597919176783431404736667994391752042357342642254742845247894323717995852442405965300
| 2025-04-16T16:01:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.009813
|
[
[
0.00845158,
-0.00845158,
0
],
[
-0.00845158,
0.00845158,
0
],
[
-0.01641336,
-0.02146461,
-40.08858288
],
[
0.01641336,
0.02146461,
40.08858288
],
[
-0.02146461,
-0.01641336,
-40.08858288
],
[
0.02146461,
0.01641336,
40.08858288
]
] |
[] | null | null | null | null | null | null | 40.088592
| 26.729712
| null |
CO_8073010233539017331558758
|
8073010233539017331558758746170651000183156426847462122247466403568622906975878633634755355807316982886325776188143909202451229664770788766100811791422829
|
6451526171776570124534293637251324917143859283634412284740038457636350891270911250550180778183659645055938417206569420474340308523769719912562314809744588
|
[
[
4.01538125,
0,
0
],
[
1.36361462,
3.77675016,
0
],
[
-2.68953456,
-1.8884008,
5.2072822
]
] |
[
[
1.0225952,
2.83270748,
1.3018206
],
[
1.6668654,
-0.94435861,
3.9054617
],
[
0.34094548,
0.94418234,
0.84822377
],
[
2.34851493,
0.94416639,
4.35905864
],
[
-0.34091292,
-0.94415952,
3.45186487
],
[
3.03037327,
2.83250821,
1.75541755
]
] |
[
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_6615"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087003674017998029925665
|
10870036740179980299256655211667378154078560793903318747681676804624609890288123304991420414512831904912943210374164705173764224536611187240162341237594443
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.250019
|
[
[
27.74604105,
27.3769918,
19.99450549
],
[
84.66152681,
-9.03638374,
64.39832712
],
[
-53.70291769,
-7.809815,
-56.03622873
],
[
-107.95621559,
10.69683694,
-39.14204924
],
[
-10.96413873,
-5.11721407,
-9.08681324
],
[
-37.38212238,
29.20749058,
16.44563081
],
[
27.43275255,
34.74211289,
10.48991339
],
[
41.53067342,
2.5850882,
13.53727025
],
[
-5.99528169,
-41.5624789,
-19.15122382
],
[
-10.92469338,
14.93429057,
-18.40109135
],
[
10.87373217,
27.06946096,
16.82488787
],
[
21.73405212,
4.98909035,
45.35827514
],
[
15.46850232,
-29.4928221,
28.5253063
],
[
31.90952951,
-57.72338691,
55.27434258
],
[
22.10085589,
-4.66728006,
-9.65162692
],
[
-24.82072127,
63.34744325,
-7.64032888
],
[
-195.84177762,
19.89543047,
-1.70887477
],
[
-24.0631307,
-14.45263516,
42.04455391
],
[
51.80176971,
-38.05221691,
26.87924466
],
[
24.74882008,
2.39324875,
-19.47996049
],
[
7.76381415,
7.21180371,
-60.51739951
],
[
48.6753333,
15.31361049,
-90.21107239
],
[
-30.45059159,
-10.99706342,
-18.48204577
],
[
85.65418021,
-40.85159559,
9.7364576
]
] |
[] | null | null | null | null | null | null | 196.857182
| 63.513092
| null |
CO_1305219444198182688589590
|
13052194441981826885895907889081002315317280865580191780761054499211132051831602821966731996706732646994782888878912138029536287897466548029047111519385190
|
6088839465679303677839186623625972152107860377506119670579795966895472807769648740631641410248331924265329914058849295524385896732601193341757775940272592
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.840962,
6.543596,
1.22037201
],
[
3.58067702,
2.75381502,
1.10281401
],
[
0.09485698,
6.77235901,
1.31229502
],
[
0.015856,
2.95185998,
1.256042
],
[
5.78186721,
2.94777123,
3.67545181
],
[
5.7053632,
-0.91363579,
3.61410181
],
[
1.94855425,
2.66071321,
3.6288168
],
[
1.82311522,
-1.14651178,
3.64006679
],
[
3.81225302,
4.73349198,
0.71105399
],
[
3.783477,
0.85835699,
0.85390899
],
[
-0.06133201,
4.794767,
0.76899398
],
[
-0.11481501,
1.04228598,
0.725636
],
[
5.52847221,
4.90470622,
4.08619279
],
[
5.68481022,
1.1044542,
3.79319079
],
[
1.84879122,
4.68150021,
4.04378781
],
[
2.07707421,
0.76844723,
4.06417082
],
[
4.04333224,
2.64714924,
3.10303681
],
[
3.82681323,
-0.87839777,
3.05272481
],
[
-0.0099198,
3.17905022,
3.15053079
],
[
0.00897622,
-0.89841877,
3.36666482
],
[
5.77348901,
6.51050999,
1.76826298
],
[
5.660571,
2.91710901,
1.79117302
],
[
1.924759,
6.68126702,
1.69170802
],
[
1.79155302,
3.19408298,
1.62839598
]
] |
[
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_5176"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1086648071661698686298914
|
10866480716616986862989141049745942146065031749247134807000706765580238873828849636971965895034669288255617170105233472623678217392900073574429714127883617
| 2025-04-16T18:08:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,481.101651
|
[
[
0,
-0.44314069,
-0.37918713
],
[
0,
-0.11285786,
-0.11285786
],
[
0,
0.28803905,
0.28803905
],
[
0,
-0.37918713,
-0.44314069
],
[
0,
0.12347112,
-0.7292695
],
[
0,
-0.41585501,
-0.41585501
],
[
0,
-0.01159287,
-0.01159287
],
[
0,
-0.7292695,
0.12347112
],
[
-0.0077449,
-0.27927943,
-0.08072367
],
[
0.47128678,
0.10036239,
0.10036239
],
[
0.37266646,
0.17786069,
0.17786069
],
[
-0.0077449,
-0.08072367,
-0.27927943
],
[
0.0077449,
-0.27927943,
-0.08072367
],
[
-0.47128678,
0.10036239,
0.10036239
],
[
-0.37266646,
0.17786069,
0.17786069
],
[
0.0077449,
-0.08072367,
-0.27927943
],
[
0,
-0.24205916,
-0.15867667
],
[
0,
-0.14460022,
-0.14460022
],
[
0,
0.26239749,
0.26239749
],
[
0,
-0.15867667,
-0.24205916
],
[
0,
-0.42767863,
0.15531851
],
[
0,
-0.03792723,
-0.03792723
],
[
0,
0.86056961,
0.86056961
],
[
0,
0.15531851,
-0.42767863
],
[
0,
-0.10480493,
0.3117565
],
[
0,
0.49226186,
0.49226186
],
[
0,
-0.1570116,
-0.1570116
],
[
0,
0.3117565,
-0.10480493
],
[
0,
-0.16138447,
0.22201443
],
[
0,
0.07462995,
0.07462995
],
[
0,
0.22201443,
-0.16138447
],
[
-0.04623187,
-0.11534145,
-0.05344507
],
[
-0.2481809,
0.15030209,
0.47311294
],
[
-0.09540883,
0.05763589,
0.07215317
],
[
0.23881284,
-0.00900425,
-0.12584286
],
[
0.04623187,
-0.11534145,
-0.05344507
],
[
0.2481809,
0.15030209,
0.47311294
],
[
0.09540883,
0.05763589,
0.07215317
],
[
-0.23881284,
-0.00900425,
-0.12584286
],
[
0.23881284,
-0.12584286,
-0.00900425
],
[
-0.2481809,
0.47311294,
0.15030209
],
[
-0.09540883,
0.07215317,
0.05763589
],
[
-0.04623187,
-0.05344507,
-0.11534145
],
[
-0.23881284,
-0.12584286,
-0.00900425
],
[
0.2481809,
0.47311294,
0.15030209
],
[
0.09540883,
0.07215317,
0.05763589
],
[
0.04623187,
-0.05344507,
-0.11534145
]
] |
[] | null | null | null | null | null | null | 1.217029
| 0.357495
| null |
CO_3180658208044483817706755
|
3180658208044483817706755141819598574254152140997469272264346903119595403402627984142235919788196450959948511035838128913684854509671122706582215033294824
|
4884641175922943148710241986622710846671517962557336883279495013626251411372410474090582315227361973186958473676970701162604642273350036201786833945455255
|
[
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] |
[
[
4.44891576,
6.97845661,
6.94106939
],
[
4.44891576,
7.04926489,
2.40210966
],
[
4.44891576,
2.41205145,
7.05920668
],
[
4.44891576,
2.29394062,
2.33132784
],
[
1.48297199,
6.9396012,
6.97966115
],
[
1.48297199,
7.02769938,
2.38054415
],
[
1.48297199,
2.14107111,
6.78822634
],
[
1.48297199,
2.33253237,
2.29247243
],
[
2.96317971,
4.6489671,
4.63530449
],
[
3.08410019,
4.76598757,
0.11883234
],
[
3.01005138,
-0.00486304,
4.64229219
],
[
2.96317971,
-0.01182429,
0.00183832
],
[
0.00276406,
4.6489671,
4.63530449
],
[
-0.11815643,
4.76598757,
0.11883234
],
[
-0.04410761,
-0.00486304,
4.64229219
],
[
0.00276406,
-0.01182429,
0.00183832
],
[
4.44891576,
5.54572195,
5.54188185
],
[
4.44891576,
5.62864402,
0.98148879
],
[
4.44891576,
0.92019373,
5.56734896
],
[
4.44891576,
0.89475308,
0.89859317
],
[
1.48297199,
5.56840362,
5.51976784
],
[
1.48297199,
5.45336652,
0.80621129
],
[
1.48297199,
0.87406313,
5.52121836
],
[
1.48297199,
0.87263907,
0.92127485
],
[
4.44891576,
8.37812277,
8.36058381
],
[
4.44891576,
8.38509914,
3.73794391
],
[
4.44891576,
3.76289064,
8.41004587
],
[
4.44891576,
3.71345504,
3.730994
],
[
1.48297199,
8.38459851,
8.35693542
],
[
1.48297199,
8.36427357,
3.71711833
],
[
1.48297199,
3.70980665,
3.73746973
],
[
2.94102694,
5.98976484,
7.87520172
],
[
2.96758102,
6.04749665,
3.21269048
],
[
2.92289284,
1.48576779,
7.91791694
],
[
2.97368785,
1.40440108,
3.21929189
],
[
0.02491683,
5.98976484,
7.87520172
],
[
-0.00163726,
6.04749665,
3.21269048
],
[
0.04305092,
1.48576779,
7.91791694
],
[
-0.00774409,
1.40440108,
3.21929189
],
[
2.97368785,
7.86642066,
6.05152986
],
[
2.96758102,
7.85984571,
1.40034142
],
[
2.92289284,
3.2707617,
6.13292302
],
[
2.94102694,
3.22807295,
1.34263607
],
[
-0.00774409,
7.86642066,
6.05152986
],
[
-0.00163726,
7.85984571,
1.40034142
],
[
0.04305092,
3.2707617,
6.13292302
],
[
0.02491683,
3.22807295,
1.34263607
]
] |
[
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_7481"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087000765330677655883064
|
10870007653306776558830647219376383203783348807311692504324156668883468604970113759052677389666328234999717675075500858540974553620421025829991615409228356
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.831204
|
[
[
1.98648914,
-2.06429547,
13.90215671
],
[
8.52365075,
-32.12747911,
31.12896301
],
[
-11.60202913,
4.5357492,
-10.12577525
],
[
3.61224047,
-17.91905798,
-29.84754292
],
[
14.02019889,
-82.08037746,
-37.32125432
],
[
-11.840667,
71.05758159,
-16.36212261
],
[
-9.44928604,
7.48591978,
-26.59071608
],
[
21.50304732,
-17.79492208,
8.39798258
],
[
-8.43125013,
-28.17676328,
14.61497094
],
[
-19.71904599,
21.00168324,
14.1665692
],
[
12.36907185,
14.73176058,
11.52954018
],
[
4.46114728,
-68.86024421,
43.5538865
],
[
-2.10288013,
13.6515412,
-12.33618906
],
[
14.03973258,
15.9485694,
1.91413298
],
[
-15.93502466,
0.29413984,
-17.18864805
],
[
-21.11808131,
3.69395055,
-4.72290095
],
[
-3.10289367,
40.14002683,
-10.46174607
],
[
-5.94908492,
-2.14614542,
-1.67263383
],
[
-8.95458958,
14.37456297,
25.6220672
],
[
-3.69643441,
7.93735803,
14.64405474
],
[
45.74800559,
-10.72575965,
2.24239399
],
[
-44.3492013,
1.01830204,
-3.29555164
],
[
7.29552171,
20.62255217,
6.53630799
],
[
32.69136243,
25.40134694,
-18.3279447
]
] |
[] | null | null | null | null | null | null | 91.250372
| 35.167364
| null |
CO_2737261323197552821150782
|
2737261323197552821150782976267037754622614167451695991809261883678170573082831979928977033086232447192099680813676772061525492211007846091707171352584190
|
1034613502988238592928280211659868336417129708229343380717893988415299009378616398813573952308124734092685215544912321977032187137074550004404324252757149
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.80318499,
6.71511701,
1.11996798
],
[
3.79684402,
2.92093502,
1.136722
],
[
-0.05332599,
6.71043601,
1.27632801
],
[
-0.04239699,
2.91768698,
1.33201402
],
[
5.65046122,
2.94123923,
3.75503483
],
[
5.6509832,
-0.99605579,
3.6712728
],
[
2.0209612,
2.79876122,
3.65304581
],
[
1.90619324,
-0.97257275,
3.55531784
],
[
3.81750299,
4.76213,
0.75741097
],
[
3.88922598,
0.89224698,
0.64372798
],
[
-0.166634,
4.76232098,
0.80609502
],
[
-0.15753998,
1.10529199,
0.68264902
],
[
5.67661623,
4.74816025,
4.1484188
],
[
5.73566924,
0.9190452,
4.01596383
],
[
2.14779621,
4.69252721,
4.0218278
],
[
2.04182825,
0.88592924,
4.09407282
],
[
3.86025824,
2.48503722,
3.21897283
],
[
3.76481223,
-0.97578676,
3.14481779
],
[
0.06839224,
2.74922123,
3.22205179
],
[
-0.01263178,
-1.1185908,
3.16107084
],
[
5.591076,
6.76044601,
1.61563
],
[
5.751617,
2.97997903,
1.71729199
],
[
1.83013301,
6.54750202,
1.51391499
],
[
1.91474602,
2.65194501,
1.68669898
]
] |
[
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_5289"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1085827271583258223255156
|
1085827271583258223255156428338339334119781415964749065300589494412006227749389747854592652773159410619207497533078202663781507621938536065163870778552868
| 2025-04-16T20:29:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.026521
|
[
[
10.86862486,
7.4107652,
-2.94153015
],
[
1.61242347,
-10.43612573,
26.40022005
],
[
-3.95250715,
-7.63629208,
0.34740287
],
[
14.57910769,
6.74845067,
11.85738813
],
[
-45.84179861,
-7.35869866,
-15.76533555
],
[
-16.23490829,
10.60107816,
20.25276114
],
[
45.35958346,
3.06801003,
-27.14607788
],
[
16.03330212,
-2.55955848,
10.30294342
],
[
-24.66647326,
0.57815569,
4.88078713
],
[
-3.13557345,
-20.6842529,
-4.2441841
],
[
18.12083911,
39.09242438,
19.20543135
],
[
0.80148552,
-10.07953658,
-10.43529307
],
[
10.0387761,
16.44388166,
5.0648746
],
[
24.04866921,
-38.73255408,
-52.49400751
],
[
-23.89263015,
33.11666251,
5.33754276
],
[
-18.60272555,
-23.93366356,
-11.37301131
],
[
-26.2561725,
6.47449542,
-40.9591924
],
[
-21.59312517,
-0.4443301,
9.93458669
],
[
26.32388313,
7.83148969,
2.0869914
],
[
-7.28894526,
-7.17440138,
13.74268955
],
[
11.5175835,
-4.73487178,
20.65854141
],
[
-0.51282415,
-2.83827137,
-4.84498701
],
[
12.67341923,
5.24715715,
20.13146584
]
] |
[] | null | null | null | null | null | null | 69.528196
| 28.808566
| null |
CO_6377778864469190789489821
|
6377778864469190789489821089605816866667234430188880207832307267455806088644620927065660500289493817032988971640013271731701996367427170502788588017675441
|
3254926145379521775228948467791520927045850196174499195676543356472335037580334457289400197617588628750583986864332615058710874386014617104048551518434304
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79360598,
6.69877702,
1.20094501
],
[
3.76785003,
2.90208302,
1.351848
],
[
0.01437902,
6.65670499,
1.114345
],
[
-0.088251,
2.780412,
1.13797001
],
[
5.75621021,
2.8169692,
3.68794283
],
[
5.74462821,
-0.98670877,
3.52850183
],
[
1.86903224,
2.83759124,
3.7394748
],
[
1.85850622,
-0.90639675,
3.63174082
],
[
3.93523699,
4.76651301,
0.86994099
],
[
3.75408099,
1.01914299,
0.77705001
],
[
-0.07884598,
4.69408701,
0.747926
],
[
0.05165998,
0.90832502,
0.74084799
],
[
5.7685122,
4.70404322,
3.97301279
],
[
5.58688523,
0.96779322,
4.1298968
],
[
2.03331924,
4.71342225,
4.05139383
],
[
1.91880523,
0.9991402,
4.11196383
],
[
3.8509472,
2.80979425,
3.35132181
],
[
3.88044222,
-0.94976479,
3.13969583
],
[
-0.01432779,
-1.02735577,
3.17891184
],
[
5.76479701,
6.79212399,
1.52681797
],
[
5.69898101,
2.79956001,
1.607746
],
[
1.90995701,
6.67563901,
1.641491
],
[
1.74652099,
2.83266598,
1.708164
]
] |
[
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_6058"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033302542464554757014456
|
1033302542464554757014456620780875363679371310614809701967919035926879500207168731811194144376631200916859481903533011317488727903206679117504421578226258
| 2025-04-16T19:05:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.093284
|
[
[
-5.46786325,
33.1622854,
51.52214034
],
[
15.49351421,
2.78338519,
-63.53195767
],
[
15.55555073,
1.82854691,
-24.64646364
],
[
-33.38359342,
49.32698559,
6.67449938
],
[
-2.40176346,
-11.52533547,
-19.84563771
],
[
-6.77901777,
13.00494724,
20.75756745
],
[
-28.72157441,
-48.38565721,
-53.15668612
],
[
17.44073297,
36.25505534,
78.49399542
],
[
-4.99162318,
-5.67848782,
10.67414073
],
[
21.32676788,
21.5031314,
11.07771008
],
[
-15.53605894,
-11.60520552,
22.70118995
],
[
-3.82072404,
-9.71879877,
-35.6304441
],
[
4.5377291,
17.75896115,
-1.93170092
],
[
-27.5134901,
1.11511008,
5.58022424
],
[
4.28524553,
-21.00049383,
22.43481878
],
[
6.81615423,
-12.22310752,
-37.04523508
],
[
-12.61383146,
-23.56744075,
-0.29998158
],
[
25.66789308,
19.14451431,
-14.2856397
],
[
7.36575103,
-42.85463823,
-3.86012042
],
[
-27.16774549,
-19.69237611,
-32.34289614
],
[
46.46167344,
12.23548381,
35.32376688
],
[
-6.99542121,
5.47403398,
27.29753428
],
[
10.44170162,
-7.34088609,
-5.96082472
]
] |
[] | null | null | null | null | null | null | 88.203829
| 39.74592
| null |
CO_1102135268551133989254485
|
11021352685511339892544859707308388765980788396747484745480517762504332201900229892558796392139205840967789667328462005812055223503361615843910710066555287
|
8468366280182256283031766213694479181747148982154732656898037429605969364693052807635988731043483711855155530195365995305285848569749436820133134613847854
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.83170398,
3.15699099,
3.38821398
],
[
3.34752898,
2.24838201,
5.90989402
],
[
4.33206198,
2.04276299,
1.503608
],
[
0.87770302,
3.35858101,
7.86875199
],
[
1.964957,
0.28161601,
1.34299698
],
[
3.37335098,
5.068477,
7.951478
],
[
0.75043102,
0.747877,
5.82547199
],
[
4.51247798,
4.83780801,
3.400969
],
[
1.73928597,
1.851223,
4.69142398
],
[
3.44501401,
3.45122502,
4.42033499
],
[
4.90715901,
2.92399901,
9.21626899
],
[
3.63874199,
0.61584198,
0.37066702
],
[
1.74502199,
4.57125,
9.151457
],
[
4.37040903,
0.880299,
4.73354601
],
[
0.94959498,
4.75617802,
4.37483401
],
[
0.07708001,
3.342462,
2.60341401
],
[
5.10916999,
2.27424099,
6.66662601
],
[
2.48848301,
2.02354502,
2.02137502
],
[
2.53101198,
3.668069,
6.98861698
],
[
0.34070199,
0.77747103,
2.28897101
],
[
4.89728001,
4.77148299,
6.94151099
],
[
2.51215898,
0.73738601,
6.813967
],
[
2.74590101,
4.72815798,
2.50804198
]
] |
[
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_2756"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033342629710381454697977
|
10333426297103814546979770631308873843390390452461671325183092502607797466170292332543974107093745259850925067528558571580627195174522268811741957204734583
| 2025-04-16T15:09:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.347842
|
[
[
-0.00082559,
0.00082559,
0
],
[
0.00082559,
-0.00082559,
0
],
[
-0.0068355,
-0.00300849,
-6.59709196
],
[
0.0068355,
0.00300849,
6.59709196
],
[
-0.00300849,
-0.0068355,
-6.59709196
],
[
0.00300849,
0.0068355,
6.59709196
]
] |
[] | null | null | null | null | null | null | 6.597096
| 4.398453
| null |
CO_8298817540891735744052218
|
8298817540891735744052218895072008968276812592346964079126209851718237146271344339172999236438703718932180640131149691337253345473983684993078714829568426
|
13012092851257674512698558026808340857920222427504112443912676935979953992278362030580452149335977497135956086074352231309461658825465605562960444468234078
|
[
[
3.81382872,
0,
0
],
[
0.56886601,
3.7711644,
0
],
[
-2.19138173,
-1.88561177,
4.88111931
]
] |
[
[
0.42651082,
2.82851745,
1.22027956
],
[
1.76480257,
-0.94296447,
3.66083922
],
[
0.14225662,
0.94278546,
0.79509432
],
[
2.04905661,
0.94276737,
4.08602446
],
[
-0.14223328,
-0.94276538,
3.23565398
],
[
2.33354646,
2.82831821,
1.6454648
]
] |
[
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_6523"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033462867017134042567577
|
10334628670171340425675773439004973276266256521340511518908620283852881969745645126686579177338653607195626805091672815615849894190289529743009196706327305
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.132464
|
[
[
14.95476169,
15.25442844,
-28.28559113
],
[
38.46108948,
34.00722533,
-6.40244021
],
[
-15.84579336,
-6.61627599,
-28.80077288
],
[
-12.6738391,
-5.99420411,
18.8273218
],
[
11.10552066,
19.76475296,
-28.96258402
],
[
58.80166149,
21.94987515,
33.90920665
],
[
-1.63064176,
36.82953124,
-31.3239715
],
[
20.21334381,
11.28741109,
-15.1420046
],
[
5.88362711,
-31.43930615,
61.29339069
],
[
7.05693282,
-11.3522882,
-20.12552587
],
[
-16.45290686,
12.97579351,
-30.79586054
],
[
12.18873437,
5.14745245,
-52.39370825
],
[
-67.77554013,
-16.80075763,
-3.99800405
],
[
-41.49263462,
-23.40480401,
-20.90980754
],
[
-34.05485641,
-16.02325541,
40.74084389
],
[
-3.94391543,
-6.66417973,
25.31685912
],
[
-6.34167692,
-7.52216779,
3.26378126
],
[
-4.16744118,
21.68935279,
55.48293799
],
[
13.6257108,
-5.74873102,
-53.73239306
],
[
7.95451318,
-17.71902599,
32.54655949
],
[
-1.52334618,
-38.74712741,
33.17126189
],
[
15.65670361,
9.1263005,
16.32049435
]
] |
[] | null | null | null | null | null | null | 71.339097
| 43.453186
| null |
CO_2685344422468745261221315
|
2685344422468745261221315139972357105049953853198821552997539057247751104734336859417245678806454196257214364109749375788444271106271588149301241690848577
|
6421709281587214968303525838972778023180228417000702615793415470530054126929231712876856157745164640158122368067616998563605194115883875076476815023612423
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.83265401,
3.36320602,
3.286271
],
[
3.54302097,
2.24390998,
5.868203
],
[
4.40914602,
2.27369901,
1.19244198
],
[
0.72519398,
3.24125802,
8.12835301
],
[
1.77553102,
0.498968,
1.33785
],
[
3.120931,
4.997481,
8.03621002
],
[
0.70990001,
0.21070399,
5.97757198
],
[
4.401852,
4.96789703,
3.42900899
],
[
3.46796999,
3.59617402,
4.38319098
],
[
0.90167401,
2.0437,
0.26781401
],
[
4.31634902,
3.72089301,
9.182593
],
[
3.422459,
0.85157801,
0.20332498
],
[
1.73631999,
4.76602702,
9.13545998
],
[
4.71641501,
1.08615499,
4.76694101
],
[
1.135972,
4.834216,
4.29389597
],
[
0.13781702,
3.54915202,
2.38274799
],
[
5.15614897,
1.97145498,
6.91455899
],
[
2.68088699,
1.97841599,
2.13785498
],
[
2.44348098,
3.33910099,
7.32583301
],
[
0.02825299,
0.71489,
2.06239901
],
[
2.44032502,
0.80353401,
6.32648701
],
[
2.74919297,
4.67109701,
2.25889797
]
] |
[
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_2091"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1086119345100532482527323
|
1086119345100532482527323259697526126993061851162618409483118678053411773157639028062955062136505781011995216394519594328268905310572407534662739129954546
| 2025-04-16T15:42:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,902.466994
|
[
[
-9.82871127,
-52.19645373,
13.99206667
],
[
9.82871127,
52.19645373,
-13.99206667
],
[
4.46772373,
-24.19647384,
-0.5436639
],
[
-4.46772373,
24.19647384,
0.5436639
],
[
-9.82871127,
-52.19645373,
-13.99206667
],
[
9.82871127,
52.19645373,
13.99206667
],
[
-4.46772373,
24.19647384,
-0.5436639
],
[
4.46772373,
-24.19647384,
0.5436639
],
[
48.64575289,
54.52086556,
-18.99741636
],
[
-48.64575289,
-54.52086556,
18.99741636
],
[
-12.56692094,
-11.28448668,
36.39690612
],
[
12.56692094,
11.28448668,
-36.39690612
],
[
-48.64575289,
-54.52086556,
-18.99741636
],
[
48.64575289,
54.52086556,
18.99741636
],
[
12.56692094,
11.28448668,
36.39690612
],
[
-12.56692094,
-11.28448668,
-36.39690612
],
[
15.86277354,
63.19083764,
61.85159282
],
[
-15.86277354,
-63.19083764,
-61.85159282
],
[
15.12837578,
54.0117076,
37.54391937
],
[
-15.12837578,
-54.0117076,
-37.54391937
],
[
15.86277354,
63.19083764,
-61.85159282
],
[
-15.86277354,
-63.19083764,
61.85159282
],
[
-15.12837578,
-54.0117076,
37.54391937
],
[
15.12837578,
54.0117076,
-37.54391937
]
] |
[] | null | null | null | null | null | null | 89.83501
| 58.74837
| null |
CO_5320262834605819604814168
|
5320262834605819604814168347249993400125778480116459396433506474201291740694377094347122446436773738612406290319576544151172809840835856334808159087638433
|
3322203150243443636632035372685651023840690749184056507447027687350385631607199764499445135434060309027851448141732208758240505210046593057649686646447681
|
[
[
6.72564853,
0,
0
],
[
2.43092998,
6.73270562,
0
],
[
0,
0,
12.23182731
]
] |
[
[
3.87829107,
3.98979501,
4.53792071
],
[
5.27828769,
2.74291043,
7.69390674
],
[
6.79080161,
2.74291272,
1.57794418
],
[
2.36577718,
3.98979292,
10.65388341
],
[
2.66282624,
0.62344238,
1.57799322
],
[
6.49375254,
6.10926319,
10.65383437
],
[
1.15031222,
0.6234399,
7.6938577
],
[
8.00626657,
6.10926574,
4.53796975
],
[
2.98468206,
2.37070002,
6.24180785
],
[
6.1718967,
4.36200541,
5.9900196
],
[
2.09013499,
2.37072718,
0.12593355
],
[
7.06644384,
4.36197831,
12.10589356
],
[
4.95643186,
0.99565265,
0.12589386
],
[
4.2001469,
5.73705279,
12.10593325
],
[
5.85097899,
0.99562548,
6.24184755
],
[
3.30559971,
5.73707997,
5.9899799
],
[
1.72298774,
4.09521311,
3.30412172
],
[
7.43359102,
2.63749233,
8.92770573
],
[
4.55947401,
2.63742962,
2.81183088
],
[
4.59710475,
4.09527582,
9.41999636
],
[
0.50752289,
0.72886034,
2.8117918
],
[
8.64905587,
6.0038451,
9.42003544
],
[
3.3816399,
0.72892306,
8.92774468
],
[
5.77493886,
6.00378238,
3.3040827
]
] |
[
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_3609"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1086197039837603229178675
|
10861970398376032291786754097334656948737448585835541481371345435475752282369875211544652621953671474463409288992172048370249833326202713207788281798222559
| 2025-04-16T20:14:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.664174
|
[
[
0.01437741,
-0.01437741,
0
],
[
-0.01437741,
0.01437741,
0
],
[
0.02664893,
0.02496291,
-88.97142042
],
[
-0.02664893,
-0.02496291,
88.97142042
],
[
0.02496291,
0.02664893,
-88.97142042
],
[
-0.02496291,
-0.02664893,
88.97142042
]
] |
[] | null | null | null | null | null | null | 88.971428
| 59.321063
| null |
CO_7819470300499539343078402
|
7819470300499539343078402350007257260082744703128199126177389919452503271053247078392651388931196214427517760225587737507183360313271573094108950559670170
|
12428172140196174007906862940956577515967019153008069780635351369783603070095972662611488120296206528098635974451172064089098660730217115911510748810472851
|
[
[
3.52817405,
0,
0
],
[
1.66031109,
3.11309801,
0
],
[
-2.59427572,
-1.5565689,
4.6595165
]
] |
[
[
1.24515007,
2.3349434,
1.16487881
],
[
1.34905922,
-0.7784144,
3.49463711
],
[
0.41511433,
0.77827054,
0.75899706
],
[
2.17909481,
0.77825845,
3.90051891
],
[
-0.4150808,
-0.77825038,
3.08875531
],
[
3.00928988,
2.33477929,
1.57076061
]
] |
[
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_6744"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033567730699199181884537
|
10335677306991991818845372521140810919859829160712859804287096080573462197401446048545033119034957641623864551458597936543376302804150235582003413207959378
| 2025-04-16T15:44:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.320454
|
[
[
2.44038322,
33.22155832,
-1.08988132
],
[
25.37879768,
-49.60217923,
61.30463389
],
[
0.2398202,
20.25013741,
26.38893494
],
[
-5.78783351,
-33.08984542,
24.89662444
],
[
-52.16226262,
6.87610582,
-40.92004093
],
[
-6.12709963,
10.85773841,
15.60775033
],
[
37.55521155,
3.0745375,
-52.59291464
],
[
-7.5231055,
-14.9206895,
17.31577855
],
[
3.23503325,
-27.46741224,
24.99416746
],
[
-3.95168156,
27.87096063,
-21.9655187
],
[
14.03921502,
44.36264127,
23.46321624
],
[
-2.2382731,
15.63093606,
9.95936075
],
[
33.53914296,
25.26184695,
-37.20507313
],
[
26.80979223,
-35.6450245,
-71.66340799
],
[
13.17990448,
-26.31818099,
-24.12557294
],
[
0.10029246,
16.55947509,
-18.70101008
],
[
-43.37935593,
28.03934142,
-28.59175052
],
[
2.08794298,
-25.08607827,
6.83298039
],
[
-30.06534585,
-12.12878279,
8.11883594
],
[
23.33831789,
-17.55911773,
4.69475485
],
[
-20.54030331,
31.41702982,
39.28157018
],
[
-36.83530304,
-12.97764769,
28.37695636
],
[
26.66669625,
-8.62735715,
5.61960673
]
] |
[] | null | null | null | null | null | null | 84.409578
| 43.185439
| null |
CO_8620514216225575321457663
|
8620514216225575321457663088880515805034333742682315537971269472859862019486765439797903192774790202112117386223127328349988180868224179106701798807734211
|
8153139559510164698268130280887846607973411438616025194531786414945473943338615065914527522600666262365256169415603141034886373584390969310862702810385142
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.78589301,
6.76013501,
1.245939
],
[
3.79180001,
2.936506,
1.14836602
],
[
0.03957399,
6.58079901,
1.07864702
],
[
-0.05630102,
2.76493102,
1.12499702
],
[
5.7023552,
2.70997221,
3.77067382
],
[
5.76241624,
-1.05792375,
3.52944583
],
[
2.06765623,
2.94401423,
3.8288258
],
[
1.92509921,
-0.83680476,
3.64186382
],
[
3.864089,
4.84962797,
0.86735501
],
[
3.63831601,
1.00975999,
0.843205
],
[
-0.20639802,
4.61709299,
0.779578
],
[
0.220751,
0.79620602,
0.62635203
],
[
5.31966025,
4.62416624,
4.04994881
],
[
5.84351424,
0.9192202,
4.18602081
],
[
1.93394023,
4.89869122,
4.1308788
],
[
1.58663024,
1.03333923,
4.16643681
],
[
3.8837472,
2.48741724,
3.37482183
],
[
3.76462522,
-0.56300676,
3.2103248
],
[
0.09904822,
-0.93809177,
3.06469581
],
[
5.69119898,
6.82983898,
1.619999
],
[
5.721853,
2.51055901,
1.34492001
],
[
1.96077502,
6.57623301,
1.37332302
],
[
1.58008099,
3.04750199,
1.99015499
]
] |
[
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_6261"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1086873336700893458491341
|
10868733367008934584913411271541305981828520991610580263367709997032722953174511795534068388478542050888487173670566556078525498947517970294567447450619855
| 2025-04-16T21:26:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.069806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-19.48805507,
28.2568502
],
[
0,
19.48805507,
-28.2568502
],
[
0,
19.46918615,
28.32914323
],
[
0,
-19.46918615,
-28.32914323
]
] |
[] | null | null | null | null | null | null | 34.374257
| 22.89989
| null |
CO_1328539052176412458959672
|
13285390521764124589596722315485432308297717421546257260167307047603363317703715882559504958113853577620541011663930223778509952558639946850013164441764604
|
4177928564729736499865568051849351881294640717341724402570986471549758183567086196254384534363219190426645804930065369900539164690761713366294420267200828
|
[
[
4.04524905,
0,
0
],
[
0,
3.05177376,
0
],
[
0,
-0.00008068,
5.35046837
]
] |
[
[
2.02262447,
1.52584638,
2.67523424
],
[
0,
0,
0
],
[
2.02262447,
0.59472997,
1.04272751
],
[
2.02262447,
2.45696278,
4.30774097
],
[
0,
0.93108433,
3.71796285
],
[
0,
2.12060843,
1.63250563
]
] |
[
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_1580"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1034260516315682346966835
|
1034260516315682346966835185717888384036947569262126371399556858418951413880569513325509436984686236029617066003432113849156519822836246229279217719086721
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.560851
|
[
[
0.03737429,
-0.03185419,
-0.05627859
],
[
-0.03737429,
0.03185419,
0.05627859
],
[
0.02120583,
0.05043658,
12.09574626
],
[
-0.02120583,
-0.05043658,
-12.09574626
],
[
0.04878539,
0.02029643,
12.02333404
],
[
-0.04878539,
-0.02029643,
-12.02333404
]
] |
[] | null | null | null | null | null | null | 12.09587
| 8.064671
| null |
CO_4416373065067789284825004
|
4416373065067789284825004073218878251131150351925086046405061839484134687648864659366036942430696724565403802284071286059580001905359161505956175070982282
|
7671159948502690961818320918145762450242659975546884323116292194973953304642106212291414834037451581679729894473449123806694580524019982845278202141039668
|
[
[
3.46112502,
0,
0
],
[
1.01548175,
3.30880389,
0
],
[
-2.23833462,
-1.65442503,
4.46884599
]
] |
[
[
0.7615054,
2.48172977,
1.11721124
],
[
1.47676653,
-0.82735107,
3.35163409
],
[
0.25390664,
0.82719639,
0.72793837
],
[
1.98436514,
0.82718224,
3.74090696
],
[
-0.25387998,
-0.82717668,
2.96236123
],
[
2.49215175,
2.48155521,
1.50648415
]
] |
[
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_6498"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1033749242747967258692528
|
10337492427479672586925285165670718762703916432878408357750963332928235792644642460940920655408437721023949639339376745527859990979660378209324779289534937
| 2025-04-16T20:32:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.661389
|
[
[
-39.71400646,
39.73303647,
15.40837577
],
[
-28.96841216,
-22.92552034,
-20.01168159
],
[
38.82916647,
10.66065885,
14.07416151
],
[
20.54976933,
-28.69352627,
13.49817457
],
[
26.70246154,
-7.86801744,
-15.31517759
],
[
-21.98507362,
14.64134721,
5.24838139
],
[
-28.07489664,
-15.11741231,
-22.13876897
],
[
9.76216909,
20.08893499,
-4.43706602
],
[
25.076843,
14.19757685,
23.36367944
],
[
26.68860169,
45.75039148,
-0.62342891
],
[
-9.76363143,
2.40507264,
-15.72060819
],
[
3.70616629,
-31.08489989,
-26.84297569
],
[
-1.89191978,
-16.44592469,
47.18205761
],
[
-12.6016228,
14.12144973,
18.99354745
],
[
8.47448739,
-5.53705691,
-2.08729236
],
[
33.5818485,
-10.92387486,
-18.44937279
],
[
-7.23507352,
-33.14861467,
0.40370921
],
[
0.29928906,
1.73115817,
3.79813995
],
[
-25.03355676,
33.20311608,
-9.03546726
],
[
-25.7539129,
13.69198005,
-13.85537245
],
[
35.64422666,
1.23883318,
4.2832025
],
[
0.7929572,
-5.63941336,
9.43230614
],
[
-36.62274049,
-10.58814187,
7.9365885
],
[
7.53686711,
-23.49115254,
-15.10511276
]
] |
[] | null | null | null | null | null | null | 58.252335
| 33.572101
| null |
CO_1150701551188120477050964
|
11507015511881204770509640642086741930712392533369923455815142261410194570298375520351474596663324745117212746099359889960939056866001258243459658008763283
|
1017783792207530740805949859442217382867153592611765660405146374597586049453834316548202862044355433585910750561600815947455762969714814092279185583471742
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81398603,
6.48003298,
1.21789901
],
[
3.82301199,
2.86887202,
1.241219
],
[
-0.01063498,
6.74283499,
1.21443999
],
[
-0.03266399,
2.955835,
1.216223
],
[
5.70610622,
2.87807923,
3.67715481
],
[
5.77039422,
-0.96705576,
3.60285081
],
[
1.93661321,
2.83889921,
3.64307082
],
[
1.91351822,
-1.05648375,
3.7089698
],
[
3.52919098,
4.681733,
0.71110098
],
[
3.61735598,
0.785914,
0.80517298
],
[
0.06561898,
4.84248498,
0.75967702
],
[
-0.03859999,
1.04348298,
0.82259799
],
[
5.88079822,
4.81243925,
3.79350681
],
[
5.73731122,
0.95766821,
3.95259184
],
[
1.75732922,
4.68029221,
4.06569479
],
[
1.73874224,
0.89283622,
4.19371579
],
[
3.84843822,
3.11543321,
3.28076179
],
[
3.81150625,
-1.09028775,
3.24512683
],
[
0.0174502,
2.56530123,
3.14927384
],
[
0.0618922,
-1.01546278,
3.1431358
],
[
5.65925202,
6.64171298,
1.56092398
],
[
5.67957402,
3.02207698,
1.533656
],
[
1.94775202,
6.71976498,
1.62823601
],
[
1.87850298,
3.07322,
1.73924502
]
] |
[
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_5073"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087123427566401787902805
|
108712342756640178790280595861102192557877089420204218825540744475323664090567561559232836452942755472118241605098670077797041634995673099944943218866925
| 2025-04-16T17:12:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.630703
|
[
[
94.69427205,
-124.28578413,
29.48975755
],
[
-94.69427205,
124.28578413,
-29.48975755
],
[
-202.02596701,
31.75123054,
44.94346259
],
[
202.02596701,
-31.75123054,
-44.94346259
],
[
94.69427205,
-124.28578413,
-29.48975755
],
[
-94.69427205,
124.28578413,
29.48975755
],
[
202.02596701,
-31.75123054,
44.94346259
],
[
-202.02596701,
31.75123054,
-44.94346259
],
[
5.69047253,
34.54718113,
-38.14551305
],
[
-5.69047253,
-34.54718113,
38.14551305
],
[
49.14331091,
-15.69592502,
-14.69147575
],
[
-49.14331091,
15.69592502,
14.69147575
],
[
-5.69047253,
-34.54718113,
-38.14551305
],
[
5.69047253,
34.54718113,
38.14551305
],
[
-49.14331091,
15.69592502,
-14.69147575
],
[
49.14331091,
-15.69592502,
14.69147575
],
[
14.41705872,
-19.32891662,
-12.10155317
],
[
-14.41705872,
19.32891662,
12.10155317
],
[
54.94724294,
-19.16982716,
-48.744506
],
[
-54.94724294,
19.16982716,
48.744506
],
[
14.41705872,
-19.32891662,
12.10155317
],
[
-14.41705872,
19.32891662,
-12.10155317
],
[
-54.94724294,
19.16982716,
-48.744506
],
[
54.94724294,
-19.16982716,
48.744506
]
] |
[] | null | null | null | null | null | null | 209.386119
| 96.117466
| null |
CO_2093326425873247453608214
|
2093326425873247453608214923609713951037250382312775545157973114403596191930542958166782676495322890575637031169934414049815491915725170558952427785638836
|
356435048738128906875432004201970491598544562278918587250447693519171471504173645440566094174026650070747032188529964448134358794278562640851147060822666
|
[
[
5.28169929,
0,
0
],
[
2.64535204,
4.95998136,
0
],
[
0,
0,
9.78221281
]
] |
[
[
3.48199515,
2.93928036,
3.6291312
],
[
4.44505632,
2.02070112,
6.15308172
],
[
5.63284444,
2.02070289,
1.26193618
],
[
2.29420719,
2.93927883,
8.52027679
],
[
2.15931934,
0.45928985,
1.26197542
],
[
5.76773224,
4.50069183,
8.52023761
],
[
0.97153112,
0.45928794,
6.15304248
],
[
6.95552044,
4.50069368,
3.62917039
],
[
2.60316465,
1.74649379,
4.99178834
],
[
5.32388689,
3.21348773,
4.79042458
],
[
1.90067349,
1.74651376,
0.10071337
],
[
6.02637811,
3.21346781,
9.68149923
],
[
4.00121097,
0.73349703,
0.10068162
],
[
3.92584055,
4.22648445,
9.68153098
],
[
4.70370219,
0.7334771,
4.99182004
],
[
3.22334929,
4.22650444,
4.79039283
],
[
1.8009494,
3.0169418,
2.64241973
],
[
6.12610214,
1.94303973,
7.13979314
],
[
3.86903093,
1.9429934,
2.2487178
],
[
4.0580206,
3.01698812,
7.53349491
],
[
0.47827348,
0.53695109,
2.24868658
],
[
7.44877804,
4.42303038,
7.53352613
],
[
2.73534469,
0.53699742,
7.13982431
],
[
5.19170683,
4.42298406,
2.6423885
]
] |
[
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_3319"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087725816672722051799574
|
10877258166727220517995745069567511675146314073372488162025410051100870832315217418808263748571130182240793163624375288748505644567264887994498806095178027
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.837072
|
[
[
-10.07037831,
13.59941861,
14.9719797
],
[
-1.04995323,
2.07624508,
-38.47723699
],
[
-11.80271175,
24.33258737,
-15.36234689
],
[
-7.1032066,
18.62873773,
38.06138197
],
[
68.48907464,
-5.11883723,
-44.85762455
],
[
-24.47260492,
31.37844516,
25.59064648
],
[
6.15235642,
-8.44362669,
-59.73288709
],
[
23.03178053,
2.64201034,
72.60280518
],
[
-2.18645119,
4.54553714,
0.34104302
],
[
-7.96928243,
1.30550842,
-2.97556751
],
[
-8.5599687,
-21.63119907,
-12.0273431
],
[
-32.89472482,
-43.48705751,
-27.87812485
],
[
7.67729038,
22.87884792,
22.31271177
],
[
-9.21141799,
3.73308107,
-7.1492635
],
[
38.40086497,
-28.15663474,
12.90671196
],
[
35.59139739,
-26.87217841,
13.63610038
],
[
-6.98812394,
17.25014578,
-2.71139992
],
[
-9.6917931,
-8.35962868,
-0.94671541
],
[
-12.58373322,
-3.035358,
28.95148804
],
[
-2.0198337,
16.39848953,
-0.58965087
],
[
25.22920907,
-20.24636646,
-9.39715638
],
[
-8.66669774,
-6.64840311,
16.569312
],
[
-49.30109912,
13.23022922,
-23.83885637
]
] |
[] | null | null | null | null | null | null | 82.031472
| 36.232099
| null |
CO_7244299965009377364641129
|
7244299965009377364641129509219791022051839175795626325393103966528348476869178398848603378217536420242899080690206020684111022528355966133078488415503106
|
1942034268087252288110718791298909015204912272379926964439137852989700154678888899786783924581755598420987638846517175431187493576591748933043575133499834
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.848353,
3.19842001,
3.54385099
],
[
3.42183499,
2.18665798,
5.80715299
],
[
4.39728499,
2.07315702,
1.40184398
],
[
0.87068401,
3.393367,
7.73030498
],
[
1.93505002,
0.30049902,
1.42200003
],
[
3.25269899,
5.10390098,
7.93836398
],
[
0.70115298,
0.52418198,
5.92253501
],
[
4.46654598,
4.93940797,
3.31320702
],
[
1.64204299,
1.88160899,
4.784011
],
[
3.53016398,
3.53686998,
4.50406401
],
[
0.00564299,
3.002527,
0.036976
],
[
3.47779702,
1.00319502,
0.18211598
],
[
1.90289599,
4.52290701,
9.09344103
],
[
4.27040998,
0.81670402,
4.76051601
],
[
0.839877,
4.75180199,
4.48016801
],
[
0.07557598,
3.44802397,
2.49579698
],
[
5.06426798,
2.03280303,
6.84141198
],
[
2.620505,
2.011755,
2.22650598
],
[
2.649207,
3.53794802,
6.91948299
],
[
0.20247602,
0.55826898,
1.97945
],
[
5.00492001,
4.93437402,
7.31628401
],
[
2.43434002,
0.80001001,
6.81943298
],
[
2.88993602,
4.602554,
2.42386602
]
] |
[
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_2742"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087763036522956504523644
|
10877630365229565045236448852253093176956099269097016379679089624701166273001013261424602615931726361215297471359079971520898964914340458777259439715000826
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,955.111772
|
[
[
27.49971433,
81.10224867,
59.27998649
],
[
-11.00396886,
-173.96974364,
9.59359238
],
[
-28.29184594,
36.59481126,
13.22324678
],
[
30.96911762,
-131.32034974,
15.76206828
],
[
-45.98779096,
-103.59161758,
2.53640077
],
[
70.37428491,
126.37665179,
-79.74496733
],
[
50.35770608,
-97.95003547,
-8.99957598
],
[
-66.23804049,
98.39274241,
-41.65568388
],
[
-13.71061821,
0.57984198,
0.47329471
],
[
34.40542859,
54.69653655,
34.41215905
],
[
-3.8252229,
28.11061294,
27.00976135
],
[
-28.32393116,
44.07755493,
-1.68123236
],
[
-4.3543483,
-51.13980486,
-57.08853983
],
[
-4.67506007,
63.01220714,
55.84432642
],
[
-13.08113749,
-88.25918688,
-97.63148565
],
[
6.04515852,
93.14962207,
45.13006876
],
[
8.65970115,
4.77207111,
12.51748492
],
[
34.94089261,
19.71362385,
-13.54123713
],
[
-3.15333705,
36.73530447,
-35.31753302
],
[
-26.80069002,
-14.87999895,
29.11392858
],
[
12.6760288,
-105.83073722,
78.59785611
],
[
-42.75361814,
62.66554605,
-51.16593622
],
[
11.71865795,
-83.63685812,
87.32804536
],
[
4.5528902,
100.5989371,
-83.99602883
]
] |
[] | null | null | null | null | null | null | 174.581202
| 90.883183
| null |
CO_2869977108143837534425508
|
2869977108143837534425508732458616451566585188243947997690419674652237877914693733335662919047533926868300827645921588953515636328146404998343387744446264
|
1690616094979347565899017981974665081582667955224033515211800325664249462808392516158776788395618435473604927116759973061874614120078085800428161671763711
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.39847701,
6.61816898,
2.10220901
],
[
4.43759702,
2.53238202,
2.29355501
],
[
1.44425002,
6.82990201,
2.01580897
],
[
1.49093399,
2.564967,
2.31716102
],
[
3.02244502,
4.68940601,
4.45679801
],
[
2.96166103,
9.08038998,
0.40654799
],
[
5.89546399,
4.70513401,
4.61300002
],
[
0.114765,
9.27210201,
0.28139799
],
[
4.43391199,
5.81630299,
0.511786
],
[
4.32801298,
0.91650198,
1.03995099
],
[
1.53145198,
5.690569,
0.55665002
],
[
1.57747601,
0.85111398,
1.16098298
],
[
4.488761,
8.51467701,
4.14392301
],
[
4.513543,
3.69800498,
3.736086
],
[
1.508087,
8.46503198,
4.20306101
],
[
1.42987302,
3.59029502,
3.86323502
],
[
2.87527602,
5.77096197,
2.84167998
],
[
2.83039199,
1.63224299,
3.23634402
],
[
5.92134298,
5.80265699,
3.00628501
],
[
0.10857098,
1.58965402,
3.10680598
],
[
2.90529301,
8.00794201,
1.78821503
],
[
3.13669302,
3.42607,
1.38602899
],
[
5.82184999,
7.89413302,
1.45840599
],
[
5.89384,
3.28804099,
1.453785
]
] |
[
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_391"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1087706303376019275170960
|
10877063033760192751709608414374401158369845162900761941841461202181722912621428549501828940804257386720410710842116098867002757040366952776718380156283773
| 2025-04-16T17:18:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.828874
|
[
[
0.01143912,
-0.01143912,
0
],
[
-0.01143912,
0.01143912,
0
],
[
0.0055552,
0.02116393,
0.1501342
],
[
-0.0055552,
-0.02116393,
-0.1501342
],
[
0.02116393,
0.0055552,
0.1501342
],
[
-0.02116393,
-0.0055552,
-0.1501342
]
] |
[] | null | null | null | null | null | null | 0.15172
| 0.106539
| null |
CO_3529546253147447058403636
|
352954625314744705840363678468004891724074403367955047140411140233043524804432124168507335446239046280212516224844191698796283097285850491098700621814957
|
7266660236194961941812690284326026129137171935528180223553652369385573650066460822019985117538544488240909508064369737016719041756874785603242810287815281
|
[
[
3.64110686,
0,
0
],
[
0.89626436,
3.52907486,
0
],
[
-2.26871876,
-1.76456321,
4.68417007
]
] |
[
[
0.67208003,
2.64694129,
1.17104244
],
[
1.59657259,
-0.88242951,
3.51312733
],
[
0.22410427,
0.88226369,
0.76301297
],
[
2.04454819,
0.882248,
3.92115679
],
[
-0.22407825,
-0.88224345,
3.10509786
],
[
2.4927307,
2.64675509,
1.57907191
]
] |
[
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_6706"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1034097425461124878061444
|
10340974254611248780614442666897005413572343059347010158433099231080296805508939180279682463139284629009519771662129593372785262270890562805458910900417308
| 2025-04-16T17:55:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.069061
|
[
[
21.76848813,
-16.5461611,
-27.06231062
],
[
-10.5056062,
15.12966995,
25.59309524
],
[
-21.36104987,
-8.5948243,
7.46467912
],
[
13.4176539,
15.82271239,
5.13476106
],
[
-55.3557517,
-16.44450453,
22.12518205
],
[
12.1235495,
22.09638506,
20.31897433
],
[
56.94614374,
0.46968458,
-10.64156598
],
[
-5.43131455,
-0.35932445,
15.16177612
],
[
-35.37574253,
-2.29717514,
-20.05144178
],
[
3.77067931,
-30.03463889,
-5.78686097
],
[
27.92437767,
35.20084135,
15.65828487
],
[
3.0441315,
-31.26290752,
-4.6341804
],
[
7.71265702,
22.78140993,
9.28604086
],
[
33.02331032,
-21.05752101,
-21.1950898
],
[
-26.86146719,
46.92268248,
14.18644576
],
[
-22.87013048,
-27.1182254,
2.45413096
],
[
-27.19181968,
16.27955183,
-51.73481474
],
[
-23.5405257,
-13.70361482,
15.84430326
],
[
36.11587046,
9.25571867,
12.64797359
],
[
-26.88985819,
-10.03209461,
19.63106723
],
[
53.00241008,
-12.7817785,
-38.6167299
],
[
2.21214174,
-2.92416547,
-21.9476713
],
[
-15.67816142,
9.19826482,
16.1639516
]
] |
[] | null | null | null | null | null | null | 66.812283
| 38.095727
| null |
CO_8507308219529613642919598
|
8507308219529613642919598551236076167485930525124889500739711380523772181379960893508438911915972747053472324431310824119910318381287248070838637803839342
|
6992823480472464832013002737518691195943988004482992534716140717518673374092551172325212718085283224553485561917693170626943421671035321494402645300262661
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79209799,
6.75154001,
1.23993998
],
[
3.73488398,
2.87065799,
1.35645899
],
[
0.02456298,
6.649036,
1.07950698
],
[
-0.106063,
2.78082999,
1.15439297
],
[
5.81618324,
2.77457422,
3.6569068
],
[
5.7306792,
-1.01376677,
3.49711083
],
[
1.89573522,
2.85010422,
3.73702683
],
[
1.89321824,
-0.91351578,
3.6108978
],
[
3.99757,
4.80136002,
1.005059
],
[
3.691498,
1.04350198,
0.76658802
],
[
-0.19236001,
4.65780799,
0.77060601
],
[
0.04781201,
0.961913,
0.68157501
],
[
5.76628225,
4.67147823,
3.95925783
],
[
5.56965723,
0.92994922,
4.0572868
],
[
2.07712421,
4.71000122,
4.02559184
],
[
1.90307422,
1.00815024,
4.11509682
],
[
3.8042172,
2.70586923,
3.4508248
],
[
3.8709972,
-0.79630577,
3.12041081
],
[
-0.04716679,
-1.07139777,
3.11930182
],
[
5.80480598,
6.88167999,
1.46468299
],
[
5.60936802,
2.81998599,
1.814306
],
[
1.89747499,
6.695542,
1.67968199
],
[
1.81113501,
2.835103,
1.70700399
]
] |
[
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_6154"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1034308965227404073951228
|
10343089652274040739512286333591116896339973161713817305222653519183331228584904031723322093455572666174887207738651651924818790584124339770298443785797670
| 2025-04-16T17:55:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,909.000009
|
[
[
10.37093378,
-24.82715105,
27.06957987
],
[
-10.37093378,
24.82715105,
-27.06957987
],
[
10.37036017,
24.83751967,
-27.07749267
],
[
-10.37036017,
-24.83751967,
27.07749267
],
[
10.37093378,
-24.82715105,
-27.06957987
],
[
-10.37093378,
24.82715105,
27.06957987
],
[
-10.37036017,
-24.83751967,
-27.07749267
],
[
10.37036017,
24.83751967,
27.07749267
],
[
25.57602417,
39.20038474,
-24.35859275
],
[
-25.57602417,
-39.20038474,
24.35859275
],
[
-25.57505164,
39.19965711,
-24.37585266
],
[
25.57505164,
-39.19965711,
24.37585266
],
[
-25.57602417,
-39.20038474,
-24.35859275
],
[
25.57602417,
39.20038474,
24.35859275
],
[
25.57505164,
-39.19965711,
-24.37585266
],
[
-25.57505164,
39.19965711,
24.37585266
],
[
-22.5644326,
2.24798403,
-0.04195696
],
[
22.5644326,
-2.24798403,
0.04195696
],
[
-22.57185586,
-2.24489853,
0.03838873
],
[
22.57185586,
2.24489853,
-0.03838873
],
[
-22.5644326,
2.24798403,
0.04195696
],
[
22.5644326,
-2.24798403,
-0.04195696
],
[
22.57185586,
2.24489853,
0.03838873
],
[
-22.57185586,
-2.24489853,
-0.03838873
]
] |
[] | null | null | null | null | null | null | 52.771949
| 37.873699
| null |
CO_7107541698593652105635285
|
7107541698593652105635285861932407790662491664239541300646728476083146739131886493516298257491728300158306474490815930736301052614156766712543975639825434
|
1185783218595829733573403188092597862535236185955700013725524498553936876966286505430463247315403116642990203969030792194772852161862244198182189155916512
|
[
[
7.20205934,
0,
0
],
[
0.00003349,
6.2715022,
0
],
[
0,
0,
11.83664179
]
] |
[
[
2.61041994,
3.71648627,
4.39130983
],
[
4.59167295,
2.55501567,
7.44533243
],
[
6.21132483,
2.55501769,
1.526964
],
[
0.99076807,
3.71648444,
10.30967839
],
[
2.61040347,
0.5807353,
1.52701147
],
[
4.59168943,
5.69076684,
10.30963093
],
[
0.99075159,
0.58073301,
7.44528497
],
[
6.21134131,
5.69076906,
4.39135729
],
[
2.27950907,
2.20830245,
6.04014788
],
[
4.92258383,
4.06319949,
5.79649437
],
[
1.32158628,
2.20832779,
0.12186488
],
[
5.88050669,
4.06317421,
11.71477705
],
[
4.92256736,
0.92744832,
0.12182645
],
[
2.27952554,
5.34405361,
11.71481547
],
[
5.88049014,
0.92742305,
6.04018631
],
[
1.32160262,
5.34407896,
5.79645595
],
[
0.26168772,
3.81468318,
3.19737236
],
[
6.94040518,
2.45681876,
8.6392699
],
[
3.86272459,
2.45676047,
2.72098642
],
[
3.33936831,
3.81474147,
9.11565564
],
[
0.26167117,
0.67893201,
2.7209486
],
[
6.94042173,
5.59256992,
9.11569346
],
[
3.33935176,
0.6789903,
8.63930765
],
[
3.86274114,
5.59251164,
3.19733454
]
] |
[
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_4515"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5237021460741753721245474
|
523702146074175372124547464931755011075307925284260047999827264496820343083738316254388276351284529791420850160469753888077875691460789141884433082535200
| 2025-04-16T20:49:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.739567
|
[
[
33.6282831,
57.04309192,
0.76108886
],
[
0.96091105,
-46.23563608,
7.49840137
],
[
-33.83545835,
33.20290628,
-3.01450891
],
[
-3.59122349,
-17.19298581,
26.53466851
],
[
-12.46775503,
-17.66800872,
-1.2260509
],
[
47.91220875,
-0.17837853,
-23.79552795
],
[
14.96324131,
-13.25372299,
-6.58798295
],
[
-53.35350689,
-15.81448475,
-16.06855665
],
[
-21.10598449,
7.01031645,
7.04578758
],
[
-11.89174713,
12.51060071,
-9.81511728
],
[
11.80071089,
-25.33938036,
-21.17734009
],
[
20.78714078,
-7.68445487,
-11.61413983
],
[
-7.81535606,
-13.07811485,
0.13346913
],
[
-9.74413964,
30.48731554,
15.91193662
],
[
-0.85126467,
-7.84441891,
7.66608936
],
[
14.50265186,
12.32097899,
10.90957419
],
[
7.02777229,
9.78666315,
-2.68785717
],
[
-11.66658434,
-38.05372115,
-3.39880334
],
[
-22.12699406,
12.61704975,
8.27365076
],
[
10.91942526,
13.96379458,
4.85067501
],
[
-12.04978732,
14.70958928,
18.41634333
],
[
1.43214178,
13.57505735,
-16.24803343
],
[
24.08666638,
-14.99996498,
8.89061506
],
[
12.47865536,
0.11591533,
-1.2583881
]
] |
[] | null | null | null | null | null | null | 66.222013
| 30.047067
| null |
CO_4101844625501307900830095
|
4101844625501307900830095539494625335082585119429873615115909464850144589517832717959303715312390059350035011180968171098000661814464654574635679845449799
|
10319663373574901936438098710409493973106416913735566435866382766863410101347728876833550270576336239480448771497490827334967316038156207194717866670881977
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.434898,
6.783911,
2.37346802
],
[
4.43709203,
2.44492902,
2.33261501
],
[
1.54690099,
6.98509901,
2.24018198
],
[
1.44001301,
2.36234599,
2.31730999
],
[
2.97503302,
4.655044,
0.03554701
],
[
2.90377602,
0.04106802,
0.03771399
],
[
0.020673,
4.67223098,
4.60278499
],
[
5.93033201,
0.02091002,
0.05219201
],
[
4.49922802,
5.48454802,
0.883871
],
[
4.47795001,
0.81754599,
0.99418202
],
[
1.47636801,
5.599417,
0.90341003
],
[
1.44076402,
0.87665699,
1.01294998
],
[
4.46123801,
8.42219,
3.70303401
],
[
4.49522897,
3.72080903,
3.718216
],
[
1.56246103,
8.47681798,
3.652252
],
[
1.43402098,
3.72711602,
3.741098
],
[
2.93730802,
5.96654202,
3.22398303
],
[
2.980402,
1.65899899,
3.36492902
],
[
0.11044501,
5.97102098,
3.15055402
],
[
5.895252,
1.41529599,
3.20841902
],
[
3.05451502,
7.684561,
1.29047101
],
[
2.93183998,
3.23119201,
1.39747398
],
[
5.87219702,
7.83919299,
1.38417401
],
[
5.90515497,
3.26320601,
1.40245598
]
] |
[
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_41"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5239519158166198090651184
|
5239519158166198090651184313367855102986518514779633643340267699516758947506607457319160007003035893680721855999387555056382579425797949945291260998098463
| 2025-04-16T16:47:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,921.823183
|
[
[
-19.29518022,
60.02458498,
-70.02010967
],
[
19.29518022,
-60.02458498,
70.02010967
],
[
-19.22623854,
-60.01027071,
70.09051396
],
[
19.22623854,
60.01027071,
-70.09051396
],
[
-19.29430591,
60.03697569,
70.02250264
],
[
19.29430591,
-60.03697569,
-70.02250264
],
[
19.24687075,
60.02972032,
70.08441997
],
[
-19.24687075,
-60.02972032,
-70.08441997
],
[
105.21450763,
-61.39202489,
107.78484754
],
[
-105.21450763,
61.39202489,
-107.78484754
],
[
-105.17377491,
-61.40417749,
107.74845965
],
[
105.17377491,
61.40417749,
-107.74845965
],
[
-105.21116335,
61.35872931,
107.71578667
],
[
105.21116335,
-61.35872931,
-107.71578667
],
[
105.18636126,
61.42546033,
107.7918229
],
[
-105.18636126,
-61.42546033,
-107.7918229
],
[
67.35243682,
-14.35299332,
48.99289698
],
[
-67.35243682,
14.35299332,
-48.99289698
],
[
67.42370153,
14.37920169,
-49.0142356
],
[
-67.42370153,
-14.37920169,
49.0142356
],
[
67.34779836,
-14.36313092,
-49.00219511
],
[
-67.34779836,
14.36313092,
49.00219511
],
[
-67.39977401,
-14.35843641,
-49.00376929
],
[
67.39977401,
14.35843641,
49.00376929
]
] |
[] | null | null | null | null | null | null | 162.654993
| 113.805469
| null |
CO_6587402045215734955008618
|
658740204521573495500861892411081715811618856536307696151113690011414663943989325199474229647680022604515016296224867561434516007216665644733226460112337
|
2021394490106506003798608023747731646411286577139129848990654105857794630564601728032378165642986804909622455308417281207158642341440830882764088237286152
|
[
[
6.35841185,
0,
0
],
[
0.00002237,
3.6439163,
0
],
[
0,
0,
9.61974568
]
] |
[
[
2.30463182,
2.15938154,
3.56885717
],
[
4.05380256,
1.48453506,
6.05088892
],
[
5.48372877,
1.48453635,
1.24097747
],
[
0.8747056,
2.15938035,
8.37876872
],
[
2.30462073,
0.33742344,
1.24101602
],
[
4.05381365,
3.30649326,
8.37873016
],
[
0.87469452,
0.337422,
6.05085036
],
[
5.48373986,
3.30649465,
3.56889572
],
[
2.01248544,
1.28308493,
4.90888275
],
[
4.34594894,
2.36083162,
4.71086334
],
[
1.16677353,
1.28309962,
0.09904066
],
[
5.1916609,
2.36081698,
9.52070513
],
[
4.34593785,
0.53887347,
0.09900945
],
[
2.01249653,
3.10504313,
9.52073633
],
[
5.19164981,
0.53885878,
4.90891395
],
[
1.16678446,
3.10505782,
4.71083208
],
[
0.23102941,
2.21643648,
2.59853339
],
[
6.12740497,
1.42748012,
7.0212127
],
[
3.41024318,
1.42744604,
2.21137021
],
[
2.9481912,
2.21647056,
7.40837568
],
[
0.23101832,
0.39447828,
2.2113395
],
[
6.12741606,
3.24943832,
7.40840638
],
[
2.94818011,
0.39451236,
7.02124335
],
[
3.41025427,
3.24940424,
2.59850268
]
] |
[
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_4382"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5241684971253103024302991
|
5241684971253103024302991562620121065742324398129221448893869658157170665968179277575484038539183945338572669487067681456517310145001384983956308107421275
| 2025-04-16T19:57:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,911.530087
|
[
[
11.46466306,
-10.33179619,
67.56800079
],
[
-11.46466306,
10.33179619,
-67.56800079
],
[
11.46266221,
10.36011753,
-67.59095577
],
[
-11.46266221,
-10.36011753,
67.59095577
],
[
11.46466306,
-10.33179619,
-67.56800079
],
[
-11.46466306,
10.33179619,
67.56800079
],
[
-11.46266221,
-10.36011753,
-67.59095577
],
[
11.46266221,
10.36011753,
67.59095577
],
[
26.96391425,
34.94385919,
-53.83736615
],
[
-26.96391425,
-34.94385919,
53.83736615
],
[
-26.9593177,
34.94180228,
-53.84201168
],
[
26.9593177,
-34.94180228,
53.84201168
],
[
-26.96391425,
-34.94385919,
-53.83736615
],
[
26.96391425,
34.94385919,
53.83736615
],
[
26.9593177,
-34.94180228,
-53.84201168
],
[
-26.9593177,
34.94180228,
53.84201168
],
[
-61.14056991,
20.35005898,
8.45093784
],
[
61.14056991,
-20.35005898,
-8.45093784
],
[
-61.13181029,
-20.3479882,
-8.45621304
],
[
61.13181029,
20.3479882,
8.45621304
],
[
-61.14056991,
20.35005898,
-8.45093784
],
[
61.14056991,
-20.35005898,
8.45093784
],
[
61.13181029,
20.3479882,
-8.45621304
],
[
-61.13181029,
-20.3479882,
8.45621304
]
] |
[] | null | null | null | null | null | null | 69.61822
| 67.975036
| null |
CO_1846446540578826590059866
|
1846446540578826590059866237052093240968550164439763980708108769007236929282041932148405943770834303740716854879541639140585518157271048972546852469000549
|
8585324745245530701446696255834176006063021819606740004992017934553794505850350840240068965055283616070480077790870029835926478936187844423969730576099620
|
[
[
8.04053139,
0,
0
],
[
0.00002829,
4.60791532,
0
],
[
0,
0,
12.16465195
]
] |
[
[
2.91432277,
2.7306465,
4.51299928
],
[
5.1262371,
1.8772692,
7.65165318
],
[
6.93445067,
1.87727083,
1.56927839
],
[
1.1061092,
2.73064499,
10.5953742
],
[
2.91430875,
0.4266889,
1.56932714
],
[
5.12625112,
4.18122693,
10.59532544
],
[
1.10609518,
0.42668708,
7.65160443
],
[
6.93446469,
4.18122868,
4.51304803
],
[
2.54488899,
1.62252539,
6.20752898
],
[
5.49567088,
2.98539025,
5.95712348
],
[
1.47544377,
1.62254396,
0.12524189
],
[
6.56511617,
2.98537174,
12.03941019
],
[
5.49565686,
0.68143259,
0.12520243
],
[
2.54490301,
3.92648312,
12.03944965
],
[
6.56510215,
0.68141402,
6.20756844
],
[
1.4754576,
3.92650168,
5.95708396
],
[
0.2921483,
2.80279534,
3.28597608
],
[
7.74841157,
1.80512036,
8.87867637
],
[
4.31242392,
1.80507727,
2.79638878
],
[
3.72813596,
2.80283843,
9.36826342
],
[
0.29213428,
0.49883762,
2.79634995
],
[
7.74842559,
4.10907808,
9.36830225
],
[
3.72812194,
0.4988807,
8.87871514
],
[
4.31243794,
4.109035,
3.28593726
]
] |
[
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_4341"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5242710889636561405286216
|
5242710889636561405286216570514869061300172949056789055260377086516317131663559400527713751622422782782609510936115420591021972528888873293730972539665676
| 2025-04-16T15:43:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.785944
|
[
[
-3.2174166,
-42.48669404,
19.98259779
],
[
3.2174166,
42.48669404,
-19.98259779
],
[
2.82924617,
1.95013609,
-10.64567273
],
[
-2.82924617,
-1.95013609,
10.64567273
],
[
-3.2174166,
-42.48669404,
-19.98259779
],
[
3.2174166,
42.48669404,
19.98259779
],
[
-2.82924617,
-1.95013609,
-10.64567273
],
[
2.82924617,
1.95013609,
10.64567273
],
[
45.76467093,
48.63688171,
-10.95330833
],
[
-45.76467093,
-48.63688171,
10.95330833
],
[
-28.14822506,
17.16667975,
15.07580529
],
[
28.14822506,
-17.16667975,
-15.07580529
],
[
-45.76467093,
-48.63688171,
-10.95330833
],
[
45.76467093,
48.63688171,
10.95330833
],
[
28.14822506,
-17.16667975,
15.07580529
],
[
-28.14822506,
17.16667975,
-15.07580529
],
[
12.51412677,
22.22723754,
30.65631185
],
[
-12.51412677,
-22.22723754,
-30.65631185
],
[
16.48191366,
32.01878431,
10.09197599
],
[
-16.48191366,
-32.01878431,
-10.09197599
],
[
12.51412677,
22.22723754,
-30.65631185
],
[
-12.51412677,
-22.22723754,
30.65631185
],
[
-16.48191366,
-32.01878431,
10.09197599
],
[
16.48191366,
32.01878431,
-10.09197599
]
] |
[] | null | null | null | null | null | null | 67.675153
| 39.90936
| null |
CO_9189329638723248947834162
|
9189329638723248947834162263187246550662341486588287728679747120021362449264746109125663002440601882328965648892143058073999849704845249339560535285075162
|
2669572262000697178744459939326467944497101377331451729536136117008307859144040214159052668009134885431014586423794754352653300586851541652293221184441451
|
[
[
6.2543006,
0,
0
],
[
0.9929189,
6.5819956,
0
],
[
0,
0,
11.22561212
]
] |
[
[
2.85528595,
3.90048443,
4.16462207
],
[
4.39193347,
2.68151098,
7.06099031
],
[
5.79844667,
2.68151321,
1.44813923
],
[
1.44877278,
3.90048247,
9.77747327
],
[
2.35882664,
0.60948675,
1.44818425
],
[
4.8883928,
5.97250886,
9.77742825
],
[
0.95231343,
0.60948434,
7.06094529
],
[
6.29490601,
5.97251127,
4.16466709
],
[
2.32914923,
2.31763246,
5.72834399
],
[
4.9180702,
4.26436295,
5.49726832
],
[
1.49728886,
2.31765907,
0.11557396
],
[
5.74993063,
4.26433641,
11.11003809
],
[
4.42161087,
0.97336508,
0.11553755
],
[
2.82560855,
5.60863034,
11.11007451
],
[
5.25347131,
0.97333853,
5.72838047
],
[
1.99374806,
5.60865696,
5.49723191
],
[
0.83118275,
4.00354283,
3.03231794
],
[
6.41603667,
2.57845252,
8.19329443
],
[
3.74335594,
2.57839131,
2.58052395
],
[
3.50386348,
4.00360405,
8.64508823
],
[
0.33472343,
0.71254496,
2.58048805
],
[
6.91249599,
5.8694504,
8.64512407
],
[
3.00740415,
0.71260617,
8.1933302
],
[
4.23981527,
5.86938918,
3.03228211
]
] |
[
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_3103"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5247888105453387313513828
|
5247888105453387313513828775822485791323606378013307154013931669713024234384164325454413276256585466997423517666004077560012429064025820426243822430049670
| 2025-04-16T18:15:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.100698
|
[
[
4.54549496,
16.964122,
-6.28719646
],
[
-21.60245813,
-13.57346929,
8.28316577
],
[
-1.21999909,
19.92707486,
-9.12395678
],
[
37.54071523,
-4.92552183,
38.17024493
],
[
26.59238822,
-47.20024107,
6.74771597
],
[
33.4701591,
22.22038108,
-30.37540898
],
[
-22.87573439,
-20.46768129,
-5.36043461
],
[
-40.14491726,
19.42764198,
-22.59069703
],
[
4.83463226,
6.62509847,
-9.03171018
],
[
-2.29333425,
-50.48982471,
-5.16366282
],
[
-12.68186374,
41.28569693,
17.43049033
],
[
-1.25406421,
-14.56834042,
39.24763786
],
[
-0.87913104,
-5.15040489,
12.18138839
],
[
5.17380042,
50.08205066,
-8.951903
],
[
0.47011152,
-27.4359918,
21.22019285
],
[
5.71250396,
33.64850252,
5.69395667
],
[
24.22013523,
-9.52505642,
-18.44951293
],
[
-31.72423167,
-6.20713049,
24.68642682
],
[
23.34271851,
-29.53248433,
-45.72262308
],
[
27.60474321,
-15.80656488,
-7.35154125
],
[
-27.72327519,
16.20436242,
5.74931171
],
[
-2.89161141,
28.19205009,
-21.36558356
],
[
-28.21678225,
-9.69424158,
10.36369964
]
] |
[] | null | null | null | null | null | null | 59.225066
| 37.243376
| null |
CO_6747549962565181435047232
|
6747549962565181435047232789865521021211958277847668140842120695224787335851856644241852297910981967115337778837115240004128793605659795645879642890059628
|
9451539713729056602846409750819447373574051195347418142949482449334215728337482309609951421810961739095548000640987180730034572606182304778349199382456627
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46814801,
6.94454,
2.31790002
],
[
4.50846603,
2.398177,
2.35335802
],
[
1.473718,
7.04639398,
2.33962301
],
[
1.41221199,
2.29047901,
2.24491002
],
[
2.87819702,
4.52027202,
0.00025702
],
[
2.96440502,
0.05858902,
0.02289898
],
[
5.92530901,
4.72413401,
4.63063501
],
[
0.03224002,
9.26621602,
0.04876702
],
[
4.410826,
5.52428801,
0.95650502
],
[
4.48056097,
1.037881,
0.909605
],
[
1.56546897,
5.44990601,
0.83768399
],
[
1.46022102,
0.97864199,
0.77931701
],
[
4.46299499,
8.35323001,
3.69607697
],
[
4.45543701,
3.58515698,
3.84718502
],
[
1.44413398,
8.51628597,
3.58947199
],
[
1.49969399,
3.63692798,
3.72402198
],
[
2.86321898,
1.42437402,
3.32365801
],
[
0.186159,
5.953456,
3.150006
],
[
5.852979,
1.56663798,
3.41593101
],
[
2.919774,
7.90482701,
1.48379602
],
[
3.03036702,
3.15509299,
1.39852001
],
[
0.01987198,
7.72758602,
1.37709002
],
[
0.12571098,
3.31508401,
1.41300502
]
] |
[
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_1037"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5227555791651722869079323
|
5227555791651722869079323887106002752827658815672960681818463405659679554943900891985380786459878733632985050960875644535725345468807301997075213107339412
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.490721
|
[
[
23.6962921,
-65.28969484,
27.69571659
],
[
-23.6962921,
65.28969484,
-27.69571659
],
[
-52.42469494,
-14.47718527,
17.06277008
],
[
52.42469494,
14.47718527,
-17.06277008
],
[
23.6962921,
-65.28969484,
-27.69571659
],
[
-23.6962921,
65.28969484,
27.69571659
],
[
52.42469494,
14.47718527,
17.06277008
],
[
-52.42469494,
-14.47718527,
-17.06277008
],
[
30.57971588,
44.13323868,
-22.47136041
],
[
-30.57971588,
-44.13323868,
22.47136041
],
[
0.29229274,
-12.57881476,
22.37269818
],
[
-0.29229274,
12.57881476,
-22.37269818
],
[
-30.57971588,
-44.13323868,
-22.47136041
],
[
30.57971588,
44.13323868,
22.47136041
],
[
-0.29229274,
12.57881476,
22.37269818
],
[
0.29229274,
-12.57881476,
-22.37269818
],
[
7.06881277,
27.28598332,
24.59181528
],
[
-7.06881277,
-27.28598332,
-24.59181528
],
[
31.5920989,
18.63613296,
-2.64392031
],
[
-31.5920989,
-18.63613296,
2.64392031
],
[
7.06881277,
27.28598332,
-24.59181528
],
[
-7.06881277,
-27.28598332,
24.59181528
],
[
-31.5920989,
-18.63613296,
-2.64392031
],
[
31.5920989,
18.63613296,
2.64392031
]
] |
[] | null | null | null | null | null | null | 74.775071
| 48.304962
| null |
CO_8216216653797999096816406
|
8216216653797999096816406295636611456041036387644078837983843049958750833243276625067062452739688476902824347769821462337405787004338446409725906619386795
|
10397743371086923103099320235841598448921307054827299886003143737455223646338713870689569888562739381074842884356171740519125681809575219470715913688594754
|
[
[
5.49534287,
0,
0
],
[
1.71602937,
5.59129781,
0
],
[
0,
0,
9.95051875
]
] |
[
[
3.00871487,
3.31339793,
3.69157149
],
[
4.20265728,
2.27790001,
6.25894732
],
[
5.43849075,
2.27790193,
1.28364816
],
[
1.77288148,
3.31339622,
8.66687076
],
[
2.15070031,
0.51774912,
1.28368806
],
[
5.06067186,
5.07354898,
8.66683086
],
[
0.91486681,
0.51774703,
6.25890743
],
[
6.29650535,
5.07355107,
3.69161138
],
[
2.3435538,
1.96879105,
5.07767356
],
[
4.86781835,
3.62250695,
4.87284525
],
[
1.61264288,
1.96881361,
0.10244619
],
[
5.59872934,
3.62248443,
9.84807234
],
[
4.00980377,
0.82685797,
0.1024139
],
[
3.20156838,
4.76444003,
9.84810463
],
[
4.74071475,
0.82683546,
5.07770584
],
[
2.47065735,
4.7644626,
4.87281297
],
[
1.24344486,
3.40094433,
2.68788336
],
[
5.96792729,
2.19035367,
7.26263545
],
[
3.61956787,
2.19030153,
2.28740769
],
[
3.59180428,
3.40099646,
7.66311095
],
[
0.38543022,
0.60529536,
2.2873759
],
[
6.82594187,
4.98600264,
7.66314274
],
[
2.7337897,
0.60534749,
7.26266717
],
[
4.47758245,
4.98595051,
2.68785158
]
] |
[
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_3536"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.